# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_frfl113
_database_code_depnum_ccdc_archive 'CCDC 2163970'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Milan, Department of Chemistry
Italy
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT794_frfl113             
;
RESPONSE:
In accordance with the oxidation state assumed for the metal.
For details see publication.
;
_vrf_PLAT933_frfl113             
;
RESPONSE:
The most disagreeable reflection:
h   k   l   Fo^2 	 Fc^2 	Error/esd Fc/Fc(max) Res(A)
10  10 -17  2499.72 405.24 11.39     0.051      0.74
was omitted for the refinement.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        n/a
_chemical_name_common            n/a
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         'C48 H40 Cl2 Fe O2 P4'
_chemical_formula_sum            'C48 H40 Cl2 Fe O2 P4'
_chemical_formula_weight         899.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.2692(8)
_cell_length_b                   10.0180(4)
_cell_length_c                   23.2815(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4261.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45788
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.04

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            46568
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         30.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11147
_reflns_number_gt                9365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.842
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+1.5273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11147
_refine_ls_number_parameters     514
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.10697(3) 0.00058(5) 0.78029(2) 0.01660(11) Uani 1 1 d . . . . .
Cl1 Cl 0.04914(6) -0.17503(11) 0.73917(5) 0.0326(2) Uani 1 1 d . . . . .
Cl2 Cl 0.03390(5) 0.13583(11) 0.83399(4) 0.0306(2) Uani 1 1 d . . . . .
P1 P 0.23534(5) -0.02293(9) 0.88667(4) 0.01521(18) Uani 1 1 d . . . . .
P2 P 0.22541(5) -0.20007(9) 0.94214(4) 0.01659(19) Uani 1 1 d . . . . .
P3 P 0.19258(5) 0.16246(8) 0.66535(4) 0.01457(17) Uani 1 1 d . . . . .
P4 P 0.22247(5) 0.04542(9) 0.58953(4) 0.01543(18) Uani 1 1 d . . . . .
O1 O 0.19641(13) -0.0265(2) 0.82969(11) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.15611(15) 0.0914(2) 0.71390(11) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.33266(19) -0.0156(3) 0.87505(15) 0.0175(7) Uani 1 1 d . . . . .
C2 C 0.3780(2) 0.0611(4) 0.90977(16) 0.0211(8) Uani 1 1 d . . . . .
H2 H 0.357506 0.113662 0.939696 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4534(2) 0.0613(4) 0.90086(19) 0.0271(9) Uani 1 1 d . . . . .
H3 H 0.484319 0.115396 0.923953 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4828(2) -0.0182(4) 0.85799(19) 0.0288(9) Uani 1 1 d . . . . .
H4 H 0.534284 -0.019981 0.852322 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4382(2) -0.0948(4) 0.82351(18) 0.0258(9) Uani 1 1 d . . . . .
H5 H 0.458915 -0.148267 0.794000 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3629(2) -0.0938(3) 0.83188(17) 0.0204(7) Uani 1 1 d . . . . .
H6 H 0.332128 -0.146515 0.808079 0.024 Uiso 1 1 calc R U . . .
C7 C 0.20863(19) 0.1178(4) 0.92979(16) 0.0179(7) Uani 1 1 d . . . . .
C8 C 0.2025(2) 0.1096(4) 0.98934(16) 0.0201(8) Uani 1 1 d . . . . .
H8 H 0.215129 0.029302 1.008690 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1780(2) 0.2185(4) 1.02008(17) 0.0230(8) Uani 1 1 d . . . . .
H9 H 0.173157 0.213202 1.060649 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1605(2) 0.3352(4) 0.99181(18) 0.0232(8) Uani 1 1 d . . . . .
H10 H 0.143533 0.409943 1.013089 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1673(2) 0.3444(4) 0.93310(18) 0.0248(8) Uani 1 1 d . . . . .
H11 H 0.155522 0.425416 0.914041 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1914(2) 0.2360(4) 0.90202(17) 0.0230(8) Uani 1 1 d . . . . .
H12 H 0.196075 0.242212 0.861477 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2387(2) -0.3226(3) 0.88459(17) 0.0190(7) Uani 1 1 d . . . . .
C14 C 0.1858(2) -0.3507(4) 0.84319(17) 0.0219(8) Uani 1 1 d . . . . .
H14 H 0.140298 -0.304935 0.843639 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1998(2) -0.4451(4) 0.80170(18) 0.0294(9) Uani 1 1 d . . . . .
H15 H 0.163544 -0.465252 0.773746 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2668(3) -0.5113(4) 0.80049(18) 0.0320(10) Uani 1 1 d . . . . .
H16 H 0.276154 -0.576174 0.771657 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3199(2) -0.4830(4) 0.84102(19) 0.0288(9) Uani 1 1 d . . . . .
H17 H 0.365699 -0.527776 0.840148 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3055(2) -0.3886(4) 0.88286(17) 0.0217(8) Uani 1 1 d . . . . .
H18 H 0.341736 -0.368731 0.910814 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1274(2) -0.2089(4) 0.95723(16) 0.0185(7) Uani 1 1 d . . . . .
C20 C 0.1078(2) -0.2781(4) 1.00655(18) 0.0274(9) Uani 1 1 d . . . . .
H20 H 0.144601 -0.315128 1.030563 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0342(2) -0.2934(5) 1.02094(19) 0.0357(10) Uani 1 1 d . . . . .
H21 H 0.021020 -0.340377 1.054849 0.043 Uiso 1 1 calc R U . . .
C22 C -0.0194(2) -0.2409(4) 0.9863(2) 0.0301(9) Uani 1 1 d . . . . .
H22 H -0.069511 -0.253482 0.995674 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0000(2) -0.1698(4) 0.93792(19) 0.0290(9) Uani 1 1 d . . . . .
H23 H -0.036864 -0.131924 0.914211 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0725(2) -0.1538(4) 0.92393(18) 0.0268(9) Uani 1 1 d . . . . .
H24 H 0.085226 -0.103833 0.890703 0.032 Uiso 1 1 calc R U . . .
C25 C 0.28185(19) 0.2211(3) 0.68607(16) 0.0160(7) Uani 1 1 d . . . . .
C26 C 0.3205(2) 0.3089(4) 0.65107(17) 0.0233(8) Uani 1 1 d . . . . .
H26 H 0.299032 0.341059 0.616569 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3897(2) 0.3491(4) 0.66645(19) 0.0285(9) Uani 1 1 d . . . . .
H27 H 0.416211 0.408522 0.642401 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4209(2) 0.3031(4) 0.71697(19) 0.0276(9) Uani 1 1 d . . . . .
H28 H 0.468555 0.331716 0.727592 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3831(2) 0.2164(4) 0.75177(18) 0.0253(8) Uani 1 1 d . . . . .
H29 H 0.404653 0.185598 0.786473 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3135(2) 0.1736(3) 0.73623(16) 0.0201(7) Uani 1 1 d . . . . .
H30 H 0.287714 0.112206 0.759834 0.024 Uiso 1 1 calc R U . . .
C31 C 0.14122(18) 0.3068(3) 0.64389(16) 0.0167(7) Uani 1 1 d . . . . .
C32 C 0.0943(2) 0.3630(4) 0.68473(17) 0.0216(8) Uani 1 1 d . . . . .
H32 H 0.086211 0.318947 0.720313 0.026 Uiso 1 1 calc R U . . .
C33 C 0.0597(2) 0.4822(4) 0.67329(19) 0.0278(9) Uani 1 1 d . . . . .
H33 H 0.028397 0.520789 0.701295 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0704(2) 0.5464(4) 0.6213(2) 0.0299(9) Uani 1 1 d . . . . .
H34 H 0.046891 0.629195 0.613850 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1154(2) 0.4894(4) 0.58001(19) 0.0278(9) Uani 1 1 d . . . . .
H35 H 0.122111 0.532472 0.544031 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1506(2) 0.3694(4) 0.59135(17) 0.0207(7) Uani 1 1 d . . . . .
H36 H 0.181241 0.330168 0.563020 0.025 Uiso 1 1 calc R U . . .
C37 C 0.13679(19) -0.0257(3) 0.56253(15) 0.0159(7) Uani 1 1 d . . . . .
C38 C 0.0723(2) -0.0417(4) 0.59318(17) 0.0210(7) Uani 1 1 d . . . . .
H38 H 0.069920 -0.015092 0.632303 0.025 Uiso 1 1 calc R U . . .
C39 C 0.0111(2) -0.0967(4) 0.56674(18) 0.0232(8) Uani 1 1 d . . . . .
H39 H -0.033011 -0.107552 0.587798 0.028 Uiso 1 1 calc R U . . .
C40 C 0.0144(2) -0.1355(4) 0.50977(18) 0.0242(8) Uani 1 1 d . . . . .
H40 H -0.027665 -0.171647 0.491549 0.029 Uiso 1 1 calc R U . . .
C41 C 0.0791(2) -0.1217(4) 0.47930(17) 0.0236(8) Uani 1 1 d . . . . .
H41 H 0.081626 -0.149731 0.440361 0.028 Uiso 1 1 calc R U . . .
C42 C 0.1400(2) -0.0672(3) 0.50565(16) 0.0190(7) Uani 1 1 d . . . . .
H42 H 0.184292 -0.057946 0.484697 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2658(2) -0.0897(3) 0.63069(15) 0.0166(7) Uani 1 1 d . . . . .
C44 C 0.3403(2) -0.0796(4) 0.64165(16) 0.0199(8) Uani 1 1 d . . . . .
H44 H 0.366699 -0.002850 0.629598 0.024 Uiso 1 1 calc R U . . .
C45 C 0.3764(2) -0.1829(4) 0.67046(17) 0.0235(8) Uani 1 1 d . . . . .
H45 H 0.427177 -0.175391 0.678567 0.028 Uiso 1 1 calc R U . . .
C46 C 0.3389(2) -0.2947(4) 0.68707(18) 0.0261(9) Uani 1 1 d . . . . .
H46 H 0.363808 -0.365143 0.706139 0.031 Uiso 1 1 calc R U . . .
C47 C 0.2643(2) -0.3049(4) 0.67597(19) 0.0283(9) Uani 1 1 d . . . . .
H47 H 0.238416 -0.382781 0.687333 0.034 Uiso 1 1 calc R U . . .
C48 C 0.2275(2) -0.2020(4) 0.64836(17) 0.0226(8) Uani 1 1 d . . . . .
H48 H 0.176355 -0.208479 0.641606 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 O2 2.005(3) . ?
Fe1 O1 2.017(2) . ?
Fe1 Cl1 2.2644(11) . ?
Fe1 Cl2 2.2761(11) . ?
P1 O1 1.505(3) . ?
P1 C7 1.798(4) . ?
P1 C1 1.800(4) . ?
P1 P2 2.2024(13) . ?
P2 C19 1.826(4) . ?
P2 C13 1.833(4) . ?
P3 O2 1.493(3) . ?
P3 C31 1.795(4) . ?
P3 C25 1.799(4) . ?
P3 P4 2.1883(13) . ?
P4 C37 1.831(4) . ?
P4 C43 1.838(4) . ?
C1 C6 1.389(5) . ?
C1 C2 1.390(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(5) . ?
C7 C8 1.393(5) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(5) . ?
C13 C14 1.394(5) . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.383(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.387(5) . ?
C25 C26 1.391(5) . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.385(5) . ?
C31 C32 1.399(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 C42 1.389(5) . ?
C38 C39 1.389(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.388(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.398(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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
O2 Fe1 O1 97.92(11) . . ?
O2 Fe1 Cl1 103.62(8) . . ?
O1 Fe1 Cl1 120.99(8) . . ?
O2 Fe1 Cl2 114.57(8) . . ?
O1 Fe1 Cl2 104.00(8) . . ?
Cl1 Fe1 Cl2 114.90(5) . . ?
O1 P1 C7 112.47(16) . . ?
O1 P1 C1 109.58(16) . . ?
C7 P1 C1 108.66(17) . . ?
O1 P1 P2 117.31(11) . . ?
C7 P1 P2 106.38(12) . . ?
C1 P1 P2 101.67(12) . . ?
C19 P2 C13 103.80(16) . . ?
C19 P2 P1 103.44(13) . . ?
C13 P2 P1 95.72(12) . . ?
O2 P3 C31 111.21(16) . . ?
O2 P3 C25 110.93(16) . . ?
C31 P3 C25 106.58(16) . . ?
O2 P3 P4 117.81(11) . . ?
C31 P3 P4 109.74(13) . . ?
C25 P3 P4 99.51(12) . . ?
C37 P4 C43 105.12(16) . . ?
C37 P4 P3 105.79(12) . . ?
C43 P4 P3 94.67(12) . . ?
P1 O1 Fe1 151.90(16) . . ?
P3 O2 Fe1 178.44(18) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 P1 118.6(3) . . ?
C2 C1 P1 121.6(3) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 P1 118.1(3) . . ?
C8 C7 P1 122.1(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P2 117.2(3) . . ?
C14 C13 P2 123.3(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.4(4) . . ?
C24 C19 P2 125.7(3) . . ?
C20 C19 P2 115.9(3) . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 C25 C26 119.9(3) . . ?
C30 C25 P3 119.4(3) . . ?
C26 C25 P3 120.6(3) . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.6(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C36 C31 C32 119.6(3) . . ?
C36 C31 P3 123.1(3) . . ?
C32 C31 P3 117.1(3) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 119.4(3) . . ?
C38 C37 P4 126.5(3) . . ?
C42 C37 P4 114.1(3) . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 120.5(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 119.9(3) . . ?
C48 C43 P4 122.3(3) . . ?
C44 C43 P4 117.7(3) . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.9(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C43 C48 C47 119.7(4) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?

