#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305775.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_4305775
loop_
_publ_author_name
'Hai-Bing Xu'
'Li-Yi Zhang'
'Jun Ni'
'Hsiu-Yi Chao'
'Zhong-Ning Chen'
_publ_section_title
;
Conformation Changes and Luminescent Properties of Au-Ln (Ln = Nd, Eu, Er,
Yb) Arrays with 5-Ethynyl-2,2'-Bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10744
_journal_page_last               10752
_journal_paper_doi               10.1021/ic800733x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H42 Au2 Cl4 N4 O0 P2'
_chemical_formula_weight         1320.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.144(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5112(11)
_cell_length_b                   14.4610(8)
_cell_length_c                   22.8777(16)
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7121
_cell_measurement_theta_min      3.0817
_cell_volume                     5319.4(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31988
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    5.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3132
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.4800
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0742P)²+15.8999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                7817
_reflns_number_total             9041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800733x_si_001_1.cif
_cod_data_source_block           compound_l
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.13955(2) -0.31246(2) 0.802881(13) 0.04876(12) Uani 1 1 d D . .
Au2 Au 0.11588(2) -0.52084(2) 0.779744(13) 0.04934(12) Uani 1 1 d D . .
P1 P 0.04007(13) -0.31089(12) 0.85719(8) 0.0420(4) Uani 1 1 d . . .
P2 P 0.04679(14) -0.52222(13) 0.68178(9) 0.0456(5) Uani 1 1 d . . .
C1 C 0.2246(5) -0.2956(6) 0.7531(4) 0.059(2) Uani 1 1 d D . .
C2 C 0.2723(6) -0.2805(8) 0.7237(4) 0.072(3) Uani 1 1 d D . .
C3 C 0.1686(5) -0.5331(5) 0.8680(3) 0.055(2) Uani 1 1 d D . .
C4 C 0.1884(6) -0.5446(6) 0.9199(3) 0.062(2) Uani 1 1 d D . .
C11 C 0.4466(7) -0.2540(12) 0.6189(5) 0.094(4) Uani 1 1 d . . .
N1 N 0.4030(8) -0.1776(9) 0.6274(5) 0.112(4) Uani 1 1 d . . .
C13 C 0.3460(7) -0.1860(9) 0.6619(6) 0.090(4) Uani 1 1 d . . .
H13A H 0.3149 -0.1346 0.6676 0.108 Uiso 1 1 calc R . .
C14 C 0.3334(6) -0.2684(8) 0.6884(4) 0.071(3) Uani 1 1 d . . .
C15 C 0.3822(8) -0.3392(9) 0.6779(6) 0.095(4) Uani 1 1 d . . .
H15A H 0.3771 -0.3953 0.6966 0.114 Uiso 1 1 calc R . .
C16 C 0.4354(7) -0.3352(9) 0.6439(6) 0.090(4) Uani 1 1 d . . .
H16A H 0.4649 -0.3874 0.6372 0.108 Uiso 1 1 calc R . .
C21 C 0.5092(8) -0.2457(11) 0.5802(6) 0.101(4) Uani 1 1 d . . .
N2 N 0.5464(12) -0.3208(13) 0.5700(9) 0.173(7) Uiso 1 1 d . . .
C23 C 0.6092(15) -0.3131(19) 0.5294(11) 0.181(6) Uiso 1 1 d . . .
H23A H 0.6362 -0.3614 0.5149 0.218 Uiso 1 1 calc R . .
C24 C 0.6162(15) -0.229(2) 0.5202(11) 0.181(6) Uiso 1 1 d . . .
H24A H 0.6632 -0.2208 0.5049 0.218 Uiso 1 1 calc R . .
C25 C 0.5841(16) -0.153(2) 0.5238(11) 0.193(9) Uiso 1 1 d . . .
H25A H 0.5949 -0.0980 0.5060 0.232 Uiso 1 1 calc R . .
C26 C 0.5247(13) -0.1680(15) 0.5626(9) 0.149(7) Uiso 1 1 d . . .
H26A H 0.4979 -0.1169 0.5742 0.179 Uiso 1 1 calc R . .
C31 C 0.2521(6) -0.6207(7) 1.1005(4) 0.063(2) Uani 1 1 d . . .
N3 N 0.1941(6) -0.6726(7) 1.0621(4) 0.080(3) Uani 1 1 d . . .
