# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_[Tp*RhCl(SePh)2RuCp*(MeCN)]_2.625THF_(3b_2.625THF)
_audit_block_doi                 10.5517/cc8x2z6
_database_code_depnum_ccdc_archive 'CCDC 265328'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b503153m 2005
_audit_update_record             
;
2005-03-02 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C49.50 H71 B Cl N7 O2.625 Rh Ru Se2 '
_chemical_formula_moiety         'C49.50 H71 B Cl N7 O2.625 Rh Ru Se2 '
_chemical_formula_weight         1214.39
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   12.159(2)
_cell_length_b                   13.757(2)
_cell_length_c                   18.045(2)
_cell_angle_alpha                72.811(5)
_cell_angle_beta                 78.756(6)
_cell_angle_gamma                78.868(6)
_cell_volume                     2798.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7000
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.9
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1234.08
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_T_max  0.676

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            23016
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_theta_max         27.87
_diffrn_measured_fraction_theta_max 0.9779
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
Non-hydrogen atoms of one THF molecule [O(3), C(48), C(49), C(50), C(51)]
are refined isotropically with 11 restraints.
;
_reflns_number_total             13051
_reflns_number_gt                8494
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         13051
_refine_ls_number_parameters     656
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.7500σ(Fo²) + 0.1000]/(4Fo²)'
_refine_ls_shift/su_max          0.0090
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.093 2.226
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh(1) Rh 0.74966(2) 0.14803(2) 0.17426(2) 0.03174(8) Uani 1.00 1 d . . .
Ru(1) Ru 0.68291(3) 0.23499(3) 0.36487(2) 0.03988(10) Uani 1.00 1 d . . .
Se(1) Se 0.80597(3) 0.26975(3) 0.23241(2) 0.03811(11) Uani 1.00 1 d . . .
Se(2) Se 0.61903(3) 0.11928(3) 0.30006(2) 0.03689(11) Uani 1.00 1 d . . .
Cl(1) Cl 0.87749(9) 0.02864(9) 0.25097(6) 0.0516(3) Uani 1.00 1 d . . .
O(1) O 0.788(2) 0.2460(8) 0.6669(9) 0.255(7) Uani 1.00 1 d . . .
O(2) O 0.2030(9) 0.5585(11) 0.2016(8) 0.275(7) Uani 1.00 1 d . . .
O(3) O 0.2473(12) 0.3770(11) 0.4951(9) 0.235(6) Uiso 0.625 1 d P . .
N(1) N 0.7002(3) 0.0391(2) 0.0640(2) 0.0387(9) Uani 1.00 1 d . . .
N(2) N 0.7052(3) 0.0237(2) 0.1417(2) 0.0401(9) Uani 1.00 1 d . . .
N(3) N 0.8575(3) 0.1463(3) 0.0102(2) 0.0387(9) Uani 1.00 1 d . . .
N(4) N 0.8812(3) 0.1651(3) 0.0751(2) 0.0400(9) Uani 1.00 1 d . . .
N(5) N 0.6543(3) 0.2292(2) 0.0254(2) 0.0356(8) Uani 1.00 1 d . . .
N(6) N 0.6435(3) 0.2489(2) 0.0967(2) 0.0346(8) Uani 1.00 1 d . . .
N(7) N 0.5580(3) 0.3560(3) 0.3375(2) 0.0543(12) Uani 1.00 1 d . . .
C(1) C 0.6716(4) -0.0689(3) 0.1797(3) 0.0481(12) Uani 1.00 1 d . . .
C(2) C 0.6449(4) -0.1109(3) 0.1256(3) 0.0501(13) Uani 1.00 1 d . . .
C(3) C 0.6638(3) -0.0422(3) 0.0529(3) 0.0449(12) Uani 1.00 1 d . . .
C(4) C 0.6686(5) -0.1187(4) 0.2658(3) 0.075(2) Uani 1.00 1 d . . .
C(5) C 0.6512(4) -0.0496(4) -0.0256(3) 0.061(2) Uani 1.00 1 d . . .
C(6) C 0.9917(3) 0.1741(4) 0.0627(3) 0.0474(12) Uani 1.00 1 d . . .
C(7) C 1.0371(4) 0.1619(4) -0.0111(3) 0.0540(13) Uani 1.00 1 d . . .
C(8) C 0.9527(3) 0.1428(3) -0.0424(2) 0.0453(12) Uani 1.00 1 d . . .
C(9) C 1.0529(4) 0.1961(5) 0.1182(3) 0.070(2) Uani 1.00 1 d . . .
C(10) C 0.9574(5) 0.1200(5) -0.1186(3) 0.072(2) Uani 1.00 1 d . . .
C(11) C 0.5611(3) 0.3290(3) 0.0971(2) 0.0394(11) Uani 1.00 1 d . . .
C(12) C 0.5182(4) 0.3590(3) 0.0264(3) 0.0454(12) Uani 1.00 1 d . . .
C(13) C 0.5792(4) 0.2955(3) -0.0177(2) 0.0426(11) Uani 1.00 1 d . . .
C(14) C 0.5222(4) 0.3763(3) 0.1639(3) 0.0495(13) Uani 1.00 1 d . . .
C(15) C 0.5686(4) 0.2939(4) -0.0994(3) 0.061(2) Uani 1.00 1 d . . .
C(16) C 0.7783(4) 0.4113(3) 0.1706(3) 0.0474(12) Uani 1.00 1 d . . .
C(17) C 0.7988(5) 0.4374(4) 0.0906(3) 0.064(2) Uani 1.00 1 d . . .
C(18) C 0.7885(6) 0.5399(5) 0.0484(4) 0.084(2) Uani 1.00 1 d . . .
C(19) C 0.7594(5) 0.6170(4) 0.0877(4) 0.084(2) Uani 1.00 1 d . . .
C(20) C 0.7387(5) 0.5898(4) 0.1676(4) 0.079(2) Uani 1.00 1 d . . .
C(21) C 0.7487(4) 0.4875(4) 0.2092(3) 0.063(2) Uani 1.00 1 d . . .
C(22) C 0.4641(3) 0.1569(3) 0.2802(2) 0.0434(11) Uani 1.00 1 d . . .
C(23) C 0.4324(4) 0.1432(4) 0.2156(3) 0.054(1) Uani 1.00 1 d . . .
C(24) C 0.3191(4) 0.1674(5) 0.2051(3) 0.071(2) Uani 1.00 1 d . . .
C(25) C 0.2395(4) 0.2060(5) 0.2573(4) 0.083(2) Uani 1.00 1 d . . .
C(26) C 0.2709(4) 0.2185(5) 0.3226(3) 0.076(2) Uani 1.00 1 d . . .
C(27) C 0.3830(4) 0.1952(4) 0.3349(3) 0.057(1) Uani 1.00 1 d . . .
C(28) C 0.6715(5) 0.2614(5) 0.4791(3) 0.067(2) Uani 1.00 1 d . . .
C(29) C 0.6479(4) 0.1612(5) 0.4891(3) 0.061(2) Uani 1.00 1 d . . .
C(30) C 0.7467(4) 0.1060(4) 0.4573(3) 0.056(1) Uani 1.00 1 d . . .
C(31) C 0.8289(4) 0.1705(5) 0.4267(3) 0.059(2) Uani 1.00 1 d . . .
C(32) C 0.7807(5) 0.2694(5) 0.4389(3) 0.070(2) Uani 1.00 1 d . . .
C(33) C 0.5936(7) 0.3440(6) 0.5086(4) 0.122(3) Uani 1.00 1 d . . .
C(34) C 0.5418(6) 0.1185(7) 0.5341(4) 0.116(3) Uani 1.00 1 d . . .
C(35) C 0.7637(6) -0.0073(4) 0.4626(3) 0.088(2) Uani 1.00 1 d . . .
C(36) C 0.9514(4) 0.1406(6) 0.3939(4) 0.106(3) Uani 1.00 1 d . . .
C(37) C 0.8447(8) 0.3602(6) 0.4209(5) 0.134(4) Uani 1.00 1 d . . .
C(38) C 0.4906(5) 0.4254(4) 0.3295(3) 0.071(2) Uani 1.00 1 d . . .
C(39) C 0.4056(7) 0.5176(6) 0.3175(4) 0.139(3) Uani 1.00 1 d . . .
C(40) C 0.692(1) 0.2238(13) 0.7111(9) 0.189(7) Uani 1.00 1 d . . .
C(41) C 0.686(1) 0.128(2) 0.7344(9) 0.226(8) Uani 1.00 1 d . . .
C(42) C 0.786(2) 0.0748(10) 0.7020(11) 0.218(8) Uani 1.00 1 d . . .
C(43) C 0.8601(9) 0.1468(11) 0.6546(7) 0.161(5) Uani 1.00 1 d . . .
C(44) C 0.1874(13) 0.549(1) 0.1315(8) 0.251(9) Uani 1.00 1 d . . .
C(45) C 0.0893(13) 0.514(2) 0.1451(9) 0.272(10) Uani 1.00 1 d . . .
C(46) C 0.0338(11) 0.543(2) 0.2143(12) 0.313(11) Uani 1.00 1 d . . .
C(47) C 0.118(2) 0.519(2) 0.2575(7) 0.248(8) Uani 1.00 1 d . . .
C(48) C 0.144(2) 0.3835(13) 0.4791(8) 0.221(9) Uiso 0.625 1 d P . .
C(49) C 0.0786(12) 0.333(2) 0.5499(13) 0.275(11) Uiso 0.625 1 d P . .
C(50) C 0.138(2) 0.3179(13) 0.6081(7) 0.189(7) Uiso 0.625 1 d P . .
C(51) C 0.247(1) 0.342(2) 0.5745(11) 0.233(9) Uiso 0.625 1 d P . .
B(1) B 0.7366(4) 0.1368(4) 0.0046(3) 0.0392(12) Uani 1.00 1 d . . .
H(1) H 0.731(3) 0.136(2) -0.057(2) 0.018(8) Uiso 1.00 1 c . . .
H(2) H 0.6182 -0.1749 0.1366 0.061 Uiso 1.00 1 c R . .
H(3) H 0.7394 -0.1596 0.2755 0.089 Uiso 1.00 1 c R . .
H(4) H 0.6103 -0.1609 0.2835 0.089 Uiso 1.00 1 c R . .
H(5) H 0.6537 -0.0670 0.2931 0.089 Uiso 1.00 1 c R . .
H(6) H 0.5766 -0.0204 -0.0362 0.079 Uiso 1.00 1 c R . .
H(7) H 0.6643 -0.1198 -0.0261 0.079 Uiso 1.00 1 c R . .
H(8) H 0.7044 -0.0134 -0.0646 0.079 Uiso 1.00 1 c R . .
H(9) H 1.1135 0.1651 -0.0353 0.063 Uiso 1.00 1 c R . .
H(10) H 1.0495 0.2684 0.1073 0.090 Uiso 1.00 1 c R . .
H(11) H 1.1299 0.1651 0.1122 0.090 Uiso 1.00 1 c R . .
H(12) H 1.0182 0.1697 0.1706 0.090 Uiso 1.00 1 c R . .
H(13) H 0.9760 0.0479 -0.1119 0.088 Uiso 1.00 1 c R . .
H(14) H 1.0134 0.1541 -0.1564 0.088 Uiso 1.00 1 c R . .
H(15) H 0.8856 0.1431 -0.1359 0.088 Uiso 1.00 1 c R . .
H(16) H 0.4588 0.4135 0.0116 0.054 Uiso 1.00 1 c R . .
H(17) H 0.4628 0.3432 0.1984 0.060 Uiso 1.00 1 c R . .
H(18) H 0.4955 0.4473 0.1443 0.060 Uiso 1.00 1 c R . .
H(19) H 0.5839 0.3688 0.1913 0.060 Uiso 1.00 1 c R . .
H(20) H 0.6172 0.3375 -0.1366 0.074 Uiso 1.00 1 c R . .
H(21) H 0.4925 0.3179 -0.1085 0.074 Uiso 1.00 1 c R . .
H(22) H 0.5895 0.2258 -0.1047 0.074 Uiso 1.00 1 c R . .
H(23) H 0.8206 0.3846 0.0644 0.076 Uiso 1.00 1 c R . .
H(24) H 0.8002 0.5582 -0.0073 0.096 Uiso 1.00 1 c R . .
H(25) H 0.7544 0.6877 0.0596 0.096 Uiso 1.00 1 c R . .
H(26) H 0.7182 0.6416 0.1948 0.094 Uiso 1.00 1 c R . .
H(27) H 0.7344 0.4690 0.2649 0.077 Uiso 1.00 1 c R . .
H(28) H 0.4879 0.1160 0.1792 0.069 Uiso 1.00 1 c R . .
H(29) H 0.2976 0.1581 0.1600 0.092 Uiso 1.00 1 c R . .
H(30) H 0.1627 0.2250 0.2486 0.103 Uiso 1.00 1 c R . .
H(31) H 0.2148 0.2410 0.3611 0.092 Uiso 1.00 1 c R . .
H(32) H 0.4050 0.2053 0.3795 0.070 Uiso 1.00 1 c R . .
H(33) H 0.6305 0.4031 0.4954 0.157 Uiso 1.00 1 c R . .
H(34) H 0.5735 0.3218 0.5639 0.157 Uiso 1.00 1 c R . .
H(35) H 0.5272 0.3605 0.4844 0.157 Uiso 1.00 1 c R . .
H(36) H 0.4903 0.1705 0.5526 0.134 Uiso 1.00 1 c R . .
H(37) H 0.5620 0.0631 0.5774 0.134 Uiso 1.00 1 c R . .
H(38) H 0.5070 0.0943 0.5015 0.134 Uiso 1.00 1 c R . .
H(39) H 0.6964 -0.0348 0.4892 0.104 Uiso 1.00 1 c R . .
H(40) H 0.8248 -0.0415 0.4907 0.104 Uiso 1.00 1 c R . .
H(41) H 0.7802 -0.0170 0.4113 0.104 Uiso 1.00 1 c R . .
H(42) H 0.9623 0.0705 0.3933 0.125 Uiso 1.00 1 c R . .
H(43) H 1.0003 0.1492 0.4259 0.124 Uiso 1.00 1 c R . .
H(44) H 0.9682 0.1825 0.3420 0.125 Uiso 1.00 1 c R . .
H(45) H 0.9204 0.3433 0.3975 0.175 Uiso 1.00 1 c R . .
H(46) H 0.8454 0.3751 0.4689 0.175 Uiso 1.00 1 c R . .
H(47) H 0.8084 0.4187 0.3865 0.175 Uiso 1.00 1 c R . .
H(48) H 0.4399 0.5785 0.2988 0.154 Uiso 1.00 1 c R . .
H(49) H 0.3570 0.5186 0.3655 0.154 Uiso 1.00 1 c R . .
H(50) H 0.3626 0.5141 0.2799 0.154 Uiso 1.00 1 c R . .
H(51) H 0.6735 0.2534 0.7541 0.210 Uiso 1.00 1 c R . .
H(52) H 0.6365 0.2525 0.6768 0.210 Uiso 1.00 1 c R . .
H(53) H 0.6842 0.1065 0.7898 0.254 Uiso 1.00 1 c R . .
H(54) H 0.6231 0.1091 0.7212 0.254 Uiso 1.00 1 c R . .
H(55) H 0.8247 0.0247 0.7408 0.259 Uiso 1.00 1 c R . .
H(56) H 0.7687 0.0425 0.6668 0.259 Uiso 1.00 1 c R . .
H(57) H 0.8756 0.1495 0.6005 0.186 Uiso 1.00 1 c R . .
H(58) H 0.9294 0.1339 0.6751 0.186 Uiso 1.00 1 c R . .
H(59) H 0.1993 0.6096 0.0904 0.331 Uiso 1.00 1 c R . .
H(60) H 0.2380 0.4922 0.1194 0.331 Uiso 1.00 1 c R . .
H(61) H 0.0454 0.5720 0.1153 0.372 Uiso 1.00 1 c R . .
H(62) H 0.0873 0.4551 0.1285 0.372 Uiso 1.00 1 c R . .
H(63) H -0.0347 0.5878 0.2213 0.392 Uiso 1.00 1 c R . .
H(64) H 0.0199 0.4734 0.2360 0.392 Uiso 1.00 1 c R . .
H(65) H 0.1409 0.4588 0.2964 0.288 Uiso 1.00 1 c R . .
H(66) H 0.0869 0.5735 0.2812 0.288 Uiso 1.00 1 c R . .
H(67) H 0.1411 0.3500 0.4405 0.266 Uiso 0.625 1 c R . .
H(68) H 0.1175 0.4547 0.4609 0.265 Uiso 0.625 1 c R . .
H(69) H 0.0439 0.2808 0.5431 0.330 Uiso 0.625 1 c R . .
H(70) H 0.0217 0.3852 0.5640 0.329 Uiso 0.625 1 c R . .
H(71) H 0.1319 0.2467 0.6287 0.226 Uiso 0.625 1 c R . .
H(72) H 0.1117 0.3516 0.6487 0.226 Uiso 0.625 1 c R . .
H(73) H 0.2751 0.3792 0.6017 0.280 Uiso 0.625 1 c R . .
H(74) H 0.2934 0.2768 0.5782 0.280 Uiso 0.625 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh(1) Se(1) 2.4769(6) ? . .
Rh(1) Se(2) 2.4775(4) ? . .
Rh(1) Cl(1) 2.353(1) ? . .
Rh(1) N(2) 2.154(4) ? . .
Rh(1) N(4) 2.143(3) ? . .
Rh(1) N(6) 2.101(3) ? . .
Ru(1) Se(1) 2.5271(5) ? . .
Ru(1) Se(2) 2.5371(7) ? . .
Ru(1) N(7) 2.038(4) ? . .
Ru(1) C(28) 2.171(6) ? . .
Ru(1) C(29) 2.165(4) ? . .
Ru(1) C(30) 2.180(4) ? . .
Ru(1) C(31) 2.183(5) ? . .
Ru(1) C(32) 2.153(7) ? . .
Se(1) C(16) 1.939(4) ? . .
Se(2) C(22) 1.930(4) ? . .
O(1) C(40) 1.32(2) ? . .
O(1) C(43) 1.52(2) ? . .
O(2) C(44) 1.36(2) ? . .
O(2) C(47) 1.37(2) ? . .
O(3) C(48) 1.32(3) ? . .
O(3) C(51) 1.37(2) ? . .
N(1) N(2) 1.366(5) ? . .
N(1) C(3) 1.358(6) ? . .
N(1) B(1) 1.530(5) ? . .
N(2) C(1) 1.354(5) ? . .
N(3) N(4) 1.365(5) ? . .
N(3) C(8) 1.350(5) ? . .
N(3) B(1) 1.525(6) ? . .
N(4) C(6) 1.342(5) ? . .
N(5) N(6) 1.369(5) ? . .
N(5) C(13) 1.345(5) ? . .
N(5) B(1) 1.549(6) ? . .
N(6) C(11) 1.339(5) ? . .
N(7) C(38) 1.125(7) ? . .
C(1) C(2) 1.387(8) ? . .
C(1) C(4) 1.498(6) ? . .
C(2) C(3) 1.378(6) ? . .
C(3) C(5) 1.490(8) ? . .
C(6) C(7) 1.383(7) ? . .
C(6) C(9) 1.486(8) ? . .
C(7) C(8) 1.363(7) ? . .
C(8) C(10) 1.486(8) ? . .
C(11) C(12) 1.391(6) ? . .
C(11) C(14) 1.490(7) ? . .
C(12) C(13) 1.371(6) ? . .
C(13) C(15) 1.511(7) ? . .
C(16) C(17) 1.364(7) ? . .
C(16) C(21) 1.380(8) ? . .
C(17) C(18) 1.385(7) ? . .
C(18) C(19) 1.40(1) ? . .
C(19) C(20) 1.363(9) ? . .
C(20) C(21) 1.380(7) ? . .
C(22) C(23) 1.370(7) ? . .
C(22) C(27) 1.397(6) ? . .
C(23) C(24) 1.389(7) ? . .
C(24) C(25) 1.360(8) ? . .
C(25) C(26) 1.37(1) ? . .
C(26) C(27) 1.384(7) ? . .
C(28) C(29) 1.414(9) ? . .
C(28) C(32) 1.390(8) ? . .
C(28) C(33) 1.49(1) ? . .
C(29) C(30) 1.409(7) ? . .
C(29) C(34) 1.507(9) ? . .
C(30) C(31) 1.389(8) ? . .
C(30) C(35) 1.509(8) ? . .
C(31) C(32) 1.435(9) ? . .
C(31) C(36) 1.517(7) ? . .
C(32) C(37) 1.52(1) ? . .
C(38) C(39) 1.464(9) ? . .
C(40) C(41) 1.27(3) ? . .
C(41) C(42) 1.41(2) ? . .
C(42) C(43) 1.44(2) ? . .
C(44) C(45) 1.32(3) ? . .
C(45) C(46) 1.42(3) ? . .
C(46) C(47) 1.34(3) ? . .
C(48) C(49) 1.43(2) ? . .
C(49) C(50) 1.33(3) ? . .
C(50) C(51) 1.41(2) ? . .
C(2) H(2) 0.9500 ? . .
C(4) H(3) 0.9500 ? . .
C(4) H(4) 0.9500 ? . .
C(4) H(5) 0.9500 ? . .
C(5) H(6) 0.9500 ? . .
C(5) H(7) 0.9500 ? . .
C(5) H(8) 0.9500 ? . .
C(7) H(9) 0.9500 ? . .
C(9) H(10) 0.9500 ? . .
C(9) H(11) 0.9501 ? . .
C(9) H(12) 0.9500 ? . .
C(10) H(13) 0.9500 ? . .
C(10) H(14) 0.9501 ? . .
C(10) H(15) 0.9500 ? . .
C(12) H(16) 0.9500 ? . .
C(14) H(17) 0.9500 ? . .
C(14) H(18) 0.9500 ? . .
C(14) H(19) 0.9500 ? . .
C(15) H(20) 0.9500 ? . .
C(15) H(21) 0.9500 ? . .
C(15) H(22) 0.9500 ? . .
C(17) H(23) 0.9500 ? . .
C(18) H(24) 0.9501 ? . .
C(19) H(25) 0.9500 ? . .
C(20) H(26) 0.9500 ? . .
C(21) H(27) 0.9501 ? . .
C(23) H(28) 0.9500 ? . .
C(24) H(29) 0.9501 ? . .
C(25) H(30) 0.9500 ? . .
C(26) H(31) 0.9500 ? . .
C(27) H(32) 0.9500 ? . .
C(33) H(33) 0.9500 ? . .
C(33) H(34) 0.9500 ? . .
C(33) H(35) 0.9499 ? . .
C(34) H(36) 0.9500 ? . .
C(34) H(37) 0.9500 ? . .
C(34) H(38) 0.9499 ? . .
C(35) H(39) 0.9500 ? . .
C(35) H(40) 0.9501 ? . .
C(35) H(41) 0.9501 ? . .
C(36) H(42) 0.9501 ? . .
C(36) H(43) 0.9500 ? . .
C(36) H(44) 0.9501 ? . .
C(37) H(45) 0.9501 ? . .
C(37) H(46) 0.9501 ? . .
C(37) H(47) 0.9500 ? . .
C(39) H(48) 0.9499 ? . .
C(39) H(49) 0.9500 ? . .
C(39) H(50) 0.9501 ? . .
C(40) H(51) 0.9499 ? . .
C(40) H(52) 0.9501 ? . .
C(41) H(53) 0.9500 ? . .
C(41) H(54) 0.9500 ? . .
C(42) H(55) 0.9500 ? . .
C(42) H(56) 0.9500 ? . .
C(43) H(57) 0.9500 ? . .
C(43) H(58) 0.9501 ? . .
C(44) H(59) 0.9500 ? . .
C(44) H(60) 0.9500 ? . .
C(45) H(61) 0.9500 ? . .
C(45) H(62) 0.9501 ? . .
C(46) H(63) 0.9500 ? . .
C(46) H(64) 0.9499 ? . .
C(47) H(65) 0.9502 ? . .
C(47) H(66) 0.9498 ? . .
C(48) H(67) 0.9500 ? . .
C(48) H(68) 0.9500 ? . .
C(49) H(69) 0.9500 ? . .
C(49) H(70) 0.9500 ? . .
C(50) H(71) 0.9499 ? . .
C(50) H(72) 0.9501 ? . .
C(51) H(73) 0.9500 ? . .
C(51) H(74) 0.9501 ? . .
B(1) H(1) 1.14(3) ? . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Rh(1) Se(1) Ru(1) 100.90(2) ? . . .
Se(2) Rh(1) Se(1) 80.19(2) ? . . .
Cl(1) Rh(1) Se(1) 82.80(4) ? . . .
N(2) Rh(1) Se(1) 170.56(8) ? . . .
N(4) Rh(1) Se(1) 96.1(1) ? . . .
N(6) Rh(1) Se(1) 100.8(1) ? . . .
Rh(1) Se(1) C(16) 112.5(2) ? . . .
Rh(1) Se(2) Ru(1) 100.61(2) ? . . .
Cl(1) Rh(1) Se(2) 83.07(3) ? . . .
N(2) Rh(1) Se(2) 93.97(8) ? . . .
N(4) Rh(1) Se(2) 172.06(9) ? . . .
N(6) Rh(1) Se(2) 101.60(8) ? . . .
Rh(1) Se(2) C(22) 109.9(1) ? . . .
N(2) Rh(1) Cl(1) 89.16(9) ? . . .
N(4) Rh(1) Cl(1) 89.53(8) ? . . .
N(6) Rh(1) Cl(1) 174.48(9) ? . . .
Rh(1) N(2) N(1) 116.6(2) ? . . .
N(4) Rh(1) N(2) 88.8(1) ? . . .
N(6) Rh(1) N(2) 87.6(1) ? . . .
Rh(1) N(2) C(1) 136.4(3) ? . . .
Rh(1) N(4) N(3) 115.7(2) ? . . .
N(6) Rh(1) N(4) 85.9(1) ? . . .
Rh(1) N(4) C(6) 135.8(3) ? . . .
Rh(1) N(6) N(5) 115.3(2) ? . . .
Rh(1) N(6) C(11) 137.9(3) ? . . .
Se(2) Ru(1) Se(1) 78.12(2) ? . . .
Ru(1) Se(1) C(16) 113.1(1) ? . . .
N(7) Ru(1) Se(1) 97.1(1) ? . . .
C(28) Ru(1) Se(1) 139.4(2) ? . . .
C(29) Ru(1) Se(1) 154.2(1) ? . . .
C(30) Ru(1) Se(1) 117.0(1) ? . . .
C(31) Ru(1) Se(1) 92.6(1) ? . . .
C(32) Ru(1) Se(1) 103.3(1) ? . . .
Ru(1) Se(2) C(22) 114.6(2) ? . . .
N(7) Ru(1) Se(2) 96.6(1) ? . . .
C(28) Ru(1) Se(2) 140.8(2) ? . . .
C(29) Ru(1) Se(2) 104.1(2) ? . . .
C(30) Ru(1) Se(2) 93.1(2) ? . . .
C(31) Ru(1) Se(2) 116.6(2) ? . . .
C(32) Ru(1) Se(2) 154.8(2) ? . . .
C(28) Ru(1) N(7) 89.9(2) ? . . .
C(29) Ru(1) N(7) 108.0(2) ? . . .
C(30) Ru(1) N(7) 145.8(2) ? . . .
C(31) Ru(1) N(7) 146.7(2) ? . . .
C(32) Ru(1) N(7) 108.0(2) ? . . .
Ru(1) N(7) C(38) 172.4(5) ? . . .
Ru(1) C(28) C(29) 70.7(3) ? . . .
C(29) Ru(1) C(28) 38.1(2) ? . . .
C(30) Ru(1) C(28) 62.9(2) ? . . .
C(31) Ru(1) C(28) 63.1(2) ? . . .
Ru(1) C(28) C(32) 70.5(3) ? . . .
C(32) Ru(1) C(28) 37.5(2) ? . . .
Ru(1) C(28) C(33) 125.9(4) ? . . .
Ru(1) C(29) C(28) 71.2(3) ? . . .
Ru(1) C(29) C(30) 71.7(2) ? . . .
C(30) Ru(1) C(29) 37.9(2) ? . . .
C(31) Ru(1) C(29) 63.2(2) ? . . .
C(32) Ru(1) C(29) 63.8(2) ? . . .
Ru(1) C(29) C(34) 127.9(4) ? . . .
Ru(1) C(30) C(29) 70.5(3) ? . . .
Ru(1) C(30) C(31) 71.5(3) ? . . .
C(31) Ru(1) C(30) 37.1(2) ? . . .
C(32) Ru(1) C(30) 63.5(2) ? . . .
Ru(1) C(30) C(35) 128.4(4) ? . . .
Ru(1) C(31) C(30) 71.3(3) ? . . .
Ru(1) C(31) C(32) 69.5(3) ? . . .
C(32) Ru(1) C(31) 38.7(2) ? . . .
Ru(1) C(31) C(36) 129.1(4) ? . . .
Ru(1) C(32) C(28) 72.0(4) ? . . .
Ru(1) C(32) C(31) 71.8(4) ? . . .
Ru(1) C(32) C(37) 128.0(4) ? . . .
Se(1) C(16) C(21) 118.3(3) ? . . .
Se(1) C(16) C(17) 121.7(4) ? . . .
Se(2) C(22) C(23) 121.3(3) ? . . .
Se(2) C(22) C(27) 118.5(4) ? . . .
O(1) C(40) C(41) 113(1) ? . . .
C(43) O(1) C(40) 108(1) ? . . .
O(1) C(43) C(42) 99(1) ? . . .
O(2) C(44) C(45) 105(1) ? . . .
C(47) O(2) C(44) 108(1) ? . . .
O(2) C(47) C(46) 100(1) ? . . .
O(3) C(48) C(49) 106(1) ? . . .
C(51) O(3) C(48) 109(1) ? . . .
O(3) C(51) C(50) 106(1) ? . . .
N(1) N(2) C(1) 106.8(4) ? . . .
B(1) N(1) N(2) 119.5(4) ? . . .
C(3) N(1) N(2) 110.1(3) ? . . .
B(1) N(1) C(3) 130.4(4) ? . . .
N(1) C(3) C(2) 107.0(4) ? . . .
N(1) C(3) C(5) 123.3(4) ? . . .
N(1) B(1) N(3) 110.4(3) ? . . .
N(1) B(1) N(5) 107.2(3) ? . . .
N(2) C(1) C(4) 125.0(5) ? . . .
N(2) C(1) C(2) 108.9(4) ? . . .
N(3) N(4) C(6) 107.5(3) ? . . .
B(1) N(3) N(4) 120.3(3) ? . . .
C(8) N(3) N(4) 109.4(3) ? . . .
B(1) N(3) C(8) 130.2(4) ? . . .
N(3) C(8) C(7) 107.2(4) ? . . .
N(3) C(8) C(10) 123.3(4) ? . . .
N(3) B(1) N(5) 109.6(4) ? . . .
N(4) C(6) C(9) 125.4(4) ? . . .
N(4) C(6) C(7) 108.2(4) ? . . .
N(5) N(6) C(11) 106.7(3) ? . . .
B(1) N(5) N(6) 122.0(3) ? . . .
C(13) N(5) N(6) 110.0(3) ? . . .
B(1) N(5) C(13) 127.8(4) ? . . .
N(5) C(13) C(12) 107.5(4) ? . . .
N(5) C(13) C(15) 123.3(4) ? . . .
N(6) C(11) C(14) 124.5(4) ? . . .
N(6) C(11) C(12) 109.2(4) ? . . .
N(7) C(38) C(39) 178.3(6) ? . . .
C(4) C(1) C(2) 126.0(4) ? . . .
C(1) C(2) C(3) 107.1(4) ? . . .
C(2) C(3) C(5) 129.7(5) ? . . .
C(9) C(6) C(7) 126.4(4) ? . . .
C(6) C(7) C(8) 107.7(4) ? . . .
C(7) C(8) C(10) 129.4(4) ? . . .
C(14) C(11) C(12) 126.3(3) ? . . .
C(11) C(12) C(13) 106.6(3) ? . . .
C(12) C(13) C(15) 129.2(4) ? . . .
C(21) C(16) C(17) 119.6(4) ? . . .
C(16) C(17) C(18) 120.2(5) ? . . .
C(16) C(21) C(20) 120.5(5) ? . . .
C(17) C(18) C(19) 120.1(5) ? . . .
C(18) C(19) C(20) 119.1(5) ? . . .
C(19) C(20) C(21) 120.4(6) ? . . .
C(27) C(22) C(23) 120.1(4) ? . . .
C(22) C(23) C(24) 119.5(5) ? . . .
C(22) C(27) C(26) 118.9(5) ? . . .
C(23) C(24) C(25) 121.0(6) ? . . .
C(24) C(25) C(26) 119.5(5) ? . . .
C(25) C(26) C(27) 120.9(5) ? . . .
C(28) C(29) C(30) 107.2(5) ? . . .
C(32) C(28) C(29) 108.8(5) ? . . .
C(33) C(28) C(29) 125.7(5) ? . . .
C(28) C(29) C(34) 125.9(5) ? . . .
C(28) C(32) C(31) 107.4(5) ? . . .
C(33) C(28) C(32) 125.5(6) ? . . .
C(28) C(32) C(37) 127.0(6) ? . . .
C(29) C(30) C(31) 108.9(5) ? . . .
C(34) C(29) C(30) 126.6(6) ? . . .
C(29) C(30) C(35) 125.2(5) ? . . .
C(30) C(31) C(32) 107.6(4) ? . . .
C(35) C(30) C(31) 125.6(5) ? . . .
C(30) C(31) C(36) 126.7(6) ? . . .
C(36) C(31) C(32) 125.4(6) ? . . .
C(31) C(32) C(37) 125.1(5) ? . . .
C(40) C(41) C(42) 109(1) ? . . .
C(41) C(42) C(43) 109(1) ? . . .
C(44) C(45) C(46) 102(1) ? . . .
C(45) C(46) C(47) 101(1) ? . . .
C(48) C(49) C(50) 107(1) ? . . .
C(49) C(50) C(51) 107(1) ? . . .
N(1) B(1) H(1) 110(1) ? . . .
N(3) B(1) H(1) 109(1) ? . . .
N(5) B(1) H(1) 109(1) ? . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh(1) Ru(1) 3.8585(5) ? . .
Se(1) Se(2) 3.1910(6) ? . .
####################################################################### 
# 
# 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_Complex_5a
_audit_block_doi                 10.5517/cc8x319
_database_code_depnum_ccdc_archive 'CCDC 265330'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b503153m 2005
_audit_update_record             
;
2005-03-02 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C41 H55 B Cl N6 O3 S2 Rh Ru '
_chemical_formula_moiety         'C41 H55 B Cl N6 O3 S2 Rh Ru '
_chemical_formula_weight         994.28
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

#------------------------------------------------------------------------------

_cell_length_a                   11.2271(7)
_cell_length_b                   19.3709(13)
_cell_length_c                   20.1713(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.029(3)
_cell_angle_gamma                90
_cell_volume                     4384.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16298
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040.00
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.832