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
C7 P1 O1 Fe1 -37.8(4) . . . . ?
C1 P1 O1 Fe1 -158.8(3) . . . . ?
P2 P1 O1 Fe1 86.1(3) . . . . ?
O1 P1 C1 C6 -41.1(3) . . . . ?
C7 P1 C1 C6 -164.3(3) . . . . ?
P2 P1 C1 C6 83.7(3) . . . . ?
O1 P1 C1 C2 141.9(3) . . . . ?
C7 P1 C1 C2 18.7(3) . . . . ?
P2 P1 C1 C2 -93.3(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
P1 C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
P1 C1 C6 C5 -177.2(3) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
O1 P1 C7 C12 -33.6(3) . . . . ?
C1 P1 C7 C12 87.9(3) . . . . ?
P2 P1 C7 C12 -163.3(3) . . . . ?
O1 P1 C7 C8 144.1(3) . . . . ?
C1 P1 C7 C8 -94.4(3) . . . . ?
P2 P1 C7 C8 14.4(3) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
P1 C7 C8 C9 -176.5(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C8 C7 C12 C11 -0.8(6) . . . . ?
P1 C7 C12 C11 177.0(3) . . . . ?
C19 P2 C13 C18 -148.3(3) . . . . ?
P1 P2 C13 C18 106.4(3) . . . . ?
C19 P2 C13 C14 32.1(4) . . . . ?
P1 P2 C13 C14 -73.2(3) . . . . ?
C18 C13 C14 C15 1.1(6) . . . . ?
P2 C13 C14 C15 -179.3(3) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C14 C13 C18 C17 -0.7(6) . . . . ?
P2 C13 C18 C17 179.7(3) . . . . ?
C13 P2 C19 C24 -76.4(4) . . . . ?
P1 P2 C19 C24 23.1(4) . . . . ?
C13 P2 C19 C20 103.3(3) . . . . ?
P1 P2 C19 C20 -157.3(3) . . . . ?
C24 C19 C20 C21 1.4(6) . . . . ?
P2 C19 C20 C21 -178.3(3) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C22 C23 C24 C19 0.7(7) . . . . ?
C20 C19 C24 C23 -1.9(6) . . . . ?
P2 C19 C24 C23 177.7(3) . . . . ?
O2 P3 C25 C30 13.6(3) . . . . ?
C31 P3 C25 C30 134.8(3) . . . . ?
P4 P3 C25 C30 -111.2(3) . . . . ?
O2 P3 C25 C26 -169.2(3) . . . . ?
C31 P3 C25 C26 -48.0(3) . . . . ?
P4 P3 C25 C26 66.1(3) . . . . ?
C30 C25 C26 C27 -0.4(6) . . . . ?
P3 C25 C26 C27 -177.7(3) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C26 C25 C30 C29 1.3(5) . . . . ?
P3 C25 C30 C29 178.6(3) . . . . ?
C28 C29 C30 C25 -1.3(6) . . . . ?
O2 P3 C31 C36 -161.9(3) . . . . ?
C25 P3 C31 C36 77.1(3) . . . . ?
P4 P3 C31 C36 -29.7(3) . . . . ?
O2 P3 C31 C32 23.5(3) . . . . ?
C25 P3 C31 C32 -97.5(3) . . . . ?
P4 P3 C31 C32 155.6(2) . . . . ?
C36 C31 C32 C33 -2.2(5) . . . . ?
P3 C31 C32 C33 172.6(3) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C32 C31 C36 C35 2.0(5) . . . . ?
P3 C31 C36 C35 -172.5(3) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C43 P4 C37 C38 79.4(3) . . . . ?
P3 P4 C37 C38 -20.0(3) . . . . ?
C43 P4 C37 C42 -100.0(3) . . . . ?
P3 P4 C37 C42 160.6(2) . . . . ?
C42 C37 C38 C39 -1.1(5) . . . . ?
P4 C37 C38 C39 179.5(3) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C39 C40 C41 C42 -1.0(6) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C38 C37 C42 C41 1.2(5) . . . . ?
P4 C37 C42 C41 -179.4(3) . . . . ?
C37 P4 C43 C48 -16.0(4) . . . . ?
P3 P4 C43 C48 91.8(3) . . . . ?
C37 P4 C43 C44 161.0(3) . . . . ?
P3 P4 C43 C44 -91.3(3) . . . . ?
C48 C43 C44 C45 0.0(5) . . . . ?
P4 C43 C44 C45 -177.0(3) . . . . ?
C43 C44 C45 C46 1.1(6) . . . . ?
C44 C45 C46 C47 -0.9(6) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C44 C43 C48 C47 -1.2(6) . . . . ?
P4 C43 C48 C47 175.7(3) . . . . ?
C46 C47 C48 C43 1.4(6) . . . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of n-pentane into a toluene solution'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_frfl091
_database_code_depnum_ccdc_archive 'CCDC 2163972'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Milan, Department of Chemistry
Italy
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_frfl091             
;
RESPONSE:
Due to an improper strategy for the measurement a small cusp of data 
was not measured below a resolution of sigma(theta)/lambda=0.6. How-
ever, the fraction of missing data was small and it was carefully 
checked that this has no influence on the correctness of the model.
;
_vrf_PLAT911_frfl091             
;
RESPONSE:
Due to an improper strategy for the measurement a small cusp of data 
was not measured below a resolution of sigma(theta)/lambda=0.6. How-
ever, the fraction of missing data was small and it was carefully 
checked that this has no influence on the correctness of the model.
;
_vrf_PLAT912_frfl091             
;
RESPONSE:
Due to an improper strategy for the measurement a small cusp of data 
was not measured below a resolution of sigma(theta)/lambda=0.6. How-
ever, the fraction of missing data was small and it was carefully 
checked that this has no influence on the correctness of the model.
;
_vrf_PLAT933_frfl091             
;
RESPONSE:
The most disagreeable reflection:
h   k   l   Fo^2    Fc^2    Error/esd Fc/Fc(max) Res(A)
3   21   8  784.32  5824.45 13.02     0.129      0.69
was omitted for the final refinement.
;
_vrf_PLAT971_frfl091             
;
RESPONSE:
No twinning, solvent molecules or other unaccounted problems that 
would require a correction of the model could be identified.
;
_vrf_PLAT972_frfl091             
;
RESPONSE:
No twinning, solvent molecules or other unaccounted problems that 
would require a correction of the model could be identified.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        n/a
_chemical_name_common            n/a
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         'C24 H20 Au2 Cl2 O P2'
_chemical_formula_sum            'C24 H20 Au2 Cl2 O P2'
_chemical_formula_weight         851.17

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   8.9878(11)
_cell_length_b                   16.301(2)
_cell_length_c                   16.7718(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.113(9)
_cell_angle_gamma                90
_cell_volume                     2402.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22791
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.55

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    12.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0471
_exptl_absorpt_correction_T_max  0.1555
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            14860
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         31.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6619
_reflns_number_gt                5757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+9.1854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6619
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
P1 P 0.89615(13) 0.71066(8) 0.54183(7) 0.0136(2) Uani 1 1 d . . . . .
C1 C 0.9692(5) 0.6481(3) 0.4714(3) 0.0155(9) Uani 1 1 d . . . . .
P2 P 0.57374(13) 0.73875(8) 0.50820(7) 0.0122(2) Uani 1 1 d . . . . .
C2 C 1.0918(6) 0.5971(3) 0.5013(3) 0.0192(10) Uani 1 1 d . . . . .
H2 H 1.130646 0.592716 0.558328 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl 0.83422(14) 0.60628(8) 0.77959(7) 0.0195(2) Uani 1 1 d . . . . .
C4 C 1.0997(7) 0.5588(4) 0.3642(4) 0.0289(13) Uani 1 1 d . . . . .
H4 H 1.145540 0.528845 0.327148 0.035 Uiso 1 1 calc R U . . .
C8 C 1.0849(6) 0.8242(4) 0.6337(3) 0.0220(11) Uani 1 1 d . . . . .
H8 H 1.075379 0.792251 0.679712 0.026 Uiso 1 1 calc R U . . .
Au2 Au 0.52330(2) 0.61856(2) 0.55725(2) 0.01438(5) Uani 1 1 d . . . . .
C7 C 1.0100(5) 0.8009(3) 0.5564(3) 0.0151(9) Uani 1 1 d . . . . .
Au1 Au 0.86209(2) 0.65527(2) 0.65654(2) 0.01390(5) Uani 1 1 d . . . . .
C6 C 0.9104(6) 0.6531(4) 0.3885(3) 0.0262(12) Uani 1 1 d . . . . .
H6 H 0.825179 0.687275 0.368240 0.031 Uiso 1 1 calc R U . . .
Cl2 Cl 0.47088(16) 0.49662(8) 0.61290(7) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.9764(7) 0.6082(4) 0.3355(3) 0.0291(13) Uani 1 1 d . . . . .
H5 H 0.936090 0.611426 0.278495 0.035 Uiso 1 1 calc R U . . .
C9 C 1.1738(7) 0.8943(4) 0.6439(4) 0.0272(12) Uani 1 1 d . . . . .
H9 H 1.224379 0.910610 0.697028 0.033 Uiso 1 1 calc R U . . .
C10 C 1.1894(6) 0.9402(4) 0.5778(4) 0.0290(12) Uani 1 1 d . . . . .
H10 H 1.252362 0.987562 0.585305 0.035 Uiso 1 1 calc R U . . .
C11 C 1.1150(7) 0.9183(4) 0.5010(4) 0.0284(12) Uani 1 1 d . . . . .
H11 H 1.124753 0.951138 0.455660 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0256(6) 0.8486(4) 0.4892(3) 0.0210(10) Uani 1 1 d . . . . .
H12 H 0.975113 0.833122 0.435719 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4610(5) 0.7733(3) 0.4134(3) 0.0131(8) Uani 1 1 d . . . . .
C14 C 0.5253(5) 0.8150(3) 0.3565(3) 0.0154(9) Uani 1 1 d . . . . .
H14 H 0.632418 0.822361 0.366164 0.018 Uiso 1 1 calc R U . . .
C15 C 0.4346(6) 0.8458(3) 0.2864(3) 0.0170(9) Uani 1 1 d . . . . .
H15 H 0.478840 0.873939 0.247552 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2782(6) 0.8352(3) 0.2730(3) 0.0201(10) Uani 1 1 d . . . . .
H16 H 0.215064 0.856373 0.224749 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2142(6) 0.7944(4) 0.3291(3) 0.0243(11) Uani 1 1 d . . . . .
H17 H 0.106860 0.788049 0.319828 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3057(5) 0.7624(3) 0.3992(3) 0.0187(10) Uani 1 1 d . . . . .
H18 H 0.261404 0.733128 0.437274 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5804(5) 0.8213(3) 0.5792(3) 0.0154(9) Uani 1 1 d . . . . .
C20 C 0.5577(6) 0.8044(3) 0.6572(3) 0.0203(10) Uani 1 1 d . . . . .
H20 H 0.534799 0.749952 0.670944 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5683(7) 0.8659(4) 0.7146(3) 0.0259(12) Uani 1 1 d . . . . .
H21 H 0.552086 0.854219 0.767580 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6024(7) 0.9442(4) 0.6944(3) 0.0267(12) Uani 1 1 d . . . . .
H22 H 0.612366 0.986415 0.734192 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6225(6) 0.9627(4) 0.6165(3) 0.0243(11) Uani 1 1 d . . . . .
H23 H 0.642733 1.017416 0.602550 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6128(7) 0.9010(4) 0.5598(3) 0.0259(12) Uani 1 1 d . . . . .
H24 H 0.628429 0.913096 0.506753 0.031 Uiso 1 1 calc R U . . .
O1 O 0.7391(4) 0.7423(2) 0.48474(19) 0.0159(7) Uani 1 1 d . . . . .
C3 C 1.1570(6) 0.5526(3) 0.4470(4) 0.0248(11) Uani 1 1 d . . . . .
H3 H 1.241416 0.517837 0.466892 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P1 O1 1.615(3) . ?
P1 C7 1.780(5) . ?
P1 C1 1.786(5) . ?
P1 Au1 2.2041(12) . ?
C1 C6 1.383(7) . ?
C1 C2 1.387(7) . ?
P2 O1 1.616(3) . ?
P2 C13 1.788(5) . ?
P2 C19 1.790(5) . ?
P2 Au2 2.2086(13) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
Cl1 Au1 2.2751(12) . ?
C4 C5 1.373(9) . ?
C4 C3 1.379(9) . ?
C4 H4 0.9500 . ?
C8 C7 1.383(7) . ?
C8 C9 1.383(8) . ?
C8 H8 0.9500 . ?
Au2 Cl2 2.2867(13) . ?
Au2 Au1 3.2055(5) . ?
C7 C12 1.401(7) . ?
C6 C5 1.378(8) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.377(6) . ?
C13 C14 1.392(7) . ?
C14 C15 1.377(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(8) . ?
C19 C20 1.392(6) . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C3 H3 0.9500 . ?

