#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032668.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032668
loop_
_publ_author_name
'Catalano, Vincent J.'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Olmos, M. Elena'
'Pascual, David'
_publ_section_title
;
 Copper(i)-assisted red-shifted phosphorescence in Au(i)Cu(i)
 heteropolynuclear complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16486
_journal_page_last               16497
_journal_paper_doi               10.1039/c4dt02154a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C50.5 H29 Au2 B Cl5 Cu F10 N3 P2'
_chemical_formula_weight         1575.24
_chemical_name_common            4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.5590(10)
_cell_angle_beta                 86.5160(10)
_cell_angle_gamma                88.4640(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6930(3)
_cell_length_b                   14.8328(5)
_cell_length_c                   20.3022(6)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      2.35
_cell_volume                     2577.19(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.392
_exptl_absorpt_coefficient_mu    6.485
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       rod
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         15695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+1.8687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14411
_reflns_number_total             15695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02154a2.cif
_cod_data_source_block           cat16_0m
_cod_depositor_comments
'Adding full bibliography for 7032665--7032668.cif.'
_cod_original_formula_sum        'C50.50 H29 Au2 B Cl5 Cu F10 N3 P2'
_cod_database_code               7032668
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.593
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.70810(2) 0.52987(2) 0.64592(2) 0.01656(2) Uani 1 1 d . . . . .
Au2 Au 0.49208(2) 0.90458(2) 0.67556(2) 0.01437(2) Uani 1 1 d . . . . .
Cu1 Cu 0.66687(2) 0.71126(2) 0.76980(2) 0.01680(4) Uani 1 1 d . . . . .
P1 P 0.79397(5) 0.48125(3) 0.74977(2) 0.01513(8) Uani 1 1 d . . . . .
P2 P 0.56253(5) 0.92748(3) 0.77801(2) 0.01234(7) Uani 1 1 d . . . . .
N1 N 0.60343(16) 0.58022(10) 0.82316(7) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.52498(15) 0.75371(9) 0.83899(7) 0.0128(2) Uani 1 1 d . . . . .
N3 N 0.79612(18) 0.73449(10) 0.69282(8) 0.0201(3) Uani 1 1 d . . . . .
Cl1 Cl 0.84987(5) 0.64404(3) 0.36739(2) 0.02699(9) Uani 1 1 d . . . . .
Cl2 Cl 0.25320(5) 0.66097(3) 0.45700(2) 0.02162(8) Uani 1 1 d . . . . .
Cl3 Cl 0.72064(5) 0.85985(3) 0.41482(2) 0.02053(8) Uani 1 1 d . . . . .
Cl4 Cl 0.10631(5) 0.90979(3) 0.45254(2) 0.02154(8) Uani 1 1 d . . . . .
F1 F 0.89742(12) 0.57349(8) 0.50698(6) 0.0254(2) Uani 1 1 d . . . . .
F2 F 0.51716(13) 0.67946(8) 0.35778(5) 0.0246(2) Uani 1 1 d . . . . .
F3 F 0.37709(13) 0.59090(8) 0.58573(5) 0.0243(2) Uani 1 1 d . . . . .
F4 F 0.71924(12) 0.87515(8) 0.55546(5) 0.0231(2) Uani 1 1 d . . . . .
F5 F 0.39658(12) 0.87618(8) 0.37852(5) 0.0207(2) Uani 1 1 d . . . . .
F6 F 0.18229(12) 0.91389(8) 0.59033(5) 0.0223(2) Uani 1 1 d . . . . .
B1 B 0.1608(2) 0.28643(14) 0.00421(10) 0.0198(4) Uani 1 1 d . . . . .
F7 F 0.28325(18) 0.22805(11) -0.00630(9) 0.0562(4) Uani 1 1 d . . . . .
F8 F 0.13833(18) 0.34683(11) -0.05395(7) 0.0475(4) Uani 1 1 d . . . . .
F9 F 0.02786(14) 0.23688(9) 0.02352(7) 0.0365(3) Uani 1 1 d . . . . .
F10 F 0.19941(17) 0.33339(9) 0.05416(6) 0.0378(3) Uani 1 1 d . . . . .