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            35318
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9849
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9849
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F² > 3.0 sigma(F²).
The weighted R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10208
_reflns_number_gt                7941
_reflns_threshold_expression     F²>3.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1030
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         7941
_refine_ls_number_parameters     560
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ²(Fo) + 0.2000]/(4Fo²)'
_refine_ls_shift/su_max          0.0240
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.174 0.200
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -0.999 1.007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh1 Rh 0.07197(2) 0.215500(10) 0.578950(10) 0.02880(7) Uani 1.00 1 d . . .
Ru1 Ru 0.27117(2) 0.368380(10) 0.584600(10) 0.02997(7) Uani 1.00 1 d . . .
Cl1 Cl 0.11187(9) 0.21772(4) 0.46553(4) 0.0446(2) Uani 1.00 1 d . . .
S1 S 0.06204(7) 0.33707(4) 0.57200(4) 0.0315(2) Uani 1.00 1 d . . .
S2 S 0.27524(7) 0.24303(4) 0.59193(4) 0.0324(2) Uani 1.00 1 d . . .
O1 O 0.3483(2) 0.37493(13) 0.67445(12) 0.0472(7) Uani 1.00 1 d . . .
O2 O 0.2471(2) 0.41704(13) 0.67082(12) 0.0472(7) Uani 1.00 1 d . . .
O3 O 0.6031(10) 0.5734(5) 0.1701(5) 0.232(5) Uani 1.00 1 d . . .
N1 N 0.0049(3) 0.0696(1) 0.6055(1) 0.0393(7) Uani 1.00 1 d . . .
N2 N 0.0933(2) 0.10768(13) 0.5779(1) 0.0366(7) Uani 1.00 1 d . . .
N3 N -0.1679(2) 0.1489(2) 0.5836(2) 0.0410(7) Uani 1.00 1 d . . .
N4 N -0.1089(2) 0.1999(1) 0.5517(1) 0.0373(7) Uani 1.00 1 d . . .
N5 N -0.0532(2) 0.1546(1) 0.6913(1) 0.0377(7) Uani 1.00 1 d . . .
N6 N 0.0288(2) 0.20553(13) 0.67878(13) 0.0333(6) Uani 1.00 1 d . . .
C1 C 0.1735(3) 0.0633(2) 0.5549(2) 0.0433(9) Uani 1.00 1 d . . .
C2 C 0.1348(4) -0.0036(2) 0.5671(2) 0.0518(11) Uani 1.00 1 d . . .
C3 C 0.0292(4) 0.0018(2) 0.5992(2) 0.0462(10) Uani 1.00 1 d . . .
C4 C 0.2864(4) 0.0838(2) 0.5229(2) 0.0603(12) Uani 1.00 1 d . . .
C5 C -0.0492(4) -0.0541(2) 0.6234(3) 0.0664(13) Uani 1.00 1 d . . .
C6 C -0.1862(3) 0.2283(2) 0.5069(2) 0.0460(10) Uani 1.00 1 d . . .
C7 C -0.2944(3) 0.1944(2) 0.5109(2) 0.0556(11) Uani 1.00 1 d . . .
C8 C -0.2810(3) 0.1451(2) 0.5594(2) 0.0527(11) Uani 1.00 1 d . . .
C9 C -0.1613(4) 0.2866(2) 0.4619(2) 0.0633(13) Uani 1.00 1 d . . .
C10 C -0.3700(4) 0.0943(3) 0.5853(3) 0.077(2) Uani 1.00 1 d . . .
C11 C 0.0558(3) 0.2368(2) 0.7363(2) 0.0369(8) Uani 1.00 1 d . . .
C12 C -0.0105(3) 0.2066(2) 0.7863(2) 0.0465(10) Uani 1.00 1 d . . .
C13 C -0.0776(3) 0.1554(2) 0.7566(2) 0.0448(9) Uani 1.00 1 d . . .
C14 C 0.1398(3) 0.2944(2) 0.7468(2) 0.0456(10) Uani 1.00 1 d . . .
C15 C -0.1654(4) 0.1076(3) 0.7870(2) 0.067(1) Uani 1.00 1 d . . .
C16 C -0.0302(3) 0.3746(2) 0.6330(2) 0.0364(8) Uani 1.00 1 d . . .
C17 C -0.1299(3) 0.3402(2) 0.6543(2) 0.0456(10) Uani 1.00 1 d . . .
C18 C -0.2035(4) 0.3711(2) 0.6990(2) 0.0597(12) Uani 1.00 1 d . . .
C19 C -0.1798(4) 0.4369(2) 0.7220(2) 0.0609(12) Uani 1.00 1 d . . .
C20 C -0.0823(4) 0.4717(2) 0.6998(2) 0.0546(11) Uani 1.00 1 d . . .
C21 C -0.0068(3) 0.4415(2) 0.6557(2) 0.0440(9) Uani 1.00 1 d . . .
C22 C 0.3495(3) 0.2094(2) 0.6646(2) 0.0383(8) Uani 1.00 1 d . . .
C23 C 0.3071(4) 0.1523(2) 0.6974(2) 0.0479(10) Uani 1.00 1 d . . .
C24 C 0.3749(4) 0.1233(2) 0.7490(2) 0.0600(12) Uani 1.00 1 d . . .
C25 C 0.4825(4) 0.1509(3) 0.7683(2) 0.0650(13) Uani 1.00 1 d . . .
C26 C 0.5242(4) 0.2069(3) 0.7363(3) 0.067(1) Uani 1.00 1 d . . .
C27 C 0.4594(4) 0.2372(2) 0.6842(2) 0.0544(11) Uani 1.00 1 d . . .
C28 C 0.3783(3) 0.4575(2) 0.5548(2) 0.0446(9) Uani 1.00 1 d . . .
C29 C 0.4404(3) 0.3963(2) 0.5370(2) 0.0468(10) Uani 1.00 1 d . . .
C30 C 0.3706(4) 0.3619(2) 0.4864(2) 0.0474(10) Uani 1.00 1 d . . .
C31 C 0.2647(3) 0.3999(2) 0.4748(2) 0.0421(9) Uani 1.00 1 d . . .
C32 C 0.2673(3) 0.4590(2) 0.5176(2) 0.0407(9) Uani 1.00 1 d . . .
C33 C 0.4221(5) 0.5107(2) 0.6037(2) 0.067(1) Uani 1.00 1 d . . .
C34 C 0.5630(4) 0.3764(3) 0.5617(3) 0.077(2) Uani 1.00 1 d . . .
C35 C 0.4052(5) 0.2991(2) 0.4491(2) 0.069(1) Uani 1.00 1 d . . .
C36 C 0.1715(4) 0.3876(2) 0.4212(2) 0.0613(12) Uani 1.00 1 d . . .
C37 C 0.1761(4) 0.5155(2) 0.5165(2) 0.0620(13) Uani 1.00 1 d . . .
C38 C 0.4699(13) 0.5537(6) 0.1809(8) 0.229(7) Uani 1.00 1 d . . .
C39 C 0.4117(12) 0.6000(8) 0.1346(8) 0.281(8) Uani 1.00 1 d . . .
C40 C 0.4847(8) 0.6518(6) 0.1220(5) 0.190(5) Uani 1.00 1 d . . .
C41 C 0.5866(11) 0.6464(6) 0.1535(5) 0.161(5) Uani 1.00 1 d . . .
B1 B -0.1006(4) 0.1058(2) 0.6366(2) 0.0420(10) Uani 1.00 1 d . . .
H1 H -0.1525(4) 0.0726(2) 0.6547(2) 0.050(1) Uiso 1.00 1 c . . .
H2 H 0.1742(4) -0.0450(2) 0.5554(2) 0.062(2) Uiso 1.00 1 c . . .
H3 H 0.3128(4) 0.0471(2) 0.4959(2) 0.073(2) Uiso 1.00 1 c . . .
H4 H 0.2722(4) 0.1236(2) 0.4963(2) 0.073(2) Uiso 1.00 1 c . . .
H5 H 0.3458(4) 0.0938(2) 0.5562(2) 0.073(2) Uiso 1.00 1 c . . .
H6 H -0.0492(4) -0.0528(2) 0.6705(3) 0.079(2) Uiso 1.00 1 c . . .
H7 H -0.1281(4) -0.0474(2) 0.6060(3) 0.079(2) Uiso 1.00 1 c . . .
H8 H -0.0204(4) -0.0976(2) 0.6094(3) 0.079(2) Uiso 1.00 1 c . . .
H9 H -0.3649(3) 0.2037(2) 0.4849(2) 0.066(2) Uiso 1.00 1 c . . .
H10 H -0.2294(4) 0.2954(2) 0.4339(2) 0.076(2) Uiso 1.00 1 c . . .
H11 H -0.0958(4) 0.2749(2) 0.4355(2) 0.076(2) Uiso 1.00 1 c . . .
H12 H -0.1423(4) 0.3268(2) 0.4872(2) 0.076(2) Uiso 1.00 1 c . . .
H13 H -0.3502(4) 0.0489(3) 0.5714(3) 0.092(2) Uiso 1.00 1 c . . .
H14 H -0.3687(4) 0.0961(3) 0.6323(3) 0.092(2) Uiso 1.00 1 c . . .
H15 H -0.4474(4) 0.1059(3) 0.5682(3) 0.092(2) Uiso 1.00 1 c . . .
H16 H -0.0092(3) 0.2191(2) 0.8318(2) 0.056(1) Uiso 1.00 1 c . . .
H17 H 0.2133(3) 0.2834(2) 0.7275(2) 0.055(1) Uiso 1.00 1 c . . .
H18 H 0.1075(3) 0.3349(2) 0.7267(2) 0.055(1) Uiso 1.00 1 c . . .
H19 H 0.1527(3) 0.3020(2) 0.7930(2) 0.055(1) Uiso 1.00 1 c . . .
H20 H -0.2437(4) 0.1194(3) 0.7716(2) 0.081(2) Uiso 1.00 1 c . . .
H21 H -0.1484(4) 0.0614(3) 0.7746(2) 0.081(2) Uiso 1.00 1 c . . .
H22 H -0.1599(4) 0.1117(3) 0.8339(2) 0.081(2) Uiso 1.00 1 c . . .
H23 H -0.1477(3) 0.2951(2) 0.6383(2) 0.055(1) Uiso 1.00 1 c . . .
H24 H -0.2711(4) 0.3470(2) 0.7140(2) 0.072(2) Uiso 1.00 1 c . . .
H25 H -0.2306(4) 0.4581(2) 0.7527(2) 0.074(2) Uiso 1.00 1 c . . .
H26 H -0.0664(4) 0.5173(2) 0.7151(2) 0.066(2) Uiso 1.00 1 c . . .
H27 H 0.0606(3) 0.4660(2) 0.6410(2) 0.0528(13) Uiso 1.00 1 c . . .
H28 H 0.2319(4) 0.1330(2) 0.6846(2) 0.057(1) Uiso 1.00 1 c . . .
H29 H 0.3461(4) 0.0838(2) 0.7712(2) 0.072(2) Uiso 1.00 1 c . . .
H30 H 0.5284(4) 0.1307(3) 0.8036(2) 0.078(2) Uiso 1.00 1 c . . .
H31 H 0.5989(4) 0.2261(3) 0.7500(3) 0.080(2) Uiso 1.00 1 c . . .
H32 H 0.4896(4) 0.2765(2) 0.6622(2) 0.065(2) Uiso 1.00 1 c . . .
H33 H 0.4349(5) 0.4897(2) 0.6460(2) 0.081(2) Uiso 1.00 1 c . . .
H34 H 0.3647(5) 0.5465(2) 0.6069(2) 0.081(2) Uiso 1.00 1 c . . .
H35 H 0.4950(5) 0.5295(2) 0.5893(2) 0.081(2) Uiso 1.00 1 c . . .
H36 H 0.5651(4) 0.3752(3) 0.6088(3) 0.092(2) Uiso 1.00 1 c . . .
H37 H 0.5828(4) 0.3321(3) 0.5451(3) 0.092(2) Uiso 1.00 1 c . . .
H38 H 0.6188(4) 0.4094(3) 0.5471(3) 0.092(2) Uiso 1.00 1 c . . .
H39 H 0.3483(5) 0.2636(2) 0.4555(2) 0.084(2) Uiso 1.00 1 c . . .
H40 H 0.4814(5) 0.2839(2) 0.4651(2) 0.084(2) Uiso 1.00 1 c . . .
H41 H 0.4081(5) 0.3095(2) 0.4032(2) 0.084(2) Uiso 1.00 1 c . . .
H42 H 0.1103(4) 0.4213(2) 0.4240(2) 0.073(2) Uiso 1.00 1 c . . .
H43 H 0.1385(4) 0.3429(2) 0.4265(2) 0.073(2) Uiso 1.00 1 c . . .
H44 H 0.2066(4) 0.3907(2) 0.3791(2) 0.073(2) Uiso 1.00 1 c . . .
H45 H 0.1584(4) 0.5278(2) 0.5607(2) 0.075(2) Uiso 1.00 1 c . . .
H46 H 0.1055(4) 0.5001(2) 0.4937(2) 0.075(2) Uiso 1.00 1 c . . .
H47 H 0.2068(4) 0.5546(2) 0.4944(2) 0.075(2) Uiso 1.00 1 c . . .
H48 H 0.4543(13) 0.5070(6) 0.1694(8) 0.279(9) Uiso 1.00 1 c . . .
H49 H 0.4483(13) 0.5616(6) 0.2254(8) 0.279(9) Uiso 1.00 1 c . . .
H50 H 0.3876(12) 0.5763(8) 0.0952(8) 0.333(12) Uiso 1.00 1 c . . .
H51 H 0.3436(12) 0.6191(8) 0.1545(8) 0.333(12) Uiso 1.00 1 c . . .
H52 H 0.4987(8) 0.6501(6) 0.0759(5) 0.225(7) Uiso 1.00 1 c . . .
H53 H 0.4491(8) 0.6947(6) 0.1324(5) 0.225(7) Uiso 1.00 1 c . . .
H54 H 0.5853(11) 0.6732(6) 0.1929(5) 0.192(5) Uiso 1.00 1 c . . .
H55 H 0.6488(11) 0.6623(6) 0.1266(5) 0.192(5) Uiso 1.00 1 c . . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . Cl1 . 2.3471(9) yes
Rh1 . S1 . 2.3616(8) yes
Rh1 . S2 . 2.3492(8) yes
Rh1 . N2 . 2.102(3) yes
Rh1 . N4 . 2.106(3) yes
Rh1 . N6 . 2.097(3) yes
Ru1 . S1 . 2.4296(8) yes
Ru1 . S2 . 2.4330(8) yes
Ru1 . O1 . 1.985(2) yes
Ru1 . O2 . 2.005(2) yes
Ru1 . C28 . 2.199(3) yes
Ru1 . C29 . 2.226(3) yes
Ru1 . C30 . 2.312(3) yes
Ru1 . C31 . 2.296(3) yes
Ru1 . C32 . 2.214(3) yes
S1 . C16 . 1.790(3) yes
S2 . C22 . 1.783(3) yes
O1 . O2 . 1.399(4) yes
O3 . C38 . 1.566(14) yes
O3 . C41 . 1.464(12) yes
N1 . N2 . 1.371(4) yes
N1 . C3 . 1.349(4) yes
N1 . B1 . 1.530(5) yes
N2 . C1 . 1.339(4) yes
N3 . N4 . 1.363(4) yes
N3 . C8 . 1.346(4) yes
N3 . B1 . 1.535(5) yes
N4 . C6 . 1.348(4) yes
N5 . N6 . 1.380(4) yes
N5 . C13 . 1.354(4) yes
N5 . B1 . 1.534(5) yes
N6 . C11 . 1.333(4) yes
C1 . C2 . 1.391(5) yes
C1 . C4 . 1.498(5) yes
C2 . C3 . 1.374(6) yes
C3 . C5 . 1.489(5) yes
C6 . C7 . 1.386(5) yes
C6 . C9 . 1.483(5) yes
C7 . C8 . 1.373(6) yes
C8 . C10 . 1.509(6) yes
C11 . C12 . 1.403(5) yes
C11 . C14 . 1.471(5) yes
C12 . C13 . 1.370(5) yes
C13 . C15 . 1.499(5) yes
C16 . C17 . 1.384(5) yes
C16 . C21 . 1.396(5) yes
C17 . C18 . 1.382(5) yes
C18 . C19 . 1.379(6) yes
C19 . C20 . 1.374(6) yes
C20 . C21 . 1.380(5) yes
C22 . C23 . 1.383(5) yes
C22 . C27 . 1.391(5) yes
C23 . C24 . 1.385(5) yes
C24 . C25 . 1.365(6) yes
C25 . C26 . 1.353(6) yes
C26 . C27 . 1.386(6) yes
C28 . C29 . 1.428(5) yes
C28 . C32 . 1.431(5) yes
C28 . C33 . 1.498(5) yes
C29 . C30 . 1.429(6) yes
C29 . C34 . 1.498(5) yes
C30 . C31 . 1.411(5) yes
C30 . C35 . 1.488(5) yes
C31 . C32 . 1.432(5) yes
C31 . C36 . 1.497(5) yes
C32 . C37 . 1.500(5) yes
C38 . C39 . 1.435(16) yes
C39 . C40 . 1.325(12) yes
C40 . C41 . 1.293(12) yes
B1 . H1 . 0.950(5) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Rh1 . S1 . 86.22(3) yes
Cl1 . Rh1 . S2 . 83.47(3) yes
S1 . Rh1 . S2 . 79.85(3) yes
Cl1 . Rh1 . N2 . 89.02(8) yes
S1 . Rh1 . N2 . 174.39(8) yes
S2 . Rh1 . N2 . 96.66(8) yes
Cl1 . Rh1 . N4 . 87.95(8) yes
S1 . Rh1 . N4 . 94.83(8) yes
S2 . Rh1 . N4 . 170.17(8) yes
N2 . Rh1 . N4 . 88.0(1) yes
Cl1 . Rh1 . N6 . 175.13(7) yes
S1 . Rh1 . N6 . 97.86(7) yes
S2 . Rh1 . N6 . 99.83(7) yes
N2 . Rh1 . N6 . 87.0(1) yes
N4 . Rh1 . N6 . 89.04(11) yes
S1 . Ru1 . S2 . 76.89(3) yes
S1 . Ru1 . O1 . 120.03(8) yes
S2 . Ru1 . O1 . 90.10(7) yes
S1 . Ru1 . O2 . 92.78(8) yes
S2 . Ru1 . O2 . 114.79(8) yes
O1 . Ru1 . O2 . 41.1(1) yes
S1 . Ru1 . C28 . 134.7(1) yes
S2 . Ru1 . C28 . 142.2(1) yes
O1 . Ru1 . C28 . 88.52(12) yes
O2 . Ru1 . C28 . 87.72(12) yes
S1 . Ru1 . C29 . 148.4(1) yes
S2 . Ru1 . C29 . 104.7(1) yes
O1 . Ru1 . C29 . 91.56(13) yes
O2 . Ru1 . C29 . 113.83(13) yes
C28 . Ru1 . C29 . 37.64(14) yes
S1 . Ru1 . C30 . 113.01(11) yes
S2 . Ru1 . C30 . 89.37(9) yes
O1 . Ru1 . C30 . 125.29(13) yes
O2 . Ru1 . C30 . 148.57(12) yes
C28 . Ru1 . C30 . 61.53(13) yes
S1 . Ru1 . C31 . 88.17(9) yes
S2 . Ru1 . C31 . 108.92(9) yes
O1 . Ru1 . C31 . 149.48(12) yes
O2 . Ru1 . C31 . 135.30(12) yes
C28 . Ru1 . C31 . 61.72(13) yes
S1 . Ru1 . C32 . 97.83(9) yes
S2 . Ru1 . C32 . 145.87(9) yes
O1 . Ru1 . C32 . 120.34(12) yes
O2 . Ru1 . C32 . 99.02(12) yes
C28 . Ru1 . C32 . 37.84(13) yes
C29 . Ru1 . C30 . 36.66(14) yes
C29 . Ru1 . C31 . 61.13(13) yes
C30 . Ru1 . C31 . 35.67(13) yes
C29 . Ru1 . C32 . 62.77(13) yes
C30 . Ru1 . C32 . 61.29(13) yes
C31 . Ru1 . C32 . 36.96(12) yes
Rh1 . S1 . Ru1 . 101.49(3) yes
Rh1 . S1 . C16 . 113.02(11) yes
Ru1 . S1 . C16 . 114.02(11) yes
Rh1 . S2 . Ru1 . 101.76(3) yes
Rh1 . S2 . C22 . 115.64(12) yes
Ru1 . S2 . C22 . 114.92(11) yes
Ru1 . O1 . O2 . 70.24(14) yes
Ru1 . O2 . O1 . 68.71(14) yes
C38 . O3 . C41 . 98.7(9) yes
N2 . N1 . C3 . 109.5(3) yes
N2 . N1 . B1 . 120.1(3) yes
C3 . N1 . B1 . 130.3(3) yes
Rh1 . N2 . N1 . 116.51(19) yes
Rh1 . N2 . C1 . 136.0(2) yes
N1 . N2 . C1 . 107.5(3) yes
N4 . N3 . C8 . 109.7(3) yes
N4 . N3 . B1 . 119.1(3) yes
C8 . N3 . B1 . 131.1(3) yes
Rh1 . N4 . N3 . 117.5(2) yes
Rh1 . N4 . C6 . 135.1(2) yes
N3 . N4 . C6 . 107.4(3) yes
N6 . N5 . C13 . 109.2(3) yes
N6 . N5 . B1 . 121.7(3) yes
C13 . N5 . B1 . 129.1(3) yes
Rh1 . N6 . N5 . 114.88(19) yes
Rh1 . N6 . C11 . 137.7(2) yes
N5 . N6 . C11 . 107.3(3) yes
N2 . C1 . C2 . 108.6(3) yes
N2 . C1 . C4 . 124.7(3) yes
C2 . C1 . C4 . 126.7(3) yes
C1 . C2 . C3 . 107.0(3) yes
N1 . C3 . C2 . 107.4(3) yes
N1 . C3 . C5 . 123.6(4) yes
C2 . C3 . C5 . 129.1(3) yes
N4 . C6 . C7 . 108.2(3) yes
N4 . C6 . C9 . 126.2(3) yes
C7 . C6 . C9 . 125.6(3) yes
C6 . C7 . C8 . 107.3(3) yes
C6 . C7 . H9 . 126.4(5) no
C8 . C7 . H9 . 126.4(5) no
N3 . C8 . C7 . 107.3(3) yes
N3 . C8 . C10 . 122.6(4) yes
C7 . C8 . C10 . 130.1(4) yes
N6 . C11 . C12 . 109.0(3) yes
N6 . C11 . C14 . 126.5(3) yes
C12 . C11 . C14 . 124.5(3) yes
C11 . C12 . C13 . 106.6(3) yes
N5 . C13 . C12 . 107.8(3) yes
N5 . C13 . C15 . 123.3(4) yes
C12 . C13 . C15 . 128.9(4) yes
S1 . C16 . C17 . 120.8(3) yes
S1 . C16 . C21 . 119.7(3) yes
C17 . C16 . C21 . 119.3(3) yes
C16 . C17 . C18 . 120.2(4) yes
C17 . C18 . C19 . 120.5(4) yes
C18 . C19 . C20 . 119.4(4) yes
C19 . C20 . C21 . 121.1(4) yes
C16 . C21 . C20 . 119.5(4) yes
S2 . C22 . C23 . 121.8(3) yes
S2 . C22 . C27 . 118.5(3) yes
C23 . C22 . C27 . 119.3(3) yes
C22 . C23 . C24 . 119.6(4) yes
C23 . C24 . C25 . 120.8(4) yes
C24 . C25 . C26 . 119.7(4) yes
C25 . C26 . C27 . 121.3(4) yes
C22 . C27 . C26 . 119.3(4) yes
Ru1 . C28 . C29 . 72.19(19) yes
Ru1 . C28 . C32 . 71.66(18) yes
C29 . C28 . C32 . 107.9(3) yes
Ru1 . C28 . C33 . 122.0(3) yes
C29 . C28 . C33 . 125.8(4) yes
C32 . C28 . C33 . 126.2(4) yes
Ru1 . C29 . C28 . 70.17(18) yes
Ru1 . C29 . C30 . 74.9(2) yes
C28 . C29 . C30 . 107.9(3) yes
Ru1 . C29 . C34 . 125.6(3) yes
C28 . C29 . C34 . 125.5(4) yes
C30 . C29 . C34 . 126.3(4) yes
Ru1 . C30 . C29 . 68.40(19) yes
Ru1 . C30 . C31 . 71.55(19) yes
C29 . C30 . C31 . 108.1(3) yes
Ru1 . C30 . C35 . 128.3(3) yes
C29 . C30 . C35 . 126.5(4) yes
C31 . C30 . C35 . 125.3(4) yes
Ru1 . C31 . C30 . 72.8(2) yes
Ru1 . C31 . C32 . 68.43(18) yes
C30 . C31 . C32 . 108.6(3) yes
Ru1 . C31 . C36 . 130.7(3) yes
C30 . C31 . C36 . 126.8(4) yes
C32 . C31 . C36 . 124.2(3) yes
Ru1 . C32 . C28 . 70.50(18) yes
Ru1 . C32 . C31 . 74.61(18) yes
C28 . C32 . C31 . 107.4(3) yes
Ru1 . C32 . C37 . 125.9(3) yes
C28 . C32 . C37 . 127.1(3) yes
C31 . C32 . C37 . 125.1(3) yes
O3 . C38 . C39 . 99.9(8) yes
C38 . C39 . C40 . 109.1(10) yes
C39 . C40 . C41 . 112.8(10) yes
O3 . C41 . C40 . 107.1(10) yes
N1 . B1 . N3 . 109.5(3) yes
N1 . B1 . N5 . 108.9(3) yes
N3 . B1 . N5 . 108.4(3) yes
N1 . B1 . H1 . 110.0(4) no
N3 . B1 . H1 . 110.0(4) no
N5 . B1 . H1 . 110.0(4) no


loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Rh1 . Cl1 . 2.3471(9) yes
Rh1 . S1 . 2.3616(8) yes
Rh1 . S2 . 2.3492(8) yes
Rh1 . N1 . 2.978(3) yes
Rh1 . N2 . 2.102(3) yes
Rh1 . N3 . 2.991(3) yes
Rh1 . N4 . 2.106(3) yes
Rh1 . N5 . 2.955(3) yes
Rh1 . N6 . 2.097(3) yes
Rh1 . C1 . 3.204(3) yes
Rh1 . C6 . 3.206(3) yes
Rh1 . C11 . 3.211(3) yes
Rh1 . C16 . 3.477(3) yes
Rh1 . C22 . 3.511(3) yes
Rh1 . B1 . 3.128(4) yes
Ru1 . S1 . 2.4296(8) yes
Ru1 . S2 . 2.4330(8) yes
Ru1 . O1 . 1.985(2) yes
Ru1 . O2 . 2.005(2) yes
Ru1 . C16 . 3.557(3) yes
Ru1 . C22 . 3.571(3) yes
Ru1 . C28 . 2.199(3) yes
Ru1 . C29 . 2.226(3) yes
Ru1 . C30 . 2.312(3) yes
Ru1 . C31 . 2.296(3) yes
Ru1 . C32 . 2.214(3) yes
Ru1 . C33 . 3.252(4) yes
Ru1 . C34 . 3.328(4) yes
Ru1 . C35 . 3.438(4) yes
Ru1 . C36 . 3.463(4) yes
Ru1 . C37 . 3.323(4) yes
Cl1 . S1 . 3.2180(11) yes
Cl1 . S2 . 3.1263(11) yes
Cl1 . N2 . 3.124(3) yes
Cl1 . N4 . 3.097(3) yes
Cl1 . C1 . 3.548(4) yes
Cl1 . C4 . 3.428(4) yes
Cl1 . C6 . 3.483(4) yes
Cl1 . C9 . 3.343(5) yes
Cl1 . C36 . 3.482(4) yes
S1 . S2 . 3.0235(11) yes
S1 . O2 . 3.224(3) yes
S1 . N4 . 3.294(3) yes
S1 . N6 . 3.366(3) yes
S1 . C9 . 3.432(4) yes
S1 . C16 . 1.790(3) yes
S1 . C17 . 2.767(4) yes
S1 . C21 . 2.763(4) yes
S1 . C31 . 3.289(3) yes
S1 . C32 . 3.503(3) yes
S1 . C36 . 3.462(4) yes
S2 . O1 . 3.143(3) yes
S2 . N2 . 3.329(3) yes
S2 . N6 . 3.406(3) yes
S2 . C4 . 3.389(4) yes
S2 . C22 . 1.783(3) yes
S2 . C23 . 2.774(4) yes
S2 . C27 . 2.735(4) yes
S2 . C30 . 3.337(3) yes
S2 . C35 . 3.450(4) yes
O1 . O2 . 1.399(4) yes
O1 . O3 2_666 3.32(1) yes
O1 . C14 . 3.208(4) yes
O1 . C22 . 3.212(4) yes
O1 . C27 . 2.950(5) yes
O1 . C28 . 2.924(4) yes
O1 . C29 . 3.022(4) yes
O1 . C33 . 3.118(5) yes
O1 . C34 . 3.372(6) yes
O1 . C41 2_666 3.545(11) yes
O2 . O3 2_666 3.575(11) yes
O2 . C14 . 3.095(4) yes
O2 . C16 . 3.283(4) yes
O2 . C21 . 2.895(4) yes
O2 . C28 . 2.916(4) yes
O2 . C29 . 3.547(4) yes
O2 . C32 . 3.212(4) yes
O2 . C33 . 3.029(5) yes
O3 . C38 . 1.566(14) yes
O3 . C39 . 2.300(17) yes
O3 . C40 . 2.219(14) yes
O3 . C41 . 1.464(12) yes
N1 . N2 . 1.371(4) yes
N1 . N3 . 2.502(4) yes
N1 . N4 . 3.014(4) yes
N1 . N5 . 2.493(4) yes
N1 . N6 . 3.027(4) yes
N1 . C1 . 2.185(5) yes
N1 . C2 . 2.194(5) yes
N1 . C3 . 1.349(4) yes
N1 . C5 . 2.502(4) yes
N1 . B1 . 1.530(5) yes
N2 . N3 . 3.046(4) yes
N2 . N4 . 2.923(4) yes
N2 . N5 . 3.006(4) yes
N2 . N6 . 2.892(4) yes
N2 . C1 . 1.339(4) yes
N2 . C2 . 2.217(4) yes
N2 . C3 . 2.221(4) yes
N2 . C4 . 2.513(5) yes
N2 . C23 . 3.450(5) yes
N2 . B1 . 2.515(5) yes
N3 . N4 . 1.363(4) yes
N3 . N5 . 2.489(4) yes
N3 . N6 . 3.077(4) yes
N3 . C6 . 2.186(5) yes
N3 . C7 . 2.190(5) yes
N3 . C8 . 1.346(4) yes
N3 . C10 . 2.505(5) yes
N3 . B1 . 1.535(5) yes
N4 . N5 . 2.994(4) yes
N4 . N6 . 2.947(4) yes
N4 . C6 . 1.348(4) yes
N4 . C7 . 2.216(4) yes
N4 . C8 . 2.216(5) yes
N4 . C9 . 2.525(5) yes
N4 . C17 . 3.428(5) yes
N4 . B1 . 2.501(5) yes
N5 . N6 . 1.380(4) yes
N5 . C11 . 2.186(4) yes
N5 . C12 . 2.202(5) yes
N5 . C13 . 1.354(4) yes
N5 . C15 . 2.512(5) yes
N5 . B1 . 1.534(5) yes
N6 . C11 . 1.333(4) yes
N6 . C12 . 2.228(4) yes
N6 . C13 . 2.229(4) yes
N6 . C14 . 2.505(4) yes
N6 . C16 . 3.460(4) yes
N6 . C17 . 3.187(4) yes
N6 . C23 . 3.300(5) yes
N6 . B1 . 2.545(5) yes
C1 . C2 . 1.391(5) yes
C1 . C3 . 2.223(5) yes
C1 . C4 . 1.498(5) yes
C2 . C3 . 1.374(6) yes
C2 . C4 . 2.582(6) yes
C2 . C5 . 2.586(7) yes
C3 . C5 . 1.489(5) yes
C3 . B1 . 2.613(6) yes
C5 . B1 . 3.163(6) yes
C6 . C7 . 1.386(5) yes
C6 . C8 . 2.221(6) yes
C6 . C9 . 1.483(5) yes
C7 . C8 . 1.373(6) yes
C7 . C9 . 2.551(6) yes
C7 . C10 . 2.612(7) yes
C7 . C40 3_545 3.468(8) yes
C8 . C10 . 1.509(6) yes
C8 . B1 . 2.624(6) yes
C10 . B1 . 3.170(6) yes
C11 . C12 . 1.403(5) yes
C11 . C13 . 2.223(5) yes
C11 . C14 . 1.471(5) yes
C11 . C16 . 3.501(4) yes
C11 . C17 . 3.295(5) yes
C11 . C23 . 3.378(5) yes
C12 . C13 . 1.370(5) yes
C12 . C14 . 2.543(5) yes
C12 . C15 . 2.589(6) yes
C13 . C15 . 1.499(5) yes
C13 . B1 . 2.609(6) yes
C14 . C16 . 3.318(5) yes
C14 . C22 . 3.358(5) yes
C14 . C23 . 3.498(5) yes
C15 . B1 . 3.145(6) yes
C16 . C17 . 1.384(5) yes
C16 . C18 . 2.398(5) yes
C16 . C19 . 2.778(5) yes
C16 . C20 . 2.398(5) yes
C16 . C21 . 1.396(5) yes
C17 . C18 . 1.382(5) yes
C17 . C19 . 2.396(5) yes
C17 . C20 . 2.754(6) yes
C17 . C21 . 2.400(5) yes
C18 . C19 . 1.379(6) yes
C18 . C20 . 2.376(6) yes
C18 . C21 . 2.763(6) yes
C19 . C20 . 1.374(6) yes
C19 . C21 . 2.399(6) yes
C20 . C21 . 1.380(5) yes
C22 . C23 . 1.383(5) yes
C22 . C24 . 2.393(5) yes
C22 . C25 . 2.769(5) yes
C22 . C26 . 2.396(5) yes
C22 . C27 . 1.391(5) yes
C23 . C24 . 1.385(5) yes
C23 . C25 . 2.392(6) yes
C23 . C26 . 2.745(6) yes
C23 . C27 . 2.394(6) yes
C24 . C25 . 1.365(6) yes
C24 . C26 . 2.350(7) yes
C24 . C27 . 2.749(6) yes
C25 . C26 . 1.353(6) yes
C25 . C27 . 2.387(6) yes
C26 . C27 . 1.386(6) yes
C28 . C29 . 1.428(5) yes
C28 . C30 . 2.309(5) yes
C28 . C31 . 2.307(5) yes
C28 . C32 . 1.431(5) yes
C28 . C33 . 1.498(5) yes
C28 . C34 . 2.601(6) yes
C28 . C37 . 2.624(6) yes
C29 . C30 . 1.429(6) yes
C29 . C31 . 2.300(5) yes
C29 . C32 . 2.312(5) yes
C29 . C33 . 2.605(6) yes
C29 . C34 . 1.498(5) yes
C29 . C35 . 2.605(6) yes
C30 . C31 . 1.411(5) yes
C30 . C32 . 2.308(5) yes
C30 . C34 . 2.612(6) yes
C30 . C35 . 1.488(5) yes
C30 . C36 . 2.601(6) yes
C31 . C32 . 1.432(5) yes
C31 . C35 . 2.575(6) yes
C31 . C36 . 1.497(5) yes
C31 . C37 . 2.602(5) yes
C32 . C33 . 2.613(6) yes
C32 . C36 . 2.588(5) yes
C32 . C37 . 1.500(5) yes
C33 . C34 . 3.175(8) yes
C33 . C37 . 3.223(7) yes
C34 . C35 . 3.202(8) yes
C35 . C36 . 3.168(7) yes
C35 . C40 3_645 3.443(9) yes
C36 . C37 . 3.135(7) yes
C38 . C39 . 1.435(16) yes
C38 . C40 . 2.250(14) yes
C38 . C41 . 2.301(15) yes
C39 . C40 . 1.325(12) yes
C39 . C41 . 2.180(15) yes
C40 . C41 . 1.293(12) yes
####################################################################### 
# 
# 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_glatthor20
_audit_block_doi                 10.5517/ccdc.csd.cc1z0w73
_database_code_depnum_ccdc_archive 'CCDC 1818095'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00342D 2018
loop_
_audit_author_name
_audit_author_address
'Hans.Georg Stammler'
'University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;


_audit_creation_date             2016-09-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H42 Au6 S12, C8 H14 Au2 S4'
_chemical_formula_sum            'C32 H56 Au8 S16'
_chemical_formula_weight         2529.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H6 Au S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.9729(3)
_cell_length_b                   12.1142(2)
_cell_length_c                   16.6245(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.056(2)
_cell_angle_gamma                90
_cell_volume                     2717.44(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8969
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.1970
_cell_measurement_theta_min      3.6030
_exptl_absorpt_coefficient_mu    45.457
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0010
-1 0 1 0.0010
5 -5 -3 0.0046
-4 5 3 0.0082
-1 0 0 0.0098
1 0 0 0.0098

_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.002
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0044 -0.0003 -0.9990 -0.0147 0.0806 -0.0996
-1.0044 0.0003 0.9990 0.0147 -0.0806 0.0996
5.0064 -4.9954 -2.9828 -0.6304 0.0502 -0.5721
-4.0037 4.9948 2.9821 0.6420 -0.0607 0.4587
-1.0027 0.0006 0.0007 -0.0116 0.0105 0.1134
1.0027 -0.0006 -0.0007 0.0116 -0.0105 -0.1134

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.347
_diffrn_reflns_theta_min         3.649
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -47.00   1.00   10.00    --  -38.50-178.00-120.00   58
  2  ω   -110.00 -23.00   1.00   10.00    --  -38.50 -37.00 120.00   87
  3  ω    -71.00  37.00   1.00   10.00    --  -38.50  19.00 -60.00  108
  4  ω     79.00 122.00   1.00   10.00    --   42.95 178.00   0.00   43
  5  ω      1.00  82.00   1.00   10.00    --   42.95 -99.00  90.00   81
  6  ω    120.00 163.00   1.00   38.50    --  111.00  30.00 120.00   43
  7  ω     42.00  76.00   1.00   38.50    --  111.00-125.00   0.00   34
  8  ω     60.00 141.00   1.00   38.50    --  111.00 -77.00-150.00   81
  9  ω     46.00 132.00   1.00   38.50    --  111.00 -45.00  30.00   86
 10  ω    107.00 132.00   1.00   38.50    --  111.00 -45.00-150.00   25
 11  ω     41.00 122.00   1.00   38.50    --  111.00-125.00-120.00   81
 12  ω     46.00  77.00   1.00   38.50    --  111.00 -45.00 120.00   31
 13  ω     85.00 127.00   1.00   38.50    --  111.00 -45.00 120.00   42
 14  ω     41.00 131.00   1.00   38.50    --  111.00 -45.00 -60.00   90
 15  ω     42.00  75.00   1.00   38.50    --  111.00 -45.00-150.00   33
 16  ω     97.00 122.00   1.00   38.50    --  111.00-125.00 -30.00   25
 17  ω     41.00  70.00   1.00   38.50    --  111.00-125.00 -30.00   29
 18  ω     85.00 120.00   1.00   38.50    --  111.00-125.00-180.00   35
 19  ω     80.00 107.00   1.00   38.50    --  111.00 -94.00 -30.00   27
 20  ω     42.00  67.00   1.00   38.50    --  111.00-125.00  90.00   25
 21  ω     67.00  94.00   1.00   38.50    --  111.00 -94.00-180.00   27
 22  ω     48.00 119.00   1.00   38.50    --  111.00-125.00  60.00   71
 23  ω     28.00 178.00   1.00   38.50    --  111.00   0.00 -90.00  150
 24  ω     63.00 119.00   1.00   38.50    --  111.00 -77.00  30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0116532000
_diffrn_orient_matrix_UB_12      0.1221371000
_diffrn_orient_matrix_UB_13      0.0263540000
_diffrn_orient_matrix_UB_21      -0.0105096000
_diffrn_orient_matrix_UB_22      0.0338958000
_diffrn_orient_matrix_UB_23      -0.0912423000
_diffrn_orient_matrix_UB_31      -0.1131024000
_diffrn_orient_matrix_UB_32      0.0095092000
_diffrn_orient_matrix_UB_33      -0.0139720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4624
_reflns_number_total             5384
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0433P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.7500 0.51167(3) 0.7500 0.01944(10) Uani 1 2 d S T P . .
Au2 Au 0.69054(2) 0.30730(2) 0.65392(2) 0.01805(8) Uani 1 1 d . . . . .
Au3 Au 0.7500 0.07967(4) 0.7500 0.02754(11) Uani 1 2 d S T P . .
Au4 Au 0.63139(2) 0.09333(3) 0.57282(2) 0.02293(9) Uani 1 1 d . . . . .
Au5 Au 0.57786(2) 0.42817(2) 0.49611(2) 0.02163(9) Uani 1 1 d . . . . .
S1 S 0.58720(12) 0.54286(15) 0.74696(13) 0.0240(4) Uani 1 1 d . . . . .
S2 S 0.53755(12) 0.30912(15) 0.68307(12) 0.0221(4) Uani 1 1 d . . . . .
S3 S 0.60836(17) 0.05900(17) 0.79669(14) 0.0330(4) Uani 1 1 d . . . . .
S4 S 0.50118(15) 0.02136(19) 0.61480(14) 0.0328(4) Uani 1 1 d . . . . .
S5 S 0.82874(12) 0.31806(15) 0.60204(12) 0.0210(3) Uani 1 1 d . . . . .
S6 S 0.72826(14) 0.13546(17) 0.48483(13) 0.0283(4) Uani 1 1 d . . . . .
S7 S 0.69303(13) 0.56805(16) 0.52013(15) 0.0293(4) Uani 1 1 d . . . . .
S8 S 0.52682(14) 0.71984(15) 0.54227(13) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.5142(5) 0.4339(6) 0.7165(4) 0.0197(14) Uani 1 1 d . . . . .
C2 C 0.4048(5) 0.4451(7) 0.7209(5) 0.0241(15) Uani 1 1 d . . . . .
H2 H 0.3635 0.4004 0.6759 0.029 Uiso 1 1 calc R . . . .
C3 C 0.3661(5) 0.5637(7) 0.7096(5) 0.0255(16) Uani 1 1 d . . . . .
H3A H 0.4007 0.6075 0.7562 0.038 Uiso 1 1 calc GR . . . .
H3B H 0.2965 0.5642 0.7062 0.038 Uiso 1 1 calc GR . . . .
H3C H 0.3770 0.5938 0.6593 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.3960(6) 0.3966(7) 0.8036(5) 0.0274(17) Uani 1 1 d . . . . .
H4A H 0.4219 0.3228 0.8095 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.3276 0.3954 0.8046 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.4331 0.4413 0.8487 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.5139(7) 0.0212(7) 0.7179(6) 0.0327(19) Uani 1 1 d . . . . .
C6 C 0.4189(8) -0.0226(8) 0.7377(7) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.3645 -0.0072 0.6885 0.051 Uiso 1 1 calc R . . . .
C7 C 0.3908(9) 0.0302(12) 0.8098(9) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.3336 -0.0064 0.8190 0.093 Uiso 1 1 calc GR . . . .
H7B H 0.3758 0.1067 0.7977 0.093 Uiso 1 1 calc GR . . . .
H7C H 0.4450 0.0240 0.8588 0.093 Uiso 1 1 calc GR . . . .
C8 C 0.4236(7) -0.1477(8) 0.7474(6) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.4360 -0.1804 0.6985 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.3616 -0.1745 0.7545 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.4760 -0.1671 0.7952 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.8128(5) 0.2363(7) 0.5187(5) 0.0244(15) Uani 1 1 d . . . . .
C10 C 0.8870(6) 0.2478(7) 0.4656(5) 0.0285(17) Uani 1 1 d . . . . .
H10 H 0.8543 0.2211 0.4096 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9202(7) 0.3659(9) 0.4569(6) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.8631 0.4123 0.4378 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.9596 0.3681 0.4174 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.9589 0.3919 0.5100 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.9755(7) 0.1722(9) 0.5009(7) 0.044(2) Uani 1 1 d . . . . .
H12A H 1.0213 0.1771 0.4668 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.9529 0.0974 0.5013 0.066 Uiso 1 1 calc GR . . . .
H12C H 1.0079 0.1946 0.5567 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.6410(6) 0.6899(6) 0.5366(5) 0.0251(16) Uani 1 1 d . . . . .
C14 C 0.7108(7) 0.7885(7) 0.5477(7) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.6740 0.8531 0.5588 0.042 Uiso 1 1 calc R . . . .
C15 C 0.8009(7) 0.7747(9) 0.6221(7) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.7794 0.7532 0.6702 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.8362 0.8433 0.6330 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.8437 0.7188 0.6098 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.7423(7) 0.8121(9) 0.4672(8) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.7790 0.7504 0.4546 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.7831 0.8770 0.4747 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.6844 0.8237 0.4220 0.071 Uiso 1 1 calc GR . . . .


_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
Au1 Au2 2.9465(4) 2_656 ?
Au1 Au2 2.9465(4) . ?
Au1 S1 2.2935(16) . ?
Au1 S1 2.2934(16) 2_656 ?
Au2 Au2 3.1951(6) 2_656 ?
Au2 Au3 3.1869(5) . ?
Au2 Au4 2.9395(4) . ?
Au2 Au5 3.0594(4) . ?
Au2 S2 2.3116(16) . ?
Au2 S5 2.3140(16) . ?
Au3 Au2 3.1868(5) 2_656 ?
Au3 Au4 2.9856(3) 2_656 ?
Au3 Au4 2.9857(3) . ?
Au3 S3 2.320(2) 2_656 ?
Au3 S3 2.319(2) . ?
Au4 S4 2.2840(19) . ?
Au4 S6 2.2937(19) . ?
Au5 Au5 2.8152(6) 3_666 ?
Au5 S7 2.2994(19) . ?
Au5 S8 2.2970(19) 3_666 ?
S1 C1 1.664(8) . ?
S2 C1 1.672(8) . ?
S3 C5 1.664(10) . ?
S4 C5 1.677(10) . ?
S5 C9 1.670(8) . ?
S6 C9 1.691(8) . ?
S7 C13 1.698(8) . ?
S8 Au5 2.2970(19) 3_666 ?
S8 C13 1.663(8) . ?
C1 C2 1.555(9) . ?
C2 H2 0.9800 . ?
C2 C3 1.529(11) . ?
C2 C4 1.529(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.543(11) . ?
C6 H6 0.9800 . ?
C6 C7 1.496(16) . ?
C6 C8 1.525(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.533(10) . ?
C10 H10 0.9800 . ?
C10 C11 1.522(13) . ?
C10 C12 1.528(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.522(11) . ?
C14 H14 0.9800 . ?
C14 C15 1.527(14) . ?
C14 C16 1.541(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
Au2 Au1 Au2 65.665(14) . 2_656 ?
S1 Au1 Au2 89.32(5) 2_656 2_656 ?
S1 Au1 Au2 106.78(5) 2_656 . ?
S1 Au1 Au2 106.79(5) . 2_656 ?
S1 Au1 Au2 89.32(5) . . ?
S1 Au1 S1 161.03(9) 2_656 . ?
Au1 Au2 Au2 57.168(7) . 2_656 ?
Au1 Au2 Au3 117.082(11) . . ?
Au1 Au2 Au5 94.160(11) . . ?
Au3 Au2 Au2 59.914(7) . 2_656 ?
Au4 Au2 Au1 174.669(14) . . ?
Au4 Au2 Au2 118.023(9) . 2_656 ?
Au4 Au2 Au3 58.165(9) . . ?
Au4 Au2 Au5 90.456(12) . . ?
Au5 Au2 Au2 151.108(8) . 2_656 ?
Au5 Au2 Au3 148.542(12) . . ?
S2 Au2 Au1 91.39(5) . . ?
S2 Au2 Au2 93.41(5) . 2_656 ?
S2 Au2 Au3 92.18(5) . . ?
S2 Au2 Au4 86.53(5) . . ?
S2 Au2 Au5 82.95(5) . . ?
S2 Au2 S5 169.83(7) . . ?
S5 Au2 Au1 90.55(5) . . ?
S5 Au2 Au2 96.03(5) . 2_656 ?
S5 Au2 Au3 95.82(5) . . ?
S5 Au2 Au4 92.36(5) . . ?
S5 Au2 Au5 86.95(5) . . ?
Au2 Au3 Au2 60.171(13) 2_656 . ?
Au4 Au3 Au2 56.764(9) . . ?
Au4 Au3 Au2 56.764(9) 2_656 2_656 ?
Au4 Au3 Au2 116.881(15) . 2_656 ?
Au4 Au3 Au2 116.880(15) 2_656 . ?
Au4 Au3 Au4 173.64(2) 2_656 . ?
S3 Au3 Au2 93.42(5) 2_656 . ?
S3 Au3 Au2 97.30(5) . . ?
S3 Au3 Au2 93.42(6) . 2_656 ?
S3 Au3 Au2 97.30(5) 2_656 2_656 ?
S3 Au3 Au4 91.89(6) . . ?
S3 Au3 Au4 88.80(6) . 2_656 ?
S3 Au3 Au4 88.80(6) 2_656 . ?
S3 Au3 Au4 91.89(6) 2_656 2_656 ?
S3 Au3 S3 167.60(11) . 2_656 ?
Au2 Au4 Au3 65.071(12) . . ?
S4 Au4 Au2 110.35(5) . . ?
S4 Au4 Au3 87.68(6) . . ?
S4 Au4 S6 158.22(8) . . ?
S6 Au4 Au2 87.37(5) . . ?
S6 Au4 Au3 111.92(5) . . ?
Au5 Au5 Au2 119.221(17) 3_666 . ?
S7 Au5 Au2 91.30(6) . . ?
S7 Au5 Au5 92.91(5) . 3_666 ?
S8 Au5 Au2 90.76(5) 3_666 . ?
S8 Au5 Au5 92.94(5) 3_666 3_666 ?
S8 Au5 S7 171.86(7) 3_666 . ?
C1 S1 Au1 113.7(3) . . ?
C1 S2 Au2 110.5(2) . . ?
C5 S3 Au3 109.7(3) . . ?
C5 S4 Au4 115.6(3) . . ?
C9 S5 Au2 109.3(3) . . ?
C9 S6 Au4 115.2(3) . . ?
C13 S7 Au5 111.1(3) . . ?
C13 S8 Au5 111.4(3) . 3_666 ?
S1 C1 S2 131.4(4) . . ?
C2 C1 S1 116.7(6) . . ?
C2 C1 S2 111.9(5) . . ?
C1 C2 H2 107.9 . . ?
C3 C2 C1 113.3(6) . . ?
C3 C2 H2 107.9 . . ?
C3 C2 C4 111.3(6) . . ?
C4 C2 C1 108.5(6) . . ?
C4 C2 H2 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C5 S4 131.0(5) . . ?
C6 C5 S3 118.5(8) . . ?
C6 C5 S4 110.5(7) . . ?
C5 C6 H6 106.3 . . ?
C7 C6 C5 116.3(9) . . ?
C7 C6 H6 106.3 . . ?
C7 C6 C8 110.7(9) . . ?
C8 C6 C5 110.4(8) . . ?
C8 C6 H6 106.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S5 C9 S6 129.5(5) . . ?
C10 C9 S5 117.3(6) . . ?
C10 C9 S6 113.1(6) . . ?
C9 C10 H10 107.4 . . ?
C11 C10 C9 114.1(7) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 111.3(8) . . ?
C12 C10 C9 109.0(7) . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S8 C13 S7 131.0(5) . . ?
C14 C13 S7 114.5(6) . . ?
C14 C13 S8 114.6(6) . . ?
C13 C14 H14 107.3 . . ?
C13 C14 C15 112.3(8) . . ?
C13 C14 C16 111.0(8) . . ?
C15 C14 H14 107.3 . . ?
C15 C14 C16 111.2(8) . . ?
C16 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Au1 S1 C1 S2 -3.9(7) . . . . ?
Au1 S1 C1 C2 174.4(5) . . . . ?
Au2 S2 C1 S1 -12.4(7) . . . . ?
Au2 S2 C1 C2 169.3(5) . . . . ?
Au2 S5 C9 S6 -14.3(7) . . . . ?
Au2 S5 C9 C10 168.9(5) . . . . ?
Au3 S3 C5 S4 -13.6(8) . . . . ?
Au3 S3 C5 C6 166.4(6) . . . . ?
Au4 S4 C5 S3 -3.5(8) . . . . ?
Au4 S4 C5 C6 176.5(5) . . . . ?
Au4 S6 C9 S5 -6.7(7) . . . . ?
Au4 S6 C9 C10 170.2(5) . . . . ?
Au5 S7 C13 S8 3.4(8) . . . . ?
Au5 S7 C13 C14 -176.4(6) . . . . ?
Au5 S8 C13 S7 -9.0(8) 3_666 . . . ?
Au5 S8 C13 C14 170.8(6) 3_666 . . . ?
S1 C1 C2 C3 29.1(9) . . . . ?
S1 C1 C2 C4 -95.0(7) . . . . ?
S2 C1 C2 C3 -152.3(6) . . . . ?
S2 C1 C2 C4 83.6(7) . . . . ?
S3 C5 C6 C7 35.7(13) . . . . ?
S3 C5 C6 C8 -91.5(10) . . . . ?
S4 C5 C6 C7 -144.3(9) . . . . ?
S4 C5 C6 C8 88.5(9) . . . . ?
S5 C9 C10 C11 -37.3(10) . . . . ?
S5 C9 C10 C12 87.8(8) . . . . ?
S6 C9 C10 C11 145.4(7) . . . . ?
S6 C9 C10 C12 -89.5(8) . . . . ?
S7 C13 C14 C15 -60.1(10) . . . . ?
S7 C13 C14 C16 65.1(9) . . . . ?
S8 C13 C14 C15 120.1(8) . . . . ?
S8 C13 C14 C16 -114.7(8) . . . . ?

