#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/82/4078283.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_4078283
loop_
_publ_author_name
'López-de-Luzuriaga, José M.'
'Monge, Miguel'
'Olmos, M. Elena'
'Pascual, David'
'Rodr\?íguez-Castillo, Mar\?ía'
_publ_section_title
;
 Very Short Metallophilic Interactions Induced by
 Three-Center--Two-Electron Perhalophenyl Ligands in Phosphorescent Au--Cu
 Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3720
_journal_paper_doi               10.1021/om300204x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C54.50 H25 Au3 Cu F20 N3'
_chemical_formula_sum            'C54.5 H25 Au3 Cu F20 N3'
_chemical_formula_weight         1756.21
_chemical_name_common            'MM78 (naranja) en C2/c (tol/hex)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-03-14T19:25:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9644(2)
_cell_length_b                   14.50410(10)
_cell_length_c                   26.9041(3)
_cell_measurement_reflns_used    78183
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      5.13
_cell_volume                     10562.83(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0352343
_diffrn_orient_matrix_UB_12      -0.0057712
_diffrn_orient_matrix_UB_13      -0.0027705
_diffrn_orient_matrix_UB_21      -0.005263
_diffrn_orient_matrix_UB_22      -0.0496151
_diffrn_orient_matrix_UB_23      -0.027274
_diffrn_orient_matrix_UB_31      0.009774
_diffrn_orient_matrix_UB_32      -0.0475205
_diffrn_orient_matrix_UB_33      0.0288127
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            83636
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    8.817
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.163
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12515
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+57.4560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                9811
_reflns_number_total             12515
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om300204x_si_001.cif
_cod_data_source_block           ele79
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10562.83(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C54.50 H25 Au3 Cu F20 N3'
_cod_database_code               4078283
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.256729(8) 0.611092(16) 0.184098(9) 0.02508(7) Uani 1 1 d .
Au2 Au 0.241947(8) 0.424728(16) 0.177962(8) 0.02453(7) Uani 1 1 d .
Au3 Au 0.270189(9) 0.764577(17) 0.259881(10) 0.03090(7) Uani 1 1 d .
Cu Cu 0.24646(3) 0.51877(6) 0.09287(3) 0.03348(18) Uani 1 1 d .
C1 C 0.2579(2) 0.7064(4) 0.1284(2) 0.0265(12) Uani 1 1 d U
C2 C 0.2997(2) 0.7332(4) 0.1192(3) 0.0327(13) Uani 1 1 d U
C3 C 0.2990(3) 0.7954(5) 0.0805(3) 0.0424(15) Uani 1 1 d U
C4 C 0.2543(3) 0.8332(5) 0.0489(3) 0.0441(16) Uani 1 1 d U
C5 C 0.2126(3) 0.8119(5) 0.0574(3) 0.0356(14) Uani 1 1 d U
C6 C 0.2147(2) 0.7498(4) 0.0964(2) 0.0284(12) Uani 1 1 d U
F1 F 0.34388(13) 0.6960(3) 0.14877(16) 0.0420(9) Uani 1 1 d U
F2 F 0.34142(17) 0.8178(4) 0.0732(2) 0.0657(13) Uani 1 1 d U