C1 C 0.6406(2) 0.57963(11) 0.55149(8) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.74674(19) 0.59314(12) 0.49701(9) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.7099(2) 0.62641(12) 0.43174(9) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.5569(2) 0.64706(12) 0.42009(8) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.44394(19) 0.63585(11) 0.47204(8) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.4900(2) 0.60238(11) 0.53587(8) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.64441(19) 0.49488(12) 0.81547(8) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.5741(2) 0.41786(12) 0.85432(9) 0.0210(3) Uani 1 1 d . . . . .
H8A H 0.6040 0.3581 0.8470 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4618(2) 0.42988(13) 0.90296(10) 0.0227(4) Uani 1 1 d . . . . .
H9A H 0.4120 0.3785 0.9287 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4213(2) 0.51845(12) 0.91432(9) 0.0189(3) Uani 1 1 d . . . . .
C11 C 0.49661(18) 0.59201(11) 0.87280(8) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.45976(18) 0.68426(11) 0.88310(8) 0.0141(3) Uani 1 1 d . . . . .
C13 C 0.35439(19) 0.69930(12) 0.93590(8) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.32364(19) 0.79010(12) 0.94429(8) 0.0175(3) Uani 1 1 d . . . . .
H14A H 0.2570 0.8032 0.9805 0.021 Uiso 1 1 calc R U . . .
C15 C 0.39063(19) 0.86042(12) 0.89975(8) 0.0161(3) Uani 1 1 d . . . . .
H15A H 0.3701 0.9222 0.9049 0.019 Uiso 1 1 calc R U . . .
C16 C 0.48930(18) 0.83976(11) 0.84677(8) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.3097(2) 0.53650(13) 0.96603(9) 0.0222(4) Uani 1 1 d . . . . .
H17A H 0.2569 0.4871 0.9929 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2791(2) 0.62305(13) 0.97683(9) 0.0201(3) Uani 1 1 d . . . . .
H18A H 0.2068 0.6335 1.0119 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4518(2) 0.89137(11) 0.57893(8) 0.0166(3) Uani 1 1 d . . . . .
C20 C 0.57428(19) 0.87973(11) 0.53398(8) 0.0167(3) Uani 1 1 d . . . . .
C21 C 0.56084(19) 0.87360(11) 0.46689(8) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.4142(2) 0.88130(11) 0.44286(8) 0.0159(3) Uani 1 1 d . . . . .
C23 C 0.28623(19) 0.89567(11) 0.48436(8) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.30938(19) 0.89973(11) 0.55114(8) 0.0160(3) Uani 1 1 d . . . . .
C25 C 0.8506(2) 0.36185(12) 0.76861(8) 0.0172(3) Uani 1 1 d . . . . .
C26 C 0.7989(2) 0.30106(12) 0.72940(9) 0.0212(3) Uani 1 1 d . . . . .
H26A H 0.7411 0.3231 0.6916 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8323(2) 0.20805(13) 0.74584(10) 0.0258(4) Uani 1 1 d . . . . .
H27A H 0.7977 0.1665 0.7192 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9162(2) 0.17615(13) 0.80117(11) 0.0265(4) Uani 1 1 d . . . . .
H28A H 0.9382 0.1126 0.8125 0.032 Uiso 1 1 calc R U . . .
C29 C 0.9684(2) 0.23665(13) 0.84012(10) 0.0259(4) Uani 1 1 d . . . . .
H29A H 1.0258 0.2143 0.8779 0.031 Uiso 1 1 calc R U . . .
C30 C 0.9367(2) 0.32954(12) 0.82387(9) 0.0212(3) Uani 1 1 d . . . . .
H30A H 0.9734 0.3710 0.8501 0.025 Uiso 1 1 calc R U . . .
C31 C 0.95538(19) 0.54766(11) 0.76679(8) 0.0160(3) Uani 1 1 d . . . . .
C32 C 1.0759(2) 0.56120(13) 0.71731(9) 0.0228(4) Uani 1 1 d . . . . .
H32A H 1.0771 0.5298 0.6801 0.027 Uiso 1 1 calc R U . . .