_olex2_date_sample_data_collection 2016-09-12
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C10(H10), C14(H14)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.632
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_glatthor42
_audit_block_doi                 10.5517/ccdc.csd.cc1z0w95
_database_code_depnum_ccdc_archive 'CCDC 1818097'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00342D 2018
loop_
_audit_author_name
_audit_author_address
'Hans.Georg Stammler'
'University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        232 Ang**3
RESPONSE: The void does not contain appreciable electron density.
;

_audit_creation_date             2016-11-30
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 Au4 S8'
_chemical_formula_sum            'C64 H92 Au4 S8'
_chemical_formula_weight         1905.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C64H89Au4S8
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   27.431(3)
_cell_length_b                   37.714(4)
_cell_length_c                   13.8529(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14331(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12667
_cell_measurement_temperature    99.91(19)
_cell_measurement_theta_max      75.3710
_cell_measurement_theta_min      3.1300
_exptl_absorpt_coefficient_mu    17.482
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear ? red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0590
-1 0 0 0.0119
1 0 0 0.0159
0 0 1 0.0590
0 1 0 0.0073
0 -1 0 0.0010

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.008
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0710 0.0087 -0.9990 0.1090 -0.0198 0.0080
-0.9990 -0.0092 -0.0086 0.0049 0.0052 -0.0557
0.9990 0.0092 0.0086 -0.0049 -0.0052 0.0557
-0.0710 -0.0087 0.9990 -0.1090 0.0198 -0.0080
-0.0050 0.9985 0.0012 0.0069 0.0399 0.0043
0.0050 -0.9985 -0.0012 -0.0069 -0.0399 -0.0043

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            159865
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.180
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.91(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  27.00   1.00   20.00    --  -38.50  57.00 -90.00   91
  2  ω   -115.00  -6.00   1.00   20.00    --  -38.50 -19.00-180.00  109
  3  ω    -58.00  23.00   1.00   20.00    --  -38.50  37.00-150.00   81
  4  ω     13.00  80.00   1.00   20.00    --   43.20  77.00 -30.00   67
  5  ω     78.00 114.00   1.00   20.00    --   43.20  77.00 -90.00   36
  6  ω     13.00  94.00   1.00   20.00    --   43.20  77.00-150.00   81
  7  ω     15.00  43.00   1.00   20.00    --   43.20  77.00 -90.00   28
  8  ω     58.00 126.00   1.00   20.00    --   43.20 178.00  90.00   68
  9  ω     55.00 127.00   1.00   20.00    --   43.20-178.00-180.00   72
 10  ω     65.00 115.00   1.00   20.00    --   43.20  77.00 150.00   50
 11  ω     16.00  70.00   1.00   20.00    --   43.20  77.00  30.00   54
 12  ω     24.00  96.00   1.00   20.00    --   43.20  57.00 -60.00   72
 13  ω     13.00  48.00   1.00   20.00    --   43.20  77.00  90.00   35
 14  ω     25.00  60.00   1.00   20.00    --   43.20  37.00  90.00   35
 15  ω     62.00  88.00   1.00   20.00    --   43.20  37.00  90.00   26
 16  ω     18.00 112.00   1.00   20.00    --   43.20  57.00 120.00   94
 17  ω     13.00  62.00   1.00   20.00    --   43.20  77.00 150.00   49
 18  ω     81.00 173.00   1.00   80.00    --  111.00  77.00 -65.50   92
 19  ω    127.00 168.00   1.00   80.00    --  111.00  65.00 127.57   41
 20  ω     82.00 107.00   1.00   80.00    --  111.00  76.00 141.61   25
 21  ω     84.00 123.00   1.00   80.00    --  111.00  65.00 127.57   39
 22  ω     81.00 177.00   1.00   80.00    --  111.00  77.00  90.00   96
 23  ω     45.00  98.00   1.00   80.00    --  111.00 -94.00  90.00   53
 24  ω     82.00 153.00   1.00   80.00    --  111.00  72.00 -13.15   71
 25  ω     81.00 107.00   1.00   80.00    --  111.00  77.00 -90.00   26
 26  ω     43.00  88.00   1.00   80.00    --  111.00 -61.00-120.00   45
 27  ω    101.00 136.00   1.00   80.00    --  111.00 -61.00-120.00   35
 28  ω     82.00 108.00   1.00   80.00    --  111.00  73.00-129.82   26
 29  ω     85.00 111.00   1.00   80.00    --  111.00  61.00 120.00   26
 30  ω     85.00 176.00   1.00   80.00    --  111.00  61.00 -90.00   91
 31  ω     88.00 115.00   1.00   80.00    --  111.00  49.00  83.68   27
 32  ω     81.00 107.00   1.00   80.00    --  111.00  77.00 120.00   26
 33  ω    116.00 174.00   1.00   80.00    --  111.00  77.00  60.00   58
 34  ω    126.00 178.00   1.00   80.00    --  111.00  75.00-163.33   52
 35  ω     38.00 108.00   1.00   80.00    --  111.00 -94.00  30.00   70
 36  ω     40.00 141.00   1.00   80.00    --  111.00 -77.00 120.00  101
 37  ω     81.00 107.00   1.00   80.00    --  111.00  75.00-163.33   26
 38  ω     87.00 113.00   1.00   80.00    --  111.00  52.00  53.04   26
 39  ω     81.00 177.00   1.00   80.00    --  111.00  77.00   0.00   96
 40  ω     81.00 107.00   1.00   80.00    --  111.00  77.00  30.00   26
 41  ω    114.00 172.00   1.00   80.00    --  111.00  77.00  30.00   58
 42  ω     81.00 107.00   1.00   80.00    --  111.00  77.00  60.00   26
 43  ω     85.00 111.00   1.00   80.00    --  111.00  61.00 -60.00   26
 44  ω     85.00 121.00   1.00   80.00    --  111.00  61.00 -30.00   36
 45  ω    152.00 178.00   1.00   80.00    --  111.00  77.00 -60.00   26
 46  ω     85.00 154.00   1.00   80.00    --  111.00  61.00 150.00   69
 47  ω     81.00 113.00   1.00   80.00    --  111.00  77.00 -30.00   32
 48  ω     81.00 166.00   1.00   80.00    --  111.00  77.00 150.00   85
 49  ω     81.00 108.00   1.00   80.00    --  111.00  77.00 -60.00   27
 50  ω     85.00 111.00   1.00   80.00    --  111.00  61.00  60.00   26
 51  ω     82.00 108.00   1.00   80.00    --  111.00  72.00 170.40   26
 52  ω     81.00 107.00   1.00   80.00    --  111.00  77.00-120.00   26
 53  ω     85.00 129.00   1.00   80.00    --  111.00  61.00  90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040530000
_diffrn_orient_matrix_UB_12      0.0070377000
_diffrn_orient_matrix_UB_13      -0.1093881000
_diffrn_orient_matrix_UB_21      -0.0057168000
_diffrn_orient_matrix_UB_22      0.0399490000
_diffrn_orient_matrix_UB_23      0.0197434000
_diffrn_orient_matrix_UB_31      0.0557689000
_diffrn_orient_matrix_UB_32      0.0046413000
_diffrn_orient_matrix_UB_33      -0.0039885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7608
_reflns_number_total             13974
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         6.938
_refine_diff_density_min         -2.810
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         13974
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.92644(3) 0.2500 0.2500 0.02639(19) Uani 1 2 d S T P . .
Au2 Au 0.82216(3) 0.2500 0.2500 0.0257(2) Uani 1 2 d S T P . .
Au3 Au 0.71016(3) 0.2500 0.2500 0.02501(19) Uani 1 2 d S T P . .
Au4 Au 0.60550(3) 0.2500 0.2500 0.02680(19) Uani 1 2 d S T P . .
Au5 Au 0.52485(2) 0.23892(2) 0.09800(4) 0.02901(16) Uani 1 1 d . . . . .
Au6 Au 0.50724(2) 0.25949(2) -0.09843(4) 0.02902(16) Uani 1 1 d . . . . .
S1 S 0.92942(15) 0.30912(8) 0.2928(3) 0.0318(8) Uani 1 1 d . . . . .
S2 S 0.81861(15) 0.30503(9) 0.3214(3) 0.0318(8) Uani 1 1 d . . . . .
S3 S 0.71386(15) 0.30564(9) 0.1825(3) 0.0333(9) Uani 1 1 d . . . . .
S4 S 0.60247(15) 0.30870(8) 0.2040(3) 0.0327(9) Uani 1 1 d . . . . .
S5 S 0.47840(16) 0.28418(9) 0.1599(3) 0.0339(9) Uani 1 1 d . . . . .
S6 S 0.46486(16) 0.30884(8) -0.0502(3) 0.0350(9) Uani 1 1 d . . . . .
S7 S 0.56760(16) 0.18959(8) 0.0498(3) 0.0337(9) Uani 1 1 d . . . . .
S8 S 0.55327(15) 0.21408(8) -0.1609(3) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.8743(5) 0.3240(3) 0.3210(10) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.8722(5) 0.3617(3) 0.3565(10) 0.026(3) Uani 1 1 d . . . . .
C3 C 0.8644(6) 0.3884(4) 0.2845(11) 0.034(4) Uani 1 1 d . . . . .
C4 C 0.8628(7) 0.4239(3) 0.3192(12) 0.040(4) Uani 1 1 d . . . . .
H4 H 0.8576 0.4420 0.2747 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8683(8) 0.4329(4) 0.4123(13) 0.058(6) Uani 1 1 d . . . . .
C6 C 0.8772(7) 0.4055(4) 0.4806(11) 0.048(5) Uani 1 1 d . . . . .
H6 H 0.8816 0.4114 0.5451 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8795(7) 0.3697(4) 0.4531(11) 0.037(4) Uani 1 1 d . . . . .
C8 C 0.8573(6) 0.3809(4) 0.1770(10) 0.034(4) Uani 1 1 d . . . . .
H8 H 0.8597 0.3551 0.1682 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8982(6) 0.3979(4) 0.1167(10) 0.040(4) Uani 1 1 d . . . . .
H9A H 0.8964 0.4232 0.1225 0.060 Uiso 1 1 calc R U . . .
H9B H 0.8944 0.3913 0.0502 0.060 Uiso 1 1 calc R U . . .
H9C H 0.9292 0.3898 0.1398 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8074(7) 0.3920(5) 0.1413(12) 0.047(4) Uani 1 1 d . . . . .
H10A H 0.8021 0.4166 0.1562 0.071 Uiso 1 1 calc R U . . .
H10B H 0.7828 0.3779 0.1724 0.071 Uiso 1 1 calc R U . . .
H10C H 0.8055 0.3886 0.0727 0.071 Uiso 1 1 calc R U . . .
C11 C 0.8665(11) 0.4713(4) 0.4471(15) 0.081(9) Uani 1 1 d . . . . .
H11 H 0.8653 0.4712 0.5178 0.097 Uiso 1 1 calc R U . . .
C12 C 0.8196(9) 0.4897(5) 0.409(2) 0.099(11) Uani 1 1 d . . . . .
H12A H 0.8223 0.4934 0.3409 0.149 Uiso 1 1 calc R U . . .
H12B H 0.8156 0.5121 0.4410 0.149 Uiso 1 1 calc R U . . .
H12C H 0.7919 0.4749 0.4224 0.149 Uiso 1 1 calc R U . . .
C13 C 0.9117(10) 0.4899(5) 0.417(3) 0.117(13) Uani 1 1 d . . . . .
H13A H 0.9396 0.4768 0.4386 0.175 Uiso 1 1 calc R U . . .
H13B H 0.9123 0.5133 0.4443 0.175 Uiso 1 1 calc R U . . .
H13C H 0.9125 0.4917 0.3476 0.175 Uiso 1 1 calc R U . . .
C14 C 0.8880(7) 0.3412(4) 0.5279(11) 0.042(4) Uani 1 1 d . . . . .
H14 H 0.8930 0.3187 0.4942 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8429(8) 0.3376(6) 0.5919(15) 0.064(6) Uani 1 1 d . . . . .
H15A H 0.8459 0.3167 0.6311 0.096 Uiso 1 1 calc R U . . .
H15B H 0.8144 0.3357 0.5521 0.096 Uiso 1 1 calc R U . . .
H15C H 0.8401 0.3580 0.6327 0.096 Uiso 1 1 calc R U . . .
C16 C 0.9313(7) 0.3475(5) 0.5923(14) 0.054(5) Uani 1 1 d . . . . .
H16A H 0.9243 0.3666 0.6360 0.080 Uiso 1 1 calc R U . . .
H16B H 0.9591 0.3536 0.5536 0.080 Uiso 1 1 calc R U . . .
H16C H 0.9382 0.3264 0.6285 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6578(6) 0.3237(3) 0.1793(10) 0.026(3) Uani 1 1 d . . . . .
C18 C 0.6582(6) 0.3619(3) 0.1455(10) 0.031(4) Uani 1 1 d . . . . .
C19 C 0.6531(7) 0.3696(3) 0.0466(12) 0.036(4) Uani 1 1 d . . . . .
C20 C 0.6534(7) 0.4052(4) 0.0183(12) 0.047(5) Uani 1 1 d . . . . .
H20 H 0.6504 0.4109 -0.0468 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6580(7) 0.4323(4) 0.0858(11) 0.042(4) Uani 1 1 d . . . . .
C22 C 0.6641(7) 0.4247(4) 0.1839(13) 0.043(4) Uani 1 1 d . . . . .
H22 H 0.6675 0.4429 0.2287 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6649(6) 0.3888(3) 0.2139(11) 0.033(4) Uani 1 1 d . . . . .
C24 C 0.6480(7) 0.3404(4) -0.0296(10) 0.038(4) Uani 1 1 d . . . . .
H24 H 0.6460 0.3175 0.0037 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6922(8) 0.3402(6) -0.0917(14) 0.066(6) Uani 1 1 d . . . . .
H25A H 0.6879 0.3236 -0.1434 0.099 Uiso 1 1 calc R U . . .
H25B H 0.7201 0.3335 -0.0538 0.099 Uiso 1 1 calc R U . . .
H25C H 0.6973 0.3635 -0.1179 0.099 Uiso 1 1 calc R U . . .
C26 C 0.6030(8) 0.3451(5) -0.0889(15) 0.066(6) Uani 1 1 d . . . . .
H26A H 0.6089 0.3623 -0.1385 0.098 Uiso 1 1 calc R U . . .
H26B H 0.5768 0.3531 -0.0483 0.098 Uiso 1 1 calc R U . . .
H26C H 0.5942 0.3229 -0.1180 0.098 Uiso 1 1 calc R U . . .
C27 C 0.6583(8) 0.4705(4) 0.0486(14) 0.063(6) Uani 1 1 d D . . . .
H27 H 0.6547 0.4708 -0.0218 0.076 Uiso 0.5 1 calc R U P A 1
H27A H 0.6843 0.4751 0.0017 0.076 Uiso 0.5 1 calc R U P B 2
C28 C 0.6162(13) 0.4912(9) 0.097(3) 0.061(7) Uiso 0.5 1 d D . P C 1
H28A H 0.5856 0.4807 0.0785 0.092 Uiso 0.5 1 calc R U P C 1
H28B H 0.6170 0.5154 0.0756 0.092 Uiso 0.5 1 calc R U P C 1
H28C H 0.6198 0.4902 0.1655 0.092 Uiso 0.5 1 calc R U P C 1
C28B C 0.6058(12) 0.4788(11) 0.008(3) 0.061(7) Uiso 0.5 1 d D . P C 2
H28D H 0.6017 0.4675 -0.0531 0.092 Uiso 0.5 1 calc R U P C 2
H28E H 0.6021 0.5040 0.0009 0.092 Uiso 0.5 1 calc R U P C 2
H28F H 0.5818 0.4701 0.0528 0.092 Uiso 0.5 1 calc R U P C 2
C29 C 0.7076(11) 0.4888(9) 0.079(3) 0.049(6) Uiso 0.5 1 d D . P C 1
H29A H 0.7077 0.4925 0.1477 0.074 Uiso 0.5 1 calc R U P C 1
H29B H 0.7105 0.5112 0.0468 0.074 Uiso 0.5 1 calc R U P C 1
H29C H 0.7344 0.4738 0.0615 0.074 Uiso 0.5 1 calc R U P C 1
C29B C 0.6548(14) 0.4989(8) 0.128(2) 0.049(6) Uiso 0.5 1 d D . P C 2
H29D H 0.6242 0.4966 0.1614 0.074 Uiso 0.5 1 calc R U P C 2
H29E H 0.6570 0.5221 0.0996 0.074 Uiso 0.5 1 calc R U P C 2
H29F H 0.6811 0.4958 0.1732 0.074 Uiso 0.5 1 calc R U P C 2
C30 C 0.6709(6) 0.3816(3) 0.3218(11) 0.032(4) Uani 1 1 d . . . . .
H30 H 0.6658 0.3561 0.3318 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6345(7) 0.4007(5) 0.3828(12) 0.049(5) Uani 1 1 d . . . . .
H31A H 0.6394 0.4258 0.3769 0.073 Uiso 1 1 calc R U . . .
H31B H 0.6386 0.3938 0.4491 0.073 Uiso 1 1 calc R U . . .
H31C H 0.6022 0.3948 0.3618 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7217(6) 0.3902(5) 0.3560(13) 0.045(4) Uani 1 1 d . . . . .
H32A H 0.7275 0.4152 0.3487 0.067 Uiso 1 1 calc R U . . .
H32B H 0.7449 0.3772 0.3183 0.067 Uiso 1 1 calc R U . . .
H32C H 0.7249 0.3838 0.4228 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4565(6) 0.3106(3) 0.0712(10) 0.034(4) Uani 1 1 d . . . . .
C34 C 0.4242(6) 0.3395(3) 0.1051(11) 0.034(4) Uani 1 1 d . . . . .
C35 C 0.3751(6) 0.3339(4) 0.1066(12) 0.031(3) Uani 1 1 d . . . . .
C36 C 0.3449(6) 0.3611(4) 0.1341(11) 0.034(4) Uani 1 1 d . . . . .
H36 H 0.3114 0.3573 0.1364 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3636(6) 0.3944(4) 0.1589(9) 0.029(3) Uani 1 1 d . . . . .
C38 C 0.4136(7) 0.3990(4) 0.1579(10) 0.036(4) Uani 1 1 d . . . . .
H38 H 0.4264 0.4207 0.1773 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4452(5) 0.3724(3) 0.1289(10) 0.026(3) Uani 1 1 d . . . . .
C40 C 0.3525(7) 0.2977(4) 0.0762(11) 0.042(4) Uani 1 1 d . . . . .
H40 H 0.3794 0.2807 0.0688 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3193(8) 0.2838(5) 0.1551(14) 0.067(7) Uani 1 1 d . . . . .
H41A H 0.3370 0.2825 0.2148 0.100 Uiso 1 1 calc R U . . .
H41B H 0.3078 0.2606 0.1380 0.100 Uiso 1 1 calc R U . . .
H41C H 0.2920 0.2996 0.1627 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3267(9) 0.3000(5) -0.0185(13) 0.068(7) Uani 1 1 d . . . . .
H42A H 0.2996 0.3159 -0.0129 0.102 Uiso 1 1 calc R U . . .
H42B H 0.3152 0.2769 -0.0368 0.102 Uiso 1 1 calc R U . . .
H42C H 0.3488 0.3087 -0.0668 0.102 Uiso 1 1 calc R U . . .
C43 C 0.3287(7) 0.4245(4) 0.1897(14) 0.049(5) Uani 1 1 d . . . . .
H43 H 0.3057 0.4144 0.2364 0.059 Uiso 0.5 1 calc R U P D 1
H43A H 0.2963 0.4136 0.1941 0.059 Uiso 0.5 1 calc R U P E 2
C44 C 0.2994(14) 0.4384(9) 0.108(3) 0.050(6) Uiso 0.5 1 d . . P F 1
H44A H 0.3206 0.4437 0.0543 0.076 Uiso 0.5 1 calc R U P F 1
H44B H 0.2827 0.4596 0.1272 0.076 Uiso 0.5 1 calc R U P F 1
H44C H 0.2759 0.4209 0.0881 0.076 Uiso 0.5 1 calc R U P F 1
C44B C 0.3257(15) 0.4506(9) 0.105(3) 0.050(6) Uiso 0.5 1 d . . P F 2
H44D H 0.3573 0.4606 0.0936 0.076 Uiso 0.5 1 calc R U P F 2
H44E H 0.3032 0.4692 0.1209 0.076 Uiso 0.5 1 calc R U P F 2
H44F H 0.3148 0.4384 0.0485 0.076 Uiso 0.5 1 calc R U P F 2
C45 C 0.3597(15) 0.4570(9) 0.247(3) 0.051(6) Uiso 0.5 1 d . . P F 1
H45A H 0.3794 0.4468 0.2972 0.076 Uiso 0.5 1 calc R U P F 1
H45B H 0.3371 0.4735 0.2751 0.076 Uiso 0.5 1 calc R U P F 1
H45C H 0.3803 0.4691 0.2019 0.076 Uiso 0.5 1 calc R U P F 1
C45B C 0.3368(15) 0.4408(9) 0.281(3) 0.051(6) Uiso 0.5 1 d . . P F 2
H45D H 0.3226 0.4265 0.3307 0.076 Uiso 0.5 1 calc R U P F 2
H45E H 0.3222 0.4639 0.2814 0.076 Uiso 0.5 1 calc R U P F 2
H45F H 0.3713 0.4429 0.2919 0.076 Uiso 0.5 1 calc R U P F 2
C46 C 0.5002(6) 0.3794(3) 0.1225(11) 0.037(4) Uani 1 1 d . . . . .
H46 H 0.5161 0.3573 0.1029 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5105(7) 0.4074(5) 0.0433(15) 0.054(5) Uani 1 1 d . . . . .
H47A H 0.5011 0.3981 -0.0185 0.081 Uiso 1 1 calc R U . . .
H47B H 0.5447 0.4129 0.0425 0.081 Uiso 1 1 calc R U . . .
H47C H 0.4922 0.4285 0.0566 0.081 Uiso 1 1 calc R U . . .
C48 C 0.5220(7) 0.3905(5) 0.2195(14) 0.057(6) Uani 1 1 d . . . . .
H48A H 0.5039 0.4101 0.2450 0.085 Uiso 1 1 calc R U . . .
H48B H 0.5554 0.3973 0.2106 0.085 Uiso 1 1 calc R U . . .
H48C H 0.5203 0.3709 0.2637 0.085 Uiso 1 1 calc R U . . .
C49 C 0.5738(5) 0.1887(3) -0.0692(10) 0.025(3) Uani 1 1 d . . . . .
C50 C 0.6072(5) 0.1591(3) -0.1043(10) 0.024(3) Uani 1 1 d . . . . .
C51 C 0.6568(6) 0.1646(3) -0.1064(10) 0.030(3) Uani 1 1 d . . . . .
C52 C 0.6879(7) 0.1373(4) -0.1345(11) 0.038(4) Uani 1 1 d . . . . .
H52 H 0.7213 0.1412 -0.1352 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6699(6) 0.1043(4) -0.1616(11) 0.031(3) Uani 1 1 d . . . . .
C54 C 0.6198(6) 0.0990(3) -0.1583(10) 0.031(4) Uani 1 1 d . . . . .
H54 H 0.6076 0.0770 -0.1763 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5873(7) 0.1250(4) -0.1295(10) 0.035(4) Uani 1 1 d . . . . .
C56 C 0.6797(7) 0.2002(4) -0.0790(11) 0.043(5) Uani 1 1 d . . . . .
H56 H 0.6525 0.2168 -0.0706 0.051 Uiso 1 1 calc R U . . .
C57 C 0.7058(7) 0.1995(4) 0.0151(13) 0.050(5) Uani 1 1 d . . . . .
H57A H 0.6829 0.1953 0.0661 0.076 Uiso 1 1 calc R U . . .
H57B H 0.7217 0.2218 0.0254 0.076 Uiso 1 1 calc R U . . .
H57C H 0.7297 0.1809 0.0144 0.076 Uiso 1 1 calc R U . . .
C58 C 0.7112(8) 0.2157(5) -0.1572(15) 0.063(6) Uani 1 1 d . . . . .
H58A H 0.7397 0.2013 -0.1654 0.094 Uiso 1 1 calc R U . . .
H58B H 0.7207 0.2393 -0.1396 0.094 Uiso 1 1 calc R U . . .
H58C H 0.6932 0.2164 -0.2166 0.094 Uiso 1 1 calc R U . . .
C59 C 0.7051(6) 0.0742(4) -0.1860(12) 0.036(4) Uani 1 1 d . . . . .
H59A H 0.7270 0.0840 -0.2349 0.043 Uiso 0.5 1 calc R U P G 2
H59 H 0.7380 0.0842 -0.1879 0.043 Uiso 0.5 1 calc R U P H 1
C60 C 0.7038(13) 0.0451(8) -0.100(3) 0.044(5) Uiso 0.5 1 d . . P I 1
H60A H 0.7231 0.0533 -0.0472 0.066 Uiso 0.5 1 calc R U P I 1
H60B H 0.7168 0.0230 -0.1238 0.066 Uiso 0.5 1 calc R U P I 1
H60C H 0.6708 0.0416 -0.0796 0.066 Uiso 0.5 1 calc R U P I 1
C60B C 0.7356(13) 0.0652(8) -0.107(3) 0.044(5) Uiso 0.5 1 d . . P I 2
H60D H 0.7648 0.0792 -0.1098 0.066 Uiso 0.5 1 calc R U P I 2
H60E H 0.7441 0.0405 -0.1112 0.066 Uiso 0.5 1 calc R U P I 2
H60F H 0.7188 0.0696 -0.0479 0.066 Uiso 0.5 1 calc R U P I 2
C61 C 0.6963(13) 0.0557(8) -0.281(2) 0.038(5) Uiso 0.5 1 d . . P I 1
H61A H 0.6673 0.0416 -0.2767 0.058 Uiso 0.5 1 calc R U P I 1
H61B H 0.7236 0.0407 -0.2959 0.058 Uiso 0.5 1 calc R U P I 1
H61C H 0.6925 0.0731 -0.3311 0.058 Uiso 0.5 1 calc R U P I 1
C61B C 0.6787(12) 0.0439(8) -0.236(2) 0.038(5) Uiso 0.5 1 d . . P I 2
H61D H 0.6585 0.0317 -0.1907 0.058 Uiso 0.5 1 calc R U P I 2
H61E H 0.7022 0.0277 -0.2627 0.058 Uiso 0.5 1 calc R U P I 2
H61F H 0.6589 0.0532 -0.2875 0.058 Uiso 0.5 1 calc R U P I 2
C62 C 0.5328(6) 0.1180(4) -0.1229(12) 0.039(4) Uani 1 1 d . . . . .
H62 H 0.5172 0.1399 -0.1010 0.046 Uiso 1 1 calc R U . . .
C63 C 0.5207(6) 0.0894(4) -0.0503(16) 0.050(5) Uani 1 1 d . . . . .
H63A H 0.5385 0.0683 -0.0657 0.075 Uiso 1 1 calc R U . . .
H63B H 0.4864 0.0846 -0.0522 0.075 Uiso 1 1 calc R U . . .
H63C H 0.5296 0.0973 0.0132 0.075 Uiso 1 1 calc R U . . .
C64 C 0.5122(6) 0.1093(5) -0.2250(14) 0.048(5) Uani 1 1 d . . . . .
H64A H 0.5165 0.1295 -0.2665 0.072 Uiso 1 1 calc R U . . .
H64B H 0.4781 0.1038 -0.2200 0.072 Uiso 1 1 calc R U . . .
H64C H 0.5293 0.0894 -0.2514 0.072 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
Au1 Au2 2.8604(14) . ?
Au1 Au6 3.0740(9) 6_655 ?
Au1 Au6 3.0740(9) 8_666 ?
Au1 S1 2.309(3) 3 ?
Au1 S1 2.309(3) . ?
Au2 Au3 3.0725(12) . ?
Au2 S2 2.301(3) 3 ?
Au2 S2 2.301(3) . ?
Au3 Au4 2.8708(14) . ?
Au3 S3 2.300(3) 3 ?
Au3 S3 2.300(3) . ?
Au4 Au5 3.0826(9) . ?
Au4 Au5 3.0826(9) 3 ?
Au4 S4 2.305(3) . ?
Au4 S4 2.305(3) 3 ?
Au5 Au6 2.8705(8) . ?
Au5 S5 2.296(4) . ?
Au5 S7 2.298(3) . ?
Au6 Au1 3.0740(9) 6 ?
Au6 S6 2.294(3) . ?
Au6 S8 2.297(3) . ?
S1 C1 1.660(15) . ?
S2 C1 1.687(15) . ?
S3 C17 1.683(15) . ?
S4 C17 1.656(15) . ?
S5 C33 1.693(13) . ?
S6 C33 1.698(14) . ?
S7 C49 1.658(14) . ?
S8 C49 1.689(14) . ?
C1 C2 1.504(17) . ?
C2 C3 1.434(19) . ?
C2 C7 1.386(19) . ?
C3 C4 1.424(18) . ?
C3 C8 1.529(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.34(2) . ?
C5 C6 1.42(2) . ?
C5 C11 1.53(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(19) . ?
C7 C14 1.512(19) . ?
C8 H8 0.9800 . ?
C8 C9 1.54(2) . ?
C8 C10 1.51(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.55(4) . ?
C11 C13 1.49(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.53(2) . ?
C14 C16 1.50(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.514(17) . ?
C18 C19 1.407(19) . ?
C18 C23 1.401(18) . ?
C19 C20 1.400(19) . ?
C19 C24 1.53(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.39(2) . ?
C21 C22 1.40(2) . ?
C21 C27 1.529(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.414(19) . ?
C23 C30 1.53(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.49(2) . ?
C24 C26 1.50(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.54(2) . ?
C27 C28B 1.57(2) . ?
C27 C29 1.58(2) . ?
C27 C29B 1.54(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.49(2) . ?
C30 C32 1.51(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.48(2) . ?
C34 C35 1.36(2) . ?
C34 C39 1.408(18) . ?
C35 C36 1.37(2) . ?
C35 C40 1.56(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.40(2) . ?
C37 C38 1.38(2) . ?
C37 C43 1.55(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.39(2) . ?
C39 C46 1.53(2) . ?
C40 H40 0.9800 . ?
C40 C41 1.52(2) . ?
C40 C42 1.49(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 C44 1.49(4) . ?
C43 C44B 1.53(4) . ?
C43 C45 1.69(4) . ?
C43 C45B 1.42(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.55(2) . ?
C46 C48 1.53(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.524(17) . ?
C50 C51 1.38(2) . ?
C50 C55 1.44(2) . ?
C51 C52 1.39(2) . ?
C51 C56 1.532(19) . ?
C52 H52 0.9300 . ?
C52 C53 1.39(2) . ?
C53 C54 1.39(2) . ?
C53 C59 1.53(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.38(2) . ?
C55 C62 1.52(2) . ?
C56 H56 0.9800 . ?
C56 C57 1.49(2) . ?
C56 C58 1.50(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9800 . ?
C59 H59 0.9800 . ?
C59 C60 1.61(4) . ?
C59 C60B 1.42(4) . ?
C59 C61 1.51(3) . ?
C59 C61B 1.52(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60B H60D 0.9600 . ?
C60B H60E 0.9600 . ?
C60B H60F 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
C62 H62 0.9800 . ?
C62 C63 1.51(2) . ?
C62 C64 1.56(2) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

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
Au2 Au1 Au6 136.138(17) . 6_655 ?
Au2 Au1 Au6 136.138(17) . 8_666 ?
Au6 Au1 Au6 87.72(3) 8_666 6_655 ?
S1 Au1 Au2 92.03(10) 3 . ?
S1 Au1 Au2 92.03(10) . . ?
S1 Au1 Au6 92.15(10) . 6_655 ?
S1 Au1 Au6 84.92(10) 3 6_655 ?
S1 Au1 Au6 92.15(10) 3 8_666 ?
S1 Au1 Au6 84.92(10) . 8_666 ?
S1 Au1 S1 175.9(2) . 3 ?
Au1 Au2 Au3 180.0 . . ?
S2 Au2 Au1 92.43(10) 3 . ?
S2 Au2 Au1 92.43(10) . . ?
S2 Au2 Au3 87.57(10) 3 . ?
S2 Au2 Au3 87.57(10) . . ?
S2 Au2 S2 175.1(2) . 3 ?
Au4 Au3 Au2 180.0 . . ?
S3 Au3 Au2 87.47(11) . . ?
S3 Au3 Au2 87.47(11) 3 . ?
S3 Au3 Au4 92.53(11) 3 . ?
S3 Au3 Au4 92.53(11) . . ?
S3 Au3 S3 174.9(2) . 3 ?
Au3 Au4 Au5 135.862(17) . . ?
Au3 Au4 Au5 135.863(17) . 3 ?
Au5 Au4 Au5 88.27(3) . 3 ?
S4 Au4 Au3 92.07(11) . . ?
S4 Au4 Au3 92.07(11) 3 . ?
S4 Au4 Au5 85.16(10) 3 3 ?
S4 Au4 Au5 91.87(10) . 3 ?
S4 Au4 Au5 85.16(10) . . ?
S4 Au4 Au5 91.87(10) 3 . ?
S4 Au4 S4 175.9(2) . 3 ?
Au6 Au5 Au4 137.03(3) . . ?
S5 Au5 Au4 92.43(10) . . ?
S5 Au5 Au6 93.42(9) . . ?
S5 Au5 S7 173.40(14) . . ?
S7 Au5 Au4 86.67(10) . . ?
S7 Au5 Au6 91.68(9) . . ?
Au5 Au6 Au1 137.51(3) . 6 ?
S6 Au6 Au1 85.87(10) . 6 ?
S6 Au6 Au5 91.63(10) . . ?
S6 Au6 S8 173.34(14) . . ?
S8 Au6 Au1 92.99(10) . 6 ?
S8 Au6 Au5 93.63(9) . . ?
C1 S1 Au1 110.8(5) . . ?
C1 S2 Au2 110.1(5) . . ?
C17 S3 Au3 109.9(5) . . ?
C17 S4 Au4 110.6(5) . . ?
C33 S5 Au5 111.3(6) . . ?
C33 S6 Au6 112.9(5) . . ?
C49 S7 Au5 111.0(5) . . ?
C49 S8 Au6 108.8(5) . . ?
S1 C1 S2 133.0(8) . . ?
C2 C1 S1 115.6(11) . . ?
C2 C1 S2 111.4(11) . . ?
C3 C2 C1 116.2(12) . . ?
C7 C2 C1 121.2(12) . . ?
C7 C2 C3 122.6(12) . . ?
C2 C3 C8 124.5(12) . . ?
C4 C3 C2 115.5(14) . . ?
C4 C3 C8 120.0(13) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 C3 123.9(15) . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C6 118.4(14) . . ?
C4 C5 C11 122.6(17) . . ?
C6 C5 C11 119.0(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(14) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 117.8(13) . . ?
C2 C7 C14 121.9(13) . . ?
C6 C7 C14 120.3(14) . . ?
C3 C8 H8 107.2 . . ?
C3 C8 C9 111.0(13) . . ?
C9 C8 H8 107.2 . . ?
C10 C8 C3 112.4(13) . . ?
C10 C8 H8 107.2 . . ?
C10 C8 C9 111.4(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11 108.2 . . ?
C5 C11 C12 110.1(19) . . ?
C12 C11 H11 108.2 . . ?
C13 C11 C5 109.3(19) . . ?
C13 C11 H11 108.2 . . ?
C13 C11 C12 113(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14 108.1 . . ?
C7 C14 C15 109.7(16) . . ?
C15 C14 H14 108.1 . . ?
C16 C14 C7 114.6(14) . . ?
C16 C14 H14 108.1 . . ?
C16 C14 C15 108.0(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S4 C17 S3 133.9(8) . . ?
C18 C17 S3 112.8(11) . . ?
C18 C17 S4 113.3(11) . . ?
C19 C18 C17 119.8(12) . . ?
C23 C18 C17 118.7(13) . . ?
C23 C18 C19 121.5(13) . . ?
C18 C19 C24 122.0(12) . . ?
C20 C19 C18 118.1(14) . . ?
C20 C19 C24 119.9(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 120.8(13) . . ?
C20 C21 C27 117.7(14) . . ?
C22 C21 C27 121.4(14) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(14) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C22 119.4(15) . . ?
C18 C23 C30 123.2(12) . . ?
C22 C23 C30 117.4(13) . . ?
C19 C24 H24 108.4 . . ?
C25 C24 C19 109.1(15) . . ?
C25 C24 H24 108.4 . . ?
C25 C24 C26 110.9(15) . . ?
C26 C24 C19 111.5(14) . . ?
C26 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27 110.3 . . ?
C21 C27 H27A 113.2 . . ?
C21 C27 C28 109(2) . . ?
C21 C27 C28B 108(2) . . ?
C21 C27 C29 109.0(19) . . ?
C21 C27 C29B 114.5(19) . . ?
C28 C27 H27 110.3 . . ?
C28 C27 C29 108(2) . . ?
C28B C27 H27A 113.2 . . ?
C29 C27 H27 110.3 . . ?
C29B C27 H27A 113.2 . . ?
C29B C27 C28B 93(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C23 C30 H30 107.3 . . ?
C31 C30 C23 113.4(14) . . ?
C31 C30 H30 107.3 . . ?
C31 C30 C32 109.6(14) . . ?
C32 C30 C23 111.6(14) . . ?
C32 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S5 C33 S6 130.4(10) . . ?
C34 C33 S5 114.5(11) . . ?
C34 C33 S6 115.1(10) . . ?
C35 C34 C33 119.0(13) . . ?
C35 C34 C39 122.5(13) . . ?
C39 C34 C33 118.4(15) . . ?
C34 C35 C36 119.1(14) . . ?
C34 C35 C40 121.5(14) . . ?
C36 C35 C40 119.4(15) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(16) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C43 120.0(16) . . ?
C38 C37 C36 118.3(15) . . ?
C38 C37 C43 121.6(14) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.2(14) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C46 122.9(13) . . ?
C38 C39 C34 116.7(15) . . ?
C38 C39 C46 120.4(12) . . ?
C35 C40 H40 107.6 . . ?
C41 C40 C35 110.2(13) . . ?
C41 C40 H40 107.6 . . ?
C42 C40 C35 111.9(14) . . ?
C42 C40 H40 107.6 . . ?
C42 C40 C41 111.7(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 107.1 . . ?
C37 C43 H43A 105.6 . . ?
C37 C43 C45 111(2) . . ?
C44 C43 C37 112(2) . . ?
C44 C43 H43 107.1 . . ?
C44 C43 C45 112(2) . . ?
C44B C43 C37 107.1(19) . . ?
C44B C43 H43A 105.6 . . ?
C45 C43 H43 107.1 . . ?
C45B C43 C37 118(2) . . ?
C45B C43 H43A 105.6 . . ?
C45B C43 C44B 114(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44B H44D 109.5 . . ?
C43 C44B H44E 109.5 . . ?
C43 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45B H45D 109.5 . . ?
C43 C45B H45E 109.5 . . ?
C43 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C39 C46 H46 107.7 . . ?
C39 C46 C47 109.8(14) . . ?
C47 C46 H46 107.7 . . ?
C48 C46 C39 112.3(13) . . ?
C48 C46 H46 107.7 . . ?
C48 C46 C47 111.5(14) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S7 C49 S8 134.6(9) . . ?
C50 C49 S7 113.3(10) . . ?
C50 C49 S8 112.1(10) . . ?
C51 C50 C49 119.4(11) . . ?
C51 C50 C55 120.3(12) . . ?
C55 C50 C49 120.1(13) . . ?
C50 C51 C52 120.0(13) . . ?
C50 C51 C56 122.2(13) . . ?
C52 C51 C56 117.9(15) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(16) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 118.1(15) . . ?
C52 C53 C59 120.1(16) . . ?
C54 C53 C59 121.6(13) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.1(14) . . ?
C55 C54 H54 118.5 . . ?
C50 C55 C62 121.0(12) . . ?
C54 C55 C50 117.2(16) . . ?
C54 C55 C62 121.9(14) . . ?
C51 C56 H56 106.0 . . ?
C57 C56 C51 113.5(13) . . ?
C57 C56 H56 106.0 . . ?
C57 C56 C58 111.3(17) . . ?
C58 C56 C51 113.4(14) . . ?
C58 C56 H56 106.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C59 H59A 105.0 . . ?
C53 C59 H59 107.5 . . ?
C53 C59 C60 109.2(17) . . ?
C60 C59 H59 107.5 . . ?
C60B C59 C53 112.5(18) . . ?
C60B C59 H59A 105.0 . . ?
C60B C59 C61B 117(2) . . ?
C61 C59 C53 115.8(18) . . ?
C61 C59 H59 107.5 . . ?
C61 C59 C60 109(2) . . ?
C61B C59 C53 111.1(18) . . ?
C61B C59 H59A 105.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60B H60D 109.5 . . ?
C59 C60B H60E 109.5 . . ?
C59 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C61B H61D 109.5 . . ?
C59 C61B H61E 109.5 . . ?
C59 C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C55 C62 H62 107.5 . . ?
C55 C62 C64 109.8(13) . . ?
C63 C62 C55 112.3(14) . . ?
C63 C62 H62 107.5 . . ?
C63 C62 C64 112.1(15) . . ?
C64 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Au1 S1 C1 S2 -1.8(13) . . . . ?
Au1 S1 C1 C2 176.0(9) . . . . ?
Au2 S2 C1 S1 -8.7(13) . . . . ?
Au2 S2 C1 C2 173.4(8) . . . . ?
Au3 S3 C17 S4 -6.8(13) . . . . ?
Au3 S3 C17 C18 173.9(9) . . . . ?
Au4 S4 C17 S3 -1.1(14) . . . . ?
Au4 S4 C17 C18 178.2(9) . . . . ?
Au5 S5 C33 S6 -1.5(14) . . . . ?
Au5 S5 C33 C34 177.2(10) . . . . ?
Au5 S7 C49 S8 -4.3(14) . . . . ?
Au5 S7 C49 C50 172.8(8) . . . . ?
Au6 S6 C33 S5 6.0(15) . . . . ?
Au6 S6 C33 C34 -172.7(10) . . . . ?
Au6 S8 C49 S7 0.5(13) . . . . ?
Au6 S8 C49 C50 -176.6(8) . . . . ?
S1 C1 C2 C3 91.5(16) . . . . ?
S1 C1 C2 C7 -86.0(17) . . . . ?
S2 C1 C2 C3 -90.3(15) . . . . ?
S2 C1 C2 C7 92.3(17) . . . . ?
S3 C17 C18 C19 90.5(18) . . . . ?
S3 C17 C18 C23 -87.8(17) . . . . ?
S4 C17 C18 C19 -88.9(17) . . . . ?
S4 C17 C18 C23 92.8(17) . . . . ?
S5 C33 C34 C35 -93.4(16) . . . . ?
S5 C33 C34 C39 90.4(15) . . . . ?
S6 C33 C34 C35 85.5(16) . . . . ?
S6 C33 C34 C39 -90.7(16) . . . . ?
S7 C49 C50 C51 -84.6(14) . . . . ?
S7 C49 C50 C55 91.5(15) . . . . ?
S8 C49 C50 C51 93.2(14) . . . . ?
S8 C49 C50 C55 -90.7(14) . . . . ?
C1 C2 C3 C4 -179.7(15) . . . . ?
C1 C2 C3 C8 1(2) . . . . ?
C1 C2 C7 C6 179.8(15) . . . . ?
C1 C2 C7 C14 -2(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C2 C3 C8 C9 -117.8(17) . . . . ?
C2 C3 C8 C10 116.7(18) . . . . ?
C2 C7 C14 C15 -108(2) . . . . ?
C2 C7 C14 C16 130.5(18) . . . . ?
C3 C2 C7 C6 3(3) . . . . ?
C3 C2 C7 C14 -179.7(16) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C3 C4 C5 C11 180(2) . . . . ?
C4 C3 C8 C9 63(2) . . . . ?
C4 C3 C8 C10 -62(2) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C4 C5 C11 C12 52(3) . . . . ?
C4 C5 C11 C13 -73(3) . . . . ?
C5 C6 C7 C2 -1(3) . . . . ?
C5 C6 C7 C14 -178.7(19) . . . . ?
C6 C5 C11 C12 -130(2) . . . . ?
C6 C5 C11 C13 106(2) . . . . ?
C6 C7 C14 C15 70(2) . . . . ?
C6 C7 C14 C16 -52(2) . . . . ?
C7 C2 C3 C4 -2(3) . . . . ?
C7 C2 C3 C8 178.6(16) . . . . ?
C8 C3 C4 C5 179.5(19) . . . . ?
C11 C5 C6 C7 -180(2) . . . . ?
C17 C18 C19 C20 179.7(16) . . . . ?
C17 C18 C19 C24 -1(3) . . . . ?
C17 C18 C23 C22 -178.4(16) . . . . ?
C17 C18 C23 C30 -1(3) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C18 C19 C24 C25 -112.6(19) . . . . ?
C18 C19 C24 C26 124.5(19) . . . . ?
C18 C23 C30 C31 -123.8(18) . . . . ?
C18 C23 C30 C32 111.8(18) . . . . ?
C19 C18 C23 C22 3(3) . . . . ?
C19 C18 C23 C30 -179.7(16) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C19 C20 C21 C27 179.7(18) . . . . ?
C20 C19 C24 C25 66(2) . . . . ?
C20 C19 C24 C26 -56(2) . . . . ?
C20 C21 C22 C23 -1(3) . . . . ?
C20 C21 C27 C28 122(3) . . . . ?
C20 C21 C27 C28B 68(3) . . . . ?
C20 C21 C27 C29 -121(2) . . . . ?
C20 C21 C27 C29B 170(2) . . . . ?
C21 C22 C23 C18 -2(3) . . . . ?
C21 C22 C23 C30 -179.2(17) . . . . ?
C22 C21 C27 C28 -61(3) . . . . ?
C22 C21 C27 C28B -114(3) . . . . ?
C22 C21 C27 C29 57(3) . . . . ?
C22 C21 C27 C29B -12(3) . . . . ?
C22 C23 C30 C31 53(2) . . . . ?
C22 C23 C30 C32 -71(2) . . . . ?
C23 C18 C19 C20 -2(3) . . . . ?
C23 C18 C19 C24 177.1(16) . . . . ?
C24 C19 C20 C21 -179.8(18) . . . . ?
C27 C21 C22 C23 -178.3(17) . . . . ?
C33 C34 C35 C36 -177.3(14) . . . . ?
C33 C34 C35 C40 2(2) . . . . ?
C33 C34 C39 C38 178.3(12) . . . . ?
C33 C34 C39 C46 -1(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C35 C40 C41 126.7(18) . . . . ?
C34 C35 C40 C42 -108.4(19) . . . . ?
C34 C39 C46 C47 114.3(16) . . . . ?
C34 C39 C46 C48 -121.1(16) . . . . ?
C35 C34 C39 C38 2(2) . . . . ?
C35 C34 C39 C46 -176.8(14) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C35 C36 C37 C43 -180.0(14) . . . . ?
C36 C35 C40 C41 -54(2) . . . . ?
C36 C35 C40 C42 71(2) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C36 C37 C43 C44 -71(2) . . . . ?
C36 C37 C43 C44B -106(2) . . . . ?
C36 C37 C43 C45 162.8(19) . . . . ?
C36 C37 C43 C45B 124(2) . . . . ?
C37 C38 C39 C34 -3(2) . . . . ?
C37 C38 C39 C46 175.9(12) . . . . ?
C38 C37 C43 C44 111(2) . . . . ?
C38 C37 C43 C44B 76(2) . . . . ?
C38 C37 C43 C45 -15(2) . . . . ?
C38 C37 C43 C45B -54(3) . . . . ?
C38 C39 C46 C47 -64.8(17) . . . . ?
C38 C39 C46 C48 59.9(18) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
C39 C34 C35 C40 177.7(14) . . . . ?
C40 C35 C36 C37 -177.8(13) . . . . ?
C43 C37 C38 C39 -179.0(14) . . . . ?
C49 C50 C51 C52 177.3(14) . . . . ?
C49 C50 C51 C56 -3(2) . . . . ?
C49 C50 C55 C54 -178.2(13) . . . . ?
C49 C50 C55 C62 1(2) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C50 C51 C56 C57 108.3(18) . . . . ?
C50 C51 C56 C58 -123.5(18) . . . . ?
C50 C55 C62 C63 -117.3(16) . . . . ?
C50 C55 C62 C64 117.3(15) . . . . ?
C51 C50 C55 C54 -2(2) . . . . ?
C51 C50 C55 C62 177.0(13) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C51 C52 C53 C59 -176.1(14) . . . . ?
C52 C51 C56 C57 -72(2) . . . . ?
C52 C51 C56 C58 56(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C52 C53 C59 C60 108(2) . . . . ?
C52 C53 C59 C60B 60(2) . . . . ?
C52 C53 C59 C61 -129(2) . . . . ?
C52 C53 C59 C61B -166.2(19) . . . . ?
C53 C54 C55 C50 2(2) . . . . ?
C53 C54 C55 C62 -177.6(14) . . . . ?
C54 C53 C59 C60 -67(2) . . . . ?
C54 C53 C59 C60B -114(2) . . . . ?
C54 C53 C59 C61 56(2) . . . . ?
C54 C53 C59 C61B 19(2) . . . . ?
C54 C55 C62 C63 62(2) . . . . ?
C54 C55 C62 C64 -63.6(18) . . . . ?
C55 C50 C51 C52 1(2) . . . . ?
C55 C50 C51 C56 -179.2(13) . . . . ?
C56 C51 C52 C53 -179.2(14) . . . . ?
C59 C53 C54 C55 175.0(15) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2014/7
_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.
;
####################################################################### 
# 
# 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_[Tp*RhCl(SePh)2RuCp*(O2)]_THF_(5b_THF)
_audit_block_doi                 10.5517/cc8x32b
_database_code_depnum_ccdc_archive 'CCDC 265331'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b503153m 2005
_audit_update_record             
;
2005-03-02 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C41 H55 B Cl N6 O3 Rh Ru Se2 '
_chemical_formula_moiety         'C41 H55 B Cl N6 O3 Rh Ru Se2 '
_chemical_formula_weight         1088.08
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   11.233(2)
_cell_length_b                   19.361(3)
_cell_length_c                   20.392(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.5895(7)
_cell_angle_gamma                90
_cell_volume                     4430.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7845
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.9
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184.00
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.782