C33 C 0.1738(6) -0.6436(8) 1.0044(4) 0.073(3) Uani 1 1 d . . .
H33A H 0.1343 -0.6774 0.9773 0.088 Uiso 1 1 calc R . .
C34 C 0.2079(6) -0.5677(6) 0.9833(4) 0.058(2) Uani 1 1 d . . .
C35 C 0.2649(7) -0.5180(7) 1.0260(5) 0.075(3) Uani 1 1 d . . .
H35A H 0.2887 -0.4649 1.0143 0.090 Uiso 1 1 calc R . .
C36 C 0.2862(7) -0.5446(7) 1.0833(4) 0.069(3) Uani 1 1 d . . .
H36A H 0.3246 -0.5104 1.1110 0.082 Uiso 1 1 calc R . .
C41 C 0.2759(6) -0.6547(8) 1.1642(4) 0.073(3) Uani 1 1 d . . .
N4 N 0.3290(9) -0.6010(9) 1.2036(5) 0.121(4) Uani 1 1 d . . .
C43 C 0.3515(12) -0.6363(14) 1.2633(6) 0.131(6) Uani 1 1 d . . .
H43A H 0.3904 -0.6039 1.2918 0.157 Uiso 1 1 calc R . .
C44 C 0.3198(11) -0.7122(15) 1.2798(7) 0.127(6) Uani 1 1 d . . .
H44A H 0.3334 -0.7319 1.3196 0.153 Uiso 1 1 calc R . .
C45 C 0.2671(9) -0.7606(15) 1.2378(7) 0.137(7) Uani 1 1 d . . .
H45A H 0.2447 -0.8151 1.2489 0.164 Uiso 1 1 calc R . .
C46 C 0.2455(7) -0.7337(10) 1.1806(5) 0.092(4) Uani 1 1 d . . .
H46A H 0.2095 -0.7696 1.1524 0.110 Uiso 1 1 calc R . .
C101 C -0.0177(5) -0.6249(5) 0.6637(3) 0.0468(18) Uani 1 1 d . . .
H10M H -0.0563 -0.6273 0.6899 0.056 Uiso 1 1 calc R . .
H10N H -0.0502 -0.6195 0.6228 0.056 Uiso 1 1 calc R . .
C102 C 0.0317(5) -0.7160(5) 0.6698(3) 0.0438(17) Uani 1 1 d . . .
H10W H 0.0593 -0.7262 0.7115 0.053 Uiso 1 1 calc R . .
H10X H 0.0739 -0.7128 0.6464 0.053 Uiso 1 1 calc R . .
C111 C -0.0259(5) -0.4116(5) 0.8553(3) 0.0436(17) Uani 1 1 d . . .
C112 C -0.0198(6) -0.4685(6) 0.9040(4) 0.061(2) Uani 1 1 d . . .
H11B H 0.0175 -0.4539 0.9398 0.073 Uiso 1 1 calc R . .
C113 C -0.0680(7) -0.5472(6) 0.9009(5) 0.074(3) Uani 1 1 d . . .
H11C H -0.0642 -0.5843 0.9346 0.089 Uiso 1 1 calc R . .
C114 C -0.1203(7) -0.5698(7) 0.8488(5) 0.076(3) Uani 1 1 d . . .
H11D H -0.1510 -0.6243 0.8460 0.092 Uiso 1 1 calc R . .
C115 C -0.1289(7) -0.5116(7) 0.7985(5) 0.075(3) Uani 1 1 d . . .
H11E H -0.1666 -0.5260 0.7629 0.090 Uiso 1 1 calc R . .
C116 C -0.0810(6) -0.4333(6) 0.8027(4) 0.058(2) Uani 1 1 d . . .
H11F H -0.0860 -0.3947 0.7696 0.069 Uiso 1 1 calc R . .
C121 C 0.0813(5) -0.2835(5) 0.9356(3) 0.0466(18) Uani 1 1 d . . .
C122 C 0.1641(7) -0.2882(8) 0.9593(4) 0.075(3) Uani 1 1 d . . .
H10B H 0.1991 -0.3099 0.9357 0.090 Uiso 1 1 calc R . .
C123 C 0.1984(8) -0.2609(10) 1.0186(5) 0.095(4) Uani 1 1 d . . .
H10C H 0.2554 -0.2654 1.0345 0.114 Uiso 1 1 calc R . .