C33 C 1.1938(2) 0.62074(15) 0.72272(10) 0.0276(4) Uani 1 1 d . . . . .
H33A H 1.2767 0.6289 0.6897 0.033 Uiso 1 1 calc R U . . .
C34 C 1.1902(2) 0.66811(15) 0.77625(10) 0.0259(4) Uani 1 1 d . . . . .
H34A H 1.2676 0.7113 0.7785 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0741(2) 0.65267(13) 0.82651(9) 0.0221(4) Uani 1 1 d . . . . .
H35A H 1.0739 0.6840 0.8637 0.027 Uiso 1 1 calc R U . . .
C36 C 0.9577(2) 0.59124(12) 0.82256(8) 0.0176(3) Uani 1 1 d . . . . .
H36A H 0.8802 0.5791 0.8578 0.021 Uiso 1 1 calc R U . . .
C37 C 0.49913(18) 1.03538(11) 0.80220(8) 0.0152(3) Uani 1 1 d . . . . .
C38 C 0.3997(2) 1.09178(12) 0.76190(9) 0.0182(3) Uani 1 1 d . . . . .
H38A H 0.3690 1.0743 0.7217 0.022 Uiso 1 1 calc R U . . .
C39 C 0.3449(2) 1.17378(13) 0.78031(10) 0.0250(4) Uani 1 1 d . . . . .
H39A H 0.2787 1.2127 0.7523 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3873(2) 1.19831(13) 0.83938(11) 0.0274(4) Uani 1 1 d . . . . .
H40A H 0.3471 1.2532 0.8527 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4884(2) 1.14304(14) 0.87956(11) 0.0272(4) Uani 1 1 d . . . . .
H41A H 0.5178 1.1604 0.9199 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5462(2) 1.06264(13) 0.86048(9) 0.0218(3) Uani 1 1 d . . . . .
H42A H 0.6179 1.0259 0.8871 0.026 Uiso 1 1 calc R U . . .
C43 C 0.76993(18) 0.92358(11) 0.78221(8) 0.0133(3) Uani 1 1 d . . . . .
C44 C 0.8566(2) 0.95985(12) 0.72396(8) 0.0175(3) Uani 1 1 d . . . . .
H44A H 0.8064 0.9825 0.6842 0.021 Uiso 1 1 calc R U . . .
C45 C 1.0162(2) 0.96268(13) 0.72444(9) 0.0217(4) Uani 1 1 d . . . . .
H45A H 1.0754 0.9875 0.6851 0.026 Uiso 1 1 calc R U . . .
C46 C 1.0886(2) 0.92897(13) 0.78274(10) 0.0232(4) Uani 1 1 d . . . . .
H46A H 1.1977 0.9306 0.7831 0.028 Uiso 1 1 calc R U . . .
C47 C 1.0032(2) 0.89291(13) 0.84056(10) 0.0236(4) Uani 1 1 d . . . . .
H47A H 1.0540 0.8700 0.8802 0.028 Uiso 1 1 calc R U . . .
C48 C 0.84316(19) 0.89013(12) 0.84075(9) 0.0178(3) Uani 1 1 d . . . . .
H48A H 0.7845 0.8657 0.8804 0.021 Uiso 1 1 calc R U . . .
C49 C 0.8799(2) 0.73654(12) 0.64715(9) 0.0216(3) Uani 1 1 d . . . . .
C50 C 0.9861(3) 0.73589(15) 0.58890(11) 0.0321(5) Uani 1 1 d . . . . .
H50A H 0.9915 0.6744 0.5770 0.048 Uiso 1 1 calc R U . . .
H50B H 1.0887 0.7533 0.5993 0.048 Uiso 1 1 calc R U . . .
H50C H 0.9494 0.7795 0.5512 0.048 Uiso 1 1 calc R U . . .
C1S C 0.9730(7) 0.9606(3) 0.0262(3) 0.0449(12) Uani 0.5 1 d . . P . .
Cl1S Cl 0.8407(3) 0.99268(16) 0.00322(13) 0.0624(6) Uani 0.5 1 d . . P A .