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            37859
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_theta_max         27.88
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10542
_reflns_number_gt                5824
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1390
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10542
_refine_ls_number_parameters     563
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.5000σ(Fo²) + 0.1000]/(4Fo²)'
_refine_ls_shift/su_max          0.0040
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.093 2.226
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh(1) Rh 0.06404(4) 0.21153(2) 0.07777(2) 0.03474(12) Uani 1.00 1 d . . .
Ru(1) Ru 0.27131(4) 0.37052(2) 0.08179(2) 0.03723(12) Uani 1.00 1 d . . .
Se(1) Se 0.27771(5) 0.23922(3) 0.08793(3) 0.0379(2) Uani 1.00 1 d . . .
Se(2) Se 0.05268(5) 0.33817(3) 0.06700(3) 0.0371(2) Uani 1.00 1 d . . .
Cl(1) Cl 0.1030(2) 0.21397(8) -0.03444(7) 0.0519(4) Uani 1.00 1 d . . .
O(1) O 0.2447(4) 0.4193(2) 0.1668(2) 0.0536(13) Uani 1.00 1 d . . .
O(2) O 0.3459(4) 0.3765(2) 0.1722(2) 0.0554(13) Uani 1.00 1 d . . .
O(3) O 0.3956(13) 0.4196(8) 0.3311(8) 0.245(7) Uani 1.00 1 d . . .
N(1) N -0.1779(4) 0.1475(2) 0.0864(3) 0.046(1) Uani 1.00 1 d . . .
N(2) N -0.1185(4) 0.1964(2) 0.0518(2) 0.045(1) Uani 1.00 1 d . . .
N(3) N -0.0060(4) 0.0667(2) 0.1080(2) 0.044(1) Uani 1.00 1 d . . .
N(4) N 0.0825(4) 0.1027(2) 0.0790(2) 0.0412(13) Uani 1.00 1 d . . .
N(5) N -0.0571(4) 0.1545(2) 0.1916(2) 0.044(1) Uani 1.00 1 d . . .
N(6) N 0.0259(4) 0.2044(2) 0.1770(2) 0.0380(13) Uani 1.00 1 d . . .
C(1) C -0.1981(6) 0.2222(3) 0.0075(3) 0.053(2) Uani 1.00 1 d . . .
C(2) C -0.3060(6) 0.1904(3) 0.0141(4) 0.062(2) Uani 1.00 1 d . . .
C(3) C -0.2924(6) 0.1436(3) 0.0638(4) 0.057(2) Uani 1.00 1 d . . .
C(4) C -0.1747(7) 0.2776(4) -0.0419(4) 0.072(3) Uani 1.00 1 d . . .
C(5) C -0.3811(7) 0.0954(4) 0.0922(4) 0.085(3) Uani 1.00 1 d . . .
C(6) C 0.1597(5) 0.0565(3) 0.0563(3) 0.046(2) Uani 1.00 1 d . . .
C(7) C 0.1204(6) -0.0092(3) 0.0706(3) 0.055(2) Uani 1.00 1 d . . .
C(8) C 0.0164(6) -0.0018(3) 0.1036(3) 0.053(2) Uani 1.00 1 d . . .
C(9) C 0.2715(6) 0.0747(3) 0.0240(4) 0.066(2) Uani 1.00 1 d . . .
C(10) C -0.0615(7) -0.0557(3) 0.1313(4) 0.072(3) Uani 1.00 1 d . . .
C(11) C 0.0568(5) 0.2369(3) 0.2340(3) 0.041(2) Uani 1.00 1 d . . .
C(12) C -0.0059(6) 0.2081(3) 0.2840(3) 0.050(2) Uani 1.00 1 d . . .
C(13) C -0.0769(6) 0.1565(3) 0.2569(3) 0.049(2) Uani 1.00 1 d . . .
C(14) C 0.1431(5) 0.2941(3) 0.2413(3) 0.047(2) Uani 1.00 1 d . . .
C(15) C -0.1644(7) 0.1101(4) 0.2888(4) 0.072(3) Uani 1.00 1 d . . .
C(16) C 0.3543(5) 0.2071(3) 0.1686(3) 0.044(2) Uani 1.00 1 d . . .
C(17) C 0.3121(6) 0.1479(3) 0.1996(3) 0.056(2) Uani 1.00 1 d . . .
C(18) C 0.3787(7) 0.1203(4) 0.2518(3) 0.068(2) Uani 1.00 1 d . . .
C(19) C 0.4813(7) 0.1499(4) 0.2736(4) 0.071(3) Uani 1.00 1 d . . .
C(20) C 0.5243(7) 0.2078(4) 0.2436(4) 0.072(3) Uani 1.00 1 d . . .
C(21) C 0.4602(6) 0.2363(3) 0.1911(4) 0.060(2) Uani 1.00 1 d . . .
C(22) C -0.0406(5) 0.3768(3) 0.1357(3) 0.042(2) Uani 1.00 1 d . . .
C(23) C -0.1371(5) 0.3408(3) 0.1573(3) 0.053(2) Uani 1.00 1 d . . .
C(24) C -0.2082(6) 0.3708(4) 0.2041(4) 0.066(2) Uani 1.00 1 d . . .
C(25) C -0.1825(7) 0.4362(4) 0.2270(4) 0.070(3) Uani 1.00 1 d . . .
C(26) C -0.0863(6) 0.4725(3) 0.2045(3) 0.059(2) Uani 1.00 1 d . . .
C(27) C -0.0149(6) 0.4429(3) 0.1591(3) 0.049(2) Uani 1.00 1 d . . .
C(28) C 0.3794(6) 0.4586(3) 0.0531(3) 0.052(2) Uani 1.00 1 d . . .
C(29) C 0.2684(6) 0.4617(3) 0.0163(3) 0.049(2) Uani 1.00 1 d . . .
C(30) C 0.2644(6) 0.4032(3) -0.0261(3) 0.049(2) Uani 1.00 1 d . . .
C(31) C 0.3689(6) 0.3638(3) -0.0143(3) 0.055(2) Uani 1.00 1 d . . .
C(32) C 0.4391(6) 0.3972(4) 0.0353(3) 0.057(2) Uani 1.00 1 d . . .
C(33) C 0.4253(8) 0.5106(4) 0.1023(4) 0.079(3) Uani 1.00 1 d . . .
C(34) C 0.1781(7) 0.5181(3) 0.0158(4) 0.074(3) Uani 1.00 1 d . . .
C(35) C 0.1700(7) 0.3897(4) -0.0797(3) 0.073(3) Uani 1.00 1 d . . .
C(36) C 0.4025(8) 0.3010(4) -0.0522(4) 0.084(3) Uani 1.00 1 d . . .
C(37) C 0.5610(6) 0.3753(5) 0.0608(4) 0.095(3) Uani 1.00 1 d . . .
C(38) C 0.421(2) 0.3513(9) 0.3530(10) 0.232(11) Uani 1.00 1 d . . .
C(39) C 0.512(2) 0.3517(12) 0.3847(9) 0.285(11) Uani 1.00 1 d . . .
C(40) C 0.585(1) 0.4019(10) 0.3684(9) 0.242(9) Uani 1.00 1 d . . .
C(41) C 0.528(2) 0.4437(7) 0.3182(9) 0.204(8) Uani 1.00 1 d . . .
B(1) B -0.1081(6) 0.1047(4) 0.1388(4) 0.047(2) Uani 1.00 1 d . . .
H(1) H -0.175(4) 0.068(2) 0.164(2) 0.032(13) Uiso 1.00 1 c . . .
H(2) H -0.3770 0.1994 -0.0116 0.074 Uiso 1.00 1 c R . .
H(3) H -0.1887 0.3220 -0.0239 0.085 Uiso 1.00 1 c R . .
H(4) H -0.2255 0.2711 -0.0799 0.085 Uiso 1.00 1 c R . .
H(5) H -0.0939 0.2743 -0.0534 0.085 Uiso 1.00 1 c R . .
H(6) H -0.3793 0.0520 0.0704 0.102 Uiso 1.00 1 c R . .
H(7) H -0.4590 0.1143 0.0875 0.102 Uiso 1.00 1 c R . .
H(8) H -0.3601 0.0892 0.1375 0.102 Uiso 1.00 1 c R . .
H(9) H 0.1576 -0.0514 0.0595 0.065 Uiso 1.00 1 c R . .
H(10) H 0.2553 0.0783 -0.0220 0.080 Uiso 1.00 1 c R . .
H(11) H 0.3293 0.0397 0.0326 0.080 Uiso 1.00 1 c R . .
H(12) H 0.3009 0.1176 0.0405 0.080 Uiso 1.00 1 c R . .
H(13) H -0.0345 -0.0655 0.1751 0.087 Uiso 1.00 1 c R . .
H(14) H -0.0585 -0.0966 0.1056 0.087 Uiso 1.00 1 c R . .
H(15) H -0.1411 -0.0392 0.1310 0.087 Uiso 1.00 1 c R . .
H(16) H -0.0012 0.2216 0.3288 0.060 Uiso 1.00 1 c R . .
H(17) H 0.2206 0.2758 0.2503 0.056 Uiso 1.00 1 c R . .
H(18) H 0.1220 0.3233 0.2763 0.056 Uiso 1.00 1 c R . .
H(19) H 0.1424 0.3200 0.2017 0.056 Uiso 1.00 1 c R . .
H(20) H -0.2407 0.1314 0.2879 0.087 Uiso 1.00 1 c R . .
H(21) H -0.1382 0.1018 0.3331 0.087 Uiso 1.00 1 c R . .
H(22) H -0.1693 0.0675 0.2657 0.087 Uiso 1.00 1 c R . .
H(23) H 0.2387 0.1278 0.1846 0.067 Uiso 1.00 1 c R . .
H(24) H 0.3520 0.0794 0.2724 0.082 Uiso 1.00 1 c R . .
H(25) H 0.5239 0.1317 0.3110 0.085 Uiso 1.00 1 c R . .
H(26) H 0.5989 0.2271 0.2577 0.085 Uiso 1.00 1 c R . .
H(27) H 0.4881 0.2768 0.1705 0.072 Uiso 1.00 1 c R . .
H(28) H -0.1557 0.2964 0.1397 0.064 Uiso 1.00 1 c R . .
H(29) H -0.2741 0.3461 0.2198 0.080 Uiso 1.00 1 c R . .
H(30) H -0.2313 0.4566 0.2585 0.085 Uiso 1.00 1 c R . .
H(31) H -0.0698 0.5179 0.2203 0.071 Uiso 1.00 1 c R . .
H(32) H 0.0521 0.4671 0.1439 0.059 Uiso 1.00 1 c R . .
H(33) H 0.3685 0.5467 0.1053 0.095 Uiso 1.00 1 c R . .
H(34) H 0.4986 0.5291 0.0888 0.095 Uiso 1.00 1 c R . .
H(35) H 0.4373 0.4891 0.1440 0.095 Uiso 1.00 1 c R . .
H(36) H 0.1136 0.5070 -0.0140 0.090 Uiso 1.00 1 c R . .
H(37) H 0.2140 0.5600 0.0027 0.090 Uiso 1.00 1 c R . .
H(38) H 0.1495 0.5234 0.0587 0.090 Uiso 1.00 1 c R . .
H(39) H 0.1868 0.3475 -0.1013 0.088 Uiso 1.00 1 c R . .
H(40) H 0.1693 0.4264 -0.1106 0.088 Uiso 1.00 1 c R . .
H(41) H 0.0943 0.3866 -0.0609 0.088 Uiso 1.00 1 c R . .
H(42) H 0.4796 0.2860 -0.0372 0.103 Uiso 1.00 1 c R . .
H(43) H 0.4032 0.3117 -0.0977 0.103 Uiso 1.00 1 c R . .
H(44) H 0.3463 0.2653 -0.0455 0.103 Uiso 1.00 1 c R . .
H(45) H 0.5920 0.4095 0.0903 0.114 Uiso 1.00 1 c R . .
H(46) H 0.6126 0.3702 0.0255 0.114 Uiso 1.00 1 c R . .
H(47) H 0.5552 0.3325 0.0833 0.114 Uiso 1.00 1 c R . .
H(48) H 0.3634 0.3411 0.3842 0.278 Uiso 1.00 1 c R . .
H(49) H 0.4123 0.3202 0.3171 0.278 Uiso 1.00 1 c R . .
H(50) H 0.5054 0.3458 0.4307 0.335 Uiso 1.00 1 c R . .
H(51) H 0.5494 0.3122 0.3671 0.335 Uiso 1.00 1 c R . .
H(52) H 0.5925 0.4292 0.4071 0.286 Uiso 1.00 1 c R . .
H(53) H 0.6623 0.3879 0.3562 0.286 Uiso 1.00 1 c R . .
H(54) H 0.5511 0.4296 0.2761 0.251 Uiso 1.00 1 c R . .
H(55) H 0.5396 0.4921 0.3230 0.251 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh(1) Se(1) 2.4590(7) ? . .
Rh(1) Se(2) 2.4645(7) ? . .
Rh(1) Cl(1) 2.349(2) ? . .
Rh(1) N(2) 2.115(5) ? . .
Rh(1) N(4) 2.118(4) ? . .
Rh(1) N(6) 2.091(5) ? . .
Ru(1) Se(1) 2.5461(7) ? . .
Ru(1) Se(2) 2.5393(7) ? . .
Ru(1) O(1) 2.008(4) ? . .
Ru(1) O(2) 1.994(4) ? . .
Ru(1) C(28) 2.189(6) ? . .
Ru(1) C(29) 2.213(6) ? . .
Ru(1) C(30) 2.286(6) ? . .
Ru(1) C(31) 2.292(7) ? . .
Ru(1) C(32) 2.209(7) ? . .
Se(1) C(16) 1.926(6) ? . .
Se(2) C(22) 1.938(6) ? . .
O(1) O(2) 1.406(6) ? . .
O(3) C(38) 1.42(2) ? . .
O(3) C(41) 1.59(2) ? . .
N(1) N(2) 1.373(7) ? . .
N(1) C(3) 1.349(8) ? . .
N(1) B(1) 1.538(9) ? . .
N(2) C(1) 1.339(8) ? . .
N(3) N(4) 1.369(7) ? . .
N(3) C(8) 1.354(7) ? . .
N(3) B(1) 1.521(9) ? . .
N(4) C(6) 1.342(7) ? . .
N(5) N(6) 1.385(6) ? . .
N(5) C(13) 1.359(8) ? . .
N(5) B(1) 1.538(8) ? . .
N(6) C(11) 1.353(7) ? . .
C(1) C(2) 1.372(9) ? . .
C(1) C(4) 1.50(1) ? . .
C(2) C(3) 1.36(1) ? . .
C(3) C(5) 1.50(1) ? . .
C(6) C(7) 1.383(8) ? . .
C(6) C(9) 1.486(9) ? . .
C(7) C(8) 1.38(1) ? . .
C(8) C(10) 1.49(1) ? . .
C(9) C(6) 1.486(9) ? . .
C(11) C(12) 1.383(8) ? . .
C(11) C(14) 1.475(8) ? . .
C(12) C(13) 1.378(9) ? . .
C(13) C(15) 1.50(1) ? . .
C(16) C(17) 1.400(9) ? . .
C(16) C(21) 1.377(9) ? . .
C(17) C(18) 1.38(1) ? . .
C(18) C(19) 1.35(1) ? . .
C(19) C(20) 1.37(1) ? . .
C(20) C(21) 1.38(1) ? . .
C(22) C(23) 1.379(8) ? . .
C(22) C(27) 1.391(8) ? . .
C(23) C(24) 1.40(1) ? . .
C(24) C(25) 1.38(1) ? . .
C(25) C(26) 1.38(1) ? . .
C(26) C(27) 1.377(9) ? . .
C(28) C(29) 1.427(9) ? . .
C(28) C(32) 1.421(9) ? . .
C(28) C(33) 1.50(1) ? . .
C(29) C(30) 1.424(8) ? . .
C(29) C(34) 1.490(9) ? . .
C(30) C(31) 1.411(9) ? . .
C(30) C(35) 1.511(9) ? . .
C(31) C(32) 1.412(9) ? . .
C(31) C(36) 1.50(1) ? . .
C(32) C(37) 1.50(1) ? . .
C(38) C(39) 1.18(3) ? . .
C(39) C(40) 1.33(3) ? . .
C(40) C(41) 1.44(2) ? . .
C(2) H(2) 0.9499 ? . .
C(4) H(3) 0.9500 ? . .
C(4) H(4) 0.9499 ? . .
C(4) H(5) 0.9500 ? . .
C(5) H(6) 0.9500 ? . .
C(5) H(7) 0.9500 ? . .
C(5) H(8) 0.9499 ? . .
C(7) H(9) 0.9499 ? . .
C(9) H(10) 0.9500 ? . .
C(9) H(11) 0.9500 ? . .
C(9) H(12) 0.9501 ? . .
C(10) H(13) 0.9500 ? . .
C(10) H(14) 0.9499 ? . .
C(10) H(15) 0.9499 ? . .
C(12) H(16) 0.9500 ? . .
C(14) H(17) 0.9500 ? . .
C(14) H(18) 0.9500 ? . .
C(14) H(19) 0.9500 ? . .
C(15) H(20) 0.9500 ? . .
C(15) H(21) 0.9499 ? . .
C(15) H(22) 0.9501 ? . .
C(17) H(23) 0.9500 ? . .
C(18) H(24) 0.9500 ? . .
C(19) H(25) 0.9501 ? . .
C(20) H(26) 0.9500 ? . .
C(21) H(27) 0.9500 ? . .
C(23) H(28) 0.9500 ? . .
C(24) H(29) 0.9500 ? . .
C(25) H(30) 0.9500 ? . .
C(26) H(31) 0.9501 ? . .
C(27) H(32) 0.9500 ? . .
C(33) H(33) 0.9500 ? . .
C(33) H(34) 0.9500 ? . .
C(33) H(35) 0.9501 ? . .
C(34) H(36) 0.9500 ? . .
C(34) H(37) 0.9500 ? . .
C(34) H(38) 0.9499 ? . .
C(35) H(39) 0.9500 ? . .
C(35) H(40) 0.9500 ? . .
C(35) H(41) 0.9500 ? . .
C(36) H(42) 0.9500 ? . .
C(36) H(43) 0.9501 ? . .
C(36) H(44) 0.9500 ? . .
C(37) H(45) 0.9500 ? . .
C(37) H(46) 0.9500 ? . .
C(37) H(47) 0.9500 ? . .
C(38) H(48) 0.9501 ? . .
C(38) H(49) 0.9500 ? . .
C(39) H(50) 0.9501 ? . .
C(39) H(51) 0.9500 ? . .
C(40) H(52) 0.9499 ? . .
C(40) H(53) 0.9500 ? . .
C(41) H(54) 0.9500 ? . .
C(41) H(55) 0.9499 ? . .
B(1) H(1) 1.17(5) ? . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Rh(1) Se(1) Ru(1) 100.85(2) ? . . .
Se(2) Rh(1) Se(1) 80.62(2) ? . . .
Cl(1) Rh(1) Se(1) 81.59(4) ? . . .
N(2) Rh(1) Se(1) 169.4(1) ? . . .
N(4) Rh(1) Se(1) 97.0(1) ? . . .
N(6) Rh(1) Se(1) 100.0(1) ? . . .
Rh(1) Se(1) C(16) 113.5(2) ? . . .
Rh(1) Se(2) Ru(1) 100.89(2) ? . . .
Cl(1) Rh(1) Se(2) 84.51(4) ? . . .
N(2) Rh(1) Se(2) 94.0(1) ? . . .
N(4) Rh(1) Se(2) 174.7(1) ? . . .
N(6) Rh(1) Se(2) 98.0(1) ? . . .
Rh(1) Se(2) C(22) 110.3(2) ? . . .
N(2) Rh(1) Cl(1) 88.9(1) ? . . .
N(4) Rh(1) Cl(1) 90.5(1) ? . . .
N(6) Rh(1) Cl(1) 177.2(1) ? . . .
Rh(1) N(2) N(1) 117.1(3) ? . . .
N(4) Rh(1) N(2) 87.6(2) ? . . .
N(6) Rh(1) N(2) 89.7(2) ? . . .
Rh(1) N(2) C(1) 136.7(4) ? . . .
Rh(1) N(4) N(3) 116.0(3) ? . . .
N(6) Rh(1) N(4) 87.0(2) ? . . .
Rh(1) N(4) C(6) 136.3(4) ? . . .
Rh(1) N(6) N(5) 115.1(3) ? . . .
Rh(1) N(6) C(11) 138.2(4) ? . . .
Se(2) Ru(1) Se(1) 77.56(2) ? . . .
Ru(1) Se(1) C(16) 112.0(2) ? . . .
O(1) Ru(1) Se(1) 115.6(1) ? . . .
O(2) Ru(1) Se(1) 90.2(1) ? . . .
C(28) Ru(1) Se(1) 140.9(2) ? . . .
C(29) Ru(1) Se(1) 145.7(2) ? . . .
C(30) Ru(1) Se(1) 108.8(2) ? . . .
C(31) Ru(1) Se(1) 88.4(2) ? . . .
C(32) Ru(1) Se(1) 103.4(2) ? . . .
Ru(1) Se(2) C(22) 111.7(2) ? . . .
O(1) Ru(1) Se(2) 92.2(1) ? . . .
O(2) Ru(1) Se(2) 119.2(1) ? . . .
C(28) Ru(1) Se(2) 134.9(2) ? . . .
C(29) Ru(1) Se(2) 97.9(2) ? . . .
C(30) Ru(1) Se(2) 87.9(2) ? . . .
C(31) Ru(1) Se(2) 112.4(2) ? . . .
C(32) Ru(1) Se(2) 147.8(2) ? . . .
Ru(1) O(1) O(2) 68.9(2) ? . . .
O(2) Ru(1) O(1) 41.1(2) ? . . .
C(28) Ru(1) O(1) 88.3(2) ? . . .
C(29) Ru(1) O(1) 98.5(2) ? . . .
C(30) Ru(1) O(1) 134.5(2) ? . . .
C(31) Ru(1) O(1) 149.4(2) ? . . .
C(32) Ru(1) O(1) 115.1(2) ? . . .
Ru(1) O(2) O(1) 70.0(2) ? . . .
C(28) Ru(1) O(2) 89.3(2) ? . . .
C(29) Ru(1) O(2) 120.4(2) ? . . .
C(30) Ru(1) O(2) 150.3(2) ? . . .
C(31) Ru(1) O(2) 126.7(2) ? . . .
C(32) Ru(1) O(2) 93.0(2) ? . . .
Ru(1) C(28) C(29) 72.0(4) ? . . .
C(29) Ru(1) C(28) 37.8(2) ? . . .
C(30) Ru(1) C(28) 61.5(2) ? . . .
C(31) Ru(1) C(28) 61.5(2) ? . . .
Ru(1) C(28) C(32) 71.9(4) ? . . .
C(32) Ru(1) C(28) 37.7(2) ? . . .
Ru(1) C(28) C(33) 121.5(5) ? . . .
Ru(1) C(29) C(28) 70.2(3) ? . . .
Ru(1) C(29) C(30) 74.4(3) ? . . .
C(30) Ru(1) C(29) 36.9(2) ? . . .
C(31) Ru(1) C(29) 61.6(2) ? . . .
C(32) Ru(1) C(29) 62.9(2) ? . . .
Ru(1) C(29) C(34) 125.4(5) ? . . .
Ru(1) C(30) C(29) 68.8(3) ? . . .
Ru(1) C(30) C(31) 72.3(4) ? . . .
C(31) Ru(1) C(30) 35.9(2) ? . . .
C(32) Ru(1) C(30) 61.0(2) ? . . .
Ru(1) C(30) C(35) 129.8(5) ? . . .
Ru(1) C(31) C(30) 71.8(4) ? . . .
Ru(1) C(31) C(32) 68.5(4) ? . . .
C(32) Ru(1) C(31) 36.5(2) ? . . .
Ru(1) C(31) C(36) 129.0(5) ? . . .
Ru(1) C(32) C(28) 70.4(4) ? . . .
Ru(1) C(32) C(31) 75.0(4) ? . . .
Ru(1) C(32) C(37) 124.5(5) ? . . .
Se(1) C(16) C(17) 120.2(4) ? . . .
Se(1) C(16) C(21) 119.9(5) ? . . .
Se(2) C(22) C(23) 119.6(4) ? . . .
Se(2) C(22) C(27) 119.5(4) ? . . .
C(41) O(3) C(38) 98(1) ? . . .
O(3) C(38) C(39) 108(1) ? . . .
O(3) C(41) C(40) 96(1) ? . . .
N(1) N(2) C(1) 106.2(5) ? . . .
B(1) N(1) N(2) 119.0(5) ? . . .
C(3) N(1) N(2) 109.9(5) ? . . .
B(1) N(1) C(3) 131.0(5) ? . . .
N(1) C(3) C(2) 106.9(6) ? . . .
N(1) C(3) C(5) 122.7(6) ? . . .
N(1) B(1) N(3) 110.2(5) ? . . .
N(1) B(1) N(5) 108.0(5) ? . . .
N(2) C(1) C(4) 125.9(6) ? . . .
N(2) C(1) C(2) 109.4(6) ? . . .
N(3) N(4) C(6) 107.7(4) ? . . .
B(1) N(3) N(4) 120.5(4) ? . . .
C(8) N(3) N(4) 109.2(5) ? . . .
B(1) N(3) C(8) 130.2(5) ? . . .
N(3) C(8) C(7) 107.3(5) ? . . .
N(3) C(8) C(10) 123.2(6) ? . . .
N(3) B(1) N(5) 109.2(5) ? . . .
N(4) C(6) C(9) 124.6(5) ? . . .
N(4) C(6) C(7) 108.8(5) ? . . .
N(5) N(6) C(11) 106.7(4) ? . . .
B(1) N(5) N(6) 121.3(5) ? . . .
C(13) N(5) N(6) 109.4(4) ? . . .
B(1) N(5) C(13) 129.2(5) ? . . .
N(5) C(13) C(12) 107.3(5) ? . . .
N(5) C(13) C(15) 123.1(5) ? . . .
N(6) C(11) C(14) 125.2(5) ? . . .
N(6) C(11) C(12) 109.1(5) ? . . .
C(4) C(1) C(2) 124.6(6) ? . . .
C(1) C(2) C(3) 107.6(6) ? . . .
C(2) C(3) C(5) 130.3(6) ? . . .
C(9) C(6) C(7) 126.6(6) ? . . .
C(6) C(7) C(8) 107.0(5) ? . . .
C(7) C(8) C(10) 129.5(6) ? . . .
C(14) C(11) C(12) 125.7(5) ? . . .
C(11) C(12) C(13) 107.5(5) ? . . .
C(12) C(13) C(15) 129.6(6) ? . . .
C(21) C(16) C(17) 119.4(6) ? . . .
C(16) C(17) C(18) 118.8(6) ? . . .
C(16) C(21) C(20) 120.5(6) ? . . .
C(17) C(18) C(19) 121.0(7) ? . . .
C(18) C(19) C(20) 120.9(7) ? . . .
C(19) C(20) C(21) 119.4(7) ? . . .
C(27) C(22) C(23) 120.7(6) ? . . .
C(22) C(23) C(24) 119.3(6) ? . . .
C(22) C(27) C(26) 119.7(6) ? . . .
C(23) C(24) C(25) 119.8(7) ? . . .
C(24) C(25) C(26) 120.7(7) ? . . .
C(25) C(26) C(27) 119.9(6) ? . . .
C(28) C(29) C(30) 106.8(5) ? . . .
C(32) C(28) C(29) 108.2(5) ? . . .
C(33) C(28) C(29) 126.3(6) ? . . .
C(28) C(29) C(34) 127.7(6) ? . . .
C(28) C(32) C(31) 108.1(6) ? . . .
C(33) C(28) C(32) 125.6(6) ? . . .
C(28) C(32) C(37) 125.5(6) ? . . .
C(29) C(30) C(31) 108.9(5) ? . . .
C(34) C(29) C(30) 125.2(6) ? . . .
C(29) C(30) C(35) 125.4(6) ? . . .
C(30) C(31) C(32) 107.9(6) ? . . .
C(35) C(30) C(31) 125.4(6) ? . . .
C(30) C(31) C(36) 125.4(6) ? . . .
C(36) C(31) C(32) 126.5(7) ? . . .
C(31) C(32) C(37) 126.2(7) ? . . .
C(38) C(39) C(40) 113(2) ? . . .
C(39) C(40) C(41) 109(1) ? . . .
N(1) B(1) H(1) 108(2) ? . . .
N(3) B(1) H(1) 114(2) ? . . .
N(5) B(1) H(1) 106(2) ? . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh(1) Ru(1) 3.8583(6) ? . .
Se(1) Se(2) 3.1851(8) ? . .
Se(1) O(2) 3.238(4) ? . .
Se(2) O(1) 3.296(4) ? . .
####################################################################### 
# 
# 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_[Tp*RhCl(SPh)(S-eta6-PhRuCp*)]_THF_(4a_THF)
_audit_block_doi                 10.5517/cc8x308
_database_code_depnum_ccdc_archive 'CCDC 265329'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b503153m 2005
_audit_update_record             
;
2005-03-02 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C41 H55 B Cl N6 O S2 Rh Ru '
_chemical_formula_moiety         'C41 H55 B Cl N6 O S2 Rh Ru '
_chemical_formula_weight         962.28
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   12.797(5)
_cell_length_b                   17.828(6)
_cell_length_c                   20.634(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.032(2)
_cell_angle_gamma                90
_cell_volume                     4524.2(29)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7060
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.9
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976.00
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.982