C124 C 0.1467(8) -0.2276(8) 1.0527(4) 0.079(3) Uani 1 1 d . . .
H10D H 0.1689 -0.2069 1.0916 0.095 Uiso 1 1 calc R . .
C125 C 0.0628(9) -0.2245(7) 1.0302(4) 0.079(3) Uani 1 1 d . . .
H10E H 0.0280 -0.2035 1.0541 0.095 Uiso 1 1 calc R . .
C126 C 0.0292(7) -0.2531(6) 0.9713(4) 0.063(2) Uani 1 1 d . . .
H10F H -0.0280 -0.2517 0.9562 0.075 Uiso 1 1 calc R . .
C201 C 0.1105(6) -0.5241(5) 0.6277(4) 0.055(2) Uani 1 1 d . . .
C202 C 0.0762(7) -0.5421(8) 0.5673(4) 0.075(3) Uani 1 1 d . . .
H20A H 0.0189 -0.5490 0.5543 0.090 Uiso 1 1 calc R . .
C203 C 0.1256(9) -0.5498(9) 0.5265(5) 0.092(4) Uani 1 1 d . . .
H20B H 0.1013 -0.5626 0.4865 0.110 Uiso 1 1 calc R . .
C204 C 0.2093(11) -0.5388(10) 0.5437(7) 0.106(5) Uani 1 1 d . . .
H20C H 0.2429 -0.5451 0.5164 0.128 Uiso 1 1 calc R . .
C205 C 0.2427(10) -0.5181(13) 0.6025(9) 0.133(6) Uani 1 1 d . . .
H20D H 0.2997 -0.5084 0.6146 0.160 Uiso 1 1 calc R . .
C206 C 0.1941(7) -0.5110(9) 0.6455(6) 0.090(4) Uani 1 1 d . . .
H20E H 0.2187 -0.4975 0.6853 0.108 Uiso 1 1 calc R . .
C211 C -0.0268(6) -0.4276(5) 0.6609(3) 0.0466(19) Uani 1 1 d . . .
C212 C -0.1107(6) -0.4400(6) 0.6432(4) 0.061(2) Uani 1 1 d . . .
H21A H -0.1314 -0.4999 0.6375 0.073 Uiso 1 1 calc R . .
C213 C -0.1658(7) -0.3673(7) 0.6334(5) 0.071(3) Uani 1 1 d . . .
H21B H -0.2228 -0.3780 0.6226 0.085 Uiso 1 1 calc R . .
C214 C -0.1351(8) -0.2778(7) 0.6398(4) 0.074(3) Uani 1 1 d . . .
H21C H -0.1714 -0.2277 0.6334 0.088 Uiso 1 1 calc R . .
C215 C -0.0525(8) -0.2638(6) 0.6555(4) 0.066(3) Uani 1 1 d . . .
H21D H -0.0326 -0.2034 0.6593 0.079 Uiso 1 1 calc R . .
C216 C 0.0046(4) -0.3368(4) 0.6662(2) 0.054(2) Uani 1 1 d . . .
H21E H 0.0616 -0.3257 0.6765 0.065 Uiso 1 1 calc R . .
C01 C 0.3798(4) -0.0998(4) 0.3484(2) 0.40(3) Uiso 1 1 d RD . .
Cl1 Cl 0.3909(4) -0.1041(4) 0.4238(2) 0.342(6) Uiso 1 1 d RD A .
Cl2 Cl 0.4727(4) -0.0705(4) 0.3331(2) 0.192(11) Uiso 0.328(18) 1 d PRD A 1
Cl2' Cl 0.4042(4) 0.0050(4) 0.3243(2) 0.362(13) Uiso 0.672(18) 1 d PRD A 2
C02 C 0.5222(4) -0.3144(4) 0.2998(2) 0.133(11) Uiso 0.50 1 d PRD . .
Cl3 Cl 0.5629(4) -0.3160(4) 0.3750(2) 0.203(12) Uiso 0.305(14) 1 d PRD B 1
Cl3' Cl 0.5179(4) -0.2245(4) 0.3466(2) 0.24(2) Uiso 0.195(14) 1 d PRD B 2
Cl4 Cl 0.5217(4) -0.4242(4) 0.2739(2) 0.33(2) Uiso 0.305(14) 1 d PRD B 1
Cl4' Cl 0.5318(4) -0.4129(4) 0.3415(2) 0.26(3) Uiso 0.195(14) 1 d PRD B 2
C03 C 0.3202(4) -0.3435(4) 0.3939(2) 0.176(16) Uiso 0.50 1 d PRD . .