Cl2S Cl 0.8312(3) 1.02763(12) -0.01779(10) 0.0415(4) Uani 0.5 1 d . . P A -2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Au1 P1 176.56(5) . .
C19 Au2 P2 173.39(5) . .
N3 Cu1 N2 151.12(6) . .
N3 Cu1 N1 126.54(6) . .
N2 Cu1 N1 82.27(6) . .
C25 P1 C31 107.17(8) . .
C25 P1 C7 103.71(8) . .
C31 P1 C7 105.24(8) . .
C25 P1 Au1 116.33(6) . .
C31 P1 Au1 112.05(6) . .
C7 P1 Au1 111.47(6) . .
C43 P2 C37 105.89(7) . .
C43 P2 C16 105.63(7) . .
C37 P2 C16 104.91(8) . .
C43 P2 Au2 111.20(5) . .
C37 P2 Au2 115.34(6) . .
C16 P2 Au2 113.11(5) . .
C7 N1 C11 118.26(14) . .
C7 N1 Cu1 133.10(12) . .
C11 N1 Cu1 108.62(11) . .
C16 N2 C12 118.56(14) . .
C16 N2 Cu1 128.01(11) . .
C12 N2 Cu1 113.44(11) . .
C49 N3 Cu1 170.84(15) . .
F8 B1 F7 109.56(17) . .
F8 B1 F10 110.12(17) . .
F7 B1 F10 106.95(17) . .
F8 B1 F9 109.55(16) . .
F7 B1 F9 110.16(17) . .
F10 B1 F9 110.47(16) . .
C6 C1 C2 114.23(15) . .
C6 C1 Au1 124.57(13) . .
C2 C1 Au1 121.20(13) . .
F1 C2 C1 118.91(16) . .
F1 C2 C3 116.57(15) . .
C1 C2 C3 124.51(16) . .
C4 C3 C2 117.83(15) . .
C4 C3 Cl1 120.72(13) . .
C2 C3 Cl1 121.44(14) . .
F2 C4 C3 119.45(15) . .
F2 C4 C5 119.45(15) . .
C3 C4 C5 121.09(16) . .
C6 C5 C4 117.63(15) . .
C6 C5 Cl2 121.56(13) . .
C4 C5 Cl2 120.81(13) . .
F3 C6 C1 118.76(15) . .
F3 C6 C5 116.53(15) . .
C1 C6 C5 124.71(16) . .
N1 C7 C8 122.20(16) . .
N1 C7 P1 117.19(12) . .
C8 C7 P1 120.59(13) . .
C9 C8 C7 119.48(17) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 119.67(16) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C9 C10 C11 117.22(16) . .
C9 C10 C17 123.02(16) . .
C11 C10 C17 119.75(16) . .
N1 C11 C10 123.05(16) . .
N1 C11 C12 117.78(14) . .
C10 C11 C12 119.17(15) . .
N2 C12 C13 122.71(15) . .
N2 C12 C11 117.67(14) . .
C13 C12 C11 119.57(15) . .
C14 C13 C12 117.41(15) . .
C14 C13 C18 122.79(15) . .
C12 C13 C18 119.76(16) . .
C15 C14 C13 119.72(15) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C14 C15 C16 119.31(16) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
N2 C16 C15 122.19(15) . .
N2 C16 P2 114.68(11) . .
C15 C16 P2 122.82(13) . .
C18 C17 C10 120.82(16) . .
C18 C17 H17A 119.6 . .
C10 C17 H17A 119.6 . .
C17 C18 C13 120.85(16) . .
C17 C18 H18A 119.6 . .
C13 C18 H18A 119.6 . .
C24 C19 C20 114.17(15) . .
C24 C19 Au2 125.65(13) . .
C20 C19 Au2 120.00(12) . .
F4 C20 C19 118.79(15) . .
F4 C20 C21 116.34(15) . .
C19 C20 C21 124.86(16) . .
C22 C21 C20 117.66(15) . .
C22 C21 Cl3 120.97(13) . .
C20 C21 Cl3 121.35(13) . .
F5 C22 C23 119.71(15) . .
F5 C22 C21 119.44(15) . .