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
O1 P1 C7 102.9(2) . . ?
O1 P1 C1 100.8(2) . . ?
C7 P1 C1 106.4(2) . . ?
O1 P1 Au1 112.59(13) . . ?
C7 P1 Au1 113.57(16) . . ?
C1 P1 Au1 118.73(18) . . ?
C6 C1 C2 120.4(5) . . ?
C6 C1 P1 121.0(4) . . ?
C2 C1 P1 118.5(4) . . ?
O1 P2 C13 98.7(2) . . ?
O1 P2 C19 103.4(2) . . ?
C13 P2 C19 106.8(2) . . ?
O1 P2 Au2 113.17(14) . . ?
C13 P2 Au2 119.23(17) . . ?
C19 P2 Au2 113.58(17) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
P2 Au2 Cl2 177.70(4) . . ?
P2 Au2 Au1 77.35(3) . . ?
Cl2 Au2 Au1 101.82(4) . . ?
C8 C7 C12 119.4(5) . . ?
C8 C7 P1 120.6(4) . . ?
C12 C7 P1 120.0(4) . . ?
P1 Au1 Cl1 175.94(5) . . ?
P1 Au1 Au2 85.05(3) . . ?
Cl1 Au1 Au2 97.60(3) . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 119.7(4) . . ?
C18 C13 P2 118.6(4) . . ?
C14 C13 P2 121.6(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.8(5) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 119.1(5) . . ?
C24 C19 P2 121.9(4) . . ?
C20 C19 P2 119.0(4) . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
P1 O1 P2 125.3(2) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?

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
O1 P1 C1 C6 14.9(5) . . . . ?
C7 P1 C1 C6 -92.2(5) . . . . ?
Au1 P1 C1 C6 138.3(4) . . . . ?
O1 P1 C1 C2 -168.4(4) . . . . ?
C7 P1 C1 C2 84.6(4) . . . . ?
Au1 P1 C1 C2 -45.0(5) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
P1 C1 C2 C3 -175.3(4) . . . . ?
C9 C8 C7 C12 0.2(8) . . . . ?
C9 C8 C7 P1 179.5(4) . . . . ?
O1 P1 C7 C8 130.7(4) . . . . ?
C1 P1 C7 C8 -123.7(4) . . . . ?
Au1 P1 C7 C8 8.7(5) . . . . ?
O1 P1 C7 C12 -49.9(4) . . . . ?
C1 P1 C7 C12 55.6(5) . . . . ?
Au1 P1 C7 C12 -171.9(4) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
P1 C1 C6 C5 175.5(5) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C1 C6 C5 C4 -0.1(10) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C9 C10 C11 1.3(9) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C10 C11 C12 C7 0.8(9) . . . . ?
C8 C7 C12 C11 -0.3(8) . . . . ?
P1 C7 C12 C11 -179.6(4) . . . . ?
O1 P2 C13 C18 165.5(4) . . . . ?
C19 P2 C13 C18 -87.6(4) . . . . ?
Au2 P2 C13 C18 42.8(5) . . . . ?
O1 P2 C13 C14 -18.5(4) . . . . ?
C19 P2 C13 C14 88.3(4) . . . . ?
Au2 P2 C13 C14 -141.3(4) . . . . ?
C18 C13 C14 C15 0.2(7) . . . . ?
P2 C13 C14 C15 -175.6(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
P2 C13 C18 C17 174.9(4) . . . . ?
C16 C17 C18 C13 1.4(8) . . . . ?
O1 P2 C19 C24 56.0(5) . . . . ?
C13 P2 C19 C24 -47.5(5) . . . . ?
Au2 P2 C19 C24 179.0(4) . . . . ?
O1 P2 C19 C20 -121.7(4) . . . . ?
C13 P2 C19 C20 134.8(4) . . . . ?
Au2 P2 C19 C20 1.3(4) . . . . ?
C24 C19 C20 C21 -0.4(8) . . . . ?
P2 C19 C20 C21 177.3(4) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 1.7(9) . . . . ?
C21 C22 C23 C24 -2.1(9) . . . . ?
C22 C23 C24 C19 1.2(9) . . . . ?
C20 C19 C24 C23 0.0(8) . . . . ?
P2 C19 C24 C23 -177.7(4) . . . . ?
C7 P1 O1 P2 -120.1(3) . . . . ?
C1 P1 O1 P2 130.1(3) . . . . ?
Au1 P1 O1 P2 2.6(3) . . . . ?
C13 P2 O1 P1 -174.3(3) . . . . ?
C19 P2 O1 P1 76.1(3) . . . . ?
Au2 P2 O1 P1 -47.2(3) . . . . ?
C5 C4 C3 C2 -0.9(9) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?

_refine_diff_density_max         1.404
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.217


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-pentane, layering'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_frfl074a
_database_code_depnum_ccdc_archive 'CCDC 2163973'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Milan, Department of Chemistry
Italy
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT154_frfl074a            
;
RESPONSE:
Provided data is correct. Unrounded standard uncertainties show 
slight differences.
;
_vrf_PLAT232_frfl074a            
;
RESPONSE:
Caused bond of P atom to split positions of the Cu atom.
;
_vrf_PLAT300_frfl074a            
;
RESPONSE:
The complex crystallized on an inversion center. The second acetoni-
trile molecule (N2) must have an occupancy of 50% because of its vi-
cinity to an inversion center and, in fact, refines well. An addi-
tional disorder related to the former is observed for the Cu atom 
which splits to two positions corresponding to the two different co-
ordination environments: One for a coordination by three (P1,P2,N1) 
donor atoms and one for the a coordination of four (P1,P2,N1,N2) do-
nor atoms. Because of the occupancy of the second acetonitrile (N2) 
the occupancies of both Cu positions were as well fixed to 50%.
;
_vrf_PLAT301_frfl074a            
;
RESPONSE:
The complex crystallized on an inversion center. The second acetoni-
trile molecule (N2) must have an occupancy of 50% because of its vi-
cinity to an inversion center and, in fact, refines well. An addi-
tional disorder related to the former is observed for the Cu atom 
which splits to two positions corresponding to the two different co-
ordination environments: One for a coordination by three (P1,P2,N1) 
donor atoms and one for the a coordination of four (P1,P2,N1,N2) do-
nor atoms. Because of the occupancy of the second acetonitrile (N2) 
the occupancies of both Cu positions were as well fixed to 50%.
;
_vrf_PLAT779_frfl074a            
;
RESPONSE:
Pseudo bond is cancel Cu1-Cu2 is cancelled from the connectivity 
list.
;
_vrf_PLAT789_frfl074a            
;
RESPONSE:
The complex crystallized on an inversion center. The second acetoni-
trile molecule (N2) must have an occupancy of 50% because of its vi-
cinity to an inversion center and, in fact, refines well. An addi-
tional disorder related to the former is observed for the Cu atom 
which splits to two positions corresponding to the two different co-
ordination environments: One for a coordination by three (P1,P2,N1) 
donor atoms and one for the a coordination of four (P1,P2,N1,N2) do-
nor atoms. Because of the occupancy of the second acetonitrile (N2) 
the occupancies of both Cu positions were as well fixed to 50%.
;
_vrf_PLAT911_frfl074a            
;
RESPONSE:
Caused by beamstop. However, the fraction of missing data is very 
small, and it was carefully checked that this has no influence on the 
correctness of the model.
;
_vrf_PLAT933_frfl074a            
;
RESPONSE:
The most disagreeable reflections:
h   k   l   Fo^2    Fc^2    Error/esd Fc/Fc(max) Res(A)
14  -4   4  5.05    501.65  11.75     0.104      0.71
10 -10  10  -1.25   359.18  10.36     0.088      0.75
were omitted for the final refinement.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        n/a
_chemical_name_common            n/a
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         'C54 H49 Cu2 N3 O2 P4, 2(F6 P)'
_chemical_formula_sum            'C54 H49 Cu2 F12 N3 O2 P6'
_chemical_formula_weight         1312.86