F3 F 0.2542(2) 0.8967(4) 0.0117(2) 0.0670(14) Uani 1 1 d U
F4 F 0.16963(16) 0.8508(3) 0.02704(17) 0.0576(12) Uani 1 1 d U
F5 F 0.17115(13) 0.7301(3) 0.10257(16) 0.0434(10) Uani 1 1 d U
C11 C 0.2500(2) 0.5162(4) 0.2442(2) 0.0286(12) Uani 1 1 d U
C12 C 0.2925(2) 0.5011(4) 0.2891(2) 0.0269(12) Uani 1 1 d U
C13 C 0.2932(2) 0.5013(4) 0.3405(2) 0.0316(13) Uani 1 1 d U
C14 C 0.2493(2) 0.5187(4) 0.3484(3) 0.0333(13) Uani 1 1 d U
C15 C 0.2067(2) 0.5358(4) 0.3068(3) 0.0331(13) Uani 1 1 d U
C16 C 0.2077(2) 0.5322(4) 0.2563(2) 0.0255(12) Uani 1 1 d U
F6 F 0.33661(12) 0.4858(3) 0.28325(15) 0.0404(9) Uani 1 1 d U
F7 F 0.33419(14) 0.4846(3) 0.38222(15) 0.0481(10) Uani 1 1 d U
F8 F 0.24980(16) 0.5196(3) 0.39883(15) 0.0447(10) Uani 1 1 d U
F9 F 0.16523(15) 0.5547(3) 0.31532(16) 0.0459(10) Uani 1 1 d U
F10 F 0.16454(13) 0.5444(3) 0.21632(15) 0.0396(9) Uani 1 1 d U
C21 C 0.2338(2) 0.3316(4) 0.1187(2) 0.0272(12) Uani 1 1 d U
C22 C 0.2725(2) 0.2825(4) 0.1125(2) 0.0288(12) Uani 1 1 d U
C23 C 0.2655(3) 0.2178(5) 0.0727(2) 0.0341(13) Uani 1 1 d U
C24 C 0.2186(3) 0.1996(5) 0.0376(3) 0.0361(14) Uani 1 1 d U
C25 C 0.1790(2) 0.2466(4) 0.0424(2) 0.0320(13) Uani 1 1 d U
C26 C 0.1871(2) 0.3098(4) 0.0824(2) 0.0270(12) Uani 1 1 d U
F11 F 0.31905(13) 0.2989(3) 0.14545(15) 0.0421(9) Uani 1 1 d U
F12 F 0.30427(15) 0.1739(3) 0.06725(17) 0.0503(11) Uani 1 1 d U
F13 F 0.21140(16) 0.1350(3) -0.00044(16) 0.0487(10) Uani 1 1 d U
F14 F 0.13321(15) 0.2282(3) 0.00820(17) 0.0506(11) Uani 1 1 d U
F15 F 0.14639(12) 0.3526(3) 0.08532(15) 0.0377(8) Uani 1 1 d U
C31 C 0.3438(2) 0.7694(4) 0.2839(3) 0.0317(13) Uani 1 1 d U
C32 C 0.3686(2) 0.8166(5) 0.2568(3) 0.0361(14) Uani 1 1 d U
C33 C 0.4196(2) 0.8244(5) 0.2738(3) 0.0407(15) Uani 1 1 d U
C34 C 0.4483(3) 0.7821(5) 0.3208(3) 0.0452(16) Uani 1 1 d U
C35 C 0.4256(3) 0.7321(5) 0.3485(3) 0.0410(15) Uani 1 1 d U
C36 C 0.3747(2) 0.7264(4) 0.3303(3) 0.0335(13) Uani 1 1 d U
F16 F 0.34291(15) 0.8611(3) 0.21135(16) 0.0456(10) Uani 1 1 d U
F17 F 0.44164(17) 0.8728(3) 0.2454(2) 0.0607(12) Uani 1 1 d U
F18 F 0.49772(15) 0.7896(4) 0.3376(2) 0.0670(14) Uani 1 1 d U
F19 F 0.45335(16) 0.6930(4) 0.39482(18) 0.0648(13) Uani 1 1 d U
F20 F 0.35505(15) 0.6759(3) 0.36022(16) 0.0452(10) Uani 1 1 d U
N1 N 0.1951(2) 0.7622(4) 0.2355(2) 0.0399(13) Uani 1 1 d U
C41 C 0.0216(2) 0.6736(5) 0.1853(3) 0.0365(14) Uani 1 1 d U
C42 C 0.0031(3) 0.5871(5) 0.1905(3) 0.0432(16) Uani 1 1 d U
H42 H 0.0248 0.5407 0.2083 0.052 Uiso 1 1 calc R
C43 C -0.0468(3) 0.5693(7) 0.1698(3) 0.055(2) Uani 1 1 d U
H43 H -0.0589 0.5114 0.1739 0.066 Uiso 1 1 calc R
C44 C -0.0789(3) 0.6381(7) 0.1428(3) 0.058(2) Uani 1 1 d U
H44 H -0.1127 0.6265 0.1289 0.069 Uiso 1 1 calc R
C45 C -0.0616(3) 0.7226(7) 0.1363(4) 0.064(2) Uani 1 1 d U
H45 H -0.0836 0.7682 0.1179 0.077 Uiso 1 1 calc R
C46 C -0.0112(3) 0.7415(6) 0.1570(3) 0.0507(19) Uani 1 1 d U
H46 H 0.0004 0.7992 0.1521 0.061 Uiso 1 1 calc R
C47 C 0.0753(2) 0.6873(5) 0.2071(3) 0.0370(14) Uani 1 1 d U
H47 H 0.094 0.6404 0.2285 0.044 Uiso 1 1 calc R
C48 C 0.1001(2) 0.7597(5) 0.1995(3) 0.0436(17) Uani 1 1 d U
H48 H 0.0827 0.8101 0.1804 0.052 Uiso 1 1 calc R