C23 C22 C21 120.84(15) . .
C22 C23 C24 117.91(15) . .
C22 C23 Cl4 119.99(13) . .
C24 C23 Cl4 122.10(13) . .
F6 C24 C19 118.98(15) . .
F6 C24 C23 116.49(15) . .
C19 C24 C23 124.53(16) . .
C26 C25 C30 120.13(16) . .
C26 C25 P1 118.88(14) . .
C30 C25 P1 120.88(13) . .
C27 C26 C25 119.76(17) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C28 C27 C26 119.92(17) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 120.39(18) . .
C27 C28 H28A 119.8 . .
C29 C28 H28A 119.8 . .
C30 C29 C28 120.14(18) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C29 C30 C25 119.64(17) . .
C29 C30 H30A 120.2 . .
C25 C30 H30A 120.2 . .
C36 C31 C32 119.64(16) . .
C36 C31 P1 123.49(13) . .
C32 C31 P1 116.61(13) . .
C33 C32 C31 119.94(17) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C34 C33 C32 120.00(17) . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C35 120.26(18) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C34 C35 C36 120.18(17) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C35 C36 C31 119.79(16) . .
C35 C36 H36A 120.1 . .
C31 C36 H36A 120.1 . .
C38 C37 C42 119.47(16) . .
C38 C37 P2 118.86(13) . .
C42 C37 P2 121.67(13) . .
C37 C38 C39 120.20(17) . .
C37 C38 H38A 119.9 . .
C39 C38 H38A 119.9 . .
C40 C39 C38 119.84(18) . .
C40 C39 H39A 120.1 . .
C38 C39 H39A 120.1 . .
C39 C40 C41 120.39(18) . .
C39 C40 H40A 119.8 . .
C41 C40 H40A 119.8 . .
C42 C41 C40 119.85(18) . .
C42 C41 H41A 120.1 . .
C40 C41 H41A 120.1 . .
C41 C42 C37 120.17(18) . .
C41 C42 H42A 119.9 . .
C37 C42 H42A 119.9 . .
C48 C43 C44 120.24(15) . .
C48 C43 P2 122.83(12) . .
C44 C43 P2 116.87(12) . .
C45 C44 C43 119.94(16) . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C46 C45 C44 119.61(16) . .
C46 C45 H45A 120.2 . .
C44 C45 H45A 120.2 . .
C47 C46 C45 120.66(16) . .
C47 C46 H46A 119.7 . .
C45 C46 H46A 119.7 . .
C46 C47 C48 120.23(17) . .
C46 C47 H47A 119.9 . .
C48 C47 H47A 119.9 . .
C47 C48 C43 119.32(16) . .
C47 C48 H48A 120.3 . .
C43 C48 H48A 120.3 . .
N3 C49 C50 178.1(2) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Cl1S C1S C1S 79.2(4) . 2_775
Cl1S C1S Cl2S 16.62(18) . .
C1S C1S Cl2S 62.6(3) 2_775 .
Cl1S C1S Cl1S 124.9(4) . 2_775
C1S C1S Cl1S 45.7(3) 2_775 2_775
Cl2S C1S Cl1S 108.3(3) . 2_775
Cl2S Cl1S C1S 126.2(6) . .
Cl2S Cl1S C1S 71.1(4) . 2_775
C1S Cl1S C1S 55.1(4) . 2_775
Cl1S Cl2S C1S 37.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.0528(17) .
Au1 P1 2.2772(4) .
Au2 C19 2.0551(16) .
Au2 P2 2.2835(4) .
Cu1 N3 1.8586(15) .
Cu1 N2 1.9823(13) .
Cu1 N1 2.1330(14) .
P1 C25 1.8108(18) .
P1 C31 1.8176(17) .
P1 C7 1.8369(17) .
P2 C43 1.8090(16) .
P2 C37 1.8123(17) .
P2 C16 1.8405(16) .
N1 C7 1.337(2) .
N1 C11 1.358(2) .
N2 C16 1.337(2) .
N2 C12 1.361(2) .
N3 C49 1.140(2) .
Cl1 C3 1.7229(17) .