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.708(6)
_cell_length_b                   12.106(8)
_cell_length_c                   12.285(4)
_cell_angle_alpha                112.48(4)
_cell_angle_beta                 96.83(4)
_cell_angle_gamma                104.09(4)
_cell_volume                     1386.8(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12062
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      31.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            17633
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         32.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7480
_reflns_number_gt                5038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_refine_special_details          
;
The complex crystallized on an inversion center. The second acetoni-
trile molecule (N2) must have an occupancy of 50% because of its vi-
cinity to an inversion center and, in fact, refines well. An addi-
tional disorder related to the former is observed for the Cu atom
which splits to two positions corresponding to the two different co-
ordination environments: One for a coordination by three (P1,P2,N1)
donor atoms and one for the coordination of four (P1,P2,N1,N2) do-
nor atoms. Because of the occupancy of the second acetonitrile (N2)
the occupancies of both Cu positions were as well fixed to 50%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7480
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2631(2) 0.6259(2) 0.32848(17) 0.0287(6) Uani 1 1 d G . . . .
C2 C 0.2575(3) 0.5513(2) 0.2083(2) 0.0755(16) Uani 1 1 d G . . . .
H2 H 0.309165 0.495865 0.189664 0.091 Uiso 1 1 calc R U . . .
C3 C 0.1763(3) 0.5578(3) 0.11536(15) 0.099(2) Uani 1 1 d G . . . .
H3 H 0.172471 0.506840 0.033214 0.119 Uiso 1 1 calc R U . . .
C4 C 0.1007(3) 0.6390(3) 0.1426(2) 0.0603(12) Uani 1 1 d G . . . .
H4 H 0.045231 0.643431 0.079090 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1063(2) 0.7136(2) 0.2628(2) 0.0544(11) Uani 1 1 d G . . . .
H5 H 0.054683 0.769049 0.281417 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1875(2) 0.7071(2) 0.35573(17) 0.0409(8) Uani 1 1 d G . . . .
H6 H 0.191376 0.758076 0.437869 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4577(3) 0.7882(3) 0.5435(2) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.5723(3) 0.8467(3) 0.5191(3) 0.0326(7) Uani 1 1 d . . . . .
H8 H 0.606267 0.799627 0.455084 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6364(3) 0.9728(3) 0.5878(3) 0.0414(8) Uani 1 1 d . . . . .
H9 H 0.714658 1.013081 0.571082 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5874(3) 1.0415(3) 0.6816(3) 0.0402(8) Uani 1 1 d . . . . .
H10 H 0.631716 1.129042 0.728342 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4746(3) 0.9835(3) 0.7072(3) 0.0366(7) Uani 1 1 d . . . . .
H11 H 0.442005 1.030698 0.772377 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4091(3) 0.8570(3) 0.6385(3) 0.0311(6) Uani 1 1 d . . . . .
H12 H 0.331149 0.816930 0.655803 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7336(3) 0.3929(3) 0.2552(3) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.6322(4) 0.2954(3) 0.1629(3) 0.0444(9) Uani 1 1 d . . . . .
H14 H 0.542854 0.282860 0.169586 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6621(5) 0.2164(4) 0.0609(4) 0.0641(13) Uani 1 1 d . . . . .
H15 H 0.592924 0.150222 -0.003383 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7930(5) 0.2336(4) 0.0524(4) 0.0619(12) Uani 1 1 d . . . . .
H16 H 0.813022 0.176690 -0.016257 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8928(4) 0.3312(4) 0.1413(4) 0.0532(10) Uani 1 1 d . . . . .
H17 H 0.981810 0.344644 0.133534 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8632(3) 0.4108(3) 0.2433(3) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.932616 0.478532 0.306007 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8270(3) 0.6296(2) 0.4629(2) 0.0229(5) Uani 1 1 d . . . . .
C20 C 0.9193(3) 0.6614(3) 0.5667(3) 0.0310(7) Uani 1 1 d . . . . .
H20 H 0.916067 0.603101 0.601410 0.037 Uiso 1 1 calc R U . . .
C21 C 1.0168(3) 0.7774(3) 0.6212(3) 0.0359(7) Uani 1 1 d . . . . .
H21 H 1.080428 0.798669 0.692740 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0211(3) 0.8606(3) 0.5718(3) 0.0383(8) Uani 1 1 d . . . . .
H22 H 1.087523 0.940646 0.608966 0.046 Uiso 1 1 calc R U . . .
C23 C 0.9296(3) 0.8292(3) 0.4686(3) 0.0379(8) Uani 1 1 d . . . . .
H23 H 0.933329 0.887909 0.434352 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8323(3) 0.7143(3) 0.4134(3) 0.0273(6) Uani 1 1 d . . . . .
H24 H 0.769261 0.693603 0.341652 0.033 Uiso 1 1 calc R U . . .
F1 F 0.05070(19) 0.12215(18) 0.8009(2) 0.0490(5) Uani 1 1 d . . . . .
F2 F 0.2579(2) 0.1438(2) 0.7805(2) 0.0653(7) Uani 1 1 d . . . . .
F3 F 0.1747(2) 0.04226(19) 0.8869(2) 0.0564(6) Uani 1 1 d . . . . .
F4 F 0.3272(3) 0.2288(3) 0.9849(3) 0.0832(9) Uani 1 1 d . . . . .
F5 F 0.1193(3) 0.2102(3) 1.0019(2) 0.0741(8) Uani 1 1 d . . . . .
F6 F 0.2052(2) 0.31047(18) 0.8945(2) 0.0541(6) Uani 1 1 d . . . . .
O1 O 0.27026(18) 0.58483(18) 0.52225(17) 0.0240(4) Uani 1 1 d . . . . .
P1 P 0.37469(7) 0.62426(6) 0.44583(6) 0.02103(16) Uani 1 1 d . . . . .
P2 P 0.69310(7) 0.48379(6) 0.39410(6) 0.02066(16) Uani 1 1 d . . . . .
P3 P 0.19032(8) 0.17651(8) 0.89202(7) 0.0337(2) Uani 1 1 d . . . . .
Cu1 Cu 0.48075(13) 0.48170(12) 0.39370(12) 0.0210(2) Uani 0.5 1 d . . P A .
N1 N 0.3517(2) 0.3189(2) 0.2933(2) 0.0319(6) Uani 1 1 d . . . . .
C25 C 0.2776(3) 0.2224(3) 0.2441(3) 0.0315(6) Uani 1 1 d . . . . .
C26 C 0.1825(4) 0.0972(3) 0.1798(3) 0.0429(8) Uani 1 1 d . . . . .
H26A H 0.203416 0.053414 0.102320 0.064 Uiso 1 1 calc R U . . .
H26B H 0.093159 0.103607 0.164830 0.064 Uiso 1 1 calc R U . . .
H26C H 0.186676 0.050026 0.228834 0.064 Uiso 1 1 calc R U . . .
Cu2 Cu 0.49247(13) 0.49801(13) 0.36140(12) 0.0215(2) Uani 0.5 1 d . . P A -1
N2 N 0.5126(5) 0.5246(5) 0.2071(5) 0.0297(11) Uani 0.5 1 d . . P A -1
C27 C 0.5029(6) 0.5211(6) 0.1152(6) 0.0334(14) Uani 0.5 1 d . . P A -1
C28 C 0.4831(9) 0.5209(8) 0.0009(8) 0.0473(18) Uiso 0.5 1 d . . P A -1
H28A H 0.501906 0.448270 -0.056973 0.071 Uiso 0.5 1 calc R U P A -1
H28B H 0.542623 0.598723 0.004959 0.071 Uiso 0.5 1 calc R U P A -1
H28C H 0.390991 0.515512 -0.025702 0.071 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 P1 1.7694(19) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C12 1.392(4) . ?
C7 P1 1.798(3) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C18 1.385(4) . ?
C13 P2 1.813(3) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.371(4) . ?
C19 C20 1.376(4) . ?
C19 P2 1.796(3) . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
F1 P3 1.575(2) . ?
F2 P3 1.587(3) . ?
F3 P3 1.568(2) . ?
F4 P3 1.565(3) . ?
F5 P3 1.595(3) . ?
F6 P3 1.578(2) . ?
O1 P2 1.617(2) 2_666 ?
O1 P1 1.641(2) . ?
P1 Cu1 2.2273(19) . ?
P1 Cu2 2.245(2) . ?
P2 Cu2 2.199(2) . ?
P2 Cu1 2.267(2) . ?
Cu1 N1 1.930(3) . ?
Cu1 Cu1 2.441(2) 2_666 ?
N1 C25 1.120(4) . ?
N1 Cu2 2.096(3) . ?
C25 C26 1.449(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cu2 N2 2.067(5) . ?
N2 C27 1.105(7) . ?
C27 C28 1.395(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C2 C1 C6 120.0 . . ?
C2 C1 P1 119.55(13) . . ?
C6 C1 P1 120.32(13) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 P1 117.5(2) . . ?
C12 C7 P1 122.5(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 119.5(3) . . ?
C14 C13 P2 118.2(2) . . ?
C18 C13 P2 122.0(2) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 P2 118.4(2) . . ?
C20 C19 P2 122.1(2) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.3(3) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
P2 O1 P1 119.85(12) 2_666 . ?
O1 P1 C1 99.71(11) . . ?
O1 P1 C7 101.82(12) . . ?
C1 P1 C7 104.01(13) . . ?
O1 P1 Cu1 107.43(9) . . ?
C1 P1 Cu1 117.49(9) . . ?
C7 P1 Cu1 122.91(11) . . ?
O1 P1 Cu2 120.03(9) . . ?
C1 P1 Cu2 108.48(9) . . ?
C7 P1 Cu2 119.98(11) . . ?
Cu1 P1 Cu2 13.38(3) . . ?
O1 P2 C19 101.00(13) 2_666 . ?
O1 P2 C13 101.00(13) 2_666 . ?
C19 P2 C13 104.40(13) . . ?
O1 P2 Cu2 119.73(8) 2_666 . ?
C19 P2 Cu2 116.37(11) . . ?
C13 P2 Cu2 112.14(12) . . ?
O1 P2 Cu1 106.59(8) 2_666 . ?
C19 P2 Cu1 120.77(11) . . ?
C13 P2 Cu1 119.72(12) . . ?
Cu2 P2 Cu1 13.29(3) . . ?
F4 P3 F3 89.60(15) . . ?
F4 P3 F1 178.35(16) . . ?
F3 P3 F1 89.36(13) . . ?
F4 P3 F6 91.17(15) . . ?
F3 P3 F6 178.92(13) . . ?
F1 P3 F6 89.89(12) . . ?
F4 P3 F2 91.76(17) . . ?
F3 P3 F2 90.08(14) . . ?
F1 P3 F2 89.52(14) . . ?
F6 P3 F2 89.14(14) . . ?
F4 P3 F5 89.59(18) . . ?
F3 P3 F5 90.82(14) . . ?
F1 P3 F5 89.14(16) . . ?
F6 P3 F5 89.95(14) . . ?
F2 P3 F5 178.38(15) . . ?
N1 Cu1 P1 108.30(11) . . ?
N1 Cu1 P2 113.57(11) . . ?
P1 Cu1 P2 136.55(7) . . ?
N1 Cu1 Cu1 110.53(11) . 2_666 ?
P1 Cu1 Cu1 85.70(8) . 2_666 ?
P2 Cu1 Cu1 90.19(8) . 2_666 ?
C25 N1 Cu1 173.6(3) . . ?
C25 N1 Cu2 172.1(3) . . ?
Cu1 N1 Cu2 14.11(4) . . ?
N1 C25 C26 179.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 Cu2 N1 103.22(18) . . ?
N2 Cu2 P2 92.70(14) . . ?
N1 Cu2 P2 109.89(11) . . ?
N2 Cu2 P1 103.17(15) . . ?
N1 Cu2 P1 101.96(10) . . ?
P2 Cu2 P1 139.97(8) . . ?
C27 N2 Cu2 167.3(5) . . ?
N2 C27 C28 175.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -175.98(17) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 175.95(17) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
P1 C7 C8 C9 177.4(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
P1 C7 C12 C11 -177.6(2) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
P2 C13 C14 C15 -173.4(3) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 -2.8(7) . . . . ?
C15 C16 C17 C18 2.6(6) . . . . ?
C14 C13 C18 C17 -1.1(5) . . . . ?
P2 C13 C18 C17 173.0(3) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
P2 C19 C20 C21 -176.3(2) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
P2 C19 C24 C23 176.4(2) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
P2 O1 P1 C1 155.33(13) 2_666 . . . ?
P2 O1 P1 C7 -98.00(16) 2_666 . . . ?
P2 O1 P1 Cu1 32.35(15) 2_666 . . . ?
P2 O1 P1 Cu2 37.28(17) 2_666 . . . ?
C2 C1 P1 O1 -123.73(16) . . . . ?
C6 C1 P1 O1 60.31(17) . . . . ?
C2 C1 P1 C7 131.39(16) . . . . ?
C6 C1 P1 C7 -44.57(18) . . . . ?
C2 C1 P1 Cu1 -8.17(16) . . . . ?
C6 C1 P1 Cu1 175.87(12) . . . . ?
C2 C1 P1 Cu2 2.60(15) . . . . ?
C6 C1 P1 Cu2 -173.36(13) . . . . ?
C8 C7 P1 O1 167.1(2) . . . . ?
C12 C7 P1 O1 -14.6(3) . . . . ?
C8 C7 P1 C1 -89.6(2) . . . . ?
C12 C7 P1 C1 88.6(2) . . . . ?
C8 C7 P1 Cu1 47.1(3) . . . . ?
C12 C7 P1 Cu1 -134.6(2) . . . . ?
C8 C7 P1 Cu2 31.8(3) . . . . ?
C12 C7 P1 Cu2 -150.0(2) . . . . ?
C24 C19 P2 O1 178.3(2) . . . 2_666 ?
C20 C19 P2 O1 -5.4(3) . . . 2_666 ?
C24 C19 P2 C13 73.8(3) . . . . ?
C20 C19 P2 C13 -109.9(3) . . . . ?
C24 C19 P2 Cu2 -50.4(3) . . . . ?
C20 C19 P2 Cu2 125.9(2) . . . . ?
C24 C19 P2 Cu1 -64.7(2) . . . . ?
C20 C19 P2 Cu1 111.6(2) . . . . ?
C14 C13 P2 O1 96.7(3) . . . 2_666 ?
C18 C13 P2 O1 -77.4(3) . . . 2_666 ?
C14 C13 P2 C19 -158.8(3) . . . . ?
C18 C13 P2 C19 27.1(3) . . . . ?
C14 C13 P2 Cu2 -32.0(3) . . . . ?
C18 C13 P2 Cu2 153.9(2) . . . . ?
C14 C13 P2 Cu1 -19.8(3) . . . . ?
C18 C13 P2 Cu1 166.1(2) . . . . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-heptane, layering'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_frfl225
_database_code_depnum_ccdc_archive 'CCDC 2163971'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Milan, Department of Chemistry
Italy
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT221_frfl225             
;
RESPONSE:
Caused by the vicinity of C36 to the inverted of C34. Different mod-
eling of the THF has been attempted but was unsuccessful.
;
_vrf_PLAT223_frfl225             
;
RESPONSE:
Caused by the vicinity of C36 to the inverted of C34. Different mod-
eling of the THF has been attempted but was unsuccessful.
;
_vrf_PLAT910_frfl225             
;
RESPONSE:
Caused by beamstop. However, the fraction of missing data is very 
small, and it was carefully checked that this has no influence on the 
correctness of the model.
;
_vrf_PLAT911_frfl225             
;
RESPONSE:
Caused by beamstop. However, the fraction of missing data is very 
small, and it was carefully checked that this has no influence on the 
correctness of the model.
;
_vrf_PLAT972_frfl225             
;
RESPONSE:
No twinning, solvent molecules or other unaccounted problems that 
would require a correction of the model could be identified.
;
_vrf_PLAT977_frfl225             
;
RESPONSE:
No twinning, solvent molecules or other unaccounted problems that 
would require a correction of the model could be identified.
;
_vrf_PLAT042_frfl225             
;
RESPONSE:
The crystal structure is best described with Z=2 as there is only one 
complex molecule and half of a THF molecule in the asymmetric unit. 
This description causes several errors with the calculation of the 
formulas and z value.
;
_vrf_PLAT045_frfl225             
;
RESPONSE:
The crystal structure is best described with Z=2 as there is only one 
complex molecule and half of a THF molecule in the asymmetric unit. 
This description causes several errors with the calculation of the 
formulas and z value.
;
_vrf_PLAT300_frfl225             
;
RESPONSE:
A co-crystallized THF molecule is disordered about an inversion cen-
ter. The proper description causes this error.
;
_vrf_PLAT302_frfl225             
;
RESPONSE:
A co-crystallized THF molecule is disordered about an inversion cen-
ter. The proper description causes this error.
;
_vrf_PLAT304_frfl225             
;
RESPONSE:
A co-crystallized THF molecule is disordered about an inversion cen-
ter. The proper description causes this error.
;
_vrf_PLAT789_frfl225             
;
RESPONSE:
A co-crystallized THF molecule is disordered about an inversion cen-
ter. The proper description causes this error.
;
_vrf_PLAT794_frfl225             
;
RESPONSE:
In accordance with the oxidation state assumed for the metal in the 
current model. For details see publication.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        n/a
_chemical_name_common            n/a
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         'C32 H36 Cl3 O3 P2 Y, 0.5(C4 H8 O)'
_chemical_formula_sum            'C34 H40 Cl3 O3.50 P2 Y'
_chemical_formula_weight         761.86