C49 C 0.1530(3) 0.7618(5) 0.2201(3) 0.0392(15) Uani 1 1 d U
N2 N 0.18181(19) 0.5294(4) 0.0421(2) 0.0356(13) Uani 1 1 d U
C51 C 0.0104(2) 0.4507(5) -0.0540(3) 0.0334(13) Uani 1 1 d U
C52 C -0.0124(3) 0.3683(5) -0.0498(3) 0.0403(15) Uani 1 1 d U
H52 H 0.0066 0.3199 -0.0304 0.048 Uiso 1 1 calc R
C53 C -0.0625(2) 0.3573(5) -0.0740(3) 0.0405(15) Uani 1 1 d U
H53 H -0.0772 0.3018 -0.0706 0.049 Uiso 1 1 calc R
C54 C -0.0915(2) 0.4287(5) -0.1036(3) 0.0395(15) Uani 1 1 d U
H54 H -0.1255 0.4214 -0.1198 0.047 Uiso 1 1 calc R
C55 C -0.0692(2) 0.5105(5) -0.1086(3) 0.0404(15) Uani 1 1 d U
H55 H -0.0882 0.5583 -0.1287 0.049 Uiso 1 1 calc R
C56 C -0.0185(2) 0.5221(5) -0.0837(3) 0.0381(15) Uani 1 1 d U
H56 H -0.0039 0.5778 -0.0868 0.046 Uiso 1 1 calc R
C57 C 0.0632(2) 0.4600(5) -0.0248(3) 0.0369(15) Uani 1 1 d U
H57 H 0.0784 0.4096 -0.0041 0.044 Uiso 1 1 calc R
C58 C 0.0925(2) 0.5307(5) -0.0237(3) 0.0423(16) Uani 1 1 d U
H58 H 0.0801 0.5807 -0.0462 0.051 Uiso 1 1 calc R
C59 C 0.1424(2) 0.5311(5) 0.0113(3) 0.0371(15) Uani 1 1 d U
N3 N 0.31209(19) 0.5076(4) 0.0947(2) 0.0339(12) Uani 1 1 d U
C61 C 0.4645(2) 0.4437(5) 0.0615(3) 0.0332(13) Uani 1 1 d U
C62 C 0.4708(2) 0.3957(5) 0.0202(3) 0.0373(15) Uani 1 1 d U
H62 H 0.4432 0.3751 -0.0077 0.045 Uiso 1 1 calc R
C63 C 0.5175(2) 0.3777(5) 0.0196(3) 0.0410(16) Uani 1 1 d U
H63 H 0.5214 0.3445 -0.0082 0.049 Uiso 1 1 calc R
C64 C 0.5582(2) 0.4097(5) 0.0609(3) 0.0432(16) Uani 1 1 d U
H64 H 0.5898 0.398 0.0608 0.052 Uiso 1 1 calc R
C65 C 0.5526(3) 0.4588(5) 0.1022(3) 0.0438(16) Uani 1 1 d U
H65 H 0.5803 0.4802 0.1297 0.053 Uiso 1 1 calc R
C66 C 0.5060(2) 0.4764(5) 0.1029(3) 0.0409(16) Uani 1 1 d U
H66 H 0.5023 0.5098 0.1308 0.049 Uiso 1 1 calc R
C67 C 0.4140(2) 0.4598(5) 0.0612(3) 0.0380(15) Uani 1 1 d U
H67 H 0.3882 0.4429 0.0304 0.046 Uiso 1 1 calc R
C68 C 0.4015(2) 0.4948(6) 0.0991(3) 0.0452(17) Uani 1 1 d U
H68 H 0.4263 0.5159 0.1296 0.054 Uiso 1 1 calc R
C69 C 0.3517(2) 0.5024(5) 0.0963(3) 0.0349(14) Uani 1 1 d U
C71 C 0.5171(3) 0.5284(9) 0.2524(7) 0.081(2) Uani 0.5 1 d PDU
C72 C 0.5 0.4376(7) 0.25 0.081(2) Uani 1 2 d SDU
H72 H 0.5224 0.3893 0.2559 0.097 Uiso 0.5 1 calc PR
C73 C 0.4511(3) 0.4178(8) 0.2392(6) 0.081(2) Uani 0.5 1 d PDU
H73 H 0.4404 0.3569 0.2361 0.097 Uiso 0.5 1 calc PR
C74 C 0.4175(3) 0.4895(9) 0.2329(8) 0.081(2) Uani 0.5 1 d PDU
H74 H 0.3843 0.4765 0.2253 0.097 Uiso 0.5 1 calc PR
C75 C 0.4337(5) 0.5814(8) 0.2379(9) 0.081(2) Uani 0.5 1 d PDU
H75 H 0.4116 0.6293 0.2351 0.097 Uiso 0.5 1 calc PR
C76 C 0.4838(5) 0.6006(7) 0.2473(9) 0.081(2) Uani 0.5 1 d PDU
H76 H 0.4947 0.6613 0.2502 0.097 Uiso 0.5 1 calc PR
C77 C 0.5688(4) 0.5486(12) 0.2587(9) 0.081(2) Uani 0.5 1 d PDU
H77A H 0.5848 0.4929 0.2541 0.121 Uiso 0.5 1 calc PR
H77B H 0.5859 0.573 0.2937 0.121 Uiso 0.5 1 calc PR
H77C H 0.5695 0.593 0.2326 0.121 Uiso 0.5 1 calc PR
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 0 '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'
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'
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
C1 Au1 C11 174.9(2) . . ?