Cl2 C5 1.7241(17) .
Cl3 C21 1.7221(17) .
Cl4 C23 1.7228(17) .
F1 C2 1.354(2) .
F2 C4 1.3400(19) .
F3 C6 1.3598(19) .
F4 C20 1.3547(19) .
F5 C22 1.3390(18) .
F6 C24 1.3540(19) .
B1 F8 1.381(2) .
B1 F7 1.383(2) .
B1 F10 1.383(2) .
B1 F9 1.388(2) .
C1 C6 1.385(2) .
C1 C2 1.389(2) .
C2 C3 1.390(2) .
C3 C4 1.382(2) .
C4 C5 1.389(2) .
C5 C6 1.388(2) .
C7 C8 1.409(2) .
C8 C9 1.375(3) .
C8 H8A 0.9500 .
C9 C10 1.403(3) .
C9 H9A 0.9500 .
C10 C11 1.414(2) .
C10 C17 1.438(2) .
C11 C12 1.443(2) .
C12 C13 1.409(2) .
C13 C14 1.402(2) .
C13 C18 1.437(2) .
C14 C15 1.380(2) .
C14 H14A 0.9500 .
C15 C16 1.403(2) .
C15 H15A 0.9500 .
C17 C18 1.354(3) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.385(2) .
C19 C20 1.386(2) .
C20 C21 1.392(2) .
C21 C22 1.388(2) .
C22 C23 1.388(2) .
C23 C24 1.394(2) .
C25 C26 1.396(2) .
C25 C30 1.399(2) .
C26 C27 1.392(3) .
C26 H26A 0.9500 .
C27 C28 1.387(3) .
C27 H27A 0.9500 .
C28 C29 1.391(3) .
C28 H28A 0.9500 .
C29 C30 1.387(3) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C36 1.394(2) .
C31 C32 1.401(2) .
C32 C33 1.391(3) .
C32 H32A 0.9500 .
C33 C34 1.386(3) .
C33 H33A 0.9500 .
C34 C35 1.387(3) .
C34 H34A 0.9500 .
C35 C36 1.394(2) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.393(2) .
C37 C42 1.398(2) .
C38 C39 1.394(3) .
C38 H38A 0.9500 .
C39 C40 1.382(3) .
C39 H39A 0.9500 .
C40 C41 1.393(3) .
C40 H40A 0.9500 .
C41 C42 1.385(3) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C48 1.395(2) .
C43 C44 1.400(2) .
C44 C45 1.390(2) .
C44 H44A 0.9500 .
C45 C46 1.388(3) .
C45 H45A 0.9500 .
C46 C47 1.387(3) .
C46 H46A 0.9500 .
C47 C48 1.393(2) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C50 1.457(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C1S Cl1S 1.316(6) .
C1S C1S 1.510(11) 2_775
C1S Cl2S 1.756(5) .
C1S Cl1S 1.808(7) 2_775
Cl1S Cl2S 0.622(3) .
Cl1S C1S 1.808(7) 2_775
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_4
C6 C1 C2 F1 179.62(15) . .
Au1 C1 C2 F1 -0.4(2) . .
C6 C1 C2 C3 0.0(3) . .
Au1 C1 C2 C3 179.92(13) . .
F1 C2 C3 C4 180.00(15) . .
C1 C2 C3 C4 -0.4(3) . .
F1 C2 C3 Cl1 -1.5(2) . .
C1 C2 C3 Cl1 178.20(14) . .
C2 C3 C4 F2 179.87(15) . .
Cl1 C3 C4 F2 1.3(2) . .
C2 C3 C4 C5 0.7(3) . .
Cl1 C3 C4 C5 -177.89(13) . .
F2 C4 C5 C6 -179.80(15) . .
C3 C4 C5 C6 -0.6(2) . .
F2 C4 C5 Cl2 1.3(2) . .
C3 C4 C5 Cl2 -179.52(13) . .
C2 C1 C6 F3 179.47(14) . .
Au1 C1 C6 F3 -0.5(2) . .
C2 C1 C6 C5 0.1(2) . .
Au1 C1 C6 C5 -179.85(13) . .