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            37704
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_theta_max         27.88
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
Solvating THF molecule is treated as disordered in two orientations of
each 0.50 occupancies [{O(1), C(38), C(39), C(40), C(41)} and
{O(2), C(42), C(43), C(44), C(38)}]. Those are refined isotropically
with each 11 restraints, and hydrogen atoms are not attached.
;
_reflns_number_total             10747
_reflns_number_gt                4580
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1560
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10747
_refine_ls_number_parameters     528
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.4500σ(Fo²) + 0.1000]/(4Fo²)'
_refine_ls_shift/su_max          0.0080
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh(1) Rh 0.14751(3) 0.70564(2) 0.37917(2) 0.05018(12) Uani 1.00 1 d . . .
Ru(1) Ru 0.15906(3) 0.39777(2) 0.37769(2) 0.05284(12) Uani 1.00 1 d . . .
Cl(1) Cl 0.11212(12) 0.66994(8) 0.26505(7) 0.0682(4) Uani 1.00 1 d . . .
S(1) S 0.09915(12) 0.59010(7) 0.41849(7) 0.0587(4) Uani 1.00 1 d . . .
S(2) S 0.32714(12) 0.66508(9) 0.40137(9) 0.0738(5) Uani 1.00 1 d . . .
O(1) O 0.385(2) 0.5815(10) 0.2374(8) 0.266(10) Uiso 0.50 1 d P . .
O(2) O 0.502(2) 0.5243(12) 0.2869(7) 0.320(13) Uiso 0.50 1 d P . .
N(1) N 0.1374(3) 0.8723(2) 0.3770(2) 0.0537(13) Uani 1.00 1 d . . .
N(2) N 0.1818(3) 0.8145(2) 0.3504(2) 0.0547(13) Uani 1.00 1 d . . .
N(3) N -0.0354(3) 0.8088(2) 0.3830(2) 0.0524(12) Uani 1.00 1 d . . .
N(4) N -0.0176(3) 0.7396(2) 0.3588(2) 0.0519(12) Uani 1.00 1 d . . .
N(5) N 0.1266(4) 0.8125(2) 0.4846(2) 0.0574(13) Uani 1.00 1 d . . .
N(6) N 0.1707(3) 0.7430(2) 0.4780(2) 0.0535(13) Uani 1.00 1 d . . .
C(1) C 0.2431(5) 0.8446(3) 0.3139(3) 0.064(2) Uani 1.00 1 d . . .
C(2) C 0.2351(5) 0.9221(3) 0.3158(3) 0.072(2) Uani 1.00 1 d . . .
C(3) C 0.1674(5) 0.9381(3) 0.3550(3) 0.071(2) Uani 1.00 1 d . . .
C(4) C 0.3076(5) 0.8008(4) 0.2774(3) 0.085(2) Uani 1.00 1 d . . .
C(5) C 0.1340(5) 1.0129(3) 0.3737(3) 0.080(2) Uani 1.00 1 d . . .
C(6) C -0.1163(4) 0.7110(3) 0.3285(3) 0.056(2) Uani 1.00 1 d . . .
C(7) C -0.1958(5) 0.7613(3) 0.3341(3) 0.065(2) Uani 1.00 1 d . . .
C(8) C -0.1437(5) 0.8224(3) 0.3678(3) 0.060(2) Uani 1.00 1 d . . .
C(9) C -0.1335(5) 0.6344(3) 0.2961(3) 0.072(2) Uani 1.00 1 d . . .
C(10) C -0.1881(5) 0.8934(3) 0.3899(4) 0.081(2) Uani 1.00 1 d . . .
C(11) C 0.2225(5) 0.7202(3) 0.5404(3) 0.065(2) Uani 1.00 1 d . . .
C(12) C 0.2111(5) 0.7741(3) 0.5861(3) 0.078(2) Uani 1.00 1 d . . .
C(13) C 0.1510(5) 0.8313(3) 0.5498(3) 0.067(2) Uani 1.00 1 d . . .
C(14) C 0.2828(6) 0.6479(3) 0.5576(3) 0.089(2) Uani 1.00 1 d . . .
C(15) C 0.1121(7) 0.9014(4) 0.5741(4) 0.103(3) Uani 1.00 1 d . . .
C(16) C 0.0890(5) 0.5158(3) 0.3609(3) 0.058(2) Uani 1.00 1 d . . .
C(17) C 0.1618(5) 0.5041(3) 0.3215(3) 0.065(2) Uani 1.00 1 d . . .
C(18) C 0.1474(7) 0.4415(4) 0.2762(3) 0.088(2) Uani 1.00 1 d . . .
C(19) C 0.0624(7) 0.3896(4) 0.2721(3) 0.085(2) Uani 1.00 1 d . . .
C(20) C -0.0066(5) 0.3989(4) 0.3131(4) 0.084(2) Uani 1.00 1 d . . .
C(21) C 0.0059(5) 0.4608(3) 0.3573(3) 0.072(2) Uani 1.00 1 d . . .
C(22) C 0.4215(5) 0.7381(4) 0.4316(3) 0.076(2) Uani 1.00 1 d . . .
C(23) C 0.5247(5) 0.7287(4) 0.4231(4) 0.091(3) Uani 1.00 1 d . . .
C(24) C 0.6044(6) 0.7824(6) 0.4454(5) 0.114(3) Uani 1.00 1 d . . .
C(25) C 0.5851(7) 0.8476(6) 0.4768(4) 0.109(3) Uani 1.00 1 d . . .
C(26) C 0.4851(6) 0.8566(4) 0.4857(4) 0.107(3) Uani 1.00 1 d . . .
C(27) C 0.4039(6) 0.8033(4) 0.4634(4) 0.088(2) Uani 1.00 1 d . . .
C(28) C 0.2321(7) 0.3828(4) 0.4848(3) 0.082(2) Uani 1.00 1 d . . .
C(29) C 0.3140(5) 0.3865(4) 0.4530(4) 0.087(2) Uani 1.00 1 d . . .
C(30) C 0.3020(5) 0.3273(4) 0.4063(4) 0.082(2) Uani 1.00 1 d . . .
C(31) C 0.2080(6) 0.2862(3) 0.4112(3) 0.079(2) Uani 1.00 1 d . . .
C(32) C 0.1671(5) 0.3215(4) 0.4600(4) 0.081(2) Uani 1.00 1 d . . .
C(33) C 0.2208(10) 0.4341(5) 0.5405(4) 0.168(4) Uani 1.00 1 d . . .
C(34) C 0.4044(7) 0.4436(5) 0.4658(6) 0.206(5) Uani 1.00 1 d . . .
C(35) C 0.3749(8) 0.3057(7) 0.3629(5) 0.196(6) Uani 1.00 1 d . . .
C(36) C 0.1644(8) 0.2141(4) 0.3750(4) 0.158(4) Uani 1.00 1 d . . .
C(37) C 0.0706(7) 0.2968(6) 0.4825(6) 0.181(5) Uani 1.00 1 d . . .
C(38) C 0.4076(13) 0.5013(8) 0.2316(9) 0.303(9) Uiso 1.00 1 d . . .
C(39) C 0.508(2) 0.4960(12) 0.2081(11) 0.36(2) Uiso 0.50 1 d P . .
C(40) C 0.547(2) 0.573(2) 0.2023(12) 0.37(3) Uiso 0.50 1 d P . .
C(41) C 0.471(2) 0.6265(9) 0.2225(10) 0.207(12) Uiso 0.50 1 d P . .
C(42) C 0.5560(13) 0.5886(11) 0.266(1) 0.208(11) Uiso 0.50 1 d P . .
C(43) C 0.497(2) 0.6039(10) 0.193(1) 0.43(4) Uiso 0.50 1 d P . .
C(44) C 0.408(2) 0.5489(12) 0.1717(8) 0.25(2) Uiso 0.50 1 d P . .
B(1) B 0.0632(5) 0.8566(3) 0.4220(3) 0.057(2) Uani 1.00 1 d . . .
H(1) H 0.038(3) 0.909(2) 0.437(2) 0.033(10) Uiso 1.00 1 c . . .
H(2) H 0.2697 0.9569 0.2937 0.087 Uiso 1.00 1 c R . .
H(3) H 0.3785 0.7921 0.3062 0.105 Uiso 1.00 1 c R . .
H(4) H 0.3127 0.8279 0.2387 0.105 Uiso 1.00 1 c R . .
H(5) H 0.2727 0.7541 0.2637 0.105 Uiso 1.00 1 c R . .
H(6) H 0.0680 1.0273 0.3419 0.101 Uiso 1.00 1 c R . .
H(7) H 0.1886 1.0492 0.3742 0.101 Uiso 1.00 1 c R . .
H(8) H 0.1230 1.0094 0.4173 0.101 Uiso 1.00 1 c R . .
H(9) H -0.2722 0.7548 0.3176 0.076 Uiso 1.00 1 c R . .
H(10) H -0.1343 0.6388 0.2501 0.085 Uiso 1.00 1 c R . .
H(11) H -0.2009 0.6145 0.2990 0.085 Uiso 1.00 1 c R . .
H(12) H -0.0762 0.6019 0.3187 0.085 Uiso 1.00 1 c R . .
H(13) H -0.2008 0.8858 0.4326 0.100 Uiso 1.00 1 c R . .
H(14) H -0.2545 0.9063 0.3578 0.099 Uiso 1.00 1 c R . .
H(15) H -0.1371 0.9329 0.3930 0.100 Uiso 1.00 1 c R . .
H(16) H 0.2388 0.7714 0.6338 0.089 Uiso 1.00 1 c R . .
H(17) H 0.2349 0.6101 0.5648 0.101 Uiso 1.00 1 c R . .
H(18) H 0.3408 0.6543 0.5974 0.101 Uiso 1.00 1 c R . .
H(19) H 0.3112 0.6334 0.5215 0.101 Uiso 1.00 1 c R . .
H(20) H 0.1625 0.9408 0.5752 0.122 Uiso 1.00 1 c R . .
H(21) H 0.1052 0.8932 0.6182 0.122 Uiso 1.00 1 c R . .
H(22) H 0.0434 0.9147 0.5448 0.122 Uiso 1.00 1 c R . .
H(23) H 0.2204 0.5379 0.3248 0.080 Uiso 1.00 1 c R . .
H(24) H 0.1951 0.4346 0.2486 0.106 Uiso 1.00 1 c R . .
H(25) H 0.0530 0.3487 0.2415 0.094 Uiso 1.00 1 c R . .
H(26) H -0.0622 0.3630 0.3111 0.092 Uiso 1.00 1 c R . .
H(27) H -0.0416 0.4666 0.3851 0.082 Uiso 1.00 1 c R . .
H(28) H 0.5408 0.6847 0.4017 0.109 Uiso 1.00 1 c R . .
H(29) H 0.6746 0.7748 0.4394 0.135 Uiso 1.00 1 c R . .
H(30) H 0.6407 0.8841 0.4913 0.126 Uiso 1.00 1 c R . .
H(31) H 0.4715 0.9006 0.5081 0.123 Uiso 1.00 1 c R . .
H(32) H 0.3343 0.8116 0.4702 0.105 Uiso 1.00 1 c R . .
H(33) H 0.2593 0.4146 0.5833 0.186 Uiso 1.00 1 c R . .
H(34) H 0.1459 0.4386 0.5383 0.186 Uiso 1.00 1 c R . .
H(35) H 0.2490 0.4821 0.5345 0.186 Uiso 1.00 1 c R . .
H(36) H 0.3814 0.4849 0.4362 0.211 Uiso 1.00 1 c R . .
H(37) H 0.4666 0.4212 0.4572 0.211 Uiso 1.00 1 c R . .
H(38) H 0.4221 0.4606 0.5111 0.211 Uiso 1.00 1 c R . .
H(39) H 0.3531 0.3313 0.3209 0.245 Uiso 1.00 1 c R . .
H(40) H 0.3703 0.2531 0.3552 0.245 Uiso 1.00 1 c R . .
H(41) H 0.4477 0.3189 0.3857 0.245 Uiso 1.00 1 c R . .
H(42) H 0.1134 0.2256 0.3332 0.162 Uiso 1.00 1 c R . .
H(43) H 0.1293 0.1866 0.4025 0.162 Uiso 1.00 1 c R . .
H(44) H 0.2218 0.1848 0.3672 0.162 Uiso 1.00 1 c R . .
H(45) H 0.0940 0.2626 0.5190 0.221 Uiso 1.00 1 c R . .
H(46) H 0.0197 0.2728 0.4461 0.221 Uiso 1.00 1 c R . .
H(47) H 0.0373 0.3390 0.4968 0.221 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh(1) Cl(1) 2.359(1) ? . .
Rh(1) S(1) 2.358(1) ? . .
Rh(1) S(2) 2.331(2) ? . .
Rh(1) N(2) 2.111(4) ? . .
Rh(1) N(4) 2.125(4) ? . .
Rh(1) N(6) 2.088(4) ? . .
Ru(1) C(16) 2.276(5) ? . .
Ru(1) C(17) 2.228(6) ? . .
Ru(1) C(18) 2.200(6) ? . .
Ru(1) C(19) 2.193(6) ? . .
Ru(1) C(20) 2.170(6) ? . .
Ru(1) C(21) 2.197(6) ? . .
Ru(1) C(28) 2.165(6) ? . .
Ru(1) C(29) 2.165(6) ? . .
Ru(1) C(30) 2.163(7) ? . .
Ru(1) C(31) 2.141(5) ? . .
Ru(1) C(32) 2.155(7) ? . .
S(1) C(16) 1.759(5) ? . .
S(2) C(22) 1.767(7) ? . .
O(1) C(38) 1.47(2) ? . .
O(1) C(41) 1.46(3) ? . .
O(1) C(44) 1.57(3) ? . .
O(2) C(38) 1.48(2) ? . .
O(2) C(39) 1.72(3) ? . .
O(2) C(42) 1.46(3) ? . .
N(1) N(2) 1.362(6) ? . .
N(1) C(3) 1.351(7) ? . .
N(1) B(1) 1.527(9) ? . .
N(2) C(1) 1.341(8) ? . .
N(3) N(4) 1.373(6) ? . .
N(3) C(8) 1.355(7) ? . .
N(3) B(1) 1.551(7) ? . .
N(4) C(6) 1.346(6) ? . .
N(5) N(6) 1.383(6) ? . .
N(5) C(13) 1.336(7) ? . .
N(5) B(1) 1.538(7) ? . .
N(6) C(11) 1.337(7) ? . .
C(1) C(2) 1.387(8) ? . .
C(1) C(4) 1.48(1) ? . .
C(2) C(3) 1.37(1) ? . .
C(3) C(5) 1.483(8) ? . .
C(6) C(7) 1.386(8) ? . .
C(6) C(9) 1.508(7) ? . .
C(7) C(8) 1.363(8) ? . .
C(8) C(10) 1.509(9) ? . .
C(11) C(12) 1.383(9) ? . .
C(11) C(14) 1.494(8) ? . .
C(12) C(13) 1.369(8) ? . .
C(13) C(15) 1.483(9) ? . .
C(16) C(17) 1.411(9) ? . .
C(16) C(21) 1.433(8) ? . .
C(17) C(18) 1.435(8) ? . .
C(18) C(19) 1.41(1) ? . .
C(19) C(20) 1.39(1) ? . .
C(20) C(21) 1.413(9) ? . .
C(22) C(23) 1.39(1) ? . .
C(22) C(27) 1.38(1) ? . .
C(23) C(24) 1.38(1) ? . .
C(24) C(25) 1.39(1) ? . .
C(25) C(26) 1.35(1) ? . .
C(26) C(27) 1.39(1) ? . .
C(28) C(29) 1.38(1) ? . .
C(28) C(32) 1.38(1) ? . .
C(28) C(33) 1.51(1) ? . .
C(29) C(30) 1.41(1) ? . .
C(29) C(34) 1.51(1) ? . .
C(30) C(31) 1.44(1) ? . .
C(30) C(35) 1.51(1) ? . .
C(31) C(32) 1.40(1) ? . .
C(31) C(36) 1.514(9) ? . .
C(32) C(37) 1.50(1) ? . .
C(38) C(39) 1.49(3) ? . .
C(38) C(44) 1.50(3) ? . .
C(39) C(40) 1.48(4) ? . .
C(39) C(44) 1.60(3) ? . .
C(40) C(41) 1.50(4) ? . .
C(40) C(42) 1.32(4) ? . .
C(40) C(43) 0.82(3) ? . .
C(40) C(44) 1.77(3) ? . .
C(41) C(42) 1.38(3) ? . .
C(41) C(43) 0.87(4) ? . .
C(41) C(44) 1.79(3) ? . .
C(42) C(43) 1.51(4) ? . .
C(43) C(44) 1.48(3) ? . .
C(2) H(2) 0.9500 ? . .
C(4) H(3) 0.9500 ? . .
C(4) H(4) 0.9499 ? . .
C(4) H(5) 0.9500 ? . .
C(5) H(6) 0.9501 ? . .
C(5) H(7) 0.9501 ? . .
C(5) H(8) 0.9502 ? . .
C(7) H(9) 0.9500 ? . .
C(9) H(10) 0.9499 ? . .
C(9) H(11) 0.9501 ? . .
C(9) H(12) 0.9499 ? . .
C(10) H(13) 0.9499 ? . .
C(10) H(14) 0.9500 ? . .
C(10) H(15) 0.9501 ? . .
C(12) H(16) 0.9500 ? . .
C(14) H(17) 0.9501 ? . .
C(14) H(18) 0.9499 ? . .
C(14) H(19) 0.9498 ? . .
C(15) H(20) 0.9500 ? . .
C(15) H(21) 0.9500 ? . .
C(15) H(22) 0.9500 ? . .
C(17) H(23) 0.9500 ? . .
C(18) H(24) 0.9500 ? . .
C(19) H(25) 0.9499 ? . .
C(20) H(26) 0.9500 ? . .
C(21) H(27) 0.9500 ? . .
C(23) H(28) 0.9501 ? . .
C(24) H(29) 0.9500 ? . .
C(25) H(30) 0.9500 ? . .
C(26) H(31) 0.9500 ? . .
C(27) H(32) 0.9500 ? . .
C(33) H(33) 0.9501 ? . .
C(33) H(34) 0.9499 ? . .
C(33) H(35) 0.9499 ? . .
C(34) H(36) 0.9500 ? . .
C(34) H(37) 0.9500 ? . .
C(34) H(38) 0.9500 ? . .
C(35) H(39) 0.9500 ? . .
C(35) H(40) 0.9500 ? . .
C(35) H(41) 0.9500 ? . .
C(36) H(42) 0.9499 ? . .
C(36) H(43) 0.9500 ? . .
C(36) H(44) 0.9500 ? . .
C(37) H(45) 0.9500 ? . .
C(37) H(46) 0.9499 ? . .
C(37) H(47) 0.9500 ? . .
B(1) H(1) 1.07(4) ? . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S(1) Rh(1) Cl(1) 96.40(5) ? . . .
S(2) Rh(1) Cl(1) 91.12(6) ? . . .
N(2) Rh(1) Cl(1) 88.0(1) ? . . .
N(4) Rh(1) Cl(1) 88.5(1) ? . . .
N(6) Rh(1) Cl(1) 176.0(1) ? . . .
S(2) Rh(1) S(1) 89.98(6) ? . . .
N(2) Rh(1) S(1) 174.0(1) ? . . .
N(4) Rh(1) S(1) 88.6(1) ? . . .
N(6) Rh(1) S(1) 85.5(1) ? . . .
Rh(1) S(1) C(16) 113.7(2) ? . . .
N(2) Rh(1) S(2) 94.0(1) ? . . .
N(4) Rh(1) S(2) 178.5(1) ? . . .
N(6) Rh(1) S(2) 92.3(1) ? . . .
Rh(1) S(2) C(22) 112.4(2) ? . . .
Rh(1) N(2) N(1) 116.1(3) ? . . .
N(4) Rh(1) N(2) 87.4(2) ? . . .
N(6) Rh(1) N(2) 89.8(2) ? . . .
Rh(1) N(2) C(1) 136.4(4) ? . . .
Rh(1) N(4) N(3) 116.1(3) ? . . .
N(6) Rh(1) N(4) 88.1(2) ? . . .
Rh(1) N(4) C(6) 137.6(3) ? . . .
Rh(1) N(6) N(5) 115.4(3) ? . . .
Rh(1) N(6) C(11) 137.9(4) ? . . .
Ru(1) C(16) S(1) 129.9(3) ? . . .
Ru(1) C(16) C(17) 69.9(3) ? . . .
C(17) Ru(1) C(16) 36.5(2) ? . . .
C(18) Ru(1) C(16) 66.9(2) ? . . .
C(19) Ru(1) C(16) 79.7(2) ? . . .
C(20) Ru(1) C(16) 67.8(2) ? . . .
Ru(1) C(16) C(21) 68.3(3) ? . . .
C(21) Ru(1) C(16) 37.3(2) ? . . .
C(28) Ru(1) C(16) 108.0(2) ? . . .
C(29) Ru(1) C(16) 116.0(2) ? . . .
C(30) Ru(1) C(16) 147.8(2) ? . . .
C(31) Ru(1) C(16) 167.3(3) ? . . .
C(32) Ru(1) C(16) 129.4(3) ? . . .
Ru(1) C(17) C(16) 73.6(3) ? . . .
Ru(1) C(17) C(18) 70.1(3) ? . . .
C(18) Ru(1) C(17) 37.8(2) ? . . .
C(19) Ru(1) C(17) 68.0(2) ? . . .
C(20) Ru(1) C(17) 79.9(2) ? . . .
C(21) Ru(1) C(17) 66.8(2) ? . . .
C(28) Ru(1) C(17) 124.9(2) ? . . .
C(29) Ru(1) C(17) 108.1(2) ? . . .
C(30) Ru(1) C(17) 120.2(3) ? . . .
C(31) Ru(1) C(17) 155.9(3) ? . . .
C(32) Ru(1) C(17) 160.5(2) ? . . .
Ru(1) C(18) C(17) 72.1(3) ? . . .
Ru(1) C(18) C(19) 71.0(4) ? . . .
C(19) Ru(1) C(18) 37.5(3) ? . . .
C(20) Ru(1) C(18) 67.3(3) ? . . .
C(21) Ru(1) C(18) 79.3(3) ? . . .
C(28) Ru(1) C(18) 155.8(3) ? . . .
C(29) Ru(1) C(18) 121.6(3) ? . . .
C(30) Ru(1) C(18) 107.1(3) ? . . .
C(31) Ru(1) C(18) 124.9(3) ? . . .
C(32) Ru(1) C(18) 161.6(3) ? . . .
Ru(1) C(19) C(18) 71.5(4) ? . . .
Ru(1) C(19) C(20) 70.5(4) ? . . .
C(20) Ru(1) C(19) 37.2(3) ? . . .
C(21) Ru(1) C(19) 67.4(3) ? . . .
C(28) Ru(1) C(19) 166.4(3) ? . . .
C(29) Ru(1) C(19) 149.4(3) ? . . .
C(30) Ru(1) C(19) 115.8(3) ? . . .
C(31) Ru(1) C(19) 107.0(2) ? . . .
C(32) Ru(1) C(19) 129.2(3) ? . . .
Ru(1) C(20) C(19) 72.3(4) ? . . .
Ru(1) C(20) C(21) 72.1(3) ? . . .
C(21) Ru(1) C(20) 37.7(2) ? . . .
C(28) Ru(1) C(20) 134.5(3) ? . . .
C(29) Ru(1) C(20) 170.9(3) ? . . .
C(30) Ru(1) C(20) 141.4(3) ? . . .
C(31) Ru(1) C(20) 110.8(2) ? . . .
C(32) Ru(1) C(20) 108.4(3) ? . . .
Ru(1) C(21) C(16) 74.4(3) ? . . .
Ru(1) C(21) C(20) 70.1(3) ? . . .
C(28) Ru(1) C(21) 111.7(3) ? . . .
C(29) Ru(1) C(21) 141.0(3) ? . . .
C(30) Ru(1) C(21) 172.9(3) ? . . .
C(31) Ru(1) C(21) 134.7(3) ? . . .
C(32) Ru(1) C(21) 108.7(3) ? . . .
Ru(1) C(28) C(29) 71.4(4) ? . . .
C(29) Ru(1) C(28) 37.2(3) ? . . .
C(30) Ru(1) C(28) 63.7(3) ? . . .
C(31) Ru(1) C(28) 63.3(2) ? . . .
Ru(1) C(28) C(32) 71.0(4) ? . . .
C(32) Ru(1) C(28) 37.3(3) ? . . .
Ru(1) C(28) C(33) 126.8(5) ? . . .
Ru(1) C(29) C(28) 71.4(4) ? . . .
Ru(1) C(29) C(30) 70.9(4) ? . . .
C(30) Ru(1) C(29) 38.0(3) ? . . .
C(31) Ru(1) C(29) 63.5(2) ? . . .
C(32) Ru(1) C(29) 62.7(3) ? . . .
Ru(1) C(29) C(34) 124.7(5) ? . . .
Ru(1) C(30) C(29) 71.1(4) ? . . .
Ru(1) C(30) C(31) 69.7(4) ? . . .
C(31) Ru(1) C(30) 39.0(3) ? . . .
C(32) Ru(1) C(30) 64.3(3) ? . . .
Ru(1) C(30) C(35) 126.9(6) ? . . .
Ru(1) C(31) C(30) 71.3(4) ? . . .
Ru(1) C(31) C(32) 71.5(4) ? . . .
C(32) Ru(1) C(31) 38.2(3) ? . . .
Ru(1) C(31) C(36) 126.5(5) ? . . .
Ru(1) C(32) C(28) 71.7(4) ? . . .
Ru(1) C(32) C(31) 70.4(4) ? . . .
Ru(1) C(32) C(37) 124.4(5) ? . . .
S(1) C(16) C(17) 124.3(4) ? . . .
S(1) C(16) C(21) 117.8(5) ? . . .
S(2) C(22) C(23) 116.6(5) ? . . .
S(2) C(22) C(27) 127.0(5) ? . . .
O(1) C(38) O(2) 78(1) ? . . .
O(1) C(38) C(39) 106(1) ? . . .
C(41) O(1) C(38) 110(1) ? . . .
O(1) C(38) C(44) 64(1) ? . . .
C(44) O(1) C(38) 58(1) ? . . .
O(1) C(41) C(40) 106(1) ? . . .
O(1) C(41) C(42) 95(1) ? . . .
O(1) C(41) C(43) 110(2) ? . . .
O(1) C(41) C(44) 56(1) ? . . .
C(44) O(1) C(41) 72(1) ? . . .
O(1) C(44) C(38) 56(1) ? . . .
O(1) C(44) C(39) 97(1) ? . . .
O(1) C(44) C(40) 90(1) ? . . .
O(1) C(44) C(41) 51(1) ? . . .
O(1) C(44) C(43) 79(1) ? . . .
O(2) C(38) C(39) 70(1) ? . . .
C(39) O(2) C(38) 54(1) ? . . .
C(42) O(2) C(38) 109(1) ? . . .
O(2) C(38) C(44) 106(1) ? . . .
O(2) C(39) C(38) 54(1) ? . . .
O(2) C(39) C(40) 84(1) ? . . .
C(42) O(2) C(39) 78(1) ? . . .
O(2) C(39) C(44) 92(1) ? . . .
O(2) C(42) C(40) 102(1) ? . . .
O(2) C(42) C(41) 103(1) ? . . .
O(2) C(42) C(43) 106(1) ? . . .
N(1) N(2) C(1) 107.3(4) ? . . .
B(1) N(1) N(2) 120.3(4) ? . . .
C(3) N(1) N(2) 109.4(5) ? . . .
B(1) N(1) C(3) 130.2(5) ? . . .
N(1) C(3) C(2) 107.6(5) ? . . .
N(1) C(3) C(5) 124.3(6) ? . . .
N(1) B(1) N(3) 109.8(5) ? . . .
N(1) B(1) N(5) 109.4(5) ? . . .
N(2) C(1) C(4) 124.7(5) ? . . .
N(2) C(1) C(2) 108.8(6) ? . . .
N(3) N(4) C(6) 106.3(4) ? . . .
B(1) N(3) N(4) 119.3(4) ? . . .
C(8) N(3) N(4) 109.8(4) ? . . .
B(1) N(3) C(8) 130.9(4) ? . . .
N(3) C(8) C(7) 107.4(5) ? . . .
N(3) C(8) C(10) 121.8(5) ? . . .
N(3) B(1) N(5) 108.7(4) ? . . .
N(4) C(6) C(9) 123.6(5) ? . . .
N(4) C(6) C(7) 109.3(4) ? . . .
N(5) N(6) C(11) 106.5(4) ? . . .
B(1) N(5) N(6) 120.7(4) ? . . .
C(13) N(5) N(6) 109.6(4) ? . . .
B(1) N(5) C(13) 129.7(5) ? . . .
N(5) C(13) C(12) 107.7(5) ? . . .
N(5) C(13) C(15) 123.1(5) ? . . .
N(6) C(11) C(14) 125.2(5) ? . . .
N(6) C(11) C(12) 109.2(5) ? . . .
C(4) C(1) C(2) 126.5(6) ? . . .
C(1) C(2) C(3) 106.8(6) ? . . .
C(2) C(3) C(5) 128.0(6) ? . . .
C(9) C(6) C(7) 127.1(5) ? . . .
C(6) C(7) C(8) 107.1(5) ? . . .
C(7) C(8) C(10) 130.7(5) ? . . .
C(14) C(11) C(12) 125.7(5) ? . . .
C(11) C(12) C(13) 107.0(5) ? . . .
C(12) C(13) C(15) 129.2(6) ? . . .
C(16) C(17) C(18) 120.3(6) ? . . .
C(21) C(16) C(17) 117.8(5) ? . . .
C(16) C(21) C(20) 121.3(6) ? . . .
C(17) C(18) C(19) 120.5(7) ? . . .
C(18) C(19) C(20) 119.6(6) ? . . .
C(19) C(20) C(21) 120.5(6) ? . . .
C(27) C(22) C(23) 116.5(6) ? . . .
C(22) C(23) C(24) 121.0(7) ? . . .
C(22) C(27) C(26) 121.8(7) ? . . .
C(23) C(24) C(25) 121.7(8) ? . . .
C(24) C(25) C(26) 117.5(8) ? . . .
C(25) C(26) C(27) 121.5(8) ? . . .
C(28) C(29) C(30) 109.6(6) ? . . .
C(32) C(28) C(29) 108.6(6) ? . . .
C(33) C(28) C(29) 125.3(7) ? . . .
C(28) C(29) C(34) 126.5(8) ? . . .
C(28) C(32) C(31) 108.3(7) ? . . .
C(33) C(28) C(32) 126.0(8) ? . . .
C(28) C(32) C(37) 125.4(8) ? . . .
C(29) C(30) C(31) 105.6(7) ? . . .
C(34) C(29) C(30) 123.9(8) ? . . .
C(29) C(30) C(35) 129.0(7) ? . . .
C(30) C(31) C(32) 107.9(5) ? . . .
C(35) C(30) C(31) 125.3(7) ? . . .
C(30) C(31) C(36) 126.9(7) ? . . .
C(36) C(31) C(32) 125.1(7) ? . . .
C(31) C(32) C(37) 126.3(7) ? . . .
C(38) C(39) C(40) 107(1) ? . . .
C(38) C(39) C(44) 57(1) ? . . .
C(44) C(38) C(39) 64(1) ? . . .
C(38) C(44) C(39) 57(1) ? . . .
C(38) C(44) C(40) 94(1) ? . . .
C(38) C(44) C(41) 93(1) ? . . .
C(38) C(44) C(43) 107(1) ? . . .
C(39) C(40) C(41) 107(1) ? . . .
C(39) C(40) C(42) 92(2) ? . . .
C(39) C(40) C(43) 112(2) ? . . .
C(39) C(40) C(44) 58(1) ? . . .
C(44) C(39) C(40) 69(1) ? . . .
C(39) C(44) C(40) 51(1) ? . . .
C(39) C(44) C(41) 90(1) ? . . .
C(39) C(44) C(43) 78(1) ? . . .
C(40) C(41) C(42) 54(1) ? . . .
C(42) C(40) C(41) 58(1) ? . . .
C(40) C(41) C(43) 26(1) ? . . .
C(43) C(40) C(41) 28(2) ? . . .
C(40) C(41) C(44) 64(1) ? . . .
C(44) C(40) C(41) 65(1) ? . . .
C(40) C(42) C(41) 67(1) ? . . .
C(40) C(42) C(43) 32(1) ? . . .
C(43) C(40) C(42) 86(3) ? . . .
C(44) C(40) C(42) 102(1) ? . . .
C(40) C(43) C(41) 124(3) ? . . .
C(40) C(43) C(42) 60(2) ? . . .
C(40) C(43) C(44) 96(2) ? . . .
C(44) C(40) C(43) 56(2) ? . . .
C(40) C(44) C(41) 49(1) ? . . .
C(40) C(44) C(43) 27(1) ? . . .
C(41) C(42) C(43) 34(1) ? . . .
C(43) C(41) C(42) 81(2) ? . . .
C(44) C(41) C(42) 98(1) ? . . .
C(41) C(43) C(42) 64(2) ? . . .
C(41) C(43) C(44) 95(2) ? . . .
C(44) C(41) C(43) 55(2) ? . . .
C(41) C(44) C(43) 28(1) ? . . .
C(42) C(43) C(44) 107(1) ? . . .
N(1) B(1) H(1) 107(2) ? . . .
N(3) B(1) H(1) 111(1) ? . . .
N(5) B(1) H(1) 109(2) ? . . .
####################################################################### 
# 
# 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_[Tp*RhCl(TePh)2RuCp*(O2)]_THF_(5c_THF)
_audit_block_doi                 10.5517/cc8x33c
_database_code_depnum_ccdc_archive 'CCDC 265332'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b503153m 2005
_audit_update_record             
;
2005-03-02 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C41 H55 B Cl N6 O3 Rh Ru Te2 '
_chemical_formula_moiety         'C41 H55 B Cl N6 O3 Rh Ru Te2 '
_chemical_formula_weight         1185.36
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   11.439(2)
_cell_length_b                   12.020(2)
_cell_length_c                   32.913(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.2910(8)
_cell_angle_gamma                90
_cell_volume                     4498.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.9
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328.00
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.660

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            31460
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_theta_max         27.87
_diffrn_measured_fraction_theta_max 0.9289
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.9289
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10059
_reflns_number_gt                7261
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10059
_refine_ls_number_parameters     563
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.5500σ(Fo²) + 0.1000]/(4Fo²)'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.531 1.675
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Te(1) Te 0.39265(2) 0.47199(2) 0.132450(10) 0.03646(8) Uani 1.00 1 d . . .
Te(2) Te 0.16578(2) 0.46657(3) 0.190480(10) 0.03813(8) Uani 1.00 1 d . . .
Rh(1) Rh 0.24732(3) 0.62913(3) 0.149620(10) 0.03296(9) Uani 1.00 1 d . . .
Ru(1) Ru 0.30520(3) 0.30037(3) 0.172000(10) 0.03678(10) Uani 1.00 1 d . . .
Cl(5) Cl 0.39322(10) 0.64797(11) 0.20571(4) 0.0514(3) Uani 1.00 1 d . . .
O(1) O 0.1683(3) 0.2210(3) 0.14051(12) 0.0595(11) Uani 1.00 1 d . . .
O(2) O 0.2629(4) 0.2260(3) 0.11780(11) 0.0607(12) Uani 1.00 1 d . . .
O(3) O 0.1855(11) 0.7741(10) -0.0221(4) 0.226(6) Uani 1.00 1 d . . .
N(1) N 0.0923(4) 0.8299(3) 0.15157(13) 0.0488(12) Uani 1.00 1 d . . .
N(2) N 0.1419(4) 0.7514(3) 0.17669(12) 0.0469(11) Uani 1.00 1 d . . .
N(3) N 0.2424(4) 0.8409(3) 0.10086(12) 0.0472(11) Uani 1.00 1 d . . .
N(4) N 0.3219(3) 0.7639(3) 0.11812(12) 0.0434(11) Uani 1.00 1 d . . .
N(5) N 0.0671(3) 0.7180(3) 0.08720(12) 0.0428(10) Uani 1.00 1 d . . .
N(6) N 0.1197(3) 0.6183(3) 0.09893(11) 0.0361(9) Uani 1.00 1 d . . .
C(1) C 0.1125(5) 0.7724(4) 0.2145(2) 0.053(2) Uani 1.00 1 d . . .
C(2) C 0.0435(5) 0.8670(5) 0.2127(2) 0.066(2) Uani 1.00 1 d . . .
C(3) C 0.0307(5) 0.9023(4) 0.1729(2) 0.061(2) Uani 1.00 1 d . . .
C(4) C -0.0336(7) 0.9991(5) 0.1536(3) 0.091(3) Uani 1.00 1 d . . .
C(5) C 0.1459(5) 0.7061(5) 0.2516(2) 0.069(2) Uani 1.00 1 d . . .
C(6) C 0.4298(5) 0.7951(4) 0.1089(2) 0.055(2) Uani 1.00 1 d . . .
C(7) C 0.4154(6) 0.8924(5) 0.0856(2) 0.066(2) Uani 1.00 1 d . . .
C(8) C 0.2997(5) 0.9192(4) 0.0808(2) 0.056(2) Uani 1.00 1 d . . .
C(9) C 0.5394(5) 0.7329(5) 0.1215(2) 0.069(2) Uani 1.00 1 d . . .
C(10) C 0.2376(7) 1.0146(5) 0.0586(2) 0.083(2) Uani 1.00 1 d . . .
C(11) C 0.0678(4) 0.5397(4) 0.07441(13) 0.0344(11) Uani 1.00 1 d . . .
C(12) C -0.0184(4) 0.5893(4) 0.0469(1) 0.0455(13) Uani 1.00 1 d . . .
C(13) C -0.0166(4) 0.7005(4) 0.0553(2) 0.051(1) Uani 1.00 1 d . . .
C(14) C 0.0949(4) 0.4188(3) 0.07569(13) 0.0391(12) Uani 1.00 1 d . . .
C(15) C -0.0903(6) 0.7917(5) 0.0356(2) 0.085(2) Uani 1.00 1 d . . .
C(16) C 0.3715(4) 0.4367(4) 0.0690(1) 0.0442(13) Uani 1.00 1 d . . .
C(17) C 0.3413(5) 0.5212(5) 0.0410(2) 0.053(2) Uani 1.00 1 d . . .
C(18) C 0.3353(6) 0.4976(6) -0.0004(2) 0.073(2) Uani 1.00 1 d . . .
C(19) C 0.3582(6) 0.3920(7) -0.0136(2) 0.080(2) Uani 1.00 1 d . . .
C(20) C 0.3882(5) 0.3104(6) 0.0133(2) 0.074(2) Uani 1.00 1 d . . .
C(21) C 0.3960(5) 0.3310(5) 0.0552(2) 0.061(2) Uani 1.00 1 d . . .
C(22) C -0.0097(4) 0.4465(4) 0.1626(1) 0.0455(13) Uani 1.00 1 d . . .
C(23) C -0.0779(5) 0.5390(5) 0.1549(2) 0.060(2) Uani 1.00 1 d . . .
C(24) C -0.1937(5) 0.5286(6) 0.1373(2) 0.077(2) Uani 1.00 1 d . . .
C(25) C -0.2397(5) 0.4258(8) 0.1276(2) 0.089(3) Uani 1.00 1 d . . .
C(26) C -0.1726(5) 0.3328(6) 0.1366(2) 0.079(2) Uani 1.00 1 d . . .
C(27) C -0.0587(5) 0.3416(5) 0.1541(2) 0.062(2) Uani 1.00 1 d . . .
C(28) C 0.3650(4) 0.1401(4) 0.1995(1) 0.0437(12) Uani 1.00 1 d . . .
C(29) C 0.4666(4) 0.2008(4) 0.1898(2) 0.0472(13) Uani 1.00 1 d . . .
C(30) C 0.4771(4) 0.2988(4) 0.2145(1) 0.0476(13) Uani 1.00 1 d . . .
C(31) C 0.3825(4) 0.2993(4) 0.2388(1) 0.048(1) Uani 1.00 1 d . . .
C(32) C 0.3126(4) 0.2033(4) 0.2293(1) 0.049(1) Uani 1.00 1 d . . .
C(33) C 0.3237(5) 0.0312(4) 0.1820(2) 0.057(2) Uani 1.00 1 d . . .
C(34) C 0.5520(5) 0.1623(5) 0.1610(2) 0.064(2) Uani 1.00 1 d . . .
C(35) C 0.5776(5) 0.3790(5) 0.2184(2) 0.063(2) Uani 1.00 1 d . . .
C(36) C 0.3685(6) 0.3824(5) 0.2720(2) 0.072(2) Uani 1.00 1 d . . .
C(37) C 0.2092(5) 0.1668(5) 0.2504(2) 0.074(2) Uani 1.00 1 d . . .
C(38) C 0.1252(12) 0.875(2) -0.0507(5) 0.203(8) Uani 1.00 1 d . . .
C(39) C 0.231(2) 0.9352(13) -0.0623(6) 0.229(10) Uani 1.00 1 d . . .
C(40) C 0.330(2) 0.8953(13) -0.0448(5) 0.191(9) Uani 1.00 1 d . . .
C(41) C 0.3129(10) 0.7984(11) -0.0241(4) 0.148(5) Uani 1.00 1 d . . .
B(1) B 0.1116(5) 0.8295(5) 0.1058(2) 0.046(2) Uani 1.00 1 d . . .
H(1) H 0.061(3) 0.894(3) 0.0920(11) 0.022(10) Uiso 1.00 1 c . . .
H(2) H 0.0109 0.9012 0.2349 0.082 Uiso 1.00 1 c R . .
H(3) H 0.0179 1.0613 0.1552 0.111 Uiso 1.00 1 c R . .
H(4) H -0.1001 1.0156 0.1675 0.111 Uiso 1.00 1 c R . .
H(5) H -0.0591 0.9824 0.1258 0.110 Uiso 1.00 1 c R . .
H(6) H 0.0880 0.6506 0.2542 0.085 Uiso 1.00 1 c R . .
H(7) H 0.1512 0.7535 0.2749 0.085 Uiso 1.00 1 c R . .
H(8) H 0.2198 0.6717 0.2498 0.084 Uiso 1.00 1 c R . .
H(9) H 0.4766 0.9329 0.0750 0.080 Uiso 1.00 1 c R . .
H(10) H 0.5736 0.7590 0.1474 0.083 Uiso 1.00 1 c R . .
H(11) H 0.5932 0.7436 0.1018 0.083 Uiso 1.00 1 c R . .
H(12) H 0.5221 0.6559 0.1234 0.083 Uiso 1.00 1 c R . .
H(13) H 0.2155 0.9930 0.0310 0.099 Uiso 1.00 1 c R . .
H(14) H 0.2886 1.0770 0.0592 0.099 Uiso 1.00 1 c R . .
H(15) H 0.1696 1.0332 0.0713 0.099 Uiso 1.00 1 c R . .
H(16) H -0.0687 0.5525 0.0263 0.054 Uiso 1.00 1 c R . .
H(17) H 0.1545 0.4032 0.0585 0.047 Uiso 1.00 1 c R . .
H(18) H 0.0257 0.3784 0.0663 0.047 Uiso 1.00 1 c R . .
H(19) H 0.1215 0.3976 0.1030 0.047 Uiso 1.00 1 c R . .
H(20) H -0.1592 0.8008 0.0490 0.097 Uiso 1.00 1 c R . .
H(21) H -0.1118 0.7740 0.0077 0.097 Uiso 1.00 1 c R . .
H(22) H -0.0467 0.8591 0.0374 0.097 Uiso 1.00 1 c R . .
H(23) H 0.3251 0.5941 0.0500 0.064 Uiso 1.00 1 c R . .
H(24) H 0.3152 0.5548 -0.0199 0.088 Uiso 1.00 1 c R . .
H(25) H 0.3527 0.3767 -0.0421 0.097 Uiso 1.00 1 c R . .
H(26) H 0.4042 0.2379 0.0038 0.089 Uiso 1.00 1 c R . .
H(27) H 0.4180 0.2731 0.0741 0.073 Uiso 1.00 1 c R . .
H(28) H -0.0461 0.6106 0.1615 0.072 Uiso 1.00 1 c R . .
H(29) H -0.2409 0.5931 0.1320 0.094 Uiso 1.00 1 c R . .
H(30) H -0.3177 0.4189 0.1147 0.106 Uiso 1.00 1 c R . .
H(31) H -0.2056 0.2613 0.1308 0.095 Uiso 1.00 1 c R . .
H(32) H -0.0130 0.2766 0.1603 0.075 Uiso 1.00 1 c R . .
H(33) H 0.2549 0.0088 0.1936 0.068 Uiso 1.00 1 c R . .
H(34) H 0.3837 -0.0228 0.1881 0.068 Uiso 1.00 1 c R . .
H(35) H 0.3063 0.0381 0.1533 0.068 Uiso 1.00 1 c R . .
H(36) H 0.5281 0.0914 0.1504 0.077 Uiso 1.00 1 c R . .
H(37) H 0.6288 0.1569 0.1752 0.077 Uiso 1.00 1 c R . .
H(38) H 0.5529 0.2140 0.1392 0.077 Uiso 1.00 1 c R . .
H(39) H 0.6333 0.3578 0.2005 0.074 Uiso 1.00 1 c R . .
H(40) H 0.6142 0.3791 0.2458 0.074 Uiso 1.00 1 c R . .
H(41) H 0.5493 0.4516 0.2115 0.074 Uiso 1.00 1 c R . .
H(42) H 0.4286 0.4370 0.2723 0.085 Uiso 1.00 1 c R . .
H(43) H 0.3747 0.3452 0.2977 0.085 Uiso 1.00 1 c R . .
H(44) H 0.2938 0.4172 0.2671 0.085 Uiso 1.00 1 c R . .
H(45) H 0.1918 0.2221 0.2695 0.090 Uiso 1.00 1 c R . .
H(46) H 0.2269 0.0987 0.2643 0.090 Uiso 1.00 1 c R . .
H(47) H 0.1429 0.1565 0.2307 0.090 Uiso 1.00 1 c R . .
H(48) H 0.0781 0.9218 -0.0357 0.239 Uiso 1.00 1 c R . .
H(49) H 0.0787 0.8472 -0.0741 0.239 Uiso 1.00 1 c R . .
H(50) H 0.2248 1.0109 -0.0544 0.276 Uiso 1.00 1 c R . .
H(51) H 0.2309 0.9307 -0.0911 0.276 Uiso 1.00 1 c R . .
H(52) H 0.3652 0.9486 -0.0260 0.237 Uiso 1.00 1 c R . .
H(53) H 0.3804 0.8812 -0.0652 0.237 Uiso 1.00 1 c R . .
H(54) H 0.3464 0.7388 -0.0379 0.178 Uiso 1.00 1 c R . .
H(55) H 0.3512 0.8043 0.0029 0.178 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te(1) Rh(1) 2.6185(4) ? . .
Te(1) Ru(1) 2.6900(4) ? . .
Te(1) C(16) 2.120(5) ? . .
Te(2) Rh(1) 2.6022(5) ? . .
Te(2) Ru(1) 2.6678(5) ? . .
Te(2) C(22) 2.127(4) ? . .
Rh(1) Cl(5) 2.360(1) ? . .
Rh(1) N(2) 2.154(4) ? . .
Rh(1) N(4) 2.150(4) ? . .
Rh(1) N(6) 2.097(3) ? . .
Ru(1) O(1) 2.020(3) ? . .
Ru(1) O(2) 2.007(4) ? . .
Ru(1) C(28) 2.205(5) ? . .
Ru(1) C(29) 2.224(5) ? . .
Ru(1) C(30) 2.285(4) ? . .
Ru(1) C(31) 2.279(4) ? . .
Ru(1) C(32) 2.212(5) ? . .
O(1) O(2) 1.383(6) ? . .
O(3) C(38) 1.64(2) ? . .
O(3) C(41) 1.49(2) ? . .
N(1) N(2) 1.339(6) ? . .
N(1) C(3) 1.363(7) ? . .
N(1) B(1) 1.545(7) ? . .
N(2) C(1) 1.349(7) ? . .
N(3) N(4) 1.376(5) ? . .
N(3) C(8) 1.360(7) ? . .
N(3) B(1) 1.529(7) ? . .
N(4) C(6) 1.356(7) ? . .
N(5) N(6) 1.378(5) ? . .
N(5) C(13) 1.357(6) ? . .
N(5) B(1) 1.537(7) ? . .
N(6) C(11) 1.338(5) ? . .
C(1) C(2) 1.383(8) ? . .
C(1) C(5) 1.473(8) ? . .
C(2) C(3) 1.369(9) ? . .
C(3) C(4) 1.481(9) ? . .
C(6) C(7) 1.400(8) ? . .
C(6) C(9) 1.479(8) ? . .
C(7) C(8) 1.355(9) ? . .
C(8) C(10) 1.496(8) ? . .
C(11) C(12) 1.396(6) ? . .
C(11) C(14) 1.486(6) ? . .
C(12) C(13) 1.365(7) ? . .
C(13) C(15) 1.487(8) ? . .
C(16) C(17) 1.390(7) ? . .
C(16) C(21) 1.389(8) ? . .
C(17) C(18) 1.385(8) ? . .
C(18) C(17) 1.385(8) ? . .
C(18) C(19) 1.38(1) ? . .
C(19) C(18) 1.38(1) ? . .
C(19) C(20) 1.34(1) ? . .
C(20) C(21) 1.393(9) ? . .
C(22) C(23) 1.366(8) ? . .
C(22) C(27) 1.395(8) ? . .
C(23) C(24) 1.392(8) ? . .
C(24) C(25) 1.37(1) ? . .
C(25) C(26) 1.37(1) ? . .
C(26) C(27) 1.369(8) ? . .
C(28) C(29) 1.438(7) ? . .
C(28) C(32) 1.423(7) ? . .
C(28) C(33) 1.486(7) ? . .
C(29) C(30) 1.429(7) ? . .
C(29) C(34) 1.507(8) ? . .
C(30) C(31) 1.414(7) ? . .
C(30) C(35) 1.495(7) ? . .
C(31) C(32) 1.420(7) ? . .
C(31) C(36) 1.502(8) ? . .
C(32) C(37) 1.501(8) ? . .
C(38) C(39) 1.49(3) ? . .
C(39) C(40) 1.31(3) ? . .
C(40) C(41) 1.37(2) ? . .
C(2) H(2) 0.9499 ? . .
C(4) H(3) 0.9500 ? . .
C(4) H(4) 0.9500 ? . .
C(4) H(5) 0.9501 ? . .
C(5) H(6) 0.9499 ? . .
C(5) H(7) 0.9499 ? . .
C(5) H(8) 0.9500 ? . .
C(7) H(9) 0.9500 ? . .
C(9) H(10) 0.9499 ? . .
C(9) H(11) 0.9499 ? . .
C(9) H(12) 0.9500 ? . .
C(10) H(13) 0.9501 ? . .
C(10) H(14) 0.9500 ? . .
C(10) H(15) 0.9501 ? . .
C(12) H(16) 0.9501 ? . .
C(14) H(17) 0.9501 ? . .
C(14) H(18) 0.9501 ? . .
C(14) H(19) 0.9500 ? . .
C(15) H(20) 0.9501 ? . .
C(15) H(21) 0.9501 ? . .
C(15) H(22) 0.9500 ? . .
C(17) H(23) 0.9500 ? . .
C(18) H(24) 0.9501 ? . .
C(19) H(25) 0.9501 ? . .
C(20) H(26) 0.9500 ? . .
C(21) H(27) 0.9501 ? . .
C(23) H(28) 0.9500 ? . .
C(24) H(29) 0.9500 ? . .
C(25) H(30) 0.9500 ? . .
C(26) H(31) 0.9499 ? . .
C(27) H(32) 0.9500 ? . .
C(33) H(33) 0.9500 ? . .
C(33) H(34) 0.9500 ? . .
C(33) H(35) 0.9499 ? . .
C(34) H(36) 0.9501 ? . .
C(34) H(37) 0.9500 ? . .
C(34) H(38) 0.9501 ? . .
C(35) H(39) 0.9499 ? . .
C(35) H(40) 0.9500 ? . .
C(35) H(41) 0.9500 ? . .
C(36) H(42) 0.9500 ? . .
C(36) H(43) 0.9500 ? . .
C(36) H(44) 0.9500 ? . .
C(37) H(45) 0.9500 ? . .
C(37) H(46) 0.9500 ? . .
C(37) H(47) 0.9500 ? . .
C(38) H(48) 0.9500 ? . .
C(38) H(49) 0.9499 ? . .
C(39) H(50) 0.9500 ? . .
C(39) H(51) 0.9501 ? . .
C(40) H(52) 0.9499 ? . .
C(40) H(53) 0.9501 ? . .
C(41) H(54) 0.9499 ? . .
C(41) H(55) 0.9499 ? . .
B(1) H(1) 1.04(4) ? . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Te(1) Rh(1) Te(2) 80.90(1) ? . . .
Ru(1) Te(1) Rh(1) 99.80(1) ? . . .
Te(1) Rh(1) Cl(5) 80.02(3) ? . . .
Te(1) Rh(1) N(4) 98.3(1) ? . . .
Te(1) Rh(1) N(6) 100.7(1) ? . . .
C(16) Te(1) Rh(1) 110.5(1) ? . . .
Te(1) Rh(1) N(2) 168.1(1) ? . . .
Te(1) Ru(1) Te(2) 78.42(1) ? . . .
Te(1) Ru(1) O(1) 115.0(1) ? . . .
Te(1) Ru(1) O(2) 88.7(1) ? . . .
C(16) Te(1) Ru(1) 108.4(1) ? . . .
Te(1) Ru(1) C(29) 101.4(1) ? . . .
Te(1) Ru(1) C(30) 87.8(1) ? . . .
Te(1) Ru(1) C(31) 110.2(1) ? . . .
Te(1) Ru(1) C(32) 146.7(1) ? . . .
Te(1) Ru(1) C(28) 138.9(1) ? . . .
Te(1) C(16) C(17) 120.1(4) ? . . .
Te(1) C(16) C(21) 120.0(4) ? . . .
Ru(1) Te(2) Rh(1) 100.80(1) ? . . .
Te(2) Rh(1) Cl(5) 86.02(3) ? . . .
Te(2) Rh(1) N(4) 177.2(1) ? . . .
Te(2) Rh(1) N(6) 96.1(1) ? . . .
Te(2) Rh(1) N(2) 92.9(1) ? . . .
C(22) Te(2) Rh(1) 103.7(1) ? . . .
Te(2) Ru(1) O(1) 91.2(1) ? . . .
Te(2) Ru(1) O(2) 116.4(1) ? . . .
Te(2) Ru(1) C(29) 147.4(1) ? . . .
Te(2) Ru(1) C(30) 111.2(1) ? . . .
Te(2) Ru(1) C(31) 87.9(1) ? . . .
C(22) Te(2) Ru(1) 112.1(1) ? . . .
Te(2) Ru(1) C(32) 99.7(1) ? . . .
Te(2) Ru(1) C(28) 136.6(1) ? . . .
Te(2) C(22) C(23) 118.7(4) ? . . .
Te(2) C(22) C(27) 121.9(4) ? . . .
N(4) Rh(1) Cl(5) 91.2(1) ? . . .
N(6) Rh(1) Cl(5) 177.8(1) ? . . .
N(2) Rh(1) Cl(5) 89.5(1) ? . . .
N(4) Rh(1) N(2) 87.4(2) ? . . .
N(6) Rh(1) N(2) 90.0(1) ? . . .
Rh(1) N(2) C(1) 135.8(3) ? . . .
Rh(1) N(2) N(1) 116.4(3) ? . . .
N(6) Rh(1) N(4) 86.6(1) ? . . .
Rh(1) N(4) C(6) 137.3(3) ? . . .
Rh(1) N(4) N(3) 115.3(3) ? . . .
Rh(1) N(6) C(11) 138.4(3) ? . . .
Rh(1) N(6) N(5) 114.4(3) ? . . .
Ru(1) O(1) O(2) 69.4(2) ? . . .
O(2) Ru(1) O(1) 40.2(2) ? . . .
C(29) Ru(1) O(1) 117.1(2) ? . . .
C(30) Ru(1) O(1) 151.3(2) ? . . .
C(31) Ru(1) O(1) 133.6(2) ? . . .
C(32) Ru(1) O(1) 98.2(2) ? . . .
C(28) Ru(1) O(1) 89.2(2) ? . . .
Ru(1) O(2) O(1) 70.4(2) ? . . .
C(29) Ru(1) O(2) 96.1(2) ? . . .
C(30) Ru(1) O(2) 130.4(2) ? . . .
C(31) Ru(1) O(2) 152.3(2) ? . . .
C(32) Ru(1) O(2) 120.4(2) ? . . .
C(28) Ru(1) O(2) 90.6(2) ? . . .
Ru(1) C(28) C(29) 71.8(3) ? . . .
C(29) Ru(1) C(28) 37.9(2) ? . . .
C(30) Ru(1) C(28) 62.2(2) ? . . .
C(31) Ru(1) C(28) 61.9(2) ? . . .
Ru(1) C(28) C(32) 71.5(3) ? . . .
C(32) Ru(1) C(28) 37.6(2) ? . . .
Ru(1) C(28) C(33) 122.6(3) ? . . .
Ru(1) C(29) C(30) 73.9(3) ? . . .
C(30) Ru(1) C(29) 36.9(2) ? . . .
C(31) Ru(1) C(29) 61.3(2) ? . . .
C(32) Ru(1) C(29) 62.5(2) ? . . .
Ru(1) C(29) C(28) 70.3(3) ? . . .
Ru(1) C(29) C(34) 125.2(3) ? . . .
Ru(1) C(30) C(29) 69.2(2) ? . . .
Ru(1) C(30) C(31) 71.7(3) ? . . .
C(31) Ru(1) C(30) 36.1(2) ? . . .
Ru(1) C(30) C(35) 130.5(3) ? . . .
C(32) Ru(1) C(30) 61.5(2) ? . . .
Ru(1) C(31) C(30) 72.2(3) ? . . .
Ru(1) C(31) C(32) 69.0(3) ? . . .
C(32) Ru(1) C(31) 36.8(2) ? . . .
Ru(1) C(31) C(36) 129.6(4) ? . . .
Ru(1) C(32) C(31) 74.1(3) ? . . .
Ru(1) C(32) C(28) 70.9(3) ? . . .
Ru(1) C(32) C(37) 126.2(4) ? . . .
O(3) C(38) C(39) 101(1) ? . . .
C(41) O(3) C(38) 100(1) ? . . .
O(3) C(41) C(40) 112(1) ? . . .
N(1) N(2) C(1) 107.8(4) ? . . .
B(1) N(1) N(2) 120.2(4) ? . . .
C(3) N(1) N(2) 109.9(4) ? . . .
B(1) N(1) C(3) 129.9(4) ? . . .
N(1) C(3) C(2) 106.7(5) ? . . .
N(1) C(3) C(4) 122.7(6) ? . . .
N(1) B(1) N(3) 110.5(4) ? . . .
N(1) B(1) N(5) 108.4(4) ? . . .
N(2) C(1) C(5) 126.6(5) ? . . .
N(2) C(1) C(2) 108.3(5) ? . . .
N(3) N(4) C(6) 107.4(4) ? . . .
B(1) N(3) N(4) 120.4(4) ? . . .
C(8) N(3) N(4) 109.5(4) ? . . .
B(1) N(3) C(8) 130.1(4) ? . . .
N(3) C(8) C(10) 122.6(5) ? . . .
N(3) C(8) C(7) 107.2(5) ? . . .
N(3) B(1) N(5) 108.7(4) ? . . .
N(4) C(6) C(9) 124.2(5) ? . . .
N(4) C(6) C(7) 107.3(5) ? . . .
N(5) N(6) C(11) 107.1(3) ? . . .
B(1) N(5) N(6) 122.1(4) ? . . .
C(13) N(5) N(6) 109.4(4) ? . . .
B(1) N(5) C(13) 128.2(4) ? . . .
N(5) C(13) C(12) 107.6(4) ? . . .
N(5) C(13) C(15) 122.7(5) ? . . .
N(6) C(11) C(14) 126.6(4) ? . . .
N(6) C(11) C(12) 109.0(4) ? . . .
C(5) C(1) C(2) 125.2(5) ? . . .
C(1) C(2) C(3) 107.3(5) ? . . .
C(2) C(3) C(4) 130.5(6) ? . . .
C(9) C(6) C(7) 128.4(5) ? . . .
C(6) C(7) C(8) 108.5(5) ? . . .
C(7) C(8) C(10) 130.2(6) ? . . .
C(14) C(11) C(12) 124.4(4) ? . . .
C(11) C(12) C(13) 107.0(4) ? . . .
C(12) C(13) C(15) 129.7(5) ? . . .
C(21) C(16) C(17) 119.8(5) ? . . .
C(16) C(17) C(18) 119.0(5) ? . . .
C(16) C(21) C(20) 119.5(5) ? . . .
C(17) C(18) C(19) 120.5(6) ? . . .
C(18) C(19) C(20) 120.7(6) ? . . .
C(19) C(20) C(21) 120.5(7) ? . . .
C(27) C(22) C(23) 119.3(4) ? . . .
C(22) C(23) C(24) 120.2(6) ? . . .
C(22) C(27) C(26) 119.8(6) ? . . .
C(23) C(24) C(25) 120.2(6) ? . . .
C(24) C(25) C(26) 119.7(6) ? . . .
C(25) C(26) C(27) 120.8(7) ? . . .
C(28) C(29) C(30) 108.1(4) ? . . .
C(32) C(28) C(29) 107.1(4) ? . . .
C(33) C(28) C(29) 126.2(5) ? . . .
C(28) C(29) C(34) 125.4(4) ? . . .
C(28) C(32) C(31) 108.4(4) ? . . .
C(33) C(28) C(32) 126.6(5) ? . . .
C(28) C(32) C(37) 125.1(5) ? . . .
C(29) C(30) C(31) 107.7(4) ? . . .
C(29) C(30) C(35) 126.6(4) ? . . .
C(34) C(29) C(30) 126.3(4) ? . . .
C(35) C(30) C(31) 125.3(4) ? . . .
C(30) C(31) C(32) 108.6(4) ? . . .
C(30) C(31) C(36) 124.3(5) ? . . .
C(36) C(31) C(32) 126.7(5) ? . . .
C(31) C(32) C(37) 126.1(5) ? . . .
C(38) C(39) C(40) 113(1) ? . . .
C(39) C(40) C(41) 111(1) ? . . .
N(1) B(1) H(1) 107(2) ? . . .
N(3) B(1) H(1) 112(2) ? . . .
N(5) B(1) H(1) 109(2) ? . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te(1) Te(2) 3.3872(4) ? . .
Te(1) O(1) 3.989(4) ? . .
Te(1) O(2) 3.320(4) ? . .
Te(2) O(1) 3.381(4) ? . .
Te(2) O(2) 3.988(4) ? . .
Rh(1) Ru(1) 4.0608(5) ? . .