C1 Au1 Cu 72.31(16) . . ?
C11 Au1 Cu 110.38(15) . . ?
C1 Au1 Au2 131.77(16) . . ?
C11 Au1 Au2 50.81(15) . . ?
Cu Au1 Au2 59.576(19) . . ?
C1 Au1 Au3 87.96(16) . . ?
C11 Au1 Au3 89.34(15) . . ?
Cu Au1 Au3 160.26(2) . . ?
Au2 Au1 Au3 140.151(11) . . ?
C21 Au2 C11 176.2(2) . . ?
C21 Au2 Cu 72.53(16) . . ?
C11 Au2 Cu 111.29(17) . . ?
C21 Au2 Au1 132.46(16) . . ?
C11 Au2 Au1 51.36(17) . . ?
Cu Au2 Au1 59.940(19) . . ?
C21 Au2 Au3 85.26(16) . 4_545 ?
C11 Au2 Au3 90.91(17) . 4_545 ?
Cu Au2 Au3 157.76(2) . 4_545 ?
Au1 Au2 Au3 142.274(11) . 4_545 ?
C31 Au3 N1 178.9(3) . . ?
C31 Au3 Au1 96.51(18) . . ?
N1 Au3 Au1 84.33(16) . . ?
C31 Au3 Au2 96.76(18) . 4 ?
N1 Au3 Au2 82.36(16) . 4 ?
Au1 Au3 Au2 166.246(11) . 4 ?
N2 Cu N3 138.9(2) . . ?
N2 Cu Au2 108.58(16) . . ?
N3 Cu Au2 106.61(17) . . ?
N2 Cu Au1 111.98(18) . . ?
N3 Cu Au1 103.48(17) . . ?
Au2 Cu Au1 60.484(18) . . ?
C2 C1 C6 114.6(6) . . ?
C2 C1 Au1 124.5(5) . . ?
C6 C1 Au1 120.9(4) . . ?
F1 C2 C3 117.6(6) . . ?
F1 C2 C1 119.3(6) . . ?
C3 C2 C1 123.1(6) . . ?
F2 C3 C2 120.0(7) . . ?
F2 C3 C4 121.0(6) . . ?
C2 C3 C4 119.0(6) . . ?
C5 C4 F3 121.0(7) . . ?
C5 C4 C3 120.3(6) . . ?
F3 C4 C3 118.6(6) . . ?
C4 C5 F4 119.6(6) . . ?
C4 C5 C6 119.1(6) . . ?
F4 C5 C6 121.3(6) . . ?
F5 C6 C5 116.3(6) . . ?
F5 C6 C1 119.9(5) . . ?
C5 C6 C1 123.9(6) . . ?
C16 C11 C12 113.5(5) . . ?
C16 C11 Au2 116.6(4) . . ?
C12 C11 Au2 114.7(4) . . ?
C16 C11 Au1 112.7(4) . . ?
C12 C11 Au1 117.0(4) . . ?
Au2 C11 Au1 77.8(2) . . ?
F6 C12 C13 116.1(5) . . ?
F6 C12 C11 119.8(5) . . ?
C13 C12 C11 124.1(6) . . ?
F7 C13 C12 122.3(6) . . ?
F7 C13 C14 119.8(6) . . ?
C12 C13 C14 118.0(6) . . ?