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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0759(11)
_cell_length_b                   10.3953(13)
_cell_length_c                   16.487(2)
_cell_angle_alpha                87.021(11)
_cell_angle_beta                 86.896(10)
_cell_angle_gamma                81.16(4)
_cell_volume                     1702.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20623
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      31.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3293
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            20687
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         31.836
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9113
_reflns_number_gt                6732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_refine_special_details          
;
The complex crystallized with a solvated THF which is disordered
about an inversion center. One of the respective atoms could only be
modeled isotropically. The crystal structure is best described with
z=2 as there is only one complex molecule and half of a THF molecule
in the asymmetric unit. This description causes several errors with
the calculation of the formulas and z values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+16.8563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9113
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.1715
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C -0.0095(5) 0.5899(5) 0.2463(4) 0.0209(11) Uani 1 1 d . . . . .
C2 C -0.1172(5) 0.5560(5) 0.2935(3) 0.0203(10) Uani 1 1 d . . . . .
H2 H -0.156792 0.610553 0.335541 0.024 Uiso 1 1 calc R U . . .
C3 C -0.1674(6) 0.4438(6) 0.2801(4) 0.0254(12) Uani 1 1 d . . . . .
H3 H -0.242051 0.421413 0.312492 0.031 Uiso 1 1 calc R U . . .
C4 C -0.1101(6) 0.3644(6) 0.2203(4) 0.0281(13) Uani 1 1 d . . . . .
H4 H -0.144779 0.286507 0.211538 0.034 Uiso 1 1 calc R U . . .
C5 C -0.0013(6) 0.3968(6) 0.1721(4) 0.0279(12) Uani 1 1 d . . . . .
H5 H 0.037976 0.341675 0.130242 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0491(6) 0.5099(6) 0.1857(4) 0.0244(12) Uani 1 1 d . . . . .
H6 H 0.123837 0.532484 0.153485 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0506(5) 0.8675(5) 0.2049(3) 0.0197(10) Uani 1 1 d . . . . .
C8 C -0.1880(6) 0.8851(6) 0.2210(4) 0.0266(12) Uani 1 1 d . . . . .
H8 H -0.225931 0.833425 0.262643 0.032 Uiso 1 1 calc R U . . .
C9 C -0.2690(6) 0.9770(6) 0.1768(4) 0.0298(13) Uani 1 1 d . . . . .
H9 H -0.363711 0.986659 0.186410 0.036 Uiso 1 1 calc R U . . .
C10 C -0.2149(6) 1.0560(6) 0.1184(4) 0.0308(14) Uani 1 1 d . . . . .
H10 H -0.271990 1.121063 0.088858 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0776(6) 1.0403(6) 0.1030(4) 0.0285(13) Uani 1 1 d . . . . .
H11 H -0.040071 1.094411 0.062606 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0059(6) 0.9456(6) 0.1464(4) 0.0254(12) Uani 1 1 d . . . . .
H12 H 0.100561 0.934572 0.136022 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1479(6) 0.6734(6) 0.4328(3) 0.0219(11) Uani 1 1 d . . . . .
C14 C 0.2570(6) 0.7117(6) 0.4683(4) 0.0266(12) Uani 1 1 d . . . . .
H14 H 0.272319 0.799659 0.462000 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3424(6) 0.6227(6) 0.5125(4) 0.0271(12) Uani 1 1 d . . . . .
H15 H 0.415504 0.650432 0.537295 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3246(6) 0.4941(6) 0.5217(4) 0.0271(12) Uani 1 1 d . . . . .
H16 H 0.383750 0.433838 0.553202 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2200(6) 0.4538(6) 0.4846(4) 0.0275(12) Uani 1 1 d . . . . .
H17 H 0.208084 0.364766 0.488725 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1328(6) 0.5430(6) 0.4415(4) 0.0249(12) Uani 1 1 d . . . . .
H18 H 0.059969 0.514460 0.416929 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0719(6) 0.9442(6) 0.3765(4) 0.0223(11) Uani 1 1 d . . . . .
C20 C -0.0212(6) 1.0519(6) 0.3991(4) 0.0274(12) Uani 1 1 d . . . . .
H20 H -0.106813 1.038993 0.422231 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0095(7) 1.1763(6) 0.3883(4) 0.0313(14) Uani 1 1 d . . . . .
H21 H -0.052573 1.248014 0.407098 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1295(7) 1.1967(7) 0.3505(4) 0.0339(14) Uani 1 1 d . . . . .
H22 H 0.148513 1.282878 0.339794 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2228(6) 1.0909(6) 0.3281(4) 0.0277(12) Uani 1 1 d . . . . .
H23 H 0.307372 1.104842 0.303880 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1945(6) 0.9659(6) 0.3405(4) 0.0250(12) Uani 1 1 d . . . . .
H24 H 0.259228 0.894313 0.324380 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7229(5) 0.6295(6) 0.1014(4) 0.0236(11) Uani 1 1 d . . . . .
H25A H 0.717895 0.537738 0.090357 0.028 Uiso 1 1 calc R U . . .
H25B H 0.747795 0.633942 0.158364 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8224(6) 0.6830(7) 0.0438(4) 0.0331(14) Uani 1 1 d . . . . .
H26A H 0.859202 0.754599 0.067756 0.040 Uiso 1 1 calc R U . . .
H26B H 0.897394 0.614200 0.028247 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7409(7) 0.7316(7) -0.0274(4) 0.0343(15) Uani 1 1 d . . . . .
H27A H 0.728656 0.659352 -0.061666 0.041 Uiso 1 1 calc R U . . .
H27B H 0.783343 0.797225 -0.061010 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6102(6) 0.7913(6) 0.0118(4) 0.0269(12) Uani 1 1 d . . . . .
H28A H 0.612392 0.883254 0.023906 0.032 Uiso 1 1 calc R U . . .
H28B H 0.535019 0.788076 -0.023960 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4238(12) 0.4614(8) 0.2874(6) 0.060(3) Uani 1 1 d . . . . .
H29A H 0.327387 0.480932 0.304469 0.072 Uiso 1 1 calc R U . . .
H29B H 0.476208 0.504537 0.324078 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4686(8) 0.3204(7) 0.2903(5) 0.0417(18) Uani 1 1 d . . . . .
H30A H 0.411650 0.274769 0.329283 0.050 Uiso 1 1 calc R U . . .
H30B H 0.563549 0.299081 0.305354 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4522(10) 0.2860(7) 0.2042(5) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.509608 0.202957 0.191002 0.059 Uiso 1 1 calc R U . . .
H31B H 0.357387 0.278834 0.195016 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4966(8) 0.3982(6) 0.1551(5) 0.0365(16) Uani 1 1 d . . . . .
H32A H 0.595763 0.387614 0.147892 0.044 Uiso 1 1 calc R U . . .
H32B H 0.457186 0.407862 0.100948 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.29301(15) 0.65669(15) 0.03595(9) 0.0285(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36422(14) 0.97182(13) 0.13150(9) 0.0250(3) Uani 1 1 d . . . . .
Cl3 Cl 0.52326(14) 0.74995(16) 0.29439(9) 0.0291(3) Uani 1 1 d . . . . .
O1 O 0.1990(4) 0.7266(4) 0.2281(2) 0.0192(8) Uani 1 1 d . . . . .
O2 O 0.5954(4) 0.7122(4) 0.0868(2) 0.0205(8) Uani 1 1 d . . . . .
O3 O 0.4459(5) 0.5068(4) 0.2033(3) 0.0337(11) Uani 1 1 d . . . . .
P1 P 0.05477(13) 0.73957(14) 0.25890(9) 0.0179(3) Uani 1 1 d . . . . .
P2 P 0.01473(14) 0.78703(14) 0.38651(9) 0.0204(3) Uani 1 1 d . . . . .
Y1 Y 0.39630(5) 0.72818(5) 0.16379(3) 0.01823(14) Uani 1 1 d . . . . .
O4 O 0.4765(15) 0.1379(12) 0.4620(9) 0.057(3) Uani 0.5 1 d . . P A -1
C33 C 0.386(2) 0.090(2) 0.5218(13) 0.044(5) Uani 0.5 1 d . . P A -1
H33A H 0.307193 0.067844 0.495107 0.052 Uiso 0.5 1 calc R U P A -1
H33B H 0.353611 0.157922 0.561033 0.052 Uiso 0.5 1 calc R U P A -1
C34 C 0.4559(16) -0.0284(15) 0.5655(11) 0.025(3) Uani 0.5 1 d . . P A -1
H34A H 0.393747 -0.089956 0.584363 0.030 Uiso 0.5 1 calc R U P A -1
H34B H 0.505980 -0.006549 0.611629 0.030 Uiso 0.5 1 calc R U P A -1
C35 C 0.549(2) -0.079(3) 0.4937(15) 0.054(6) Uani 0.5 1 d . . P A -1
H35A H 0.640364 -0.112328 0.512677 0.065 Uiso 0.5 1 calc R U P A -1
H35B H 0.514250 -0.150411 0.468712 0.065 Uiso 0.5 1 calc R U P A -1
C36 C 0.556(6) 0.033(6) 0.433(4) 0.148(19) Uiso 0.5 1 d . . P A -1
H36A H 0.649416 0.050795 0.424391 0.178 Uiso 0.5 1 calc R U P A -1
H36B H 0.524138 0.011947 0.379954 0.178 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.380(7) . ?
C1 C6 1.382(8) . ?
C1 P1 1.801(6) . ?
C2 C3 1.373(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.381(8) . ?
C7 C12 1.384(8) . ?
C7 P1 1.798(6) . ?
C8 C9 1.365(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.386(8) . ?
C13 C14 1.393(8) . ?
C13 P2 1.819(6) . ?
C14 C15 1.371(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.387(8) . ?
C19 C20 1.399(8) . ?
C19 P2 1.811(6) . ?
C20 C21 1.375(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O2 1.456(6) . ?
C25 C26 1.492(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.490(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.495(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O2 1.463(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O3 1.458(9) . ?
C29 C30 1.465(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.505(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.497(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O3 1.429(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1 Y1 2.5914(16) . ?
Cl2 Y1 2.5357(15) . ?
Cl3 Y1 2.6005(16) . ?
O1 P1 1.502(4) . ?
O1 Y1 2.204(4) . ?
O2 Y1 2.303(4) . ?
O3 Y1 2.344(4) . ?
P1 P2 2.188(2) . ?
O4 C36 1.34(6) . ?
O4 C33 1.43(3) . ?
C33 C34 1.49(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.53(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.50(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C2 C1 C6 119.9(5) . . ?
C2 C1 P1 121.8(4) . . ?
C6 C1 P1 118.2(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 120.5(5) . . ?
C8 C7 P1 119.6(4) . . ?
C12 C7 P1 119.9(4) . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.1(6) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C18 C13 C14 117.6(5) . . ?
C18 C13 P2 118.3(4) . . ?
C14 C13 P2 123.6(5) . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 122.0(6) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C24 C19 C20 118.4(6) . . ?
C24 C19 P2 124.7(5) . . ?
C20 C19 P2 116.6(4) . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.5(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 120.2(6) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O2 C25 C26 104.8(5) . . ?
O2 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O2 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 103.0(5) . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C25 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
C26 C27 C28 102.7(5) . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
O2 C28 C27 104.7(5) . . ?
O2 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
O2 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
O3 C29 C30 106.4(7) . . ?
O3 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O3 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 102.2(7) . . ?
C29 C30 H30A 111.3 . . ?
C31 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
C31 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 C30 103.0(6) . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
O3 C32 C31 102.8(6) . . ?
O3 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
O3 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
P1 O1 Y1 169.7(3) . . ?
C25 O2 C28 108.9(4) . . ?
C25 O2 Y1 129.0(3) . . ?
C28 O2 Y1 122.1(3) . . ?
C32 O3 C29 109.5(5) . . ?
C32 O3 Y1 129.3(4) . . ?
C29 O3 Y1 121.2(4) . . ?
O1 P1 C7 112.2(2) . . ?
O1 P1 C1 109.8(2) . . ?
C7 P1 C1 107.5(3) . . ?
O1 P1 P2 116.22(17) . . ?
C7 P1 P2 103.7(2) . . ?
C1 P1 P2 106.8(2) . . ?
C19 P2 C13 107.0(3) . . ?
C19 P2 P1 96.0(2) . . ?
C13 P2 P1 99.87(19) . . ?
O1 Y1 O2 173.29(15) . . ?
O1 Y1 O3 87.02(16) . . ?
O2 Y1 O3 89.80(15) . . ?
O1 Y1 Cl2 95.72(11) . . ?
O2 Y1 Cl2 88.07(11) . . ?
O3 Y1 Cl2 173.34(14) . . ?
O1 Y1 Cl1 87.98(11) . . ?
O2 Y1 Cl1 85.98(11) . . ?
O3 Y1 Cl1 87.55(13) . . ?
Cl2 Y1 Cl1 98.59(6) . . ?
O1 Y1 Cl3 94.82(11) . . ?
O2 Y1 Cl3 90.53(11) . . ?
O3 Y1 Cl3 81.12(13) . . ?
Cl2 Y1 Cl3 92.58(6) . . ?
Cl1 Y1 Cl3 168.16(6) . . ?
C36 O4 C33 106(3) . . ?
O4 C33 C34 109.8(16) . . ?
O4 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O4 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 C35 96.7(17) . . ?
C33 C34 H34A 112.4 . . ?
C35 C34 H34A 112.4 . . ?
C33 C34 H34B 112.4 . . ?
C35 C34 H34B 112.4 . . ?
H34A C34 H34B 110.0 . . ?
C36 C35 C34 108(3) . . ?
C36 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O4 C36 C35 108(4) . . ?
O4 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O4 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.5 . . ?