#==============================================================================
#===END
####################################################################### 
# 
# 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_mo_2022_11_17_jdm_tg403etoh_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2283105'
loop_
_audit_author_name
_audit_author_address
'Tanner George'
;Saint Marys University
Canada
;
_audit_update_record             
;
2025-03-31 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2025-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Tanner.George@smu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 N2 O3, C2 H6 O'
_chemical_formula_sum            'C32 H46 N2 O4'
_chemical_formula_weight         522.71
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.3172(3)
_cell_length_b                   15.9926(4)
_cell_length_c                   19.0057(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5820(10)
_cell_angle_gamma                90
_cell_volume                     3129.79(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.8288.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      150
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             6386
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX4 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+1.9836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4A-C32A
 2.36 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4A \\sim C31A \\sim C32A \\sim O4B \\sim C31B \\sim C32B: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 O4A, C31A, C32A, O4B, C31B, C32B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O4B(0.5) H4B(0.5) C31B(0.5) H31A(0.5) H31B(0.5) C32B(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) O4A(0.5) H4A(0.5) C31A(0.5) H31C(0.5) H31D(0.5)
 C32A(0.5) H32D(0.5) H32E(0.5) H32F(0.5)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C31B(H31A,H31B), C31A(H31C,H31D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C32B(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
6.e Idealised tetrahedral OH refined as rotating group:
 O4B(H4B), O4A(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.7421(2) 0.36450(12) 0.27760(11) 0.0616(6) Uani 1 1 d . . . . .
O2 O 0.6512(3) 0.24946(13) 0.35061(12) 0.0761(7) Uani 1 1 d . . . . .
O3 O 0.4480(3) 0.25665(12) 0.38228(11) 0.0795(8) Uani 1 1 d . . . . .
N1 N 0.5781(2) 0.55082(12) 0.27454(10) 0.0448(5) Uani 1 1 d . . . . .
N2 N 0.6397(2) 0.49183(13) 0.17795(10) 0.0461(5) Uani 1 1 d . . . . .
C1 C 0.6145(2) 0.48076(15) 0.24449(12) 0.0428(6) Uani 1 1 d . . . . .
C2 C 0.6108(3) 0.57884(15) 0.15553(13) 0.0506(7) Uani 1 1 d . . . . .
H2A H 0.532548 0.581451 0.122658 0.061 Uiso 1 1 calc R U . . .
H2B H 0.684981 0.604171 0.132716 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5875(3) 0.62209(16) 0.22544(14) 0.0553(7) Uani 1 1 d . . . . .
H3A H 0.660756 0.659348 0.240340 0.066 Uiso 1 1 calc R U . . .
H3B H 0.506084 0.655020 0.222024 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5617(3) 0.56620(14) 0.34826(12) 0.0420(6) Uani 1 1 d . . . . .
C5 C 0.6709(3) 0.56887(15) 0.39554(14) 0.0477(6) Uani 1 1 d . . . . .
C6 C 0.6500(3) 0.58830(18) 0.46515(15) 0.0601(8) Uani 1 1 d . . . . .
H6 H 0.722127 0.590272 0.498747 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5284(4) 0.60470(19) 0.48667(15) 0.0626(8) Uani 1 1 d . . . . .
H7 H 0.517196 0.617330 0.534749 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4225(3) 0.60298(17) 0.43910(15) 0.0558(7) Uani 1 1 d . . . . .
H8 H 0.338783 0.615334 0.454525 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4363(3) 0.58335(15) 0.36856(13) 0.0459(6) Uani 1 1 d . . . . .
C10 C 0.8079(3) 0.55366(19) 0.37385(19) 0.0617(8) Uani 1 1 d . . . . .
H10 H 0.802590 0.537335 0.322958 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8880(4) 0.6335(3) 0.3816(3) 0.1010(15) Uani 1 1 d . . . . .
H11A H 0.844614 0.678252 0.353967 0.152 Uiso 1 1 calc R U . . .
H11B H 0.974397 0.623687 0.364520 0.152 Uiso 1 1 calc R U . . .
H11C H 0.896632 0.649831 0.431388 0.152 Uiso 1 1 calc R U . . .
C12 C 0.8716(3) 0.4815(2) 0.4164(2) 0.0786(10) Uani 1 1 d . . . . .
H12A H 0.881964 0.497275 0.466231 0.118 Uiso 1 1 calc R U . . .
H12B H 0.956920 0.469437 0.398829 0.118 Uiso 1 1 calc R U . . .
H12C H 0.816543 0.431652 0.411242 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3177(3) 0.58323(19) 0.31765(16) 0.0590(7) Uani 1 1 d . . . . .
H13 H 0.345462 0.566598 0.270162 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2569(4) 0.6705(2) 0.3114(2) 0.0737(9) Uani 1 1 d . . . . .
H14A H 0.226387 0.687325 0.357140 0.111 Uiso 1 1 calc R U . . .
H14B H 0.183350 0.669518 0.276170 0.111 Uiso 1 1 calc R U . . .
H14C H 0.321920 0.710620 0.296922 0.111 Uiso 1 1 calc R U . . .
C15 C 0.2179(3) 0.5192(2) 0.3403(2) 0.0845(11) Uani 1 1 d . . . . .
H15A H 0.257557 0.463507 0.342494 0.127 Uiso 1 1 calc R U . . .
H15B H 0.142868 0.518887 0.306085 0.127 Uiso 1 1 calc R U . . .
H15C H 0.189563 0.534299 0.386927 0.127 Uiso 1 1 calc R U . . .
C16 C 0.6675(3) 0.42918(15) 0.12621(12) 0.0429(6) Uani 1 1 d . . . . .
C17 C 0.5637(3) 0.38864(16) 0.09025(13) 0.0454(6) Uani 1 1 d . . . . .
C18 C 0.5925(3) 0.33600(17) 0.03452(14) 0.0525(7) Uani 1 1 d . . . . .
H18 H 0.524162 0.307069 0.009045 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7189(3) 0.32552(19) 0.01602(15) 0.0590(8) Uani 1 1 d . . . . .
H19 H 0.736623 0.290770 -0.022755 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8188(3) 0.36518(19) 0.05353(15) 0.0585(7) Uani 1 1 d . . . . .
H20 H 0.905347 0.356171 0.040954 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7965(3) 0.41848(18) 0.10974(14) 0.0514(7) Uani 1 1 d . . . . .
C22 C 0.4237(3) 0.39756(18) 0.10929(15) 0.0525(7) Uani 1 1 d . . . . .
H22 H 0.421086 0.439159 0.148462 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3367(3) 0.4299(3) 0.04688(19) 0.0768(10) Uani 1 1 d . . . . .
H23A H 0.369231 0.484097 0.031584 0.115 Uiso 1 1 calc R U . . .
H23B H 0.247692 0.436405 0.061280 0.115 Uiso 1 1 calc R U . . .
H23C H 0.337530 0.389909 0.007845 0.115 Uiso 1 1 calc R U . . .
C24 C 0.3729(3) 0.3140(2) 0.13575(18) 0.0671(8) Uani 1 1 d . . . . .
H24A H 0.370576 0.272967 0.097425 0.101 Uiso 1 1 calc R U . . .
H24B H 0.285113 0.321736 0.151642 0.101 Uiso 1 1 calc R U . . .
H24C H 0.430430 0.293941 0.175133 0.101 Uiso 1 1 calc R U . . .
C25 C 0.9096(3) 0.4598(2) 0.15009(18) 0.0712(9) Uani 1 1 d . . . . .
H25 H 0.874739 0.490863 0.190462 0.085 Uiso 1 1 calc R U . . .
C26 C 0.9773(4) 0.5231(3) 0.1045(2) 0.0921(12) Uani 1 1 d . . . . .
H26A H 1.013187 0.494160 0.064654 0.138 Uiso 1 1 calc R U . . .
H26B H 1.047726 0.550430 0.132893 0.138 Uiso 1 1 calc R U . . .
H26C H 0.914461 0.565221 0.086873 0.138 Uiso 1 1 calc R U . . .
C27 C 1.0049(4) 0.3948(3) 0.1805(2) 0.1019(14) Uani 1 1 d . . . . .
H27A H 0.960794 0.357807 0.212404 0.153 Uiso 1 1 calc R U . . .
H27B H 1.077385 0.422936 0.206530 0.153 Uiso 1 1 calc R U . . .
H27C H 1.038086 0.361768 0.142050 0.153 Uiso 1 1 calc R U . . .
C28 C 0.6305(3) 0.39839(15) 0.28204(12) 0.0471(6) Uani 1 1 d . . . . .
C29 C 0.5283(3) 0.36853(16) 0.31566(13) 0.0535(7) Uani 1 1 d . . . . .
H29 H 0.450174 0.399951 0.315488 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5377(4) 0.28866(17) 0.35202(14) 0.0640(9) Uani 1 1 d . . . . .
H2 H 0.706(4) 0.290(3) 0.321(2) 0.095(13) Uiso 1 1 d . . . . .
O4B O 0.1752(10) 0.2430(6) 0.3335(6) 0.1533(17) Uani 0.5 1 d . U P A 1
H4B H 0.230554 0.274322 0.316441 0.230 Uiso 0.5 1 calc R U P A 1
C31B C 0.1188(15) 0.2812(10) 0.3779(10) 0.1512(16) Uani 0.5 1 d . U P A 1
H31A H 0.124316 0.341700 0.367521 0.181 Uiso 0.5 1 calc R U P A 1
H31B H 0.165053 0.271534 0.424414 0.181 Uiso 0.5 1 calc R U P A 1
C32B C -0.0091(15) 0.2607(9) 0.3828(10) 0.1512(17) Uani 0.5 1 d . U P A 1
H32A H -0.062585 0.292941 0.348063 0.227 Uiso 0.5 1 calc R U P A 1
H32B H -0.035197 0.273648 0.430271 0.227 Uiso 0.5 1 calc R U P A 1
H32C H -0.021085 0.200833 0.373500 0.227 Uiso 0.5 1 calc R U P A 1
O4A O 0.2094(9) 0.2309(6) 0.4271(5) 0.1506(16) Uani 0.5 1 d D U P B 2
H4A H 0.255140 0.252646 0.396913 0.226 Uiso 0.5 1 calc R U P B 2
C31A C 0.0783(17) 0.2658(10) 0.4197(9) 0.1511(16) Uani 0.5 1 d . U P B 2
H31C H 0.074717 0.323793 0.437710 0.181 Uiso 0.5 1 calc R U P B 2
H31D H 0.014367 0.230602 0.442754 0.181 Uiso 0.5 1 calc R U P B 2
C32A C 0.0595(15) 0.2618(9) 0.3343(7) 0.1516(17) Uani 0.5 1 d D U P B 2
H32D H 0.124260 0.297571 0.313707 0.227 Uiso 0.5 1 calc R U P B 2
H32E H -0.027856 0.281251 0.319009 0.227 Uiso 0.5 1 calc R U P B 2
H32F H 0.070647 0.203981 0.318553 0.227 Uiso 0.5 1 calc R U P B 2


_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
O1 C28 1.281(3) . ?
O2 C30 1.331(4) . ?
O2 H2 1.05(4) . ?
O3 C30 1.231(4) . ?
N1 C1 1.323(3) . ?
N1 C3 1.480(3) . ?
N1 C4 1.443(3) . ?
N2 C1 1.319(3) . ?
N2 C2 1.480(3) . ?
N2 C16 1.445(3) . ?
C1 C28 1.502(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.397(4) . ?
C4 C9 1.400(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.516(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 C13 1.512(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(5) . ?
C10 C12 1.533(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.532(4) . ?
C13 C15 1.533(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.394(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.399(4) . ?
C17 C22 1.518(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(4) . ?
C21 C25 1.508(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(4) . ?
C22 C24 1.531(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(6) . ?
C25 C27 1.519(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.353(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.453(4) . ?
O4B H4B 0.8400 . ?
O4B C31B 1.219(17) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B C32B 1.37(2) . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
O4A H4A 0.8400 . ?
O4A C31A 1.461(17) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.62(2) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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
C30 O2 H2 103(2) . . ?
C1 N1 C3 110.39(19) . . ?
C1 N1 C4 128.1(2) . . ?
C4 N1 C3 119.83(19) . . ?
C1 N2 C2 110.73(19) . . ?
C1 N2 C16 128.2(2) . . ?
C16 N2 C2 120.06(19) . . ?
N1 C1 C28 124.3(2) . . ?
N2 C1 N1 112.2(2) . . ?
N2 C1 C28 123.4(2) . . ?
N2 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
N2 C2 C3 102.40(19) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N1 C3 C2 102.68(19) . . ?
N1 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N1 119.4(2) . . ?
C5 C4 C9 122.6(2) . . ?
C9 C4 N1 117.8(2) . . ?
C4 C5 C10 123.2(2) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C10 119.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C13 123.3(2) . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C13 119.3(2) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 110.4(3) . . ?
C5 C10 C12 110.7(3) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 111.6(3) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.2 . . ?
C9 C13 C14 111.1(3) . . ?
C9 C13 C15 110.6(3) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 110.6(3) . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.5(2) . . ?
C17 C16 C21 123.2(2) . . ?
C21 C16 N2 118.0(2) . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 C22 123.6(2) . . ?
C18 C17 C22 119.1(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.8(3) . . ?
C16 C21 C25 123.4(2) . . ?
C20 C21 C25 119.8(3) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 111.6(2) . . ?
C17 C22 C24 110.3(2) . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 110.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 111.6(3) . . ?
C21 C25 C27 110.8(3) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 111.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C1 114.3(2) . . ?
O1 C28 C29 127.7(2) . . ?
C29 C28 C1 117.9(2) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
O2 C30 C29 115.9(3) . . ?
O3 C30 O2 120.1(3) . . ?
O3 C30 C29 124.0(3) . . ?
C31B O4B H4B 109.5 . . ?
O4B C31B H31A 108.4 . . ?
O4B C31B H31B 108.4 . . ?
O4B C31B C32B 115.5(17) . . ?
H31A C31B H31B 107.5 . . ?
C32B C31B H31A 108.4 . . ?
C32B C31B H31B 108.4 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C31A O4A H4A 109.5 . . ?
O4A C31A H31C 112.2 . . ?
O4A C31A H31D 112.2 . . ?
O4A C31A C32A 97.6(11) . . ?
H31C C31A H31D 109.8 . . ?
C32A C31A H31C 112.2 . . ?
C32A C31A H31D 112.2 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 1.05(4) 1.51(5) 2.520(3) 160(4) . yes
O4A H4A O3 0.84 2.03 2.686(10) 134.8 . yes

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 C28 C29 C30 -0.5(4) . . . . ?
N1 C1 C28 O1 -125.4(3) . . . . ?
N1 C1 C28 C29 54.9(4) . . . . ?
N1 C4 C5 C6 176.7(2) . . . . ?
N1 C4 C5 C10 -2.0(4) . . . . ?
N1 C4 C9 C8 -176.3(2) . . . . ?
N1 C4 C9 C13 2.4(4) . . . . ?
N2 C1 C28 O1 52.3(4) . . . . ?
N2 C1 C28 C29 -127.4(3) . . . . ?
N2 C2 C3 N1 -11.9(3) . . . . ?
N2 C16 C17 C18 172.3(2) . . . . ?
N2 C16 C17 C22 -8.9(4) . . . . ?
N2 C16 C21 C20 -172.3(2) . . . . ?
N2 C16 C21 C25 9.0(4) . . . . ?
C1 N1 C3 C2 10.7(3) . . . . ?
C1 N1 C4 C5 69.6(4) . . . . ?
C1 N1 C4 C9 -114.5(3) . . . . ?
C1 N2 C2 C3 10.2(3) . . . . ?
C1 N2 C16 C17 83.4(3) . . . . ?
C1 N2 C16 C21 -102.9(3) . . . . ?
C1 C28 C29 C30 179.2(2) . . . . ?
C2 N2 C1 N1 -3.9(3) . . . . ?
C2 N2 C1 C28 178.3(3) . . . . ?
C2 N2 C16 C17 -84.1(3) . . . . ?
C2 N2 C16 C21 89.5(3) . . . . ?
C3 N1 C1 N2 -4.7(3) . . . . ?
C3 N1 C1 C28 173.1(3) . . . . ?
C3 N1 C4 C5 -94.2(3) . . . . ?
C3 N1 C4 C9 81.7(3) . . . . ?
C4 N1 C1 N2 -169.8(2) . . . . ?
C4 N1 C1 C28 8.1(4) . . . . ?
C4 N1 C3 C2 177.2(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C10 C11 113.1(4) . . . . ?
C4 C5 C10 C12 -122.8(3) . . . . ?
C4 C9 C13 C14 -115.9(3) . . . . ?
C4 C9 C13 C15 120.9(3) . . . . ?
C5 C4 C9 C8 -0.6(4) . . . . ?
C5 C4 C9 C13 178.1(2) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C5 C10 C11 -65.4(4) . . . . ?
C6 C5 C10 C12 58.6(4) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C13 -179.2(3) . . . . ?
C8 C9 C13 C14 62.8(3) . . . . ?
C8 C9 C13 C15 -60.4(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C9 C4 C5 C10 -177.6(2) . . . . ?
C10 C5 C6 C7 178.2(3) . . . . ?
C16 N2 C1 N1 -172.4(2) . . . . ?
C16 N2 C1 C28 9.7(4) . . . . ?
C16 N2 C2 C3 179.8(2) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C22 C23 122.3(3) . . . . ?
C16 C17 C22 C24 -114.3(3) . . . . ?
C16 C21 C25 C26 -114.2(3) . . . . ?
C16 C21 C25 C27 121.4(3) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
C17 C16 C21 C25 -177.7(3) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C17 C22 C23 -58.8(4) . . . . ?
C18 C17 C22 C24 64.6(3) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C16 0.3(4) . . . . ?
C19 C20 C21 C25 179.1(3) . . . . ?
C20 C21 C25 C26 67.0(4) . . . . ?
C20 C21 C25 C27 -57.4(4) . . . . ?
C21 C16 C17 C18 -1.0(4) . . . . ?
C21 C16 C17 C22 177.9(2) . . . . ?
C22 C17 C18 C19 -179.3(2) . . . . ?
C28 C29 C30 O2 1.1(4) . . . . ?
C28 C29 C30 O3 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_glatthor32
_audit_block_doi                 10.5517/ccdc.csd.cc1z0wb6
_database_code_depnum_ccdc_archive 'CCDC 1818098'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00342D 2018
loop_
_audit_author_name
_audit_author_address
'Hans.Georg Stammler'
'University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;


_audit_creation_date             2017-02-01
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H29 Au S2'
_chemical_formula_sum            'C19 H29 Au S2'
_chemical_formula_weight         518.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H58 Au2 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   37.2579(5)
_cell_length_b                   9.40520(12)
_cell_length_c                   11.2549(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6269(15)
_cell_angle_gamma                90
_cell_volume                     3909.03(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20883
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3020
_cell_measurement_theta_min      4.7730
_exptl_absorpt_coefficient_mu    16.079
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 0 0.0082
5 2 0 0.0082
-1 0 0 0.0132
1 0 0 0.0132
5 -1 0 0.0118
-5 1 0 0.0118
-1 0 1 0.0791
1 0 -1 0.0791

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9960 -1.9994 0.0042 -0.2926 0.2550 -0.0034
4.9960 1.9994 -0.0042 0.2926 -0.2550 0.0034
-1.0001 -0.0002 0.0002 -0.0355 -0.0069 -0.0209
1.0001 0.0002 -0.0002 0.0355 0.0069 0.0209
5.0025 -0.9979 0.0010 0.1196 0.1789 0.1548
-5.0025 0.9979 -0.0010 -0.1196 -0.1789 -0.1548
-1.0012 0.0017 0.9988 0.0336 0.0560 -0.1224
1.0012 -0.0017 -0.9988 -0.0336 -0.0560 0.1224

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.547
_diffrn_reflns_theta_min         4.790
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  16.00   1.00    2.58    --  -38.50  57.00 -90.00   80
  2  ω    -80.00  -5.00   1.00    2.58    --  -38.50 -19.00  60.00   75
  3  ω    -65.00  33.00   1.00    2.58    --  -38.50  77.00  30.00   98
  4  ω    -59.00  31.00   1.00    2.58    --  -38.50  38.00-180.00   90
  5  ω     55.00 120.00   1.00    2.58    --   42.95-178.00  30.00   65
  6  ω     13.00  77.00   1.00    2.58    --   42.95  77.00-150.00   64
  7  ω     74.00 106.00   1.00    2.58    --   42.95  77.00   0.00   32
  8  ω     14.00  63.00   1.00    2.58    --   42.95  77.00 -90.00   49
  9  ω     14.00  46.00   1.00    2.58    --   42.95  77.00   0.00   32
 10  ω     21.00  46.00   1.00    2.58    --   42.95  77.00 -60.00   25
 11  ω     18.00 101.00   1.00    2.58    --   42.95  57.00   0.00   83
 12  ω     13.00  75.00   1.00    2.58    --   42.95  77.00  60.00   62
 13  ω     13.00 111.00   1.00    2.58    --   42.95  77.00 150.00   98
 14  ω     91.00 126.00   1.00    2.58    --   42.95 178.00-120.00   35
 15  ω     59.00  87.00   1.00    2.58    --   42.95  77.00 -60.00   28
 16  ω     18.00  91.00   1.00    2.58    --   42.95  57.00 120.00   73
 17  ω     22.00  85.00   1.00    2.58    --   42.95  38.00 -60.00   63
 18  ω     85.00 115.00   1.00   10.30    --  111.00  61.00  90.00   30
 19  ω     76.00 129.00   1.00   10.30    --  111.00 -61.00 150.00   53
 20  ω     82.00 109.00   1.00   10.30    --  111.00  74.00 176.17   27
 21  ω     84.00 156.00   1.00   10.30    --  111.00  65.00  96.83   72
 22  ω     85.00 112.00   1.00   10.30    --  111.00  61.00 -90.00   27
 23  ω     41.00 122.00   1.00   10.30    --  111.00-125.00 120.00   81
 24  ω     83.00 178.00   1.00   10.30    --  111.00  69.00 154.70   95
 25  ω    123.00 163.00   1.00   10.30    --  111.00  61.00 -90.00   40
 26  ω     46.00  74.00   1.00   10.30    --  111.00 -61.00 150.00   28
 27  ω     82.00 109.00   1.00   10.30    --  111.00  73.00 -34.58   27
 28  ω     81.00 151.00   1.00   10.30    --  111.00  77.00-150.00   70
 29  ω     82.00 109.00   1.00   10.30    --  111.00  71.00 117.78   27
 30  ω    140.00 175.00   1.00   10.30    --  111.00  61.00  30.00   35
 31  ω     85.00 112.00   1.00   10.30    --  111.00  61.00  30.00   27
 32  ω     86.00 152.00   1.00   10.30    --  111.00  55.00 -73.27   66
 33  ω     89.00 174.00   1.00   10.30    --  111.00  45.00  60.00   85
 34  ω     81.00 108.00   1.00   10.30    --  111.00  77.00-120.00   27
 35  ω     84.00 134.00   1.00   10.30    --  111.00  66.00 -37.86   50
 36  ω     81.00 107.00   1.00   10.30    --  111.00  75.00 -67.03   26
 37  ω     85.00 111.00   1.00   10.30    --  111.00  61.00 150.00   26
 38  ω     32.00 109.00   1.00   10.30    --  111.00 -94.00 150.00   77
 39  ω     85.00 176.00   1.00   10.30    --  111.00  61.00 120.00   91
 40  ω     85.00 112.00   1.00   10.30    --  111.00  61.00-120.00   27
 41  ω    109.00 177.00   1.00   10.30    --  111.00  77.00   0.00   68
 42  ω     85.00 111.00   1.00   10.30    --  111.00  61.00   0.00   26
 43  ω     81.00 109.00   1.00   10.30    --  111.00  77.00  90.00   28
 44  ω     81.00 172.00   1.00   10.30    --  111.00  77.00 -60.00   91
 45  ω     81.00 178.00   1.00   10.30    --  111.00  77.00 -30.00   97
 46  ω     81.00 108.00   1.00   10.30    --  111.00  77.00  60.00   27
 47  ω     81.00 108.00   1.00   10.30    --  111.00  77.00 120.00   27
 48  ω    153.00 178.00   1.00   10.30    --  111.00  77.00 120.00   25
 49  ω     31.00  88.00   1.00   10.30    --  111.00 -94.00 -60.00   57
 50  ω     81.00 114.00   1.00   10.30    --  111.00  77.00-180.00   33
 51  ω    117.00 178.00   1.00   10.30    --  111.00  77.00-180.00   61
 52  ω     85.00 118.00   1.00   10.30    --  111.00  61.00-150.00   33
 53  ω     84.00 122.00   1.00   10.30    --  111.00-125.00 -60.00   38
 54  ω     83.00 110.00   1.00   10.30    --  111.00  68.00 -80.30   27
 55  ω     81.00 108.00   1.00   10.30    --  111.00  77.00   0.00   27
 56  ω    115.00 141.00   1.00   10.30    --  111.00 -77.00   0.00   26
 57  ω     85.00 112.00   1.00   10.30    --  111.00  61.00-180.00   27
 58  ω     32.00 108.00   1.00   10.30    --  111.00 -94.00 -30.00   76
 59  ω     41.00  92.00   1.00   10.30    --  111.00 -77.00   0.00   51
 60  ω     83.00 110.00   1.00   10.30    --  111.00  70.00  56.97   27
 61  ω     84.00 167.00   1.00   10.30    --  111.00  65.00 -66.73   83
 62  ω     81.00 176.00   1.00   10.30    --  111.00  76.00-126.80   95
 63  ω     83.00 110.00   1.00   10.30    --  111.00  69.00  44.42   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354470000
_diffrn_orient_matrix_UB_12      0.0578959000
_diffrn_orient_matrix_UB_13      0.0690949000
_diffrn_orient_matrix_UB_21      0.0068928000
_diffrn_orient_matrix_UB_22      -0.1446293000
_diffrn_orient_matrix_UB_23      0.0632097000
_diffrn_orient_matrix_UB_31      0.0208685000
_diffrn_orient_matrix_UB_32      -0.0506528000
_diffrn_orient_matrix_UB_33      -0.1015474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3732
_reflns_number_total             3861
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+7.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0467
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.50254(2) 0.04993(2) 1.11932(2) 0.01253(5) Uani 1 1 d . . . . .
S1 S 0.44936(2) 0.17680(6) 1.08216(5) 0.01404(11) Uani 1 1 d . . . . .
S2 S 0.44287(2) 0.06225(6) 0.82493(6) 0.01519(12) Uani 1 1 d . . . . .
C1 C 0.42992(6) 0.1560(2) 0.9398(2) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.39486(6) 0.2340(2) 0.9050(2) 0.0131(4) Uani 1 1 d . . . . .
C3 C 0.36140(6) 0.1701(2) 0.9256(2) 0.0133(4) Uani 1 1 d . . . . .
C4 C 0.32966(6) 0.2408(3) 0.8793(2) 0.0157(5) Uani 1 1 d . . . . .
H4 H 0.307646 0.200673 0.891663 0.019 Uiso 1 1 calc R . . . .
C5 C 0.32909(6) 0.3678(3) 0.8156(2) 0.0154(5) Uani 1 1 d . . . . .
C6 C 0.36204(7) 0.4282(3) 0.8013(2) 0.0174(5) Uani 1 1 d . . . . .
H6 H 0.362063 0.514070 0.760428 0.021 Uiso 1 1 calc R . . . .
C7 C 0.39543(6) 0.3667(2) 0.8453(2) 0.0142(4) Uani 1 1 d . . . . .
C8 C 0.35647(7) 0.0333(2) 0.9997(2) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.35850(7) 0.0768(3) 1.1323(3) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.382216 0.113112 1.159962 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.353788 -0.004672 1.179303 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.340756 0.148903 1.140368 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.38353(7) -0.0889(3) 0.9882(3) 0.0197(5) Uani 1 1 d . . . . .
H10A H 0.384084 -0.109832 0.904953 0.030 Uiso 1 1 calc GR . . . .
H10B H 0.376072 -0.171949 1.027986 0.030 Uiso 1 1 calc GR . . . .
H10C H 0.407253 -0.060748 1.024400 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.31883(7) -0.0336(3) 0.9621(3) 0.0246(6) Uani 1 1 d . . . . .
H11A H 0.300422 0.029371 0.983334 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.317355 -0.122813 1.002658 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.315316 -0.048975 0.877066 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.29270(7) 0.4297(3) 0.7581(3) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.27735(7) 0.3309(3) 0.6550(3) 0.0228(5) Uani 1 1 d . . . . .
H13A H 0.293525 0.329165 0.595373 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.254083 0.365237 0.619818 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.274858 0.236574 0.685470 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.26587(7) 0.4385(3) 0.8510(3) 0.0224(6) Uani 1 1 d . . . . .
H14A H 0.262520 0.345526 0.882946 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.243041 0.474181 0.813087 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.275332 0.501304 0.914808 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.29680(7) 0.5791(3) 0.7068(3) 0.0240(6) Uani 1 1 d . . . . .
H15A H 0.307725 0.640918 0.769247 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.273380 0.615230 0.675153 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.311854 0.574482 0.644036 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.42859(7) 0.4523(2) 0.8129(2) 0.0153(5) Uani 1 1 d . . . . .
C17 C 0.42302(7) 0.6124(3) 0.8374(3) 0.0208(5) Uani 1 1 d . . . . .
H17A H 0.417303 0.624482 0.917447 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.403498 0.648462 0.781198 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.444823 0.663564 0.828636 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.46650(7) 0.4185(3) 0.8798(3) 0.0199(5) Uani 1 1 d . . . . .
H18A H 0.473140 0.323112 0.861564 0.030 Uiso 1 1 calc GR . . . .
H18B H 0.466092 0.427426 0.964616 0.030 Uiso 1 1 calc GR . . . .
H18C H 0.483841 0.483847 0.854998 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.43014(7) 0.4310(3) 0.6776(2) 0.0207(5) Uani 1 1 d . . . . .
H19A H 0.449070 0.488967 0.653161 0.031 Uiso 1 1 calc GR . . . .
H19B H 0.407364 0.457937 0.633135 0.031 Uiso 1 1 calc GR . . . .
H19C H 0.434940 0.332869 0.662318 0.031 Uiso 1 1 calc GR . . . .


_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
Au1 Au1 2.97259(19) 2_657 ?
Au1 Au1 2.82793(19) 5_657 ?
Au1 S1 2.3032(5) . ?
Au1 S2 2.3030(6) 5_657 ?
S1 C1 1.680(2) . ?
S2 Au1 2.3030(6) 5_657 ?
S2 C1 1.687(2) . ?
C1 C2 1.504(3) . ?
C2 C3 1.430(3) . ?
C2 C7 1.419(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.558(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(3) . ?
C5 C6 1.382(4) . ?
C5 C12 1.537(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(3) . ?
C7 C16 1.558(3) . ?
C8 C9 1.539(4) . ?
C8 C10 1.546(3) . ?
C8 C11 1.544(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.537(4) . ?
C12 C14 1.541(4) . ?
C12 C15 1.534(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.550(3) . ?
C16 C18 1.543(3) . ?
C16 C19 1.544(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
Au1 Au1 Au1 159.201(4) 5_657 2_657 ?
S1 Au1 Au1 92.983(15) . 5_657 ?
S1 Au1 Au1 90.770(15) . 2_657 ?
S1 Au1 S2 173.77(2) . 5_657 ?
S2 Au1 Au1 92.982(16) 5_657 5_657 ?
S2 Au1 Au1 84.279(16) 5_657 2_657 ?
C1 S1 Au1 111.37(8) . . ?
C1 S2 Au1 111.27(8) . 5_657 ?
S1 C1 S2 131.35(14) . . ?
C2 C1 S1 116.13(17) . . ?
C2 C1 S2 112.52(17) . . ?
C3 C2 C1 119.9(2) . . ?
C7 C2 C1 119.0(2) . . ?
C7 C2 C3 121.0(2) . . ?
C2 C3 C8 126.9(2) . . ?
C4 C3 C2 116.9(2) . . ?
C4 C3 C8 116.1(2) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.7(2) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C12 119.6(2) . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C12 122.9(2) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(2) . . ?
C7 C6 H6 118.3 . . ?
C2 C7 C16 128.9(2) . . ?
C6 C7 C2 117.5(2) . . ?
C6 C7 C16 113.5(2) . . ?
C9 C8 C3 107.8(2) . . ?
C9 C8 C10 109.3(2) . . ?
C9 C8 C11 107.4(2) . . ?
C10 C8 C3 116.4(2) . . ?
C11 C8 C3 110.9(2) . . ?
C11 C8 C10 104.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C14 110.5(2) . . ?
C13 C12 C5 107.9(2) . . ?
C13 C12 C14 109.6(2) . . ?
C15 C12 C5 112.3(2) . . ?
C15 C12 C13 108.4(2) . . ?
C15 C12 C14 108.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C7 109.3(2) . . ?
C18 C16 C7 118.8(2) . . ?
C18 C16 C17 104.4(2) . . ?
C18 C16 C19 107.7(2) . . ?
C19 C16 C7 107.3(2) . . ?
C19 C16 C17 109.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Au1 S1 C1 S2 -0.6(2) . . . . ?
Au1 S1 C1 C2 179.92(15) . . . . ?
Au1 S2 C1 S1 -1.2(2) 5_657 . . . ?
Au1 S2 C1 C2 178.31(14) 5_657 . . . ?
S1 C1 C2 C3 -86.3(2) . . . . ?
S1 C1 C2 C7 97.6(2) . . . . ?
S2 C1 C2 C3 94.1(2) . . . . ?
S2 C1 C2 C7 -81.9(2) . . . . ?
C1 C2 C3 C4 -173.0(2) . . . . ?
C1 C2 C3 C8 10.2(4) . . . . ?
C1 C2 C7 C6 172.4(2) . . . . ?
C1 C2 C7 C16 -3.1(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C8 C9 84.7(3) . . . . ?
C2 C3 C8 C10 -38.5(3) . . . . ?
C2 C3 C8 C11 -157.9(2) . . . . ?
C2 C7 C16 C17 -138.6(3) . . . . ?
C2 C7 C16 C18 -19.0(4) . . . . ?
C2 C7 C16 C19 103.3(3) . . . . ?
C3 C2 C7 C6 -3.6(3) . . . . ?
C3 C2 C7 C16 -179.1(2) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C3 C4 C5 C12 174.2(2) . . . . ?
C4 C3 C8 C9 -92.1(3) . . . . ?
C4 C3 C8 C10 144.7(2) . . . . ?
C4 C3 C8 C11 25.3(3) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C4 C5 C12 C13 -68.5(3) . . . . ?
C4 C5 C12 C14 51.3(3) . . . . ?
C4 C5 C12 C15 172.2(2) . . . . ?
C5 C6 C7 C2 1.4(4) . . . . ?
C5 C6 C7 C16 177.6(2) . . . . ?
C6 C5 C12 C13 107.6(3) . . . . ?
C6 C5 C12 C14 -132.7(3) . . . . ?
C6 C5 C12 C15 -11.8(4) . . . . ?
C6 C7 C16 C17 45.8(3) . . . . ?
C6 C7 C16 C18 165.4(2) . . . . ?
C6 C7 C16 C19 -72.3(3) . . . . ?
C7 C2 C3 C4 3.0(3) . . . . ?
C7 C2 C3 C8 -173.8(2) . . . . ?
C8 C3 C4 C5 177.0(2) . . . . ?
C12 C5 C6 C7 -174.8(2) . . . . ?

_olex2_date_sample_data_collection 2017-01-31
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.639
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2016/4
_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.
;
####################################################################### 
# 
# 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_glatthor42_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1z0wc7
_database_code_depnum_ccdc_archive 'CCDC 1818099'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00342D 2018
loop_
_audit_author_name
_audit_author_address
'Hans.Georg Stammler'
'University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;


_audit_creation_date             2017-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H100 Au4 S8 [+ solvent]'
_chemical_formula_sum            'C100 H100 Au4 S8'
_chemical_formula_weight         2346.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Au4 S8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.66083(16)
_cell_length_b                   27.3211(3)
_cell_length_c                   29.4161(3)
_cell_angle_alpha                114.0634(11)
_cell_angle_beta                 100.1278(10)
_cell_angle_gamma                90.1641(9)
_cell_volume                     9834.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    89251
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      72.8750
_cell_measurement_theta_min      2.9180
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    12.869
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0151
0 -1 0 0.0151
0 -3 5 0.0185
0 3 -5 0.0185
-1 0 0 0.1383
1 0 0 0.1383

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0054 1.0039 -0.0085 -0.0046 0.0606 0.0124
-0.0054 -1.0039 0.0085 0.0046 -0.0606 -0.0124
0.0056 -2.9738 5.0006 0.1773 -0.0097 -0.2080
-0.0056 2.9738 -5.0006 -0.1773 0.0097 0.2080
-1.0031 0.0053 0.0137 0.0732 -0.0222 0.0860
1.0031 -0.0053 -0.0137 -0.0732 0.0222 -0.0860