F8 C14 C15 120.5(6) . . ?
F8 C14 C13 118.2(6) . . ?
C15 C14 C13 121.4(6) . . ?
F9 C15 C14 120.4(6) . . ?
F9 C15 C16 121.2(6) . . ?
C14 C15 C16 118.4(6) . . ?
F10 C16 C15 116.7(5) . . ?
F10 C16 C11 118.7(5) . . ?
C15 C16 C11 124.7(5) . . ?
C22 C21 C26 115.0(5) . . ?
C22 C21 Au2 124.1(4) . . ?
C26 C21 Au2 120.9(4) . . ?
F11 C22 C23 117.9(5) . . ?
F11 C22 C21 119.5(5) . . ?
C23 C22 C21 122.5(6) . . ?
F12 C23 C24 119.5(6) . . ?
F12 C23 C22 120.4(6) . . ?
C24 C23 C22 120.0(6) . . ?
F13 C24 C23 120.2(6) . . ?
F13 C24 C25 120.3(6) . . ?
C23 C24 C25 119.5(6) . . ?
F14 C25 C26 121.5(6) . . ?
F14 C25 C24 119.3(6) . . ?
C26 C25 C24 119.2(6) . . ?
F15 C26 C25 116.2(5) . . ?
F15 C26 C21 120.0(5) . . ?
C25 C26 C21 123.8(6) . . ?
C32 C31 C36 114.0(6) . . ?
C32 C31 Au3 123.0(5) . . ?
C36 C31 Au3 122.9(5) . . ?
F16 C32 C31 119.8(6) . . ?
F16 C32 C33 116.0(6) . . ?
C31 C32 C33 124.2(6) . . ?
F17 C33 C34 119.7(6) . . ?
F17 C33 C32 121.1(7) . . ?
C34 C33 C32 119.1(7) . . ?
F18 C34 C35 121.4(7) . . ?
F18 C34 C33 119.5(7) . . ?
C35 C34 C33 119.0(6) . . ?
F19 C35 C34 119.0(6) . . ?
F19 C35 C36 121.0(7) . . ?
C34 C35 C36 120.0(6) . . ?
F20 C36 C35 116.3(6) . . ?
F20 C36 C31 120.0(6) . . ?
C35 C36 C31 123.6(6) . . ?
C49 N1 Au3 177.6(6) . . ?
C42 C41 C46 118.8(7) . . ?
C42 C41 C47 118.2(6) . . ?
C46 C41 C47 122.9(7) . . ?
C43 C42 C41 121.0(7) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 119.3(8) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.7(7) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.5(8) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 119.6(8) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C48 C47 C41 126.8(6) . . ?
C48 C47 H47 116.6 . . ?
C41 C47 H47 116.6 . . ?
C47 C48 C49 121.2(7) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
N1 C49 C48 178.4(8) . . ?
C59 N2 Cu 176.6(6) . . ?
C52 C51 C56 118.7(6) . . ?
C52 C51 C57 118.3(6) . . ?
C56 C51 C57 122.9(6) . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 119.1(6) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 120.5(7) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.3(6) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C58 C57 C51 128.7(6) . . ?
C58 C57 H57 115.7 . . ?
C51 C57 H57 115.7 . . ?
C57 C58 C59 120.8(7) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
N2 C59 C58 175.5(7) . . ?
C69 N3 Cu 178.7(6) . . ?
C62 C61 C66 119.3(6) . . ?
C62 C61 C67 119.4(6) . . ?
C66 C61 C67 121.4(6) . . ?
C61 C62 C63 121.1(6) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 119.0(7) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C65 C64 C63 120.6(6) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 120.3(7) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 119.7(7) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C68 C67 C61 127.5(6) . . ?
C68 C67 H67 116.2 . . ?
C61 C67 H67 116.2 . . ?
C67 C68 C69 123.3(7) . . ?
C67 C68 H68 118.3 . . ?
C69 C68 H68 118.3 . . ?
N3 C69 C68 178.9(8) . . ?
C76 C71 C72 118.6(5) . . ?
C76 C71 C77 120.0(7) . . ?
C72 C71 C77 121.4(7) . . ?
C73 C72 C71 121.9(5) . . ?
C73 C72 H72 119 . . ?
C71 C72 H72 119 . . ?
C72 C73 C74 119.6(5) . . ?
C72 C73 C77 94.8(7) . 2_655 ?
C74 C73 C77 25.1(7) . 2_655 ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C77 C73 H73 144.9 2_655 . ?