C4 C5 C6 F3 -179.18(14) . .
Cl2 C5 C6 F3 -0.3(2) . .
C4 C5 C6 C1 0.2(3) . .
Cl2 C5 C6 C1 179.12(14) . .
C11 N1 C7 C8 3.8(2) . .
Cu1 N1 C7 C8 -173.87(13) . .
C11 N1 C7 P1 -177.95(12) . .
Cu1 N1 C7 P1 4.4(2) . .
C25 P1 C7 N1 166.13(13) . .
C31 P1 C7 N1 53.72(15) . .
Au1 P1 C7 N1 -67.96(14) . .
C25 P1 C7 C8 -15.61(16) . .
C31 P1 C7 C8 -128.02(15) . .
Au1 P1 C7 C8 110.30(14) . .
N1 C7 C8 C9 -1.5(3) . .
P1 C7 C8 C9 -179.65(14) . .
C7 C8 C9 C10 -1.5(3) . .
C8 C9 C10 C11 1.9(3) . .
C8 C9 C10 C17 -177.35(18) . .
C7 N1 C11 C10 -3.4(2) . .
Cu1 N1 C11 C10 174.87(13) . .
C7 N1 C11 C12 176.53(15) . .
Cu1 N1 C11 C12 -5.25(17) . .
C9 C10 C11 N1 0.5(3) . .
C17 C10 C11 N1 179.79(16) . .
C9 C10 C11 C12 -179.36(16) . .
C17 C10 C11 C12 -0.1(2) . .
C16 N2 C12 C13 1.1(2) . .
Cu1 N2 C12 C13 -179.45(12) . .
C16 N2 C12 C11 178.41(14) . .
Cu1 N2 C12 C11 -2.10(18) . .
N1 C11 C12 N2 5.2(2) . .
C10 C11 C12 N2 -174.86(15) . .
N1 C11 C12 C13 -177.32(15) . .
C10 C11 C12 C13 2.6(2) . .
N2 C12 C13 C14 -3.4(2) . .
C11 C12 C13 C14 179.33(15) . .
N2 C12 C13 C18 174.24(15) . .
C11 C12 C13 C18 -3.1(2) . .
C12 C13 C14 C15 2.9(2) . .
C18 C13 C14 C15 -174.66(16) . .
C13 C14 C15 C16 -0.3(2) . .
C12 N2 C16 C15 1.8(2) . .
Cu1 N2 C16 C15 -177.63(12) . .
C12 N2 C16 P2 -171.95(11) . .
Cu1 N2 C16 P2 8.63(18) . .
C14 C15 C16 N2 -2.2(2) . .
C14 C15 C16 P2 171.04(13) . .
C43 P2 C16 N2 -67.87(13) . .
C37 P2 C16 N2 -179.50(12) . .
Au2 P2 C16 N2 53.97(13) . .
C43 P2 C16 C15 118.43(14) . .
C37 P2 C16 C15 6.80(15) . .
Au2 P2 C16 C15 -119.72(13) . .
C9 C10 C17 C18 177.25(18) . .
C11 C10 C17 C18 -2.0(3) . .
C10 C17 C18 C13 1.5(3) . .
C14 C13 C18 C17 178.51(17) . .
C12 C13 C18 C17 1.0(3) . .
C24 C19 C20 F4 176.96(14) . .
Au2 C19 C20 F4 1.5(2) . .
C24 C19 C20 C21 -2.0(2) . .
Au2 C19 C20 C21 -177.42(13) . .
F4 C20 C21 C22 -177.79(14) . .
C19 C20 C21 C22 1.2(3) . .
F4 C20 C21 Cl3 0.6(2) . .
C19 C20 C21 Cl3 179.57(14) . .
C20 C21 C22 F5 179.70(14) . .
Cl3 C21 C22 F5 1.3(2) . .
C20 C21 C22 C23 0.7(2) . .
Cl3 C21 C22 C23 -177.65(13) . .
F5 C22 C23 C24 179.42(14) . .
C21 C22 C23 C24 -1.6(2) . .
F5 C22 C23 Cl4 -1.7(2) . .