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
C6 C1 C2 C3 -0.7(9) . . . . ?
P1 C1 C2 C3 177.2(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
P1 C1 C6 C5 -177.3(5) . . . . ?
C4 C5 C6 C1 -0.6(10) . . . . ?
C12 C7 C8 C9 2.4(9) . . . . ?
P1 C7 C8 C9 -176.1(5) . . . . ?
C7 C8 C9 C10 -2.5(10) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C8 C7 C12 C11 -1.2(9) . . . . ?
P1 C7 C12 C11 177.3(5) . . . . ?
C10 C11 C12 C7 0.1(10) . . . . ?
C18 C13 C14 C15 -2.2(9) . . . . ?
P2 C13 C14 C15 170.3(5) . . . . ?
C13 C14 C15 C16 1.2(9) . . . . ?
C14 C15 C16 C17 1.1(9) . . . . ?
C15 C16 C17 C18 -2.2(9) . . . . ?
C16 C17 C18 C13 1.1(9) . . . . ?
C14 C13 C18 C17 1.1(9) . . . . ?
P2 C13 C18 C17 -171.8(5) . . . . ?
C24 C19 C20 C21 -2.0(9) . . . . ?
P2 C19 C20 C21 -175.4(5) . . . . ?
C19 C20 C21 C22 4.0(10) . . . . ?
C20 C21 C22 C23 -4.1(10) . . . . ?
C21 C22 C23 C24 2.5(10) . . . . ?
C22 C23 C24 C19 -0.6(10) . . . . ?
C20 C19 C24 C23 0.3(9) . . . . ?
P2 C19 C24 C23 173.1(5) . . . . ?
O2 C25 C26 C27 -32.6(7) . . . . ?
C25 C26 C27 C28 40.0(7) . . . . ?
C26 C27 C28 O2 -32.4(7) . . . . ?
O3 C29 C30 C31 -25.7(10) . . . . ?
C29 C30 C31 C32 38.9(9) . . . . ?
C30 C31 C32 O3 -37.4(8) . . . . ?
C26 C25 O2 C28 12.6(6) . . . . ?
C26 C25 O2 Y1 -166.8(4) . . . . ?
C27 C28 O2 C25 12.4(7) . . . . ?
C27 C28 O2 Y1 -168.2(4) . . . . ?
C31 C32 O3 C29 22.0(9) . . . . ?
C31 C32 O3 Y1 -156.9(5) . . . . ?
C30 C29 O3 C32 2.5(10) . . . . ?
C30 C29 O3 Y1 -178.5(5) . . . . ?
Y1 O1 P1 C7 -17.0(15) . . . . ?
Y1 O1 P1 C1 102.5(14) . . . . ?
Y1 O1 P1 P2 -136.1(14) . . . . ?
C8 C7 P1 O1 174.5(5) . . . . ?
C12 C7 P1 O1 -4.0(6) . . . . ?
C8 C7 P1 C1 53.6(5) . . . . ?
C12 C7 P1 C1 -124.9(5) . . . . ?
C8 C7 P1 P2 -59.3(5) . . . . ?
C12 C7 P1 P2 122.2(5) . . . . ?
C2 C1 P1 O1 156.1(5) . . . . ?
C6 C1 P1 O1 -25.9(6) . . . . ?
C2 C1 P1 C7 -81.5(5) . . . . ?
C6 C1 P1 C7 96.5(5) . . . . ?
C2 C1 P1 P2 29.3(5) . . . . ?
C6 C1 P1 P2 -152.8(4) . . . . ?
C24 C19 P2 C13 51.5(6) . . . . ?
C20 C19 P2 C13 -135.6(5) . . . . ?
C24 C19 P2 P1 -50.7(5) . . . . ?
C20 C19 P2 P1 122.2(5) . . . . ?
C18 C13 P2 C19 -175.2(5) . . . . ?
C14 C13 P2 C19 12.3(6) . . . . ?
C18 C13 P2 P1 -75.8(5) . . . . ?
C14 C13 P2 P1 111.8(5) . . . . ?
C36 O4 C33 C34 35(3) . . . . ?
O4 C33 C34 C35 -32(2) . . . . ?
C33 C34 C35 C36 19(3) . . . . ?
C33 O4 C36 C35 -20(4) . . . . ?
C34 C35 C36 O4 0(5) . . . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.194


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran, n-pentane, layering'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_frfl184
_database_code_depnum_ccdc_archive 'CCDC 2163974'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Milan, Department of Chemistry
Italy
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_frfl184             
;
RESPONSE:
There is a relatively large positive electron density peak close to 
one of the triflate molecules. A disorder of the SO3 group as well as 
the whole anion was attempted but was unsuccessful as there is no 
other significant electron density. Furthermore, it was checked for 
twinning and unaccounted solvents, but nothing could be identified. 
Nevertheless, the correctness of the model is not affected.
;
_vrf_PLAT077_frfl184             
;
RESPONSE:
When modeling the DCM molecule which is disordered about a twofold 
rotation axis (C54), very large thermal ellipsoids as well as large 
regions of negative electron density around the atoms was observed 
which suggest only a partial occupancy. For this reason, its occupan-
cy was set free and refined indeed satisfactorily.
;
_vrf_PLAT202_frfl184             
;
RESPONSE:
Anisotropic refinement attempted but not successful, presumably be-
cause of disorder.
;
_vrf_PLAT250_frfl184             
;
RESPONSE:
Manual inspection of the thermal ellipsoids does not indicate any 
preferred orientation. The increased U3/U1 ratio is most probably 
caused by the disordered dichloromethane molecules.
;
_vrf_PLAT933_frfl184             
;
RESPONSE:
The most disagreeable reflection:
h   k   l   Fo^2     Fc^2    Error/esd Fc/Fc(max) Res(A)
-4  2  28   13001.07 1369.56 11.09     0.019      1.26
4   0   2   20908.35 8149.10 8.52      0.046      4.66
was omitted for the final refinement.
;
_vrf_PLAT911_frfl184             
;
RESPONSE:
Caused by beamstop. However, the fraction of missing data is very 
small, and it was carefully checked that this has no influence on the 
correctness of the model.
;
_vrf_PLAT302_frfl184             
;
RESPONSE:
Disordered dichloromethane molecule.
;
_vrf_PLAT304_frfl184             
;
RESPONSE:
When modeling the DCM molecule which is disordered about a twofold 
rotation axis (C54), very large thermal ellipsoids as well as large 
regions of negative electron density around the atoms was observed 
which suggest only a partial occupancy. For this reason, its occupan-
cy was set free and refined indeed satisfactorily.
;
_vrf_PLAT789_frfl184             
;
RESPONSE:
When modeling the DCM molecule which is disordered about a twofold 
rotation axis (C54), very large thermal ellipsoids as well as large 
regions of negative electron density around the atoms was observed 
which suggest only a partial occupancy. For this reason, its occupan-
cy was set free and refined indeed satisfactorily.
;
_vrf_FORMU01_frfl184             
;
RESPONSE:
When modeling the DCM molecule which is disordered about a twofold 
rotation axis (C54), very large thermal ellipsoids as well as large 
regions of negative electron density around the atoms was observed 
which suggest only a partial occupancy. For this reason, its occupan-
cy.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        n/a
_chemical_name_common            n/a
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         
;
'C48 H40 Au2 O2 P4, 2(C F3 O3 S), 2.56321(C H2 Cl2)'
;
_chemical_formula_sum            'C52.28 H44.56 Au2 Cl4.56 F6 O8 P4 S2'
_chemical_formula_weight         1658.48