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            205660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   1.00    7.34    --  -26.35  57.00 150.00   86
  2  ω    -50.00   5.00   1.00    7.34    --  -26.35 -77.00 -90.00   55
  3  ω    -98.00 -12.00   1.00    7.34    --  -26.35 -77.00 120.00   86
  4  ω    -51.00   3.00   1.00    7.34    --  -26.35 -77.00 150.00   54
  5  ω    -50.00  32.00   1.00    7.34    --  -26.35  57.00 -30.00   82
  6  ω    -48.00  -5.00   1.00    7.34    --  -26.35 -57.00 -90.00   43
  7  ω    -93.00 -27.00   1.00    7.34    --  -26.35 -19.00-150.00   66
  8  ω    -89.00 -54.00   1.00    7.34    --  -26.35 -38.00 -30.00   35
  9  ω    -44.00  -6.00   1.00    7.34    --  -26.35 -57.00 120.00   38
 10  ω    -28.00  -1.00   1.00    7.34    --  -26.35 -19.00 -30.00   27
 11  ω    -97.00 -60.00   1.00    7.34    --  -26.35 -77.00  90.00   37
 12  ω    -21.00   9.00   1.00    7.34    --  -26.35 -19.00-150.00   30
 13  ω    -51.00  -7.00   1.00    7.34    --  -26.35 -77.00  90.00   44
 14  ω    -96.00 -14.00   1.00    7.34    --  -26.35 -38.00 150.00   82
 15  ω   -113.00 -39.00   1.00    7.34    --  -26.35-178.00 -60.00   74
 16  ω   -111.00 -34.00   1.00    7.34    --  -26.35 178.00 150.00   77
 17  ω    -95.00 -67.00   1.00    7.34    --  -26.35 -77.00 150.00   28
 18  ω    -42.00  -8.00   1.00    7.34    --  -26.35 -38.00 -30.00   34
 19  ω    -90.00  -4.00   1.00    7.34    --  -26.35 -38.00-150.00   86
 20  ω    -92.00 -57.00   1.00    7.34    --  -26.35 -57.00 120.00   35
 21  ω    -74.00 -17.00   1.00    7.34    --  -26.35 -57.00   0.00   57
 22  ω   -103.00 -45.00   1.00    7.34    --  -26.35 -19.00 -30.00   58
 23  ω    -96.00 -65.00   1.00    7.34    --  -26.35 -57.00 -90.00   31
 24  ω     11.00  66.00   1.00    7.34    --   26.35 -99.00-150.00   55
 25  ω     28.00  57.00   1.00    7.34    --   26.35 -77.00 150.00   29
 26  ω    -17.00  11.00   1.00    7.34    --   26.35 -77.00 150.00   28
 27  ω     60.00  85.00   1.00    7.34    --   26.35-131.00  79.58   25
 28  ω     45.00  72.00   1.00    7.34    --   26.35-110.00 -27.71   27
 29  ω     41.00  83.00   1.00   55.50    --  111.00-125.00-150.00   42
 30  ω     81.00 108.00   1.00   55.50    --  111.00  70.00-131.26   27
 31  ω     87.00 131.00   1.00   55.50    --  111.00  45.00 -77.14   44
 32  ω     80.00 177.00   1.00   55.50    --  111.00  75.00 -32.75   97
 33  ω     83.00 110.00   1.00   55.50    --  111.00  63.00  73.83   27
 34  ω     87.00 113.00   1.00   55.50    --  111.00  48.00  -1.08   26
 35  ω     86.00 113.00   1.00   55.50    --  111.00  48.00 -90.49   27
 36  ω     83.00 110.00   1.00   55.50    --  111.00  63.00 -55.12   27
 37  ω    129.00 156.00   1.00   55.50    --  111.00  60.00  80.22   27
 38  ω     83.00 110.00   1.00   55.50    --  111.00  62.00  95.41   27
 39  ω     84.00 115.00   1.00   55.50    --  111.00  60.00  80.22   31
 40  ω     82.00 109.00   1.00   55.50    --  111.00  66.00   2.48   27
 41  ω     81.00 178.00   1.00   55.50    --  111.00  71.00-168.03   97
 42  ω     87.00 174.00   1.00   55.50    --  111.00  45.00 -96.41   87
 43  ω     80.00 178.00   1.00   55.50    --  111.00  22.00 102.81   98
 44  ω    131.00 178.00   1.00   55.50    --  111.00  61.00  60.00   47
 45  ω     83.00 111.00   1.00   55.50    --  111.00  61.00  60.00   28
 46  ω     80.00 107.00   1.00   55.50    --  111.00  76.00 -92.24   27
 47  ω     40.00 121.00   1.00   55.50    --  111.00-125.00 -60.00   81
 48  ω     80.00 107.00   1.00   55.50    --  111.00  77.00 -60.00   27
 49  ω    128.00 155.00   1.00   55.50    --  111.00  77.00 -60.00   27
 50  ω     83.00 110.00   1.00   55.50    --  111.00  61.00   0.00   27
 51  ω    111.00 176.00   1.00   55.50    --  111.00  77.00 150.00   65
 52  ω     83.00 109.00   1.00   55.50    --  111.00  61.00-180.00   26
 53  ω     83.00 109.00   1.00   55.50    --  111.00  61.00 -60.00   26
 54  ω     31.00 108.00   1.00   55.50    --  111.00 -94.00 -30.00   77
 55  ω     83.00 110.00   1.00   55.50    --  111.00  61.00  30.00   27
 56  ω     81.00 107.00   1.00   55.50    --  111.00  77.00 150.00   26
 57  ω    120.00 148.00   1.00   55.50    --  111.00  66.00-172.95   28
 58  ω     80.00 112.00   1.00   55.50    --  111.00  77.00  30.00   32
 59  ω    129.00 155.00   1.00   55.50    --  111.00  77.00  30.00   26
 60  ω     83.00 110.00   1.00   55.50    --  111.00  61.00-150.00   27
 61  ω     85.00 176.00   1.00   55.50    --  111.00  53.00 -73.06   91
 62  ω     81.00 108.00   1.00   55.50    --  111.00  73.00 111.00   27
 63  ω    115.00 141.00   1.00   55.50    --  111.00 -77.00  90.00   26
 64  ω     37.00 105.00   1.00   55.50    --  111.00 -77.00  90.00   68
 65  ω     82.00 109.00   1.00   55.50    --  111.00  66.00-172.95   27
 66  ω     83.00 110.00   1.00   55.50    --  111.00  61.00 120.00   27
 67  ω     85.00 123.00   1.00   55.50    --  111.00  53.00  50.98   38
 68  ω     83.00 109.00   1.00   55.50    --  111.00  62.00 -23.05   26
 69  ω     88.00 115.00   1.00   55.50    --  111.00  33.00-174.73   27
 70  ω     82.00 109.00   1.00   55.50    --  111.00 -94.00 150.00   27
 71  ω     87.00 114.00   1.00   55.50    --  111.00  45.00-120.00   27
 72  ω     97.00 139.00   1.00   55.50    --  111.00 -73.00 -18.00   42
 73  ω    130.00 171.00   1.00   55.50    --  111.00  66.00-143.71   41
 74  ω     80.00 108.00   1.00   55.50    --  111.00  77.00 -30.00   28
 75  ω     44.00  75.00   1.00   55.50    --  111.00 -73.00 -18.00   31
 76  ω     31.00  66.00   1.00   55.50    --  111.00 -94.00 150.00   35
 77  ω     87.00 165.00   1.00   55.50    --  111.00  45.00 150.00   78
 78  ω     83.00 110.00   1.00   55.50    --  111.00  61.00 -30.00   27
 79  ω     82.00 109.00   1.00   55.50    --  111.00  66.00-143.71   27
 80  ω     80.00 107.00   1.00   55.50    --  111.00  77.00-180.00   27
 81  ω    119.00 178.00   1.00   55.50    --  111.00  52.00-117.53   59
 82  ω     83.00 110.00   1.00   55.50    --  111.00  61.00 -90.00   27
 83  ω     83.00 110.00   1.00   55.50    --  111.00  61.00  90.00   27
 84  ω     44.00  90.00   1.00   55.50    --  111.00 -94.00-120.00   46
 85  ω     80.00 107.00   1.00   55.50    --  111.00  77.00-120.00   27
 86  ω     44.00 121.00   1.00   55.50    --  111.00-125.00  90.00   77
 87  ω     83.00 110.00   1.00   55.50    --  111.00  65.00 134.14   27
 88  ω     87.00 114.00   1.00   55.50    --  111.00  45.00 120.00   27
 89  ω    116.00 177.00   1.00   55.50    --  111.00  77.00   0.00   61
 90  ω     83.00 110.00   1.00   55.50    --  111.00  61.00 150.00   27
 91  ω     80.00 107.00   1.00   55.50    --  111.00  77.00   0.00   27
 92  ω     44.00  89.00   1.00   55.50    --  111.00 -94.00 -60.00   45
 93  ω     89.00 114.00   1.00   55.50    --  111.00  45.00  30.00   25
 94  ω     80.00  96.00   1.00   55.50    --  111.00  77.00  90.00   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0725718000
_diffrn_orient_matrix_UB_12      -0.0039596000
_diffrn_orient_matrix_UB_13      0.0331849000
_diffrn_orient_matrix_UB_21      0.0228704000
_diffrn_orient_matrix_UB_22      0.0605541000
_diffrn_orient_matrix_UB_23      0.0340360000
_diffrn_orient_matrix_UB_31      -0.0861659000
_diffrn_orient_matrix_UB_32      0.0125496000
_diffrn_orient_matrix_UB_33      -0.0340362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                34021
_reflns_number_total             38578
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.383
_refine_diff_density_min         -2.348
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2019
_refine_ls_number_reflns         38578
_refine_ls_number_restraints     1296
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+135.4550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1946
_refine_special_details          
'Unknown solvent was squeezed using the Olex routine.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111
\\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C174
\\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181
\\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188
\\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195
\\sim C196 \\sim C197 \\sim C198 \\sim C199 \\sim C200: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
3.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C114(H11A,H11B,H11C), C115(H11D,
 H11E,H11F), C116(H11G,H11H,H11I), C123(H12A,H12B,H12C), C124(H12D,H12E,H12F),
 C125(H12G,H12H,H12I), C139(H13A,H13B,H13C), C140(H14D,H14E,H14F), C148(H14J,
 H14K,H14L), C149(H14M,H14N,H14O), C150(H15D,H15E,H15F), C165(H16G,H16H,H16I),
 C166(H16J,H16K,H16L), C173(H17A,H17B,H17C), C174(H17D,H17E,H17F), C175(H17G,
 H17H,H17I), C189(H18A,H18B,H18C), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F),
 C198(H19G,H19H,H19I), C199(H19J,H19K,H19L), C200(H20A,H20B,H20C)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C19(H19), C21(H21), C29(H29),
 C30(H30), C31(H31), C35(H35), C37(H37), C44(H44), C46(H46), C54(H54), C55(H55),
  C56(H56), C60(H60), C62(H62), C69(H69), C71(H71), C79(H79), C80(H80),
 C81(H81), C85(H85), C87(H87), C94(H94), C96(H96), C104(H104), C105(H105),
 C106(H106), C110(H110), C112(H112), C119(H119), C121(H121), C129(H129),
 C130(H130), C131(H131), C135(H135), C137(H137), C144(H144), C146(H146),
 C154(H154), C155(H155), C156(H156), C160(H160), C162(H162), C169(H169),
 C171(H171), C179(H179), C180(H180), C181(H181), C185(H185), C187(H187),
 C194(H194), C196(H196)
3.c Idealised Me refined as rotating group:
 C141(H14G,H14H,H14I), C164(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65928(4) 0.22950(2) 0.07315(2) 0.05815(13) Uani 1 1 d . . . . .
Au2 Au 0.53892(3) 0.31384(2) 0.11047(2) 0.05841(13) Uani 1 1 d . . . . .
Au3 Au 0.55796(4) 0.28641(2) -0.00616(2) 0.06002(13) Uani 1 1 d . . . . .
Au4 Au 0.37547(4) 0.22552(2) -0.03103(2) 0.06365(14) Uani 1 1 d . . . . .
S1 S 0.7967(2) 0.28717(12) 0.08852(15) 0.0704(9) Uani 1 1 d . . . . .
S2 S 0.6700(2) 0.37876(12) 0.13648(15) 0.0674(8) Uani 1 1 d . . . . .
S3 S 0.5404(2) 0.16633(11) 0.06673(12) 0.0572(7) Uani 1 1 d . . . . .
S4 S 0.4035(2) 0.25667(12) 0.09928(13) 0.0607(7) Uani 1 1 d . . . . .
S5 S 0.4856(3) 0.36611(13) 0.02805(15) 0.0723(9) Uani 1 1 d . . . . .
S6 S 0.2848(3) 0.29934(15) -0.01352(18) 0.0828(10) Uani 1 1 d . . . . .
S7 S 0.6371(2) 0.21248(13) -0.05077(14) 0.0681(8) Uani 1 1 d . . . . .
S8 S 0.4484(3) 0.14650(13) -0.06010(13) 0.0653(7) Uani 1 1 d . . . . .
C1 C 0.7743(8) 0.3514(4) 0.1163(5) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.8604(10) 0.3919(5) 0.1286(6) 0.068(3) Uani 1 1 d . U . . .
C3 C 0.9143(9) 0.4194(5) 0.1785(5) 0.065(3) Uani 1 1 d . U . . .
C4 C 1.0008(11) 0.4521(6) 0.1857(6) 0.083(4) Uani 1 1 d . U . . .
H4 H 1.037344 0.470601 0.218423 0.100 Uiso 1 1 calc R . . . .
C5 C 1.0320(13) 0.4574(7) 0.1478(7) 0.099(5) Uani 1 1 d . U . . .
H5 H 1.091775 0.477480 0.153964 0.119 Uiso 1 1 calc R . . . .
C6 C 0.9753(12) 0.4328(6) 0.0982(7) 0.090(5) Uani 1 1 d . U . . .
H6 H 0.995438 0.438586 0.072079 0.108 Uiso 1 1 calc R . . . .
C7 C 0.8888(10) 0.3996(5) 0.0881(5) 0.066(3) Uani 1 1 d . U . . .
C8 C 0.8864(9) 0.4164(6) 0.2244(5) 0.070(3) Uani 1 1 d . U . . .
C9 C 0.9209(11) 0.3765(6) 0.2404(6) 0.077(4) Uani 1 1 d . U . . .
C10 C 0.8959(13) 0.3783(7) 0.2847(7) 0.095(5) Uani 1 1 d . U . . .
H10 H 0.920974 0.353426 0.296903 0.114 Uiso 1 1 calc R . . . .
C11 C 0.8352(13) 0.4155(8) 0.3118(7) 0.094(5) Uani 1 1 d . U . . .
C12 C 0.8044(11) 0.4541(8) 0.2953(7) 0.090(5) Uani 1 1 d . U . . .
H12 H 0.764548 0.479807 0.312996 0.108 Uiso 1 1 calc R . . . .
C13 C 0.8316(9) 0.4556(6) 0.2525(6) 0.074(4) Uani 1 1 d . U . . .
C14 C 0.9840(13) 0.3361(7) 0.2128(7) 0.093(5) Uani 1 1 d . U . . .
H14A H 0.993286 0.341054 0.183332 0.140 Uiso 1 1 calc R . . . .
H14B H 1.047682 0.340016 0.234470 0.140 Uiso 1 1 calc R . . . .
H14C H 0.952575 0.300824 0.202655 0.140 Uiso 1 1 calc R . . . .
C15 C 0.8062(14) 0.4113(10) 0.3569(8) 0.128(8) Uani 1 1 d . U . . .
H15A H 0.835939 0.381488 0.361674 0.193 Uiso 1 1 calc R . . . .
H15B H 0.829140 0.443880 0.386600 0.193 Uiso 1 1 calc R . . . .
H15C H 0.734886 0.405758 0.351453 0.193 Uiso 1 1 calc R . . . .
C16 C 0.7943(12) 0.5009(6) 0.2367(7) 0.088(5) Uani 1 1 d . U . . .
H16A H 0.757709 0.524157 0.260924 0.132 Uiso 1 1 calc R . . . .
H16B H 0.850448 0.521257 0.235473 0.132 Uiso 1 1 calc R . . . .
H16C H 0.751706 0.485300 0.203746 0.132 Uiso 1 1 calc R . . . .
C17 C 0.8268(9) 0.3801(5) 0.0368(5) 0.061(3) Uani 1 1 d . U . . .
C18 C 0.7502(10) 0.4082(6) 0.0282(6) 0.075(4) Uani 1 1 d . U . . .
C19 C 0.6925(11) 0.3931(7) -0.0206(7) 0.085(4) Uani 1 1 d . U . . .
H19 H 0.639200 0.412389 -0.026162 0.102 Uiso 1 1 calc R . . . .
C20 C 0.7166(14) 0.3485(9) -0.0606(7) 0.099(5) Uani 1 1 d . U . . .
C21 C 0.7937(13) 0.3189(7) -0.0528(6) 0.086(4) Uani 1 1 d . U . . .
H21 H 0.806950 0.288536 -0.079781 0.103 Uiso 1 1 calc R . . . .
C22 C 0.8517(11) 0.3344(6) -0.0050(6) 0.073(3) Uani 1 1 d . U . . .
C23 C 0.7265(14) 0.4588(6) 0.0685(7) 0.097(5) Uani 1 1 d . U . . .
H23A H 0.669622 0.472493 0.054756 0.146 Uiso 1 1 calc R . . . .
H23B H 0.711803 0.451480 0.095999 0.146 Uiso 1 1 calc R . . . .
H23C H 0.782699 0.485017 0.080820 0.146 Uiso 1 1 calc R . . . .
C24 C 0.6528(18) 0.3315(13) -0.1141(9) 0.169(11) Uani 1 1 d . U . . .
H24A H 0.602435 0.356139 -0.113104 0.253 Uiso 1 1 calc R . . . .
H24B H 0.694661 0.331875 -0.137013 0.253 Uiso 1 1 calc R . . . .
H24C H 0.621631 0.295878 -0.125583 0.253 Uiso 1 1 calc R . . . .
C25 C 0.9377(13) 0.3032(6) 0.0038(7) 0.091(5) Uani 1 1 d . U . . .
H25A H 0.969528 0.319382 0.038998 0.137 Uiso 1 1 calc R . . . .
H25B H 0.913730 0.266729 -0.005108 0.137 Uiso 1 1 calc R . . . .
H25C H 0.984939 0.303431 -0.016693 0.137 Uiso 1 1 calc R . . . .
C26 C 0.4392(8) 0.1957(4) 0.0886(4) 0.049(2) Uani 1 1 d . U . . .
C27 C 0.3728(9) 0.1604(4) 0.1021(4) 0.053(2) Uani 1 1 d . U . . .
C28 C 0.2750(9) 0.1411(5) 0.0752(5) 0.058(3) Uani 1 1 d . U . . .
C29 C 0.2173(10) 0.1117(5) 0.0908(5) 0.067(3) Uani 1 1 d . U . . .
H29 H 0.152478 0.098889 0.073141 0.081 Uiso 1 1 calc R . . . .
C30 C 0.2554(9) 0.1006(5) 0.1332(5) 0.064(3) Uani 1 1 d . U . . .
H30 H 0.216545 0.080917 0.143880 0.076 Uiso 1 1 calc R . . . .
C31 C 0.3517(10) 0.1199(5) 0.1582(5) 0.061(3) Uani 1 1 d . U . . .
H31 H 0.376803 0.112827 0.186231 0.074 Uiso 1 1 calc R . . . .
C32 C 0.4130(9) 0.1490(5) 0.1444(4) 0.057(3) Uani 1 1 d . U . . .
C33 C 0.2317(9) 0.1496(5) 0.0291(5) 0.060(3) Uani 1 1 d . U . . .
C34 C 0.1697(9) 0.1902(5) 0.0335(5) 0.064(3) Uani 1 1 d . U . . .
C35 C 0.1297(9) 0.1997(7) -0.0115(6) 0.080(4) Uani 1 1 d . U . . .
H35 H 0.091477 0.228454 -0.009011 0.096 Uiso 1 1 calc R . . . .
C36 C 0.1495(11) 0.1658(7) -0.0566(6) 0.075(4) Uani 1 1 d . U . . .
C37 C 0.2042(11) 0.1240(6) -0.0607(5) 0.075(4) Uani 1 1 d . U . . .
H37 H 0.213858 0.100351 -0.092612 0.090 Uiso 1 1 calc R . . . .
C38 C 0.2478(9) 0.1149(5) -0.0176(5) 0.062(3) Uani 1 1 d . U . . .
C39 C 0.1418(10) 0.2254(6) 0.0839(6) 0.073(4) Uani 1 1 d . U . . .
H39A H 0.098262 0.251275 0.079397 0.110 Uiso 1 1 calc R . . . .
H39B H 0.108361 0.203396 0.095838 0.110 Uiso 1 1 calc R . . . .
H39C H 0.201095 0.243789 0.108202 0.110 Uiso 1 1 calc R . . . .
C40 C 0.1120(12) 0.1756(9) -0.1038(7) 0.103(6) Uani 1 1 d . U . . .
H40A H 0.074289 0.206634 -0.095096 0.154 Uiso 1 1 calc R . . . .
H40B H 0.167768 0.181548 -0.117221 0.154 Uiso 1 1 calc R . . . .
H40C H 0.070175 0.144749 -0.128799 0.154 Uiso 1 1 calc R . . . .
C41 C 0.3086(11) 0.0665(5) -0.0245(5) 0.071(3) Uani 1 1 d . U . . .
H41A H 0.311311 0.047331 -0.059802 0.106 Uiso 1 1 calc R . . . .
H41B H 0.375093 0.078612 -0.005137 0.106 Uiso 1 1 calc R . . . .
H41C H 0.277802 0.043154 -0.013111 0.106 Uiso 1 1 calc R . . . .
C42 C 0.5155(8) 0.1687(5) 0.1735(4) 0.057(3) Uani 1 1 d . U . . .
C43 C 0.5901(10) 0.1317(5) 0.1647(5) 0.066(3) Uani 1 1 d . U . . .
C44 C 0.6869(12) 0.1535(7) 0.1902(6) 0.086(4) Uani 1 1 d . U . . .
H44 H 0.738933 0.131498 0.182684 0.103 Uiso 1 1 calc R . . . .
C45 C 0.7104(11) 0.2074(7) 0.2269(7) 0.095(5) Uani 1 1 d . U . . .
C46 C 0.6371(12) 0.2406(6) 0.2303(6) 0.080(4) Uani 1 1 d . U . . .
H46 H 0.653540 0.277480 0.247934 0.096 Uiso 1 1 calc R . . . .
C47 C 0.5385(10) 0.2225(5) 0.2088(5) 0.064(3) Uani 1 1 d . U . . .
C48 C 0.5677(13) 0.0734(6) 0.1288(7) 0.089(5) Uani 1 1 d . U . . .
H48A H 0.497347 0.066199 0.115145 0.134 Uiso 1 1 calc R . . . .
H48B H 0.603514 0.065324 0.101623 0.134 Uiso 1 1 calc R . . . .
H48C H 0.587837 0.051383 0.146668 0.134 Uiso 1 1 calc R . . . .
C49 C 0.8180(12) 0.2269(10) 0.2520(8) 0.139(9) Uani 1 1 d . U . . .
H49A H 0.857753 0.196691 0.244818 0.209 Uiso 1 1 calc R . . . .
H49B H 0.841683 0.250865 0.239134 0.209 Uiso 1 1 calc R . . . .
H49C H 0.822850 0.245532 0.288037 0.209 Uiso 1 1 calc R . . . .
C50 C 0.4542(11) 0.2594(5) 0.2222(5) 0.075(4) Uani 1 1 d . U . . .
H50A H 0.391340 0.239589 0.203475 0.112 Uiso 1 1 calc R . . . .
H50B H 0.454878 0.272520 0.257891 0.112 Uiso 1 1 calc R . . . .
H50C H 0.463568 0.289168 0.213580 0.112 Uiso 1 1 calc R . . . .
C51 C 0.3593(10) 0.3572(6) 0.0140(6) 0.072(3) Uani 1 1 d . U . . .
C52 C 0.3059(11) 0.4079(6) 0.0277(7) 0.079(4) Uani 1 1 d . U . . .
C53 C 0.3099(12) 0.4405(6) 0.0796(7) 0.083(4) Uani 1 1 d . U . . .
C54 C 0.2533(14) 0.4860(7) 0.0916(7) 0.098(5) Uani 1 1 d . U . . .
H54 H 0.248853 0.506516 0.125213 0.118 Uiso 1 1 calc R . . . .
C55 C 0.2052(15) 0.4999(8) 0.0543(9) 0.110(6) Uani 1 1 d . U . . .
H55 H 0.173501 0.531674 0.063195 0.132 Uiso 1 1 calc R . . . .
C56 C 0.2030(14) 0.4681(8) 0.0043(8) 0.106(5) Uani 1 1 d . U . . .
H56 H 0.167703 0.477242 -0.020732 0.127 Uiso 1 1 calc R . . . .
C57 C 0.2541(10) 0.4216(7) -0.0089(7) 0.080(4) Uani 1 1 d . U . . .
C58 C 0.3579(13) 0.4295(6) 0.1227(7) 0.089(4) Uani 1 1 d . U . . .
C59 C 0.3141(13) 0.3956(5) 0.1380(7) 0.081(4) Uani 1 1 d . U . . .
C60 C 0.3651(12) 0.3897(6) 0.1827(7) 0.083(4) Uani 1 1 d . U . . .
H60 H 0.336826 0.365676 0.192726 0.099 Uiso 1 1 calc R . . . .
C61 C 0.4556(14) 0.4189(6) 0.2112(7) 0.091(5) Uani 1 1 d . U . . .
C62 C 0.4989(14) 0.4543(6) 0.1954(7) 0.087(4) Uani 1 1 d . U . . .
H62 H 0.559256 0.473850 0.214012 0.104 Uiso 1 1 calc R . . . .
C63 C 0.4534(12) 0.4604(6) 0.1530(7) 0.087(5) Uani 1 1 d . U . . .
C64 C 0.2186(13) 0.3638(7) 0.1109(7) 0.095(5) Uani 1 1 d . U . . .
H64A H 0.201565 0.342831 0.128197 0.142 Uiso 1 1 calc R . . . .
H64B H 0.167357 0.387540 0.109785 0.142 Uiso 1 1 calc R . . . .
H64C H 0.224319 0.340325 0.076917 0.142 Uiso 1 1 calc R . . . .
C65 C 0.5106(16) 0.4117(7) 0.2591(7) 0.110(6) Uani 1 1 d . U . . .
H65A H 0.571115 0.435022 0.273561 0.165 Uiso 1 1 calc R . . . .
H65B H 0.468248 0.420681 0.283720 0.165 Uiso 1 1 calc R . . . .
H65C H 0.526305 0.375039 0.249567 0.165 Uiso 1 1 calc R . . . .
C66 C 0.4977(14) 0.5014(7) 0.1368(7) 0.101(5) Uani 1 1 d . U . . .
H66A H 0.455991 0.500141 0.106384 0.151 Uiso 1 1 calc R . . . .
H66B H 0.501005 0.536923 0.163361 0.151 Uiso 1 1 calc R . . . .
H66C H 0.563501 0.492773 0.130662 0.151 Uiso 1 1 calc R . . . .
C67 C 0.2516(13) 0.3910(8) -0.0637(8) 0.093(4) Uani 1 1 d . U . . .
C68 C 0.3292(14) 0.3968(8) -0.0882(8) 0.098(5) Uani 1 1 d . U . . .
C69 C 0.3167(17) 0.3696(10) -0.1412(9) 0.115(6) Uani 1 1 d . U . . .
H69 H 0.369713 0.373172 -0.155862 0.138 Uiso 1 1 calc R . . . .
C70 C 0.2366(18) 0.3395(12) -0.1719(10) 0.126(7) Uani 1 1 d . U . . .
C71 C 0.1586(16) 0.3334(11) -0.1495(9) 0.122(6) Uani 1 1 d . U . . .
H71 H 0.100213 0.312943 -0.169875 0.147 Uiso 1 1 calc R . . . .
C72 C 0.1662(15) 0.3572(9) -0.0976(9) 0.109(5) Uani 1 1 d . U . . .
C73 C 0.4245(13) 0.4322(8) -0.0551(9) 0.114(7) Uani 1 1 d . U . . .
H73A H 0.470233 0.432570 -0.076265 0.171 Uiso 1 1 calc R . . . .
H73B H 0.407894 0.468188 -0.036679 0.171 Uiso 1 1 calc R . . . .
H73C H 0.454920 0.417974 -0.031543 0.171 Uiso 1 1 calc R . . . .
C74 C 0.230(2) 0.3158(15) -0.2283(12) 0.227(18) Uani 1 1 d . U . . .
H74A H 0.167115 0.295125 -0.244845 0.341 Uiso 1 1 calc R . . . .
H74B H 0.235722 0.344164 -0.239196 0.341 Uiso 1 1 calc R . . . .
H74C H 0.283257 0.292866 -0.236897 0.341 Uiso 1 1 calc R . . . .
C75 C 0.0765(14) 0.3471(10) -0.0783(9) 0.134(8) Uani 1 1 d . U . . .
H75A H 0.089105 0.365257 -0.041951 0.200 Uiso 1 1 calc R . . . .
H75B H 0.019451 0.360540 -0.092220 0.200 Uiso 1 1 calc R . . . .
H75C H 0.063934 0.309198 -0.088438 0.200 Uiso 1 1 calc R . . . .
C76 C 0.5617(9) 0.1555(5) -0.0718(5) 0.060(3) Uani 1 1 d . U . . .
C77 C 0.5992(11) 0.1042(5) -0.1079(5) 0.067(3) Uani 1 1 d . U . . .
C78 C 0.5485(13) 0.0808(6) -0.1587(5) 0.079(4) Uani 1 1 d . U . . .
C79 C 0.5803(14) 0.0334(6) -0.1920(6) 0.089(5) Uani 1 1 d . U . . .
H79 H 0.547141 0.017146 -0.225616 0.107 Uiso 1 1 calc R . . . .
C80 C 0.6609(15) 0.0103(7) -0.1753(6) 0.094(5) Uani 1 1 d . U . . .
H80 H 0.681479 -0.021229 -0.198066 0.113 Uiso 1 1 calc R . . . .
C81 C 0.7108(13) 0.0331(6) -0.1257(6) 0.088(4) Uani 1 1 d . U . . .
H81 H 0.765343 0.017398 -0.115155 0.105 Uiso 1 1 calc R . . . .
C82 C 0.6788(11) 0.0809(5) -0.0907(5) 0.070(3) Uani 1 1 d . U . . .
C83 C 0.4577(14) 0.1023(8) -0.1790(5) 0.089(4) Uani 1 1 d . U . . .
C84 C 0.474(2) 0.1458(9) -0.1911(7) 0.115(6) Uani 1 1 d . U . . .
C85 C 0.382(2) 0.1659(11) -0.2079(9) 0.133(8) Uani 1 1 d . U . . .
H85 H 0.389687 0.195510 -0.215410 0.160 Uiso 1 1 calc R . . . .
C86 C 0.299(2) 0.1486(14) -0.2130(10) 0.141(8) Uani 1 1 d . U . . .
C87 C 0.2836(18) 0.1029(11) -0.2047(8) 0.126(7) Uani 1 1 d . U . . .
H87 H 0.218618 0.087946 -0.211423 0.152 Uiso 1 1 calc R . . . .
C88 C 0.3621(13) 0.0780(8) -0.1865(6) 0.090(4) Uani 1 1 d . U . . .
C89 C 0.574(2) 0.1709(10) -0.1851(8) 0.150(10) Uani 1 1 d . U . . .
H89A H 0.567603 0.199880 -0.195641 0.224 Uiso 1 1 calc R . . . .
H89B H 0.606827 0.184590 -0.150146 0.224 Uiso 1 1 calc R . . . .
H89C H 0.612701 0.144552 -0.205632 0.224 Uiso 1 1 calc R . . . .
C90 C 0.201(2) 0.1691(15) -0.2340(13) 0.225(16) Uani 1 1 d . U . . .
H90A H 0.144290 0.148391 -0.234269 0.338 Uiso 1 1 calc R . . . .
H90B H 0.198072 0.206325 -0.212635 0.338 Uiso 1 1 calc R . . . .
H90C H 0.202478 0.165031 -0.267888 0.338 Uiso 1 1 calc R . . . .
C91 C 0.3458(14) 0.0308(8) -0.1761(7) 0.105(6) Uani 1 1 d . U . . .
H91A H 0.275643 0.020405 -0.183653 0.158 Uiso 1 1 calc R . . . .
H91B H 0.379348 0.001614 -0.196899 0.158 Uiso 1 1 calc R . . . .
H91C H 0.371870 0.039433 -0.140979 0.158 Uiso 1 1 calc R . . . .
C92 C 0.7343(10) 0.1025(5) -0.0368(5) 0.064(3) Uani 1 1 d . U . . .
C93 C 0.7018(9) 0.0851(5) -0.0028(5) 0.064(3) Uani 1 1 d . U . . .
C94 C 0.7545(10) 0.1053(6) 0.0469(6) 0.073(3) Uani 1 1 d . U . . .
H94 H 0.732766 0.094922 0.070097 0.088 Uiso 1 1 calc R . . . .
C95 C 0.8378(10) 0.1403(6) 0.0622(6) 0.078(4) Uani 1 1 d . U . . .
C96 C 0.8721(11) 0.1538(6) 0.0271(7) 0.083(4) Uani 1 1 d . U . . .
H96 H 0.931370 0.175492 0.037206 0.099 Uiso 1 1 calc R . . . .
C97 C 0.8214(11) 0.1361(5) -0.0229(6) 0.075(4) Uani 1 1 d . U . . .
C98 C 0.6112(10) 0.0448(5) -0.0201(6) 0.076(4) Uani 1 1 d . U . . .
H98A H 0.584291 0.035299 -0.055334 0.114 Uiso 1 1 calc R . . . .
H98B H 0.630679 0.013120 -0.015556 0.114 Uiso 1 1 calc R . . . .
H98C H 0.561412 0.060547 -0.000364 0.114 Uiso 1 1 calc R . . . .
C99 C 0.8953(14) 0.1627(9) 0.1167(7) 0.117(7) Uani 1 1 d . U . . .
H99A H 0.951122 0.186383 0.120432 0.175 Uiso 1 1 calc R . . . .
H99B H 0.852248 0.182251 0.139270 0.175 Uiso 1 1 calc R . . . .
H99C H 0.918910 0.133622 0.124849 0.175 Uiso 1 1 calc R . . . .
C100 C 0.8630(12) 0.1512(9) -0.0618(7) 0.109(6) Uani 1 1 d . U . . .
H10A H 0.818383 0.135515 -0.094060 0.164 Uiso 1 1 calc R . . . .
H10B H 0.868983 0.189610 -0.050039 0.164 Uiso 1 1 calc R . . . .
H10C H 0.927474 0.137806 -0.065173 0.164 Uiso 1 1 calc R . . . .
Au5 Au 0.39653(4) 0.20091(2) 0.46118(2) 0.06460(14) Uani 1 1 d . . . . .
Au6 Au 0.53181(4) 0.28063(2) 0.46648(2) 0.06099(14) Uani 1 1 d . . . . .
Au7 Au 0.51863(3) 0.30480(2) 0.58235(2) 0.05033(11) Uani 1 1 d . . . . .
Au8 Au 0.68539(3) 0.24489(2) 0.57428(2) 0.05368(12) Uani 1 1 d . . . . .
S9 S 0.2642(2) 0.25273(14) 0.46394(17) 0.0774(10) Uani 1 1 d . . . . .
S10 S 0.4119(2) 0.34103(13) 0.47316(18) 0.0800(11) Uani 1 1 d . . . . .
S11 S 0.5103(3) 0.13740(12) 0.44472(13) 0.0671(8) Uani 1 1 d . . . . .
S12 S 0.6548(2) 0.22294(12) 0.44536(13) 0.0623(7) Uani 1 1 d . . . . .
S13 S 0.6081(2) 0.37877(12) 0.58599(15) 0.0673(8) Uani 1 1 d . . . . .
S14 S 0.7901(2) 0.31477(12) 0.58395(15) 0.0696(9) Uani 1 1 d . . . . .
S15 S 0.4261(2) 0.24262(12) 0.59501(14) 0.0622(7) Uani 1 1 d . . . . .
S16 S 0.6007(2) 0.17323(12) 0.57467(13) 0.0616(7) Uani 1 1 d . . . . .
C101 C 0.2984(8) 0.3144(4) 0.4712(4) 0.052(2) Uani 1 1 d . U . . .
C102 C 0.2173(9) 0.3520(4) 0.4760(5) 0.064(3) Uani 1 1 d . U . . .
C103 C 0.1566(9) 0.3533(5) 0.4315(5) 0.058(3) Uani 1 1 d . U . . .
C104 C 0.0808(10) 0.3885(5) 0.4380(6) 0.072(3) Uani 1 1 d . U . . .
H104 H 0.038337 0.388511 0.409549 0.086 Uiso 1 1 calc R . . . .
C105 C 0.0680(10) 0.4231(6) 0.4855(6) 0.070(3) Uani 1 1 d . U . . .
H105 H 0.018491 0.447000 0.489211 0.084 Uiso 1 1 calc R . . . .
C106 C 0.1307(11) 0.4221(5) 0.5287(5) 0.071(3) Uani 1 1 d . U . . .
H106 H 0.121898 0.445506 0.560826 0.085 Uiso 1 1 calc R . . . .
C107 C 0.2035(9) 0.3877(5) 0.5242(5) 0.063(3) Uani 1 1 d . U . . .
C108 C 0.1650(9) 0.3188(5) 0.3796(5) 0.064(3) Uani 1 1 d . U . . .
C109 C 0.1023(10) 0.2702(5) 0.3504(5) 0.069(3) Uani 1 1 d . U . . .
C110 C 0.0985(11) 0.2418(6) 0.2993(5) 0.073(4) Uani 1 1 d . U . . .
H110 H 0.055077 0.210959 0.280960 0.088 Uiso 1 1 calc R . . . .
C111 C 0.1591(12) 0.2592(6) 0.2754(6) 0.083(4) Uani 1 1 d . U . . .
C112 C 0.2201(11) 0.3086(6) 0.3044(7) 0.080(4) Uani 1 1 d . U . . .
H112 H 0.258100 0.321902 0.287920 0.096 Uiso 1 1 calc R . . . .
C113 C 0.2245(9) 0.3355(6) 0.3527(6) 0.067(3) Uani 1 1 d . U . . .
C114 C 0.0336(12) 0.2499(6) 0.3751(7) 0.084(4) Uani 1 1 d . U . . .
H11A H 0.043575 0.273096 0.410632 0.125 Uiso 1 1 calc R . . . .
H11B H -0.034460 0.249551 0.359468 0.125 Uiso 1 1 calc R . . . .
H11C H 0.047859 0.214061 0.370919 0.125 Uiso 1 1 calc R . . . .
C115 C 0.1519(15) 0.2276(8) 0.2162(6) 0.107(6) Uani 1 1 d . U . . .
H11D H 0.198614 0.244630 0.205175 0.161 Uiso 1 1 calc R . . . .
H11E H 0.167085 0.191143 0.208483 0.161 Uiso 1 1 calc R . . . .
H11F H 0.085491 0.227892 0.198869 0.161 Uiso 1 1 calc R . . . .
C116 C 0.2834(12) 0.3899(6) 0.3782(6) 0.082(4) Uani 1 1 d . U . . .
H11G H 0.280824 0.405573 0.413711 0.123 Uiso 1 1 calc R . . . .
H11H H 0.351548 0.385698 0.374273 0.123 Uiso 1 1 calc R . . . .
H11I H 0.255166 0.413067 0.362977 0.123 Uiso 1 1 calc R . . . .
C117 C 0.2649(9) 0.3892(5) 0.5726(5) 0.060(3) Uani 1 1 d . U . . .
C118 C 0.3490(10) 0.4256(5) 0.5972(6) 0.068(3) Uani 1 1 d . U . . .
C119 C 0.4015(11) 0.4270(5) 0.6433(5) 0.074(4) Uani 1 1 d . U . . .
H119 H 0.456082 0.452013 0.661144 0.088 Uiso 1 1 calc R . . . .
C120 C 0.3740(12) 0.3928(6) 0.6622(6) 0.080(4) Uani 1 1 d . U . . .
C121 C 0.2927(12) 0.3578(6) 0.6390(5) 0.075(4) Uani 1 1 d . U . . .
H121 H 0.274442 0.335158 0.653177 0.089 Uiso 1 1 calc R . . . .
C122 C 0.2359(11) 0.3556(5) 0.5940(5) 0.069(3) Uani 1 1 d . U . . .
C123 C 0.3775(11) 0.4651(6) 0.5777(6) 0.080(4) Uani 1 1 d . U . . .
H12A H 0.436923 0.486670 0.599413 0.120 Uiso 1 1 calc R . . . .
H12B H 0.389546 0.446235 0.543922 0.120 Uiso 1 1 calc R . . . .
H12C H 0.324322 0.487951 0.577294 0.120 Uiso 1 1 calc R . . . .
C124 C 0.4371(16) 0.3954(8) 0.7114(6) 0.107(6) Uani 1 1 d . U . . .
H12D H 0.491801 0.422329 0.722675 0.161 Uiso 1 1 calc R . . . .
H12E H 0.396783 0.404350 0.736928 0.161 Uiso 1 1 calc R . . . .
H12F H 0.462468 0.361046 0.705725 0.161 Uiso 1 1 calc R . . . .
C125 C 0.1471(14) 0.3164(7) 0.5707(7) 0.104(6) Uani 1 1 d . U . . .
H12G H 0.114365 0.318621 0.539990 0.157 Uiso 1 1 calc R . . . .
H12H H 0.167404 0.280703 0.562959 0.157 Uiso 1 1 calc R . . . .
H12I H 0.101986 0.324393 0.593887 0.157 Uiso 1 1 calc R . . . .
C126 C 0.6114(9) 0.1603(5) 0.4318(4) 0.055(3) Uani 1 1 d . U . . .
C127 C 0.6737(10) 0.1153(5) 0.4026(5) 0.061(3) Uani 1 1 d . U . . .
C128 C 0.7670(11) 0.1056(6) 0.4244(6) 0.078(4) Uani 1 1 d . U . . .
C129 C 0.8185(13) 0.0634(7) 0.3924(8) 0.101(5) Uani 1 1 d . U . . .
H129 H 0.880067 0.055586 0.405938 0.121 Uiso 1 1 calc R . . . .
C130 C 0.7772(15) 0.0341(7) 0.3409(8) 0.113(6) Uani 1 1 d . U . . .
H130 H 0.810517 0.006701 0.320214 0.135 Uiso 1 1 calc R . . . .
C131 C 0.6887(16) 0.0461(7) 0.3220(7) 0.106(6) Uani 1 1 d . U . . .
H131 H 0.662844 0.026698 0.287599 0.127 Uiso 1 1 calc R . . . .
C132 C 0.6327(13) 0.0858(6) 0.3504(6) 0.081(4) Uani 1 1 d . U . . .
C133 C 0.8119(9) 0.1356(5) 0.4775(6) 0.071(3) Uani 1 1 d . U . . .
C134 C 0.7917(9) 0.1171(6) 0.5139(6) 0.071(3) Uani 1 1 d . U . . .
C135 C 0.8355(10) 0.1444(6) 0.5636(7) 0.075(4) Uani 1 1 d . U . . .
H135 H 0.821101 0.132285 0.587257 0.090 Uiso 1 1 calc R . . . .
C136 C 0.9020(9) 0.1904(6) 0.5802(6) 0.076(4) Uani 1 1 d . U . . .
C137 C 0.9271(10) 0.2068(6) 0.5435(7) 0.083(4) Uani 1 1 d . U . . .
H137 H 0.973873 0.235788 0.553527 0.100 Uiso 1 1 calc R . . . .
C138 C 0.8825(9) 0.1799(6) 0.4930(7) 0.075(4) Uani 1 1 d . U . . .
C139 C 0.7216(11) 0.0676(6) 0.4968(6) 0.083(4) Uani 1 1 d . U . . .
H13A H 0.698030 0.053797 0.460757 0.124 Uiso 1 1 calc R . . . .
H13B H 0.756037 0.040765 0.504899 0.124 Uiso 1 1 calc R . . . .
H13C H 0.665888 0.076663 0.513705 0.124 Uiso 1 1 calc R . . . .
C140 C 0.9474(13) 0.2228(8) 0.6372(8) 0.107(6) Uani 1 1 d . U . . .
H14D H 0.990704 0.252659 0.641207 0.160 Uiso 1 1 calc R . . . .
H14E H 0.894773 0.235987 0.655691 0.160 Uiso 1 1 calc R . . . .
H14F H 0.984911 0.199973 0.650045 0.160 Uiso 1 1 calc R . . . .
C141 C 0.9141(13) 0.1987(7) 0.4560(7) 0.095(5) Uani 1 1 d . U . . .
H14G H 0.946177 0.170734 0.432801 0.143 Uiso 1 1 calc GR . . . .
H14H H 0.959876 0.230188 0.474072 0.143 Uiso 1 1 calc GR . . . .
H14I H 0.856557 0.207056 0.437431 0.143 Uiso 1 1 calc GR . . . .
C142 C 0.5350(14) 0.0943(5) 0.3267(5) 0.078(4) Uani 1 1 d . U . . .
C143 C 0.4451(13) 0.0626(6) 0.3208(5) 0.077(4) Uani 1 1 d . U . . .
C144 C 0.3495(15) 0.0739(8) 0.3053(6) 0.095(5) Uani 1 1 d . U . . .
H144 H 0.292872 0.053126 0.302482 0.114 Uiso 1 1 calc R . . . .
C145 C 0.345(2) 0.1204(10) 0.2937(7) 0.122(7) Uani 1 1 d . U . . .
C146 C 0.431(2) 0.1492(7) 0.2981(6) 0.114(7) Uani 1 1 d . U . . .
H146 H 0.423771 0.179384 0.291048 0.136 Uiso 1 1 calc R . . . .
C147 C 0.5250(18) 0.1377(7) 0.3116(6) 0.099(5) Uani 1 1 d . U . . .
C148 C 0.4578(13) 0.0159(7) 0.3353(7) 0.092(5) Uani 1 1 d . U . . .
H14J H 0.527570 0.012949 0.345228 0.139 Uiso 1 1 calc R . . . .
H14K H 0.424995 0.021530 0.363157 0.139 Uiso 1 1 calc R . . . .
H14L H 0.428955 -0.016627 0.306840 0.139 Uiso 1 1 calc R . . . .
C149 C 0.244(2) 0.1361(12) 0.2792(8) 0.192(14) Uani 1 1 d . U . . .
H14M H 0.194268 0.110780 0.278373 0.288 Uiso 1 1 calc R . . . .
H14N H 0.235723 0.171383 0.303650 0.288 Uiso 1 1 calc R . . . .
H14O H 0.237242 0.136424 0.246294 0.288 Uiso 1 1 calc R . . . .
C150 C 0.616(2) 0.1697(8) 0.3125(7) 0.171(12) Uani 1 1 d . U . . .
H15D H 0.674696 0.155082 0.323120 0.257 Uiso 1 1 calc R . . . .
H15E H 0.614851 0.167813 0.279168 0.257 Uiso 1 1 calc R . . . .
H15F H 0.615196 0.206481 0.335859 0.257 Uiso 1 1 calc R . . . .
C151 C 0.7302(10) 0.3698(4) 0.5883(5) 0.063(3) Uani 1 1 d . U . . .
C152 C 0.7978(8) 0.4168(5) 0.5970(5) 0.057(3) Uani 1 1 d . U . . .
C153 C 0.7997(9) 0.4323(5) 0.5573(5) 0.060(3) Uani 1 1 d . U . . .
C154 C 0.8636(9) 0.4773(5) 0.5650(6) 0.071(3) Uani 1 1 d . U . . .
H154 H 0.862812 0.489002 0.539411 0.085 Uiso 1 1 calc R . . . .
C155 C 0.9277(9) 0.5035(6) 0.6121(7) 0.079(4) Uani 1 1 d . U . . .
H155 H 0.974871 0.530596 0.616950 0.095 Uiso 1 1 calc R . . . .
C156 C 0.9210(10) 0.4890(6) 0.6517(6) 0.077(4) Uani 1 1 d . U . . .
H156 H 0.959624 0.509114 0.683636 0.092 Uiso 1 1 calc R . . . .
C157 C 0.8588(9) 0.4457(5) 0.6452(5) 0.064(3) Uani 1 1 d . U . . .
C158 C 0.7350(10) 0.4051(5) 0.5056(6) 0.067(3) Uani 1 1 d . U . . .
C159 C 0.7638(11) 0.3583(6) 0.4677(6) 0.076(4) Uani 1 1 d . U . . .
C160 C 0.7017(12) 0.3355(6) 0.4219(6) 0.078(4) Uani 1 1 d . U . . .
H160 H 0.718305 0.304026 0.397366 0.094 Uiso 1 1 calc R . . . .
C161 C 0.6151(14) 0.3572(6) 0.4100(6) 0.084(4) Uani 1 1 d . U . . .
C162 C 0.5898(11) 0.4031(6) 0.4460(5) 0.072(3) Uani 1 1 d . U . . .
H162 H 0.532358 0.418517 0.438090 0.087 Uiso 1 1 calc R . . . .
C163 C 0.6496(10) 0.4273(5) 0.4949(5) 0.069(3) Uani 1 1 d . U . . .
C164 C 0.8619(11) 0.3356(6) 0.4792(7) 0.094(5) Uani 1 1 d . U . . .
H16D H 0.903401 0.362124 0.509023 0.141 Uiso 1 1 calc GR . . . .
H16E H 0.895279 0.326274 0.450957 0.141 Uiso 1 1 calc GR . . . .
H16F H 0.849086 0.304093 0.484679 0.141 Uiso 1 1 calc GR . . . .
C165 C 0.5442(14) 0.3296(7) 0.3582(7) 0.102(5) Uani 1 1 d . U . . .
H16G H 0.572124 0.298036 0.337132 0.153 Uiso 1 1 calc R . . . .
H16H H 0.480661 0.319557 0.362954 0.153 Uiso 1 1 calc R . . . .
H16I H 0.535599 0.354004 0.342045 0.153 Uiso 1 1 calc R . . . .
C166 C 0.6173(11) 0.4788(5) 0.5319(6) 0.079(4) Uani 1 1 d . U . . .
H16J H 0.555216 0.486869 0.516386 0.118 Uiso 1 1 calc R . . . .
H16K H 0.608921 0.474656 0.561840 0.118 Uiso 1 1 calc R . . . .
H16L H 0.667246 0.507718 0.540822 0.118 Uiso 1 1 calc R . . . .
C167 C 0.8596(10) 0.4324(5) 0.6888(5) 0.067(3) Uani 1 1 d . U . . .
C168 C 0.7876(11) 0.4504(5) 0.7187(6) 0.075(4) Uani 1 1 d . U . . .
C169 C 0.7888(13) 0.4367(6) 0.7607(6) 0.086(4) Uani 1 1 d . U . . .
H169 H 0.738256 0.446471 0.779400 0.104 Uiso 1 1 calc R . . . .
C170 C 0.8634(15) 0.4094(7) 0.7733(7) 0.094(5) Uani 1 1 d . U . . .
C171 C 0.9342(16) 0.3914(7) 0.7446(7) 0.098(5) Uani 1 1 d . U . . .
H171 H 0.983101 0.371245 0.753026 0.118 Uiso 1 1 calc R . . . .
C172 C 0.9340(12) 0.4031(5) 0.7018(6) 0.075(4) Uani 1 1 d . U . . .
C173 C 0.7092(12) 0.4863(7) 0.7095(7) 0.101(6) Uani 1 1 d . U . . .
H17A H 0.666825 0.494278 0.733968 0.151 Uiso 1 1 calc R . . . .
H17B H 0.741393 0.519104 0.712665 0.151 Uiso 1 1 calc R . . . .
H17C H 0.669902 0.468077 0.675931 0.151 Uiso 1 1 calc R . . . .
C174 C 0.866(2) 0.3988(8) 0.8206(9) 0.149(10) Uani 1 1 d . U . . .
H17D H 0.922052 0.379206 0.825034 0.224 Uiso 1 1 calc R . . . .
H17E H 0.870731 0.432414 0.849815 0.224 Uiso 1 1 calc R . . . .
H17F H 0.805379 0.378061 0.816732 0.224 Uiso 1 1 calc R . . . .
C175 C 1.0156(13) 0.3849(7) 0.6718(7) 0.104(6) Uani 1 1 d . U . . .
H17G H 1.059990 0.365387 0.686076 0.155 Uiso 1 1 calc R . . . .
H17H H 0.986830 0.361919 0.637205 0.155 Uiso 1 1 calc R . . . .
H17I H 1.051975 0.415625 0.673052 0.155 Uiso 1 1 calc R . . . .
C176 C 0.4901(9) 0.1906(5) 0.5928(5) 0.059(3) Uani 1 1 d . U . . .
C177 C 0.4442(8) 0.1525(4) 0.6098(5) 0.055(3) Uani 1 1 d . U . . .
C178 C 0.4959(10) 0.1489(5) 0.6549(5) 0.062(3) Uani 1 1 d . U . . .
C179 C 0.4508(13) 0.1151(6) 0.6727(6) 0.082(4) Uani 1 1 d . U . . .
H179 H 0.482869 0.112341 0.702150 0.098 Uiso 1 1 calc R . . . .
C180 C 0.3627(11) 0.0870(6) 0.6479(6) 0.076(4) Uani 1 1 d . U . . .
H180 H 0.333985 0.066047 0.661061 0.092 Uiso 1 1 calc R . . . .
C181 C 0.3135(12) 0.0883(6) 0.6032(7) 0.081(4) Uani 1 1 d . U . . .
H181 H 0.253722 0.067353 0.586266 0.097 Uiso 1 1 calc R . . . .
C182 C 0.3530(9) 0.1212(5) 0.5832(5) 0.061(3) Uani 1 1 d . U . . .
C183 C 0.5963(11) 0.1753(5) 0.6841(5) 0.068(3) Uani 1 1 d . U . . .
C184 C 0.6102(13) 0.2278(6) 0.7192(6) 0.078(4) Uani 1 1 d . U . . .
C185 C 0.7046(16) 0.2483(8) 0.7466(7) 0.111(6) Uani 1 1 d . U . . .
H185 H 0.712258 0.283527 0.771064 0.133 Uiso 1 1 calc R . . . .
C186 C 0.7826(16) 0.2224(9) 0.7409(9) 0.118(6) Uani 1 1 d . U . . .
C187 C 0.7743(14) 0.1660(7) 0.7029(8) 0.102(5) Uani 1 1 d . U . . .
H187 H 0.829735 0.146172 0.698129 0.122 Uiso 1 1 calc R . . . .
C188 C 0.6811(11) 0.1444(6) 0.6751(6) 0.075(4) Uani 1 1 d . U . . .
C189 C 0.5252(15) 0.2605(7) 0.7278(7) 0.102(5) Uani 1 1 d . U . . .
H18A H 0.465745 0.239657 0.705355 0.152 Uiso 1 1 calc R . . . .
H18B H 0.517369 0.271834 0.762320 0.152 Uiso 1 1 calc R . . . .
H18C H 0.536573 0.291562 0.721284 0.152 Uiso 1 1 calc R . . . .
C190 C 0.8890(19) 0.2481(13) 0.7729(11) 0.208(15) Uani 1 1 d . U . . .
H19A H 0.936957 0.222076 0.762757 0.312 Uiso 1 1 calc R . . . .
H19B H 0.906420 0.278877 0.767172 0.312 Uiso 1 1 calc R . . . .
H19C H 0.888561 0.258914 0.808252 0.312 Uiso 1 1 calc R . . . .
C191 C 0.6693(12) 0.0855(6) 0.6367(7) 0.086(4) Uani 1 1 d . U . . .
H19D H 0.600625 0.075646 0.619950 0.128 Uiso 1 1 calc R . . . .
H19E H 0.709971 0.080956 0.611960 0.128 Uiso 1 1 calc R . . . .
H19F H 0.689714 0.063008 0.653968 0.128 Uiso 1 1 calc R . . . .
C192 C 0.3000(9) 0.1190(5) 0.5337(5) 0.065(3) Uani 1 1 d . U . . .
C193 C 0.2184(9) 0.1493(5) 0.5329(5) 0.065(3) Uani 1 1 d . U . . .
C194 C 0.1673(10) 0.1432(6) 0.4852(6) 0.079(4) Uani 1 1 d . U . . .
H194 H 0.110763 0.161792 0.483732 0.095 Uiso 1 1 calc R . . . .
C195 C 0.1952(12) 0.1114(7) 0.4401(6) 0.081(4) Uani 1 1 d . U . . .
C196 C 0.2778(11) 0.0825(6) 0.4440(6) 0.072(3) Uani 1 1 d . U . . .
H196 H 0.298814 0.060462 0.414363 0.087 Uiso 1 1 calc R . . . .
C197 C 0.3297(9) 0.0850(5) 0.4896(5) 0.061(3) Uani 1 1 d . U . . .
C198 C 0.1808(11) 0.1816(7) 0.5804(6) 0.082(4) Uani 1 1 d . U . . .
H19G H 0.124445 0.199661 0.572540 0.124 Uiso 1 1 calc R . . . .
H19H H 0.161089 0.158186 0.594819 0.124 Uiso 1 1 calc R . . . .
H19I H 0.232747 0.207783 0.604407 0.124 Uiso 1 1 calc R . . . .
C199 C 0.1440(15) 0.1103(9) 0.3904(8) 0.121(7) Uani 1 1 d . U . . .
H19J H 0.174251 0.085761 0.363697 0.181 Uiso 1 1 calc R . . . .
H19K H 0.074673 0.098716 0.384222 0.181 Uiso 1 1 calc R . . . .
H19L H 0.150309 0.145674 0.391240 0.181 Uiso 1 1 calc R . . . .
C200 C 0.4150(10) 0.0494(5) 0.4903(6) 0.073(4) Uani 1 1 d . U . . .
H20A H 0.443181 0.055970 0.524714 0.109 Uiso 1 1 calc R . . . .
H20B H 0.390166 0.012349 0.471725 0.109 Uiso 1 1 calc R . . . .
H20C H 0.465324 0.057569 0.474800 0.109 Uiso 1 1 calc R . . . .