Cl5 Cl 0.3464(4) -0.3914(4) 0.4636(2) 0.329(11) Uiso 0.50 1 d PRD . .
Cl6 Cl 0.3143(4) -0.4327(4) 0.3451(2) 0.286(9) Uiso 0.50 1 d PRD . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
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 P1 172.3(3) . . ?
C1 Au1 Au2 95.7(3) . . ?
P1 Au1 Au2 91.41(5) . . ?
C3 Au2 P2 173.0(2) . . ?
C3 Au2 Au1 84.5(2) . . ?
P2 Au2 Au1 101.21(5) . . ?
C121 P1 C111 106.7(3) . . ?
C121 P1 C102 103.8(4) . 2_556 ?
C111 P1 C102 104.8(4) . 2_556 ?
C121 P1 Au1 112.8(3) . . ?
C111 P1 Au1 118.9(2) . . ?
C102 P1 Au1 108.5(2) 2_556 . ?
C201 P2 C101 103.6(4) . . ?
C201 P2 C211 106.9(4) . . ?
C101 P2 C211 103.4(4) . . ?
C201 P2 Au2 116.0(3) . . ?
C101 P2 Au2 111.6(3) . . ?
C211 P2 Au2 114.1(2) . . ?
C2 C1 Au1 176.0(9) . . ?
C1 C2 C14 176.0(12) . . ?
C4 C3 Au2 170.5(8) . . ?
C3 C4 C34 174.0(10) . . ?
C16 C11 N1 121.5(10) . . ?
C16 C11 C21 120.0(13) . . ?
N1 C11 C21 118.5(14) . . ?
C11 N1 C13 118.0(11) . . ?
N1 C13 C14 121.8(12) . . ?
N1 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 114.8(10) . . ?
C15 C14 C2 121.8(11) . . ?
C13 C14 C2 123.3(10) . . ?
C16 C15 C14 125.5(12) . . ?
C16 C15 H15A 117.3 . . ?
C14 C15 H15A 117.3 . . ?
C15 C16 C11 118.3(12) . . ?
C15 C16 H16A 120.8 . . ?
C11 C16 H16A 120.8 . . ?
C26 C21 N2 124.1(18) . . ?
C26 C21 C11 118.7(17) . . ?
N2 C21 C11 117.1(16) . . ?
C21 N2 C23 117.3(18) . . ?
C24 C23 N2 106(2) . . ?
C24 C23 H23A 127.1 . . ?
N2 C23 H23A 127.1 . . ?
C25 C24 C23 144(3) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C24 C25 C26 105(3) . . ?
C24 C25 H25A 127.4 . . ?
C26 C25 H25A 127.4 . . ?
C21 C26 C25 123(2) . . ?
C21 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C36 C31 N3 123.0(9) . . ?
C36 C31 C41 121.3(9) . . ?
N3 C31 C41 115.7(9) . . ?
C33 N3 C31 116.0(9) . . ?
N3 C33 C34 124.2(10) . . ?
N3 C33 H33A 117.9 . . ?
C34 C33 H33A 117.9 . . ?
C33 C34 C35 115.6(8) . . ?
C33 C34 C4 121.3(8) . . ?
C35 C34 C4 123.0(9) . . ?
C36 C35 C34 121.8(10) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C31 119.4(9) . . ?
C35 C36 H36A 120.3 . . ?
C31 C36 H36A 120.3 . . ?
C46 C41 N4 122.2(10) . . ?
C46 C41 C31 121.3(10) . . ?
N4 C41 C31 116.5(11) . . ?
C41 N4 C43 115.0(14) . . ?
C44 C43 N4 122.8(16) . . ?
C44 C43 H43A 118.6 . . ?
N4 C43 H43A 118.6 . . ?
C43 C44 C45 118.0(15) . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C46 C45 C44 122.5(17) . . ?
C46 C45 H45A 118.8 . . ?
C44 C45 H45A 118.8 . . ?
C45 C46 C41 119.5(14) . . ?
C45 C46 H46A 120.3 . . ?
C41 C46 H46A 120.3 . . ?
C102 C101 P2 114.0(6) . . ?