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9822(6)
_cell_length_b                   15.6904(3)
_cell_length_c                   35.7489(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.180(2)
_cell_angle_gamma                90
_cell_volume                     11504.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    82340
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             6430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.473
_exptl_crystal_size_min          0.276
_exptl_absorpt_coefficient_mu    5.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0662
_exptl_absorpt_correction_T_max  0.2271
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            66001
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         25.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10752
_reflns_number_gt                8692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_refine_special_details          
;
There is a disorder of the dichloromethane molecules. The first one
is disordered over two positions with a ration of about 64%
(C52:C53). In addition to that, another dichloromethane (C54) mole-
cule is disordered about a twofold axis. When modeling this, very
large thermal ellipsoids as well as large regions of negative elec-
tron density around the atoms was observed. For this reason its occu-
pancy was allowed to be refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+145.8436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10752
_refine_ls_number_parameters     698
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6225(3) 0.1894(4) 0.59001(16) 0.0258(12) Uani 1 1 d . . . . .
C2 C 0.6271(4) 0.1174(5) 0.5698(2) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.667573 0.088093 0.573189 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5733(5) 0.0863(6) 0.5441(3) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.577696 0.036701 0.529654 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5144(4) 0.1250(5) 0.5393(2) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.477147 0.101509 0.522695 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5100(4) 0.1990(7) 0.5590(3) 0.067(3) Uani 1 1 d . . . . .
H5B H 0.469398 0.227918 0.555055 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5628(4) 0.2328(6) 0.5843(2) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.558707 0.284284 0.597597 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6845(3) 0.1832(4) 0.66884(16) 0.0239(12) Uani 1 1 d . . . . .
C8 C 0.6847(3) 0.0947(3) 0.67135(16) 0.0228(12) Uani 1 1 d . . . . .
H8 H 0.687646 0.060366 0.649904 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6804(3) 0.0577(4) 0.70650(18) 0.0353(15) Uani 1 1 d . . . . .
H9 H 0.681670 -0.002567 0.709125 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6745(3) 0.1078(4) 0.73721(19) 0.0377(15) Uani 1 1 d . . . . .
H10 H 0.671018 0.081653 0.760675 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6734(3) 0.1951(4) 0.73434(19) 0.0367(15) Uani 1 1 d . . . . .
H11 H 0.669359 0.229003 0.755727 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6782(3) 0.2333(4) 0.70023(18) 0.0301(13) Uani 1 1 d . . . . .
H12 H 0.677240 0.293683 0.698088 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6802(3) 0.5756(3) 0.67107(16) 0.0232(12) Uani 1 1 d . . . . .
C14 C 0.6724(3) 0.5246(4) 0.70143(18) 0.0323(14) Uani 1 1 d . . . . .
H14 H 0.673245 0.464328 0.699208 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6635(3) 0.5618(4) 0.73485(18) 0.0356(15) Uani 1 1 d . . . . .
H15 H 0.657625 0.526903 0.755560 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6631(3) 0.6495(5) 0.73854(18) 0.0368(15) Uani 1 1 d . . . . .
H16 H 0.657435 0.674432 0.761829 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6710(3) 0.7012(4) 0.70827(19) 0.0354(15) Uani 1 1 d . . . . .
H17 H 0.670224 0.761436 0.710677 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6796(3) 0.6653(4) 0.67550(19) 0.0343(14) Uani 1 1 d . . . . .
H18 H 0.685534 0.700742 0.654963 0.041 Uiso 1 1 calc R U . . .
C19 C 0.62861(19) 0.5789(3) 0.59020(11) 0.0300(13) Uani 1 1 d G . . . .
C20 C 0.5663(2) 0.5901(5) 0.59695(13) 0.098(4) Uani 1 1 d G . . . .
H20 H 0.557296 0.574929 0.621045 0.118 Uiso 1 1 calc R U . . .
C21 C 0.51711(19) 0.6233(5) 0.56844(17) 0.127(7) Uani 1 1 d G . . . .
H21 H 0.474508 0.630944 0.573056 0.153 Uiso 1 1 calc R U . . .
C22 C 0.5303(2) 0.6455(4) 0.53319(15) 0.063(2) Uani 1 1 d G . . . .
H22 H 0.496647 0.668239 0.513707 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5926(2) 0.6344(4) 0.52644(12) 0.066(3) Uani 1 1 d G . . . .
H23 H 0.601575 0.649518 0.502346 0.079 Uiso 1 1 calc R U . . .
C24 C 0.64176(18) 0.6011(4) 0.55495(13) 0.058(2) Uani 1 1 d G . . . .
H24 H 0.684364 0.593504 0.550335 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8818(3) 0.1874(4) 0.63797(17) 0.0269(13) Uani 1 1 d . . . . .
C26 C 0.8738(4) 0.1127(5) 0.6568(2) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.833047 0.083993 0.651830 0.061 Uiso 1 1 calc R U . . .
C27 C 0.9261(4) 0.0801(6) 0.6831(3) 0.059(2) Uani 1 1 d . . . . .
H27 H 0.920561 0.029417 0.696622 0.071 Uiso 1 1 calc R U . . .
C28 C 0.9853(4) 0.1192(5) 0.6901(2) 0.0494(19) Uani 1 1 d . . . . .
H28 H 1.021314 0.093822 0.706955 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9930(4) 0.1950(6) 0.6727(3) 0.056(2) Uani 1 1 d . . . . .
H29 H 1.033431 0.224388 0.678721 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9408(3) 0.2288(5) 0.6461(2) 0.0477(18) Uani 1 1 d . . . . .
H30 H 0.946140 0.280802 0.633570 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8223(3) 0.1853(4) 0.55861(17) 0.0282(13) Uani 1 1 d . . . . .
C32 C 0.8174(4) 0.0974(5) 0.5540(2) 0.0420(16) Uani 1 1 d . . . . .
H32 H 0.807626 0.063107 0.573957 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8265(4) 0.0597(5) 0.5208(2) 0.0490(19) Uani 1 1 d . . . . .
H33 H 0.823658 -0.000510 0.518128 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8397(4) 0.1090(6) 0.4916(2) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.845799 0.082924 0.468577 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8442(5) 0.1969(6) 0.4957(2) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.853599 0.230863 0.475551 0.072 Uiso 1 1 calc R U . . .
C36 C 0.8351(4) 0.2353(5) 0.52909(19) 0.0411(16) Uani 1 1 d . . . . .
H36 H 0.837537 0.295516 0.531714 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8218(3) 0.5825(4) 0.56245(17) 0.0279(13) Uani 1 1 d . . . . .
C38 C 0.8229(3) 0.6700(4) 0.56169(17) 0.0312(14) Uani 1 1 d . . . . .
H38 H 0.823436 0.701209 0.584536 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8232(3) 0.7130(4) 0.52810(19) 0.0373(15) Uani 1 1 d . . . . .
H39 H 0.824233 0.773568 0.527754 0.045 Uiso 1 1 calc R U . . .
C40 C 0.8220(4) 0.6672(5) 0.4949(2) 0.0451(18) Uani 1 1 d . . . . .
H40 H 0.822482 0.696527 0.471705 0.054 Uiso 1 1 calc R U . . .
C41 C 0.8200(4) 0.5795(5) 0.49503(19) 0.0420(16) Uani 1 1 d . . . . .
H41 H 0.818666 0.548827 0.471960 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8200(3) 0.5358(4) 0.52869(18) 0.0354(15) Uani 1 1 d . . . . .
H42 H 0.818776 0.475306 0.528954 0.042 Uiso 1 1 calc R U . . .
C43 C 0.8872(3) 0.5740(4) 0.63984(17) 0.0261(12) Uani 1 1 d . . . . .
C44 C 0.9492(4) 0.5554(6) 0.6339(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.954479 0.520192 0.613105 0.071 Uiso 1 1 calc R U . . .
C45 C 1.0033(4) 0.5891(6) 0.6587(3) 0.069(3) Uani 1 1 d . . . . .
H45 H 1.045756 0.576449 0.654976 0.083 Uiso 1 1 calc R U . . .
C46 C 0.9960(4) 0.6396(6) 0.6880(2) 0.059(2) Uani 1 1 d . . . . .
H46 H 1.033336 0.662988 0.704563 0.071 Uiso 1 1 calc R U . . .
C47 C 0.9344(4) 0.6576(8) 0.6940(3) 0.075(3) Uani 1 1 d . . . . .
H47 H 0.929503 0.692236 0.715044 0.090 Uiso 1 1 calc R U . . .
C48 C 0.8796(4) 0.6248(5) 0.6693(2) 0.053(2) Uani 1 1 d . . . . .
H48 H 0.837231 0.637827 0.673080 0.063 Uiso 1 1 calc R U . . .
C49 C 0.9087(3) 0.3857(4) 0.72665(19) 0.0365(15) Uani 1 1 d . . . . .
C50 C 0.7174(4) 0.6272(5) 0.3386(2) 0.053(2) Uani 1 1 d . . . . .
Au1 Au 0.68992(2) 0.38192(2) 0.62568(2) 0.02321(7) Uani 1 1 d . . . . .
Au2 Au 0.81683(2) 0.38160(2) 0.60375(2) 0.02348(7) Uani 1 1 d . . . . .
F1 F 0.9287(2) 0.3161(3) 0.74671(13) 0.0538(11) Uani 1 1 d . . . . .
F2 F 0.9239(2) 0.4525(3) 0.74964(13) 0.0557(12) Uani 1 1 d . . . . .
F3 F 0.94224(19) 0.3925(3) 0.69932(13) 0.0543(11) Uani 1 1 d . . . . .
F4 F 0.6810(3) 0.5612(4) 0.32429(15) 0.091(2) Uani 1 1 d . . . . .
F5 F 0.6835(3) 0.6973(4) 0.32744(17) 0.0871(19) Uani 1 1 d . . . . .
F6 F 0.7682(3) 0.6279(3) 0.32242(14) 0.0749(15) Uani 1 1 d . . . . .
O1 O 0.75141(18) 0.1919(2) 0.61244(11) 0.0252(9) Uani 1 1 d . . . . .
O2 O 0.75644(18) 0.5710(2) 0.61858(11) 0.0253(8) Uani 1 1 d . . . . .
O3 O 0.7925(2) 0.3787(3) 0.73994(11) 0.0323(10) Uani 1 1 d . . . . .
O4 O 0.8134(2) 0.3045(3) 0.68397(12) 0.0323(10) Uani 1 1 d . . . . .
O5 O 0.8092(2) 0.4591(3) 0.68467(12) 0.0326(10) Uani 1 1 d . . . . .
O6 O 0.7754(3) 0.5429(3) 0.39715(15) 0.0657(18) Uani 1 1 d . . . . .
O7 O 0.6839(3) 0.6250(3) 0.40262(16) 0.0512(13) Uani 1 1 d . . . . .
O8 O 0.7813(3) 0.6976(3) 0.39936(15) 0.0545(14) Uani 1 1 d . . . . .
P1 P 0.68828(7) 0.23459(9) 0.62478(4) 0.0225(3) Uani 1 1 d . . . . .
P2 P 0.68983(7) 0.52931(10) 0.62691(4) 0.0229(3) Uani 1 1 d . . . . .
P3 P 0.81713(7) 0.23446(9) 0.60329(4) 0.0230(3) Uani 1 1 d . . . . .
P4 P 0.82001(7) 0.52828(10) 0.60658(4) 0.0231(3) Uani 1 1 d . . . . .
S1 S 0.82143(7) 0.38130(9) 0.70688(4) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.74179(10) 0.62231(11) 0.39065(5) 0.0437(4) Uani 1 1 d . . . . .
C51 C 1.0711(5) 0.3615(11) 0.5948(3) 0.123(6) Uani 1 1 d . . . . .
H51A H 1.085590 0.301885 0.592777 0.147 Uiso 1 1 calc R U . . .
H51B H 1.102852 0.399176 0.586004 0.147 Uiso 1 1 calc R U . . .
Cl1 Cl 1.07154(12) 0.38372(16) 0.64193(7) 0.0719(6) Uani 1 1 d . . . . .
Cl2 Cl 0.99456(14) 0.37477(19) 0.56447(7) 0.0812(7) Uani 1 1 d . . . . .
C52 C 0.4575(12) 0.3663(16) 0.6296(7) 0.125(8) Uiso 0.642(7) 1 d . . P A 1
H52A H 0.421844 0.394366 0.639215 0.150 Uiso 0.642(7) 1 calc R U P A 1
H52B H 0.447823 0.304480 0.627579 0.150 Uiso 0.642(7) 1 calc R U P A 1
Cl3 Cl 0.5312(2) 0.3818(3) 0.66300(15) 0.0872(16) Uiso 0.642(7) 1 d . . P A 1
Cl4 Cl 0.4582(4) 0.4067(5) 0.5830(2) 0.130(2) Uiso 0.642(7) 1 d . . P A 1
C53 C 0.4628(16) 0.462(2) 0.6042(6) 0.087(9) Uiso 0.358(7) 1 d D . P A 2
H53A H 0.459461 0.524712 0.606612 0.104 Uiso 0.358(7) 1 calc R U P A 2
H53B H 0.419942 0.436922 0.605076 0.104 Uiso 0.358(7) 1 calc R U P A 2
Cl5 Cl 0.5224(4) 0.4224(6) 0.6425(2) 0.080(3) Uiso 0.358(7) 1 d . . P A 2
Cl6 Cl 0.4839(5) 0.4363(7) 0.5583(3) 0.111(4) Uiso 0.358(7) 1 d D . P A 2
C54 C 0.4826(6) 0.3653(11) 0.7277(4) 0.017(4) Uiso 0.280(7) 1 d D . P B -1
H54A H 0.467913 0.405527 0.706251 0.021 Uiso 0.280(7) 1 calc R U P B -1
H54B H 0.475068 0.307027 0.717094 0.021 Uiso 0.280(7) 1 calc R U P B -1
Cl7 Cl 0.5625(5) 0.3781(7) 0.7430(3) 0.186(6) Uiso 0.561(14) 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.357(9) . ?
C1 C6 1.403(10) . ?
C1 P1 1.797(6) . ?
C2 C3 1.385(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.354(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(11) . ?
C5 H5B 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(8) . ?
C7 C12 1.400(8) . ?
C7 P1 1.786(6) . ?
C8 C9 1.404(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.385(8) . ?
C13 C18 1.416(8) . ?
C13 P2 1.788(6) . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.346(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 P2 1.808(3) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.374(9) . ?
C25 C26 1.381(9) . ?
C25 P3 1.793(6) . ?
C26 C27 1.382(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.385(9) . ?
C31 C32 1.390(9) . ?
C31 P3 1.798(6) . ?
C32 C33 1.374(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.374(9) . ?
C37 C42 1.405(9) . ?
C37 P4 1.800(6) . ?
C38 C39 1.379(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.356(9) . ?
C43 C44 1.394(9) . ?
C43 P4 1.791(6) . ?
C44 C45 1.388(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.348(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 F3 1.323(8) . ?
C49 F1 1.325(8) . ?
C49 F2 1.329(8) . ?
C49 S1 1.821(7) . ?
C50 F6 1.316(11) . ?
C50 F4 1.323(9) . ?
C50 F5 1.324(9) . ?
C50 S2 1.825(8) . ?
Au1 P1 2.3120(15) . ?
Au1 P2 2.3130(15) . ?
Au1 Au2 2.9303(3) . ?
Au2 P4 2.3041(15) . ?
Au2 P3 2.3088(15) . ?
O1 P1 1.626(4) . ?
O1 P3 1.626(4) . ?
O2 P2 1.626(4) . ?
O2 P4 1.629(4) . ?
O3 S1 1.439(4) . ?
O4 S1 1.447(4) . ?
O5 S1 1.450(4) . ?
O6 S2 1.426(5) . ?
O7 S2 1.371(6) . ?
O8 S2 1.440(5) . ?
C51 Cl1 1.720(12) . ?
C51 Cl2 1.750(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 Cl3 1.76(2) . ?
C52 Cl4 1.79(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 Cl5 1.76(3) . ?
C53 Cl6 1.831(18) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 Cl7 1.566(14) 2_656 ?
C54 Cl7 1.663(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
C2 C1 C6 119.3(6) . . ?
C2 C1 P1 124.5(5) . . ?
C6 C1 P1 116.2(5) . . ?
C1 C2 C3 120.4(7) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 121.5(8) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 122.1(8) . . ?
C4 C5 H5B 118.9 . . ?
C6 C5 H5B 118.9 . . ?
C5 C6 C1 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
C8 C7 C12 120.6(5) . . ?
C8 C7 P1 120.5(4) . . ?
C12 C7 P1 118.8(4) . . ?
C7 C8 C9 118.1(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 118.8(6) . . ?
C14 C13 P2 120.7(5) . . ?
C18 C13 P2 120.5(5) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 118.6(3) . . ?
C24 C19 P2 121.3(3) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 119.6(6) . . ?
C30 C25 P3 118.0(5) . . ?
C26 C25 P3 122.4(5) . . ?
C25 C26 C27 119.1(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 121.3(8) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 120.6(7) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C31 C32 119.5(6) . . ?
C36 C31 P3 119.4(5) . . ?
C32 C31 P3 120.9(5) . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.1(8) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C31 C36 C35 119.6(7) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C42 120.1(6) . . ?
C38 C37 P4 119.6(5) . . ?
C42 C37 P4 120.3(5) . . ?
C37 C38 C39 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.3(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.2(7) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 118.9(6) . . ?
C41 C42 H42 120.5 . . ?
C37 C42 H42 120.5 . . ?
C48 C43 C44 120.5(6) . . ?
C48 C43 P4 123.1(5) . . ?
C44 C43 P4 116.3(5) . . ?
C45 C44 C43 119.0(8) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C44 120.7(8) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.2(7) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 119.6(7) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
F3 C49 F1 108.0(6) . . ?
F3 C49 F2 107.4(6) . . ?
F1 C49 F2 108.0(5) . . ?
F3 C49 S1 111.4(4) . . ?
F1 C49 S1 110.9(4) . . ?
F2 C49 S1 111.0(5) . . ?
F6 C50 F4 106.9(7) . . ?
F6 C50 F5 107.0(7) . . ?
F4 C50 F5 107.8(7) . . ?
F6 C50 S2 111.7(6) . . ?
F4 C50 S2 112.1(6) . . ?
F5 C50 S2 111.1(6) . . ?
P1 Au1 P2 179.00(5) . . ?
P1 Au1 Au2 90.36(4) . . ?
P2 Au1 Au2 90.64(4) . . ?
P4 Au2 P3 177.52(5) . . ?
P4 Au2 Au1 90.35(4) . . ?
P3 Au2 Au1 90.44(4) . . ?
P1 O1 P3 131.2(3) . . ?
P2 O2 P4 131.8(3) . . ?
O1 P1 C7 104.1(2) . . ?
O1 P1 C1 101.6(3) . . ?
C7 P1 C1 105.2(3) . . ?
O1 P1 Au1 113.90(15) . . ?
C7 P1 Au1 116.3(2) . . ?
C1 P1 Au1 114.3(2) . . ?
O2 P2 C13 105.1(2) . . ?
O2 P2 C19 101.6(2) . . ?
C13 P2 C19 105.7(2) . . ?
O2 P2 Au1 113.22(15) . . ?
C13 P2 Au1 115.08(19) . . ?
C19 P2 Au1 114.85(19) . . ?
O1 P3 C25 104.0(2) . . ?
O1 P3 C31 102.5(3) . . ?
C25 P3 C31 105.0(3) . . ?
O1 P3 Au2 113.92(15) . . ?
C25 P3 Au2 114.2(2) . . ?
C31 P3 Au2 115.9(2) . . ?
O2 P4 C43 103.5(2) . . ?
O2 P4 C37 101.9(2) . . ?
C43 P4 C37 103.5(3) . . ?
O2 P4 Au2 113.87(15) . . ?
C43 P4 Au2 116.2(2) . . ?
C37 P4 Au2 116.1(2) . . ?
O3 S1 O4 115.0(3) . . ?
O3 S1 O5 114.6(3) . . ?
O4 S1 O5 113.9(3) . . ?
O3 S1 C49 104.3(3) . . ?
O4 S1 C49 103.8(3) . . ?
O5 S1 C49 103.2(3) . . ?
O7 S2 O6 114.6(4) . . ?
O7 S2 O8 114.5(3) . . ?
O6 S2 O8 116.0(4) . . ?
O7 S2 C50 103.9(4) . . ?
O6 S2 C50 103.0(4) . . ?
O8 S2 C50 102.2(3) . . ?
Cl1 C51 Cl2 113.4(7) . . ?
Cl1 C51 H51A 108.9 . . ?
Cl2 C51 H51A 108.9 . . ?
Cl1 C51 H51B 108.9 . . ?
Cl2 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
Cl3 C52 Cl4 113.9(14) . . ?
Cl3 C52 H52A 108.8 . . ?
Cl4 C52 H52A 108.8 . . ?
Cl3 C52 H52B 108.8 . . ?
Cl4 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
Cl5 C53 Cl6 110.6(16) . . ?
Cl5 C53 H53A 109.5 . . ?
Cl6 C53 H53A 109.5 . . ?
Cl5 C53 H53B 109.5 . . ?
Cl6 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
Cl7 C54 Cl7 118.3(11) 2_656 . ?
Cl7 C54 H54A 107.7 2_656 . ?
Cl7 C54 H54A 107.7 . . ?
Cl7 C54 H54B 107.7 2_656 . ?
Cl7 C54 H54B 107.7 . . ?
H54A C54 H54B 107.1 . . ?