C73 C74 C75 120.2(5) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 119.5(5) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 120.1(5) . . ?
C71 C76 H76 120 . . ?
C75 C76 H76 120 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
data for complex 2 in the paper:
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.048(6) .
Au1 C11 2.183(6) .
Au1 Cu 2.7177(8) .
Au1 Au2 2.7325(3) .
Au1 Au3 2.9494(3) .
Au2 C21 2.037(6) .
Au2 C11 2.166(6) .
Au2 Cu 2.7077(8) .
Au2 Au3 2.9553(3) 4_545
Au3 C31 1.997(6) .
Au3 N1 2.035(6) .
Au3 Au2 2.9553(3) 4
Cu N2 1.891(5) .
Cu N3 1.891(5) .
C1 C2 1.376(9) .
C1 C6 1.391(8) .
C2 F1 1.356(7) .
C2 C3 1.372(10) .
C3 F2 1.353(8) .
C3 C4 1.385(10) .
C4 C5 1.341(10) .
C4 F3 1.358(7) .
C5 F4 1.346(7) .
C5 C6 1.368(9) .
C6 F5 1.360(7) .
C11 C16 1.395(8) .
C11 C12 1.403(8) .
C12 F6 1.360(7) .
C12 C13 1.376(9) .
C13 F7 1.334(7) .
C13 C14 1.384(9) .
C14 F8 1.352(7) .
C14 C15 1.360(9) .
C15 F9 1.329(7) .
C15 C16 1.370(9) .
C16 F10 1.340(7) .
C21 C22 1.390(8) .
C21 C26 1.393(8) .
C22 F11 1.344(7) .
C22 C23 1.382(9) .
C23 F12 1.345(7) .
C23 C24 1.376(9) .
C24 F13 1.348(7) .
C24 C25 1.377(9) .
C25 F14 1.345(7) .
C25 C26 1.369(8) .
C26 F15 1.360(7) .
C31 C32 1.373(9) .
C31 C36 1.399(9) .
C32 F16 1.348(8) .
C32 C33 1.389(9) .
C33 F17 1.352(8) .
C33 C34 1.384(11) .
C34 F18 1.343(8) .
C34 C35 1.366(11) .
C35 F19 1.345(8) .
C35 C36 1.379(9) .
C36 F20 1.355(7) .
N1 C49 1.141(8) .
C41 C42 1.389(10) .
C41 C46 1.392(10) .
C41 C47 1.468(9) .
C42 C43 1.378(11) .
C42 H42 0.93 .
C43 C44 1.381(12) .
C43 H43 0.93 .
C44 C45 1.358(13) .
C44 H44 0.93 .
C45 C46 1.391(11) .
C45 H45 0.93 .
C46 H46 0.93 .
C47 C48 1.328(10) .
C47 H47 0.93 .
C48 C49 1.433(9) .
C48 H48 0.93 .
N2 C59 1.147(8) .
C51 C52 1.389(10) .
C51 C56 1.390(9) .
C51 C57 1.456(8) .
C52 C53 1.373(9) .
C52 H52 0.93 .
C53 C54 1.390(10) .
C53 H53 0.93 .
C54 C55 1.381(10) .
C54 H54 0.93 .
C55 C56 1.390(9) .
C55 H55 0.93 .
C56 H56 0.93 .
C57 C58 1.324(10) .
C57 H57 0.93 .
C58 C59 1.418(9) .
C58 H58 0.93 .
N3 C69 1.136(8) .
C61 C62 1.378(9) .
C61 C66 1.400(9) .
C61 C67 1.477(9) .
C62 C63 1.385(9) .
C62 H62 0.93 .
C63 C64 1.382(10) .
C63 H63 0.93 .
C64 C65 1.378(10) .
C64 H64 0.93 .
C65 C66 1.379(10) .
C65 H65 0.93 .
C66 H66 0.93 .
C67 C68 1.300(10) .
C67 H67 0.93 .
C68 C69 1.420(9) .
C68 H68 0.93 .
C71 C76 1.398(8) .
C71 C72 1.401(7) .
C71 C77 1.475(7) .
C72 C73 1.371(8) .
C72 H72 0.93 .
C73 C74 1.391(8) .
C73 C77 1.989(17) 2_655
C73 H73 0.93 .
C74 C75 1.404(8) .
C74 H74 0.93 .
C75 C76 1.408(8) .
C75 H75 0.93 .
C76 H76 0.93 .
C77 H77A 0.96 .
C77 H77B 0.96 .
C77 H77C 0.96 .