C102 C101 H10M 108.8 . . ?
P2 C101 H10M 108.8 . . ?
C102 C101 H10N 108.8 . . ?
P2 C101 H10N 108.8 . . ?
H10M C101 H10N 107.6 . . ?
C101 C102 P1 108.8(5) . 2_546 ?
C101 C102 H10W 109.9 . . ?
P1 C102 H10W 109.9 2_546 . ?
C101 C102 H10X 109.9 . . ?
P1 C102 H10X 109.9 2_546 . ?
H10W C102 H10X 108.3 . . ?
C116 C111 C112 119.2(7) . . ?
C116 C111 P1 118.7(6) . . ?
C112 C111 P1 122.0(7) . . ?
C111 C112 C113 121.1(9) . . ?
C111 C112 H11B 119.4 . . ?
C113 C112 H11B 119.4 . . ?
C114 C113 C112 119.6(10) . . ?
C114 C113 H11C 120.2 . . ?
C112 C113 H11C 120.2 . . ?
C113 C114 C115 120.3(9) . . ?
C113 C114 H11D 119.9 . . ?
C115 C114 H11D 119.9 . . ?
C116 C115 C114 119.2(10) . . ?
C116 C115 H11E 120.4 . . ?
C114 C115 H11E 120.4 . . ?
C111 C116 C115 120.5(9) . . ?
C111 C116 H11F 119.7 . . ?
C115 C116 H11F 119.7 . . ?
C122 C121 C126 119.1(8) . . ?
C122 C121 P1 120.3(7) . . ?
C126 C121 P1 120.6(7) . . ?
C121 C122 C123 121.5(11) . . ?
C121 C122 H10B 119.3 . . ?
C123 C122 H10B 119.3 . . ?
C124 C123 C122 118.9(11) . . ?
C124 C123 H10C 120.5 . . ?
C122 C123 H10C 120.5 . . ?
C125 C124 C123 120.5(9) . . ?
C125 C124 H10D 119.8 . . ?
C123 C124 H10D 119.7 . . ?
C124 C125 C126 120.1(10) . . ?
C124 C125 H10E 120.0 . . ?
C126 C125 H10E 120.0 . . ?
C121 C126 C125 119.9(10) . . ?
C121 C126 H10F 120.0 . . ?
C125 C126 H10F 120.0 . . ?
C206 C201 C202 118.6(9) . . ?
C206 C201 P2 120.3(8) . . ?
C202 C201 P2 121.1(8) . . ?
C203 C202 C201 121.2(11) . . ?
C203 C202 H20A 119.4 . . ?
C201 C202 H20A 119.4 . . ?
C204 C203 C202 120.9(12) . . ?
C204 C203 H20B 119.5 . . ?
C202 C203 H20B 119.5 . . ?
C203 C204 C205 117.9(11) . . ?
C203 C204 H20C 121.0 . . ?
C205 C204 H20C 121.0 . . ?
C204 C205 C206 122.6(14) . . ?
C204 C205 H20D 118.7 . . ?
C206 C205 H20D 118.7 . . ?
C201 C206 C205 118.7(12) . . ?
C201 C206 H20E 120.6 . . ?
C205 C206 H20E 120.6 . . ?
C212 C211 C216 118.5(7) . . ?
C212 C211 P2 123.5(6) . . ?
C216 C211 P2 117.9(6) . . ?
C211 C212 C213 122.6(9) . . ?
C211 C212 H21A 118.7 . . ?
C213 C212 H21A 118.7 . . ?
C212 C213 C214 118.9(10) . . ?
C212 C213 H21B 120.5 . . ?
C214 C213 H21B 120.5 . . ?
C215 C214 C213 119.5(10) . . ?
C215 C214 H21C 120.2 . . ?
C213 C214 H21C 120.2 . . ?
C214 C215 C216 122.4(9) . . ?
C214 C215 H21D 118.8 . . ?
C216 C215 H21D 118.8 . . ?
C215 C216 C211 117.9(7) . . ?
C215 C216 H21E 121.0 . . ?
C211 C216 H21E 121.0 . . ?
Cl2' C01 Cl1 112.7 . . ?
Cl2' C01 Cl2 54.4 . . ?
Cl1 C01 Cl2 108.9 . . ?
Cl4 C02 Cl3' 160.3 . . ?