C21 C22 C23 Cl4 177.28(13) . .
C20 C19 C24 F6 -178.21(14) . .
Au2 C19 C24 F6 -3.1(2) . .
C20 C19 C24 C23 1.0(2) . .
Au2 C19 C24 C23 176.13(13) . .
C22 C23 C24 F6 179.95(14) . .
Cl4 C23 C24 F6 1.1(2) . .
C22 C23 C24 C19 0.7(3) . .
Cl4 C23 C24 C19 -178.16(14) . .
C31 P1 C25 C26 -144.80(14) . .
C7 P1 C25 C26 104.19(15) . .
Au1 P1 C25 C26 -18.57(16) . .
C31 P1 C25 C30 39.04(17) . .
C7 P1 C25 C30 -71.96(16) . .
Au1 P1 C25 C30 165.28(13) . .
C30 C25 C26 C27 0.6(3) . .
P1 C25 C26 C27 -175.63(15) . .
C25 C26 C27 C28 0.2(3) . .
C26 C27 C28 C29 -0.5(3) . .
C27 C28 C29 C30 0.0(3) . .
C28 C29 C30 C25 0.8(3) . .
C26 C25 C30 C29 -1.0(3) . .
P1 C25 C30 C29 175.06(15) . .
C25 P1 C31 C36 -105.48(16) . .
C7 P1 C31 C36 4.47(17) . .
Au1 P1 C31 C36 125.77(14) . .
C25 P1 C31 C32 80.37(15) . .
C7 P1 C31 C32 -169.68(14) . .
Au1 P1 C31 C32 -48.38(15) . .
C36 C31 C32 C33 -2.6(3) . .
P1 C31 C32 C33 171.82(16) . .
C31 C32 C33 C34 -1.4(3) . .
C32 C33 C34 C35 3.6(3) . .
C33 C34 C35 C36 -1.8(3) . .
C34 C35 C36 C31 -2.2(3) . .
C32 C31 C36 C35 4.3(3) . .
P1 C31 C36 C35 -169.63(14) . .
C43 P2 C37 C38 130.47(13) . .
C16 P2 C37 C38 -118.08(13) . .
Au2 P2 C37 C38 7.05(15) . .
C43 P2 C37 C42 -50.28(16) . .
C16 P2 C37 C42 61.17(16) . .
Au2 P2 C37 C42 -173.69(12) . .
C42 C37 C38 C39 -1.4(3) . .
P2 C37 C38 C39 177.91(14) . .
C37 C38 C39 C40 -1.2(3) . .
C38 C39 C40 C41 2.1(3) . .
C39 C40 C41 C42 -0.5(3) . .
C40 C41 C42 C37 -2.1(3) . .
C38 C37 C42 C41 3.0(3) . .
P2 C37 C42 C41 -176.21(15) . .
C37 P2 C43 C48 87.20(15) . .
C16 P2 C43 C48 -23.75(16) . .
Au2 P2 C43 C48 -146.82(13) . .
C37 P2 C43 C44 -90.05(14) . .
C16 P2 C43 C44 159.01(13) . .
Au2 P2 C43 C44 35.94(14) . .
C48 C43 C44 C45 -0.1(3) . .
P2 C43 C44 C45 177.23(13) . .
C43 C44 C45 C46 0.3(3) . .
C44 C45 C46 C47 -0.3(3) . .
C45 C46 C47 C48 0.0(3) . .
C46 C47 C48 C43 0.3(3) . .
C44 C43 C48 C47 -0.2(3) . .
P2 C43 C48 C47 -177.38(14) . .
C1S C1S Cl1S Cl2S -4.7(7) 2_775 .
Cl1S C1S Cl1S Cl2S -4.7(7) 2_775 .
Cl2S C1S Cl1S C1S 4.7(7) . 2_775
Cl1S C1S Cl1S C1S -0.003(1) 2_775 2_775
C1S Cl1S Cl2S C1S -4.1(6) 2_775 .
C1S C1S Cl2S Cl1S 174.8(8) 2_775 .
Cl1S C1S Cl2S Cl1S 175.9(6) 2_775 .