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
C6 C1 C2 C3 -0.9(12) . . . . ?
P1 C1 C2 C3 178.5(7) . . . . ?
C1 C2 C3 C4 -1.9(15) . . . . ?
C2 C3 C4 C5 3.5(15) . . . . ?
C3 C4 C5 C6 -2.4(15) . . . . ?
C4 C5 C6 C1 -0.2(15) . . . . ?
C2 C1 C6 C5 1.9(12) . . . . ?
P1 C1 C6 C5 -177.6(7) . . . . ?
C12 C7 C8 C9 -1.9(9) . . . . ?
P1 C7 C8 C9 -178.8(5) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C10 C11 C12 C7 -0.4(10) . . . . ?
C8 C7 C12 C11 1.3(9) . . . . ?
P1 C7 C12 C11 178.2(5) . . . . ?
C18 C13 C14 C15 0.9(9) . . . . ?
P2 C13 C14 C15 -178.5(5) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C16 C17 C18 C13 0.8(10) . . . . ?
C14 C13 C18 C17 -0.9(9) . . . . ?
P2 C13 C18 C17 178.5(5) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
P2 C19 C20 C21 -176.2(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
P2 C19 C24 C23 176.1(4) . . . . ?
C30 C25 C26 C27 -1.2(12) . . . . ?
P3 C25 C26 C27 179.8(7) . . . . ?
C25 C26 C27 C28 -1.5(14) . . . . ?
C26 C27 C28 C29 4.2(14) . . . . ?
C27 C28 C29 C30 -4.1(13) . . . . ?
C26 C25 C30 C29 1.3(12) . . . . ?
P3 C25 C30 C29 -179.7(6) . . . . ?
C28 C29 C30 C25 1.4(13) . . . . ?
C36 C31 C32 C33 1.5(11) . . . . ?
P3 C31 C32 C33 -174.9(6) . . . . ?
C31 C32 C33 C34 -0.9(12) . . . . ?
C32 C33 C34 C35 0.4(13) . . . . ?
C33 C34 C35 C36 -0.4(14) . . . . ?
C32 C31 C36 C35 -1.5(11) . . . . ?
P3 C31 C36 C35 174.9(6) . . . . ?
C34 C35 C36 C31 0.9(13) . . . . ?
C42 C37 C38 C39 -1.0(10) . . . . ?
P4 C37 C38 C39 -178.9(5) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C41 0.4(11) . . . . ?
C39 C40 C41 C42 -0.7(12) . . . . ?
C40 C41 C42 C37 0.2(11) . . . . ?
C38 C37 C42 C41 0.7(10) . . . . ?
P4 C37 C42 C41 178.6(5) . . . . ?
C48 C43 C44 C45 0.4(13) . . . . ?
P4 C43 C44 C45 180.0(8) . . . . ?
C43 C44 C45 C46 -0.5(16) . . . . ?
C44 C45 C46 C47 0.9(17) . . . . ?
C45 C46 C47 C48 -1.3(17) . . . . ?
C44 C43 C48 C47 -0.8(13) . . . . ?
P4 C43 C48 C47 179.7(7) . . . . ?
C46 C47 C48 C43 1.2(16) . . . . ?
P3 O1 P1 C7 -123.2(4) . . . . ?
P3 O1 P1 C1 127.7(4) . . . . ?
P3 O1 P1 Au1 4.4(4) . . . . ?
C8 C7 P1 O1 -52.5(5) . . . . ?
C12 C7 P1 O1 130.5(5) . . . . ?
C8 C7 P1 C1 53.9(5) . . . . ?
C12 C7 P1 C1 -123.1(5) . . . . ?
C8 C7 P1 Au1 -178.6(4) . . . . ?
C12 C7 P1 Au1 4.4(5) . . . . ?
C2 C1 P1 O1 20.6(7) . . . . ?
C6 C1 P1 O1 -160.0(5) . . . . ?
C2 C1 P1 C7 -87.6(7) . . . . ?
C6 C1 P1 C7 91.8(6) . . . . ?
C2 C1 P1 Au1 143.7(6) . . . . ?
C6 C1 P1 Au1 -36.9(6) . . . . ?
P4 O2 P2 C13 131.6(4) . . . . ?
P4 O2 P2 C19 -118.5(3) . . . . ?
P4 O2 P2 Au1 5.2(4) . . . . ?
C14 C13 P2 O2 -126.2(5) . . . . ?
C18 C13 P2 O2 54.4(5) . . . . ?
C14 C13 P2 C19 126.9(5) . . . . ?
C18 C13 P2 C19 -52.5(5) . . . . ?
C14 C13 P2 Au1 -0.9(6) . . . . ?
C18 C13 P2 Au1 179.7(4) . . . . ?
C20 C19 P2 O2 -152.3(4) . . . . ?
C24 C19 P2 O2 31.6(4) . . . . ?
C20 C19 P2 C13 -42.8(4) . . . . ?
C24 C19 P2 C13 141.0(4) . . . . ?
C20 C19 P2 Au1 85.1(3) . . . . ?
C24 C19 P2 Au1 -91.0(4) . . . . ?
P1 O1 P3 C25 119.9(4) . . . . ?
P1 O1 P3 C31 -131.0(4) . . . . ?
P1 O1 P3 Au2 -5.0(4) . . . . ?
C30 C25 P3 O1 -159.4(5) . . . . ?
C26 C25 P3 O1 19.6(6) . . . . ?
C30 C25 P3 C31 93.3(6) . . . . ?
C26 C25 P3 C31 -87.7(6) . . . . ?
C30 C25 P3 Au2 -34.7(6) . . . . ?
C26 C25 P3 Au2 144.3(5) . . . . ?
C36 C31 P3 O1 133.7(5) . . . . ?
C32 C31 P3 O1 -49.9(6) . . . . ?
C36 C31 P3 C25 -117.9(6) . . . . ?
C32 C31 P3 C25 58.5(6) . . . . ?
C36 C31 P3 Au2 9.1(6) . . . . ?
C32 C31 P3 Au2 -174.5(5) . . . . ?
P2 O2 P4 C43 -130.4(4) . . . . ?
P2 O2 P4 C37 122.4(4) . . . . ?
P2 O2 P4 Au2 -3.4(4) . . . . ?
C48 C43 P4 O2 5.9(7) . . . . ?
C44 C43 P4 O2 -173.6(6) . . . . ?
C48 C43 P4 C37 111.9(6) . . . . ?
C44 C43 P4 C37 -67.6(6) . . . . ?
C48 C43 P4 Au2 -119.7(6) . . . . ?
C44 C43 P4 Au2 60.8(6) . . . . ?
C38 C37 P4 O2 54.9(5) . . . . ?
C42 C37 P4 O2 -123.1(5) . . . . ?
C38 C37 P4 C43 -52.4(6) . . . . ?
C42 C37 P4 C43 129.7(5) . . . . ?
C38 C37 P4 Au2 179.2(4) . . . . ?
C42 C37 P4 Au2 1.2(6) . . . . ?
F3 C49 S1 O3 -177.0(5) . . . . ?
F1 C49 S1 O3 62.6(5) . . . . ?
F2 C49 S1 O3 -57.4(5) . . . . ?
F3 C49 S1 O4 62.2(5) . . . . ?
F1 C49 S1 O4 -58.1(5) . . . . ?
F2 C49 S1 O4 -178.2(5) . . . . ?
F3 C49 S1 O5 -56.9(5) . . . . ?
F1 C49 S1 O5 -177.2(5) . . . . ?
F2 C49 S1 O5 62.7(5) . . . . ?
F6 C50 S2 O7 178.0(5) . . . . ?
F4 C50 S2 O7 -62.1(7) . . . . ?
F5 C50 S2 O7 58.6(7) . . . . ?
F6 C50 S2 O6 -62.1(6) . . . . ?
F4 C50 S2 O6 57.8(8) . . . . ?
F5 C50 S2 O6 178.5(6) . . . . ?
F6 C50 S2 O8 58.6(6) . . . . ?
F4 C50 S2 O8 178.5(7) . . . . ?
F5 C50 S2 O8 -60.8(7) . . . . ?

_refine_diff_density_max         2.535
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.134


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-Heptane, layering'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