Cl4 C02 Cl3 108.1 . . ?
Cl3' C02 Cl3 55.6 . . ?
Cl4 C02 Cl4' 53.4 . . ?
Cl3' C02 Cl4' 107.4 . . ?
Cl3 C02 Cl4' 57.0 . . ?
Cl6 C03 Cl5 105.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.014(6) . ?
Au1 P1 2.2739(19) . ?
Au1 Au2 3.0692(5) . ?
Au2 C3 2.017(6) . ?
Au2 P2 2.272(2) . ?
P1 C121 1.812(8) . ?
P1 C111 1.813(7) . ?
P1 C102 1.827(8) 2_556 ?
P2 C201 1.797(8) . ?
P2 C101 1.819(8) . ?
P2 C211 1.820(8) . ?
C1 C2 1.167(9) . ?
C2 C14 1.439(11) . ?
C3 C4 1.170(9) . ?
C4 C34 1.451(11) . ?
C11 C16 1.338(18) . ?
C11 N1 1.356(17) . ?
C11 C21 1.510(16) . ?
N1 C13 1.364(14) . ?
C13 C14 1.374(15) . ?
C13 H13A 0.9300 . ?
C14 C15 1.357(16) . ?
C15 C16 1.300(15) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C26 1.24(2) . ?
C21 N2 1.29(2) . ?
N2 C23 1.54(3) . ?
C23 C24 1.24(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.24(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.48(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C36 1.336(14) . ?
C31 N3 1.368(13) . ?
C31 C41 1.504(13) . ?
N3 C33 1.353(12) . ?
C33 C34 1.371(14) . ?
C33 H33A 0.9300 . ?
C34 C35 1.392(14) . ?
C35 C36 1.333(14) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.336(16) . ?
C41 N4 1.350(15) . ?
N4 C43 1.427(18) . ?
C43 C44 1.31(2) . ?
C43 H43A 0.9300 . ?
C44 C45 1.34(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.334(16) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C101 C102 1.540(10) . ?
C101 H10M 0.9700 . ?
C101 H10N 0.9700 . ?
C102 P1 1.827(8) 2_546 ?
C102 H10W 0.9700 . ?
C102 H10X 0.9700 . ?
C111 C116 1.370(12) . ?
C111 C112 1.371(11) . ?
C112 C113 1.381(13) . ?
C112 H11B 0.9300 . ?
C113 C114 1.344(16) . ?
C113 H11C 0.9300 . ?
C114 C115 1.406(15) . ?
C114 H11D 0.9300 . ?
C115 C116 1.371(13) . ?
C115 H11E 0.9300 . ?
C116 H11F 0.9300 . ?
C121 C122 1.353(13) . ?
C121 C126 1.386(12) . ?
C122 C123 1.403(14) . ?
C122 H10B 0.9300 . ?
C123 C124 1.369(16) . ?
C123 H10C 0.9300 . ?
C124 C125 1.364(16) . ?
C124 H10D 0.9300 . ?
C125 C126 1.398(13) . ?
C125 H10E 0.9300 . ?
C126 H10F 0.9300 . ?
C201 C206 1.361(14) . ?
C201 C202 1.392(14) . ?
C202 C203 1.378(14) . ?
C202 H20A 0.9300 . ?
C203 C204 1.357(19) . ?
C203 H20B 0.9300 . ?
C204 C205 1.37(2) . ?
C204 H20C 0.9300 . ?
C205 C206 1.406(16) . ?
C205 H20D 0.9300 . ?
C206 H20E 0.9300 . ?
C211 C212 1.363(13) . ?
C211 C216 1.407(9) . ?
C212 C213 1.375(13) . ?
C212 H21A 0.9300 . ?
C213 C214 1.386(15) . ?
C213 H21B 0.9300 . ?
C214 C215 1.345(15) . ?
C214 H21C 0.9300 . ?
C215 C216 1.400(11) . ?
C215 H21D 0.9300 . ?
C216 H21E 0.9300 . ?
C01 Cl2' 1.6919 . ?
C01 Cl1 1.6958 . ?
C01 Cl2 1.7011 . ?
C02 Cl4 1.6951 . ?
C02 Cl3' 1.6962 . ?
C02 Cl3 1.6980 . ?
C02 Cl4' 1.7021 . ?
C03 Cl6 1.6942 . ?
C03 Cl5 1.7004 . ?