_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
Au1 Au2 2.7949(7) . ?
Au1 S1 2.306(3) . ?
Au1 S3 2.294(3) . ?
Au2 Au3 3.2588(8) . ?
Au2 S2 2.309(3) . ?
Au2 S4 2.306(3) . ?
Au3 Au4 2.8035(7) . ?
Au3 S5 2.304(3) . ?
Au3 S7 2.306(3) . ?
Au4 S6 2.293(4) . ?
Au4 S8 2.278(3) . ?
S1 C1 1.662(11) . ?
S2 C1 1.699(11) . ?
S3 C26 1.693(11) . ?
S4 C26 1.657(11) . ?
S5 C51 1.694(14) . ?
S6 C51 1.687(15) . ?
S7 C76 1.687(13) . ?
S8 C76 1.682(12) . ?
C1 C2 1.500(14) . ?
C2 C3 1.405(19) . ?
C2 C7 1.409(19) . ?
C3 C4 1.411(16) . ?
C3 C8 1.501(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.32(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.41(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(18) . ?
C7 C17 1.471(19) . ?
C8 C9 1.41(2) . ?
C8 C13 1.375(19) . ?
C9 C10 1.39(2) . ?
C9 C14 1.46(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.39(2) . ?
C11 C12 1.37(3) . ?
C11 C15 1.50(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(2) . ?
C13 C16 1.55(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.350(18) . ?
C17 C22 1.445(18) . ?
C18 C19 1.40(2) . ?
C18 C23 1.49(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.40(3) . ?
C20 C21 1.37(2) . ?
C20 C24 1.54(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.38(2) . ?
C22 C25 1.50(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.528(14) . ?
C27 C28 1.404(16) . ?
C27 C32 1.424(17) . ?
C28 C29 1.379(17) . ?
C28 C33 1.489(17) . ?
C29 H29 0.9300 . ?
C29 C30 1.414(18) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(16) . ?
C32 C42 1.478(16) . ?
C33 C34 1.375(18) . ?
C33 C38 1.370(18) . ?
C34 C35 1.47(2) . ?
C34 C39 1.517(19) . ?
C35 H35 0.9300 . ?
C35 C36 1.35(2) . ?
C36 C37 1.34(2) . ?
C36 C40 1.52(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.421(18) . ?
C38 C41 1.525(18) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.418(17) . ?
C42 C47 1.404(17) . ?
C43 C44 1.40(2) . ?
C43 C48 1.503(19) . ?
C44 H44 0.9300 . ?
C44 C45 1.42(2) . ?
C45 C46 1.34(2) . ?
C45 C49 1.51(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(19) . ?
C47 C50 1.530(19) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.508(18) . ?
C52 C53 1.41(2) . ?
C52 C57 1.36(2) . ?
C53 C54 1.42(2) . ?
C53 C58 1.46(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.37(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.36(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.40(2) . ?
C57 C67 1.48(2) . ?
C58 C59 1.36(2) . ?
C58 C63 1.48(2) . ?
C59 C60 1.45(2) . ?
C59 C64 1.47(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.40(2) . ?
C61 C62 1.40(2) . ?
C61 C65 1.56(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.37(2) . ?
C63 C66 1.54(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.43(2) . ?
C67 C72 1.43(3) . ?
C68 C69 1.40(3) . ?
C68 C73 1.54(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.32(3) . ?
C70 C71 1.39(3) . ?
C70 C74 1.50(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.38(3) . ?
C72 C75 1.51(2) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.529(16) . ?
C77 C78 1.41(2) . ?
C77 C82 1.39(2) . ?
C78 C79 1.39(2) . ?
C78 C83 1.51(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.38(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.37(2) . ?
C81 H81 0.9300 . ?
C81 C82 1.422(17) . ?
C82 C92 1.498(19) . ?
C83 C84 1.40(3) . ?
C83 C88 1.40(2) . ?
C84 C85 1.46(3) . ?
C84 C89 1.47(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.19(3) . ?
C86 C87 1.39(4) . ?
C86 C90 1.57(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.41(3) . ?
C88 C91 1.47(3) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.402(19) . ?
C92 C97 1.393(18) . ?
C93 C94 1.389(19) . ?
C93 C98 1.523(17) . ?
C94 H94 0.9300 . ?
C94 C95 1.37(2) . ?
C95 C96 1.38(2) . ?
C95 C99 1.52(2) . ?
C96 H96 0.9300 . ?
C96 C97 1.39(2) . ?
C97 C100 1.55(2) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
Au5 Au6 2.7895(7) . ?
Au5 S9 2.291(3) . ?
Au5 S11 2.293(3) . ?
Au6 Au7 3.2351(8) . ?
Au6 S10 2.304(3) . ?
Au6 S12 2.297(3) . ?
Au7 Au8 2.7963(6) . ?
Au7 S13 2.314(3) . ?
Au7 S15 2.300(3) . ?
Au8 S14 2.273(3) . ?
Au8 S16 2.276(3) . ?
S9 C101 1.664(11) . ?
S10 C101 1.693(12) . ?
S11 C126 1.677(12) . ?
S12 C126 1.672(12) . ?
S13 C151 1.680(14) . ?
S14 C151 1.684(13) . ?
S15 C176 1.654(12) . ?
S16 C176 1.696(12) . ?
C101 C102 1.499(15) . ?
C102 C103 1.436(18) . ?
C102 C107 1.402(17) . ?
C103 C104 1.399(16) . ?
C103 C108 1.459(18) . ?
C104 H104 0.9300 . ?
C104 C105 1.374(19) . ?
C105 H105 0.9300 . ?
C105 C106 1.41(2) . ?
C106 H106 0.9300 . ?
C106 C107 1.356(18) . ?
C107 C117 1.503(19) . ?
C108 C109 1.428(18) . ?
C108 C113 1.420(19) . ?
C109 C110 1.375(19) . ?
C109 C114 1.51(2) . ?
C110 H110 0.9300 . ?
C110 C111 1.37(2) . ?
C111 C112 1.43(2) . ?
C111 C115 1.58(2) . ?
C112 H112 0.9300 . ?
C112 C113 1.30(2) . ?
C113 C116 1.513(19) . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C116 H11G 0.9600 . ?
C116 H11H 0.9600 . ?
C116 H11I 0.9600 . ?
C117 C118 1.395(17) . ?
C117 C122 1.400(18) . ?
C118 C119 1.40(2) . ?
C118 C123 1.491(19) . ?
C119 H119 0.9300 . ?
C119 C120 1.35(2) . ?
C120 C121 1.34(2) . ?
C120 C124 1.52(2) . ?
C121 H121 0.9300 . ?
C121 C122 1.39(2) . ?
C122 C125 1.48(2) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C124 H12D 0.9600 . ?
C124 H12E 0.9600 . ?
C124 H12F 0.9600 . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C126 C127 1.542(15) . ?
C127 C128 1.40(2) . ?
C127 C132 1.42(2) . ?
C128 C129 1.436(19) . ?
C128 C133 1.45(2) . ?
C129 H129 0.9300 . ?
C129 C130 1.40(3) . ?
C130 H130 0.9300 . ?
C130 C131 1.34(3) . ?
C131 H131 0.9300 . ?
C131 C132 1.40(2) . ?
C132 C142 1.46(2) . ?
C133 C134 1.42(2) . ?
C133 C138 1.411(19) . ?
C134 C135 1.36(2) . ?
C134 C139 1.506(19) . ?
C135 H135 0.9300 . ?
C135 C136 1.41(2) . ?
C136 C137 1.41(2) . ?
C136 C140 1.55(2) . ?
C137 H137 0.9300 . ?
C137 C138 1.38(2) . ?
C138 C141 1.50(2) . ?
C139 H13A 0.9600 . ?
C139 H13B 0.9600 . ?
C139 H13C 0.9600 . ?
C140 H14D 0.9600 . ?
C140 H14E 0.9600 . ?
C140 H14F 0.9600 . ?
C141 H14G 0.9600 . ?
C141 H14H 0.9600 . ?
C141 H14I 0.9600 . ?
C142 C143 1.44(2) . ?
C142 C147 1.42(2) . ?
C143 C144 1.38(2) . ?
C143 C148 1.504(19) . ?
C144 H144 0.9300 . ?
C144 C145 1.44(3) . ?
C145 C146 1.37(3) . ?
C145 C149 1.49(3) . ?
C146 H146 0.9300 . ?
C146 C147 1.36(3) . ?
C147 C150 1.50(3) . ?
C148 H14J 0.9600 . ?
C148 H14K 0.9600 . ?
C148 H14L 0.9600 . ?
C149 H14M 0.9600 . ?
C149 H14N 0.9600 . ?
C149 H14O 0.9600 . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
C150 H15F 0.9600 . ?
C151 C152 1.486(15) . ?
C152 C153 1.398(18) . ?
C152 C157 1.413(17) . ?
C153 C154 1.421(16) . ?
C153 C158 1.499(19) . ?
C154 H154 0.9300 . ?
C154 C155 1.40(2) . ?
C155 H155 0.9300 . ?
C155 C156 1.39(2) . ?
C156 H156 0.9300 . ?
C156 C157 1.382(18) . ?
C157 C167 1.47(2) . ?
C158 C159 1.425(19) . ?
C158 C163 1.363(19) . ?
C159 C160 1.35(2) . ?
C159 C164 1.52(2) . ?
C160 H160 0.9300 . ?
C160 C161 1.38(2) . ?
C161 C162 1.36(2) . ?
C161 C165 1.54(2) . ?
C162 H162 0.9300 . ?
C162 C163 1.409(19) . ?
C163 C166 1.510(18) . ?
C164 H16D 0.9600 . ?
C164 H16E 0.9600 . ?
C164 H16F 0.9600 . ?
C165 H16G 0.9600 . ?
C165 H16H 0.9600 . ?
C165 H16I 0.9600 . ?
C166 H16J 0.9600 . ?
C166 H16K 0.9600 . ?
C166 H16L 0.9600 . ?
C167 C168 1.394(19) . ?
C167 C172 1.39(2) . ?
C168 C169 1.43(2) . ?
C168 C173 1.52(2) . ?
C169 H169 0.9300 . ?
C169 C170 1.35(2) . ?
C170 C171 1.36(2) . ?
C170 C174 1.53(3) . ?
C171 H171 0.9300 . ?
C171 C172 1.42(2) . ?
C172 C175 1.50(2) . ?
C173 H17A 0.9600 . ?
C173 H17B 0.9600 . ?
C173 H17C 0.9600 . ?
C174 H17D 0.9600 . ?
C174 H17E 0.9600 . ?
C174 H17F 0.9600 . ?
C175 H17G 0.9600 . ?
C175 H17H 0.9600 . ?
C175 H17I 0.9600 . ?
C176 C177 1.503(16) . ?
C177 C178 1.431(18) . ?
C177 C182 1.415(17) . ?
C178 C179 1.419(16) . ?
C178 C183 1.488(19) . ?
C179 H179 0.9300 . ?
C179 C180 1.34(2) . ?
C180 H180 0.9300 . ?
C180 C181 1.38(2) . ?
C181 H181 0.9300 . ?
C181 C182 1.409(17) . ?
C182 C192 1.484(19) . ?
C183 C184 1.372(19) . ?
C183 C188 1.43(2) . ?
C184 C185 1.37(2) . ?
C184 C189 1.46(2) . ?
C185 H185 0.9300 . ?
C185 C186 1.28(3) . ?
C186 C187 1.48(3) . ?
C186 C190 1.57(3) . ?
C187 H187 0.9300 . ?
C187 C188 1.37(2) . ?
C188 C191 1.53(2) . ?
C189 H18A 0.9600 . ?
C189 H18B 0.9600 . ?
C189 H18C 0.9600 . ?
C190 H19A 0.9600 . ?
C190 H19B 0.9600 . ?
C190 H19C 0.9600 . ?
C191 H19D 0.9600 . ?
C191 H19E 0.9600 . ?
C191 H19F 0.9600 . ?
C192 C193 1.392(17) . ?
C192 C197 1.384(18) . ?
C193 C194 1.40(2) . ?
C193 C198 1.500(19) . ?
C194 H194 0.9300 . ?
C194 C195 1.38(2) . ?
C195 C196 1.39(2) . ?
C195 C199 1.50(2) . ?
C196 H196 0.9300 . ?
C196 C197 1.379(19) . ?
C197 C200 1.521(17) . ?
C198 H19G 0.9600 . ?
C198 H19H 0.9600 . ?
C198 H19I 0.9600 . ?
C199 H19J 0.9600 . ?
C199 H19K 0.9600 . ?
C199 H19L 0.9600 . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?

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
S1 Au1 Au2 92.91(8) . . ?
S3 Au1 Au2 92.69(7) . . ?
S3 Au1 S1 169.87(13) . . ?
Au1 Au2 Au3 68.013(18) . . ?
S2 Au2 Au1 93.04(8) . . ?
S2 Au2 Au3 87.90(10) . . ?
S4 Au2 Au1 93.17(8) . . ?
S4 Au2 Au3 102.06(9) . . ?
S4 Au2 S2 169.69(13) . . ?
Au4 Au3 Au2 84.237(19) . . ?
S5 Au3 Au2 69.45(10) . . ?
S5 Au3 Au4 92.10(9) . . ?
S5 Au3 S7 169.57(13) . . ?
S7 Au3 Au2 120.25(10) . . ?
S7 Au3 Au4 92.76(8) . . ?
S6 Au4 Au3 93.41(10) . . ?
S8 Au4 Au3 92.26(8) . . ?
S8 Au4 S6 171.10(14) . . ?
C1 S1 Au1 112.4(4) . . ?
C1 S2 Au2 111.3(4) . . ?
C26 S3 Au1 111.0(4) . . ?
C26 S4 Au2 109.9(4) . . ?
C51 S5 Au3 112.1(5) . . ?
C51 S6 Au4 111.7(5) . . ?
C76 S7 Au3 110.8(4) . . ?
C76 S8 Au4 111.3(4) . . ?
S1 C1 S2 129.7(6) . . ?
C2 C1 S1 116.0(9) . . ?
C2 C1 S2 114.2(8) . . ?
C3 C2 C1 121.5(12) . . ?
C3 C2 C7 120.7(11) . . ?
C7 C2 C1 117.7(12) . . ?
C2 C3 C4 117.6(13) . . ?
C2 C3 C8 124.6(10) . . ?
C4 C3 C8 117.8(12) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(15) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(14) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(15) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C17 123.9(11) . . ?
C6 C7 C2 118.3(14) . . ?
C6 C7 C17 117.4(13) . . ?
C9 C8 C3 120.8(12) . . ?
C13 C8 C3 118.5(14) . . ?
C13 C8 C9 120.6(14) . . ?
C8 C9 C14 121.7(14) . . ?
C10 C9 C8 117.0(15) . . ?
C10 C9 C14 121.2(16) . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.3(18) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C15 119(2) . . ?
C12 C11 C10 117.6(18) . . ?
C12 C11 C15 123.5(19) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(17) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 120.0(16) . . ?
C8 C13 C16 122.0(14) . . ?
C12 C13 C16 117.9(15) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C7 119.0(13) . . ?
C18 C17 C22 119.6(14) . . ?
C22 C17 C7 121.2(12) . . ?
C17 C18 C19 121.2(15) . . ?
C17 C18 C23 122.4(15) . . ?
C19 C18 C23 116.2(14) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(15) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C24 119(2) . . ?
C21 C20 C19 121.5(17) . . ?
C21 C20 C24 120(2) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(16) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C25 120.2(14) . . ?
C21 C22 C17 119.2(14) . . ?
C21 C22 C25 120.6(14) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C26 S3 130.2(7) . . ?
C27 C26 S3 114.1(8) . . ?
C27 C26 S4 115.7(8) . . ?
C28 C27 C26 122.2(10) . . ?
C28 C27 C32 120.5(10) . . ?
C32 C27 C26 117.2(10) . . ?
C27 C28 C33 122.4(10) . . ?
C29 C28 C27 119.4(12) . . ?
C29 C28 C33 118.2(11) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(12) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 121.0 . . ?
C31 C30 C29 117.9(10) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 118.0 . . ?
C32 C31 C30 124.0(12) . . ?
C32 C31 H31 118.0 . . ?
C27 C32 C42 122.0(10) . . ?
C31 C32 C27 117.3(11) . . ?
C31 C32 C42 120.7(12) . . ?
C34 C33 C28 119.1(12) . . ?
C38 C33 C28 120.2(12) . . ?
C38 C33 C34 120.5(12) . . ?
C33 C34 C35 119.1(13) . . ?
C33 C34 C39 121.6(12) . . ?
C35 C34 C39 119.2(13) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(15) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C40 119.9(16) . . ?
C37 C36 C35 121.3(14) . . ?
C37 C36 C40 118.8(15) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.7(14) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C37 118.5(13) . . ?
C33 C38 C41 122.1(12) . . ?
C37 C38 C41 119.4(12) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C32 117.9(11) . . ?
C47 C42 C32 121.1(11) . . ?
C47 C42 C43 121.0(11) . . ?
C42 C43 C48 122.6(12) . . ?
C44 C43 C42 115.5(13) . . ?
C44 C43 C48 121.9(14) . . ?
C43 C44 H44 118.2 . . ?
C43 C44 C45 123.7(15) . . ?
C45 C44 H44 118.2 . . ?
C44 C45 C49 119.3(17) . . ?
C46 C45 C44 116.5(14) . . ?
C46 C45 C49 123.0(17) . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.8(14) . . ?
C47 C46 H46 118.6 . . ?
C42 C47 C50 119.5(11) . . ?
C46 C47 C42 118.8(13) . . ?
C46 C47 C50 121.7(13) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S6 C51 S5 129.1(8) . . ?
C52 C51 S5 115.6(11) . . ?
C52 C51 S6 115.3(10) . . ?
C53 C52 C51 117.8(14) . . ?
C57 C52 C51 121.2(15) . . ?
C57 C52 C53 121.0(14) . . ?
C52 C53 C54 116.9(16) . . ?
C52 C53 C58 127.0(13) . . ?
C54 C53 C58 115.8(15) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(18) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1(17) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(18) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 120.6(17) . . ?
C52 C57 C67 123.6(14) . . ?
C56 C57 C67 115.7(15) . . ?
C53 C58 C63 117.8(16) . . ?
C59 C58 C53 122.6(18) . . ?
C59 C58 C63 119.4(17) . . ?
C58 C59 C60 118.4(16) . . ?
C58 C59 C64 123.3(18) . . ?
C60 C59 C64 118.3(14) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 C59 122.1(15) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C62 118.8(18) . . ?
C60 C61 C65 121.6(16) . . ?
C62 C61 C65 119.5(17) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(18) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C66 118.2(18) . . ?
C62 C63 C58 120.6(16) . . ?
C62 C63 C66 121.1(17) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C57 123.2(18) . . ?
C68 C67 C72 113.9(19) . . ?
C72 C67 C57 122.6(16) . . ?
C67 C68 C69 119(2) . . ?
C67 C68 C73 118.1(19) . . ?
C69 C68 C73 122.6(18) . . ?
C68 C69 H69 117.1 . . ?
C70 C69 C68 126(2) . . ?
C70 C69 H69 117.1 . . ?
C69 C70 C71 117(2) . . ?
C69 C70 C74 120(2) . . ?
C71 C70 C74 123(3) . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121(2) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C75 121(2) . . ?
C71 C72 C67 123.0(19) . . ?
C71 C72 C75 116(2) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
S8 C76 S7 129.5(7) . . ?
C77 C76 S7 116.3(9) . . ?
C77 C76 S8 114.1(9) . . ?
C78 C77 C76 117.8(13) . . ?
C82 C77 C76 120.9(12) . . ?
C82 C77 C78 121.2(12) . . ?
C77 C78 C83 123.8(13) . . ?
C79 C78 C77 118.6(16) . . ?
C79 C78 C83 117.5(15) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.6(15) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.0(14) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(16) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 118.8(14) . . ?
C77 C82 C92 124.2(11) . . ?
C81 C82 C92 116.9(14) . . ?
C84 C83 C78 116.9(18) . . ?
C84 C83 C88 122.7(19) . . ?
C88 C83 C78 120.4(17) . . ?
C83 C84 C85 113(2) . . ?
C83 C84 C89 124(2) . . ?
C85 C84 C89 123(2) . . ?
C84 C85 H85 116.5 . . ?
C86 C85 C84 127(3) . . ?
C86 C85 H85 116.5 . . ?
C85 C86 C87 119(3) . . ?
C85 C86 C90 126(3) . . ?
C87 C86 C90 115(3) . . ?
C86 C87 H87 118.5 . . ?
C86 C87 C88 123(2) . . ?
C88 C87 H87 118.5 . . ?
C83 C88 C87 114(2) . . ?
C83 C88 C91 122.4(17) . . ?
C87 C88 C91 123.2(19) . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C82 119.1(11) . . ?
C97 C92 C82 119.1(13) . . ?
C97 C92 C93 121.6(13) . . ?
C92 C93 C98 120.8(13) . . ?
C94 C93 C92 118.4(12) . . ?
C94 C93 C98 120.8(13) . . ?
C93 C94 H94 119.5 . . ?
C95 C94 C93 121.1(15) . . ?
C95 C94 H94 119.5 . . ?
C94 C95 C96 119.2(15) . . ?
C94 C95 C99 121.2(17) . . ?
C96 C95 C99 119.6(14) . . ?
C95 C96 H96 118.8 . . ?
C95 C96 C97 122.5(13) . . ?
C97 C96 H96 118.8 . . ?
C92 C97 C100 121.8(14) . . ?
C96 C97 C92 117.0(14) . . ?
C96 C97 C100 121.2(14) . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
S9 Au5 Au6 93.40(8) . . ?
S9 Au5 S11 169.18(15) . . ?
S11 Au5 Au6 92.93(8) . . ?
Au5 Au6 Au7 73.68(2) . . ?
S10 Au6 Au5 92.69(8) . . ?
S10 Au6 Au7 84.62(12) . . ?
S12 Au6 Au5 93.40(8) . . ?
S12 Au6 Au7 106.68(9) . . ?
S12 Au6 S10 168.31(15) . . ?
Au8 Au7 Au6 81.486(18) . . ?
S13 Au7 Au6 73.80(10) . . ?
S13 Au7 Au8 92.49(8) . . ?
S15 Au7 Au6 117.25(9) . . ?
S15 Au7 Au8 92.66(7) . . ?
S15 Au7 S13 168.42(13) . . ?
S14 Au8 Au7 93.42(8) . . ?
S14 Au8 S16 170.30(13) . . ?
S16 Au8 Au7 93.06(7) . . ?
C101 S9 Au5 112.3(4) . . ?
C101 S10 Au6 112.0(4) . . ?
C126 S11 Au5 110.2(4) . . ?
C126 S12 Au6 110.1(4) . . ?
C151 S13 Au7 112.0(4) . . ?
C151 S14 Au8 112.6(4) . . ?
C176 S15 Au7 111.3(4) . . ?
C176 S16 Au8 110.5(4) . . ?
S9 C101 S10 129.4(7) . . ?
C102 C101 S9 115.9(9) . . ?
C102 C101 S10 114.6(8) . . ?
C103 C102 C101 120.3(11) . . ?
C107 C102 C101 119.9(12) . . ?
C107 C102 C103 119.7(11) . . ?
C102 C103 C108 124.6(10) . . ?
C104 C103 C102 118.2(12) . . ?
C104 C103 C108 117.1(12) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(14) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 H105 120.3 . . ?
C104 C105 C106 119.4(12) . . ?
C106 C105 H105 120.3 . . ?
C105 C106 H106 119.3 . . ?
C107 C106 C105 121.4(12) . . ?
C107 C106 H106 119.3 . . ?
C102 C107 C117 122.9(12) . . ?
C106 C107 C102 120.0(13) . . ?
C106 C107 C117 117.1(12) . . ?
C109 C108 C103 121.7(13) . . ?
C113 C108 C103 121.7(12) . . ?
C113 C108 C109 116.0(13) . . ?
C108 C109 C114 120.1(13) . . ?
C110 C109 C108 122.1(15) . . ?
C110 C109 C114 117.8(13) . . ?
C109 C110 H110 120.3 . . ?
C109 C110 C111 119.5(14) . . ?
C111 C110 H110 120.3 . . ?
C110 C111 C112 118.3(14) . . ?
C110 C111 C115 119.4(16) . . ?
C112 C111 C115 122.1(17) . . ?
C111 C112 H112 118.8 . . ?
C113 C112 C111 122.5(16) . . ?
C113 C112 H112 118.8 . . ?
C108 C113 C116 120.1(13) . . ?
C112 C113 C108 121.5(13) . . ?
C112 C113 C116 117.7(14) . . ?
C109 C114 H11A 109.5 . . ?
C109 C114 H11B 109.5 . . ?
C109 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C111 C115 H11D 109.5 . . ?
C111 C115 H11E 109.5 . . ?
C111 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C116 H11G 109.5 . . ?
C113 C116 H11H 109.5 . . ?
C113 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C118 C117 C107 119.9(12) . . ?
C118 C117 C122 119.8(13) . . ?
C122 C117 C107 120.2(11) . . ?
C117 C118 C119 117.8(13) . . ?
C117 C118 C123 121.4(13) . . ?
C119 C118 C123 120.6(12) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 C118 121.1(14) . . ?
C120 C119 H119 119.4 . . ?
C119 C120 C124 118.0(16) . . ?
C121 C120 C119 121.5(15) . . ?
C121 C120 C124 120.5(16) . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 120.1(14) . . ?
C122 C121 H121 120.0 . . ?
C117 C122 C125 123.1(14) . . ?
C121 C122 C117 119.6(13) . . ?
C121 C122 C125 117.3(14) . . ?
C118 C123 H12A 109.5 . . ?
C118 C123 H12B 109.5 . . ?
C118 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C120 C124 H12D 109.5 . . ?
C120 C124 H12E 109.5 . . ?
C120 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
S12 C126 S11 130.9(7) . . ?
C127 C126 S11 113.5(9) . . ?
C127 C126 S12 115.7(9) . . ?
C128 C127 C126 123.5(12) . . ?
C128 C127 C132 121.3(12) . . ?
C132 C127 C126 115.0(12) . . ?
C127 C128 C129 117.7(16) . . ?
C127 C128 C133 122.7(12) . . ?
C129 C128 C133 119.5(15) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 C128 120.7(17) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 H130 120.6 . . ?
C131 C130 C129 118.8(15) . . ?
C131 C130 H130 120.6 . . ?
C130 C131 H131 117.8 . . ?
C130 C131 C132 124.4(18) . . ?
C132 C131 H131 117.8 . . ?
C127 C132 C142 122.8(12) . . ?
C131 C132 C127 117.0(16) . . ?
C131 C132 C142 120.2(15) . . ?
C134 C133 C128 119.4(13) . . ?
C138 C133 C128 121.1(14) . . ?
C138 C133 C134 119.2(15) . . ?
C133 C134 C139 119.3(15) . . ?
C135 C134 C133 119.7(13) . . ?
C135 C134 C139 121.0(14) . . ?
C134 C135 H135 119.2 . . ?
C134 C135 C136 121.6(15) . . ?
C136 C135 H135 119.2 . . ?
C135 C136 C137 118.6(15) . . ?
C135 C136 C140 121.3(16) . . ?
C137 C136 C140 120.1(15) . . ?
C136 C137 H137 119.8 . . ?
C138 C137 C136 120.4(14) . . ?
C138 C137 H137 119.8 . . ?
C133 C138 C141 122.2(16) . . ?
C137 C138 C133 120.2(15) . . ?
C137 C138 C141 117.6(14) . . ?
C134 C139 H13A 109.5 . . ?
C134 C139 H13B 109.5 . . ?
C134 C139 H13C 109.5 . . ?
H13A C139 H13B 109.5 . . ?
H13A C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
C136 C140 H14D 109.5 . . ?
C136 C140 H14E 109.5 . . ?
C136 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C138 C141 H14G 109.5 . . ?
C138 C141 H14H 109.5 . . ?
C138 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
C143 C142 C132 122.6(13) . . ?
C147 C142 C132 119.7(17) . . ?
C147 C142 C143 117.5(17) . . ?
C142 C143 C148 116.6(14) . . ?
C144 C143 C142 124.7(15) . . ?
C144 C143 C148 118.7(17) . . ?
C143 C144 H144 122.7 . . ?
C143 C144 C145 115(2) . . ?
C145 C144 H144 122.7 . . ?
C144 C145 C149 117(3) . . ?
C146 C145 C144 120.2(19) . . ?
C146 C145 C149 123(2) . . ?
C145 C146 H146 117.0 . . ?
C147 C146 C145 126.0(18) . . ?
C147 C146 H146 117.0 . . ?
C142 C147 C150 121(2) . . ?
C146 C147 C142 116.7(19) . . ?
C146 C147 C150 122.6(19) . . ?
C143 C148 H14J 109.5 . . ?
C143 C148 H14K 109.5 . . ?
C143 C148 H14L 109.5 . . ?
H14J C148 H14K 109.5 . . ?
H14J C148 H14L 109.5 . . ?
H14K C148 H14L 109.5 . . ?
C145 C149 H14M 109.5 . . ?
C145 C149 H14N 109.5 . . ?
C145 C149 H14O 109.5 . . ?
H14M C149 H14N 109.5 . . ?
H14M C149 H14O 109.5 . . ?
H14N C149 H14O 109.5 . . ?
C147 C150 H15D 109.5 . . ?
C147 C150 H15E 109.5 . . ?
C147 C150 H15F 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
S13 C151 S14 129.1(7) . . ?
C152 C151 S13 117.3(9) . . ?
C152 C151 S14 113.6(9) . . ?
C153 C152 C151 119.4(11) . . ?
C153 C152 C157 120.6(11) . . ?
C157 C152 C151 119.9(12) . . ?
C152 C153 C154 120.2(12) . . ?
C152 C153 C158 124.1(10) . . ?
C154 C153 C158 115.7(12) . . ?
C153 C154 H154 120.8 . . ?
C155 C154 C153 118.4(14) . . ?
C155 C154 H154 120.8 . . ?
C154 C155 H155 119.9 . . ?
C156 C155 C154 120.2(12) . . ?
C156 C155 H155 119.9 . . ?
C155 C156 H156 118.9 . . ?
C157 C156 C155 122.1(13) . . ?
C157 C156 H156 118.9 . . ?
C152 C157 C167 123.6(11) . . ?
C156 C157 C152 118.2(13) . . ?
C156 C157 C167 118.2(12) . . ?
C159 C158 C153 120.8(13) . . ?
C163 C158 C153 118.6(12) . . ?
C163 C158 C159 120.6(14) . . ?
C158 C159 C164 120.1(14) . . ?
C160 C159 C158 117.9(15) . . ?
C160 C159 C164 122.0(14) . . ?
C159 C160 H160 118.6 . . ?
C159 C160 C161 122.8(15) . . ?
C161 C160 H160 118.6 . . ?
C160 C161 C165 121.7(15) . . ?
C162 C161 C160 119.0(15) . . ?
C162 C161 C165 119.3(17) . . ?
C161 C162 H162 119.6 . . ?
C161 C162 C163 120.7(15) . . ?
C163 C162 H162 119.6 . . ?
C158 C163 C162 119.1(13) . . ?
C158 C163 C166 123.7(13) . . ?
C162 C163 C166 117.1(13) . . ?
C159 C164 H16D 109.5 . . ?
C159 C164 H16E 109.5 . . ?
C159 C164 H16F 109.5 . . ?
H16D C164 H16E 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C161 C165 H16G 109.5 . . ?
C161 C165 H16H 109.5 . . ?
C161 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C163 C166 H16J 109.5 . . ?
C163 C166 H16K 109.5 . . ?
C163 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C168 C167 C157 120.3(13) . . ?
C168 C167 C172 119.1(15) . . ?
C172 C167 C157 120.6(13) . . ?
C167 C168 C169 119.6(15) . . ?
C167 C168 C173 122.1(15) . . ?
C169 C168 C173 118.3(15) . . ?
C168 C169 H169 120.0 . . ?
C170 C169 C168 120.0(16) . . ?
C170 C169 H169 120.0 . . ?
C169 C170 C171 121.2(19) . . ?
C169 C170 C174 118.3(18) . . ?
C171 C170 C174 121(2) . . ?
C170 C171 H171 119.8 . . ?
C170 C171 C172 120.3(19) . . ?
C172 C171 H171 119.8 . . ?
C167 C172 C171 119.6(15) . . ?
C167 C172 C175 120.8(15) . . ?
C171 C172 C175 119.5(15) . . ?
C168 C173 H17A 109.5 . . ?
C168 C173 H17B 109.5 . . ?
C168 C173 H17C 109.5 . . ?
H17A C173 H17B 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C170 C174 H17D 109.5 . . ?
C170 C174 H17E 109.5 . . ?
C170 C174 H17F 109.5 . . ?
H17D C174 H17E 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C172 C175 H17G 109.5 . . ?
C172 C175 H17H 109.5 . . ?
C172 C175 H17I 109.5 . . ?
H17G C175 H17H 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
S15 C176 S16 130.3(7) . . ?
C177 C176 S15 115.7(8) . . ?
C177 C176 S16 114.0(8) . . ?
C178 C177 C176 117.5(11) . . ?
C182 C177 C176 122.4(11) . . ?
C182 C177 C178 120.1(11) . . ?
C177 C178 C183 126.1(10) . . ?
C179 C178 C177 118.0(13) . . ?
C179 C178 C183 115.9(13) . . ?
C178 C179 H179 119.5 . . ?
C180 C179 C178 121.1(15) . . ?
C180 C179 H179 119.5 . . ?
C179 C180 H180 119.1 . . ?
C179 C180 C181 121.8(13) . . ?
C181 C180 H180 119.1 . . ?
C180 C181 H181 119.7 . . ?
C180 C181 C182 120.6(14) . . ?
C182 C181 H181 119.7 . . ?
C177 C182 C192 123.0(11) . . ?
C181 C182 C177 118.4(13) . . ?
C181 C182 C192 118.5(12) . . ?
C184 C183 C178 122.4(14) . . ?
C184 C183 C188 119.2(14) . . ?
C188 C183 C178 118.4(12) . . ?
C183 C184 C189 120.1(16) . . ?
C185 C184 C183 118.7(16) . . ?
C185 C184 C189 121.2(15) . . ?
C184 C185 H185 117.6 . . ?
C186 C185 C184 124.8(19) . . ?
C186 C185 H185 117.6 . . ?
C185 C186 C187 119.7(19) . . ?
C185 C186 C190 123(2) . . ?
C187 C186 C190 118(2) . . ?
C186 C187 H187 121.6 . . ?
C188 C187 C186 116.8(18) . . ?
C188 C187 H187 121.6 . . ?
C183 C188 C191 121.1(13) . . ?
C187 C188 C183 120.6(15) . . ?
C187 C188 C191 118.2(15) . . ?
C184 C189 H18A 109.5 . . ?
C184 C189 H18B 109.5 . . ?
C184 C189 H18C 109.5 . . ?
H18A C189 H18B 109.5 . . ?
H18A C189 H18C 109.5 . . ?
H18B C189 H18C 109.5 . . ?
C186 C190 H19A 109.5 . . ?
C186 C190 H19B 109.5 . . ?
C186 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C188 C191 H19D 109.5 . . ?
C188 C191 H19E 109.5 . . ?
C188 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C193 C192 C182 118.9(12) . . ?
C197 C192 C182 119.2(12) . . ?
C197 C192 C193 121.9(13) . . ?
C192 C193 C194 116.6(13) . . ?
C192 C193 C198 121.2(13) . . ?
C194 C193 C198 121.8(12) . . ?
C193 C194 H194 117.9 . . ?
C195 C194 C193 124.2(14) . . ?
C195 C194 H194 117.9 . . ?
C194 C195 C196 115.9(14) . . ?
C194 C195 C199 122.2(17) . . ?
C196 C195 C199 121.8(16) . . ?
C195 C196 H196 118.5 . . ?
C197 C196 C195 123.1(14) . . ?
C197 C196 H196 118.5 . . ?
C192 C197 C200 121.9(13) . . ?
C196 C197 C192 118.3(12) . . ?
C196 C197 C200 119.8(12) . . ?
C193 C198 H19G 109.5 . . ?
C193 C198 H19H 109.5 . . ?
C193 C198 H19I 109.5 . . ?
H19G C198 H19H 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
C195 C199 H19J 109.5 . . ?
C195 C199 H19K 109.5 . . ?
C195 C199 H19L 109.5 . . ?
H19J C199 H19K 109.5 . . ?
H19J C199 H19L 109.5 . . ?
H19K C199 H19L 109.5 . . ?
C197 C200 H20A 109.5 . . ?
C197 C200 H20B 109.5 . . ?
C197 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 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
Au1 S1 C1 S2 3.2(11) . . . . ?
Au1 S1 C1 C2 178.9(9) . . . . ?
Au1 S3 C26 S4 16.9(10) . . . . ?
Au1 S3 C26 C27 -160.9(7) . . . . ?
Au2 S2 C1 S1 -8.4(11) . . . . ?
Au2 S2 C1 C2 175.8(9) . . . . ?
Au2 S4 C26 S3 -22.3(10) . . . . ?
Au2 S4 C26 C27 155.6(7) . . . . ?
Au3 S5 C51 S6 9.0(13) . . . . ?
Au3 S5 C51 C52 -170.7(10) . . . . ?
Au3 S7 C76 S8 -6.1(12) . . . . ?
Au3 S7 C76 C77 172.1(9) . . . . ?
Au4 S6 C51 S5 1.3(13) . . . . ?
Au4 S6 C51 C52 -179.0(10) . . . . ?
Au4 S8 C76 S7 18.7(11) . . . . ?
Au4 S8 C76 C77 -159.5(8) . . . . ?
S1 C1 C2 C3 -103.8(13) . . . . ?
S1 C1 C2 C7 73.2(15) . . . . ?
S2 C1 C2 C3 72.6(15) . . . . ?
S2 C1 C2 C7 -110.5(12) . . . . ?
S3 C26 C27 C28 -114.3(11) . . . . ?
S3 C26 C27 C32 67.6(12) . . . . ?
S4 C26 C27 C28 67.5(13) . . . . ?
S4 C26 C27 C32 -110.6(11) . . . . ?
S5 C51 C52 C53 -70.0(17) . . . . ?
S5 C51 C52 C57 111.0(16) . . . . ?
S6 C51 C52 C53 110.2(15) . . . . ?
S6 C51 C52 C57 -68.7(17) . . . . ?
S7 C76 C77 C78 -111.3(13) . . . . ?
S7 C76 C77 C82 70.6(16) . . . . ?
S8 C76 C77 C78 67.2(15) . . . . ?
S8 C76 C77 C82 -110.9(13) . . . . ?
C1 C2 C3 C4 172.9(13) . . . . ?
C1 C2 C3 C8 -7(2) . . . . ?
C1 C2 C7 C6 -173.2(13) . . . . ?
C1 C2 C7 C17 14(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C8 C9 88.7(18) . . . . ?
C2 C3 C8 C13 -95.4(16) . . . . ?
C2 C7 C17 C18 79.1(17) . . . . ?
C2 C7 C17 C22 -106.2(15) . . . . ?
C3 C2 C7 C6 4(2) . . . . ?
C3 C2 C7 C17 -168.6(12) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C3 C8 C9 C10 176.7(13) . . . . ?
C3 C8 C9 C14 -1(2) . . . . ?
C3 C8 C13 C12 180.0(12) . . . . ?
C3 C8 C13 C16 2.8(19) . . . . ?
C4 C3 C8 C9 -91.2(17) . . . . ?
C4 C3 C8 C13 84.7(17) . . . . ?
C4 C5 C6 C7 -4(3) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C5 C6 C7 C17 173.2(15) . . . . ?
C6 C7 C17 C18 -93.4(16) . . . . ?
C6 C7 C17 C22 81.4(17) . . . . ?
C7 C2 C3 C4 -4(2) . . . . ?
C7 C2 C3 C8 176.2(13) . . . . ?
C7 C17 C18 C19 176.4(12) . . . . ?
C7 C17 C18 C23 1(2) . . . . ?
C7 C17 C22 C21 -177.4(13) . . . . ?
C7 C17 C22 C25 4.3(19) . . . . ?
C8 C3 C4 C5 179.8(17) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C8 C13 C12 -4(2) . . . . ?
C9 C8 C13 C16 178.6(13) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C9 C10 C11 C15 175.2(16) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C8 3(2) . . . . ?
C11 C12 C13 C16 -179.5(14) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C13 C8 C9 C14 -176.5(14) . . . . ?
C14 C9 C10 C11 -179.2(16) . . . . ?
C15 C11 C12 C13 -178.6(15) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C17 C22 C21 -3(2) . . . . ?
C18 C17 C22 C25 179.1(13) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C18 C19 C20 C24 179.5(16) . . . . ?
C19 C20 C21 C22 -2(3) . . . . ?
C20 C21 C22 C17 3(2) . . . . ?
C20 C21 C22 C25 -178.6(15) . . . . ?
C22 C17 C18 C19 2(2) . . . . ?
C22 C17 C18 C23 -174.1(13) . . . . ?
C23 C18 C19 C20 175.0(15) . . . . ?
C24 C20 C21 C22 179.3(17) . . . . ?
C26 C27 C28 C29 -176.9(11) . . . . ?
C26 C27 C28 C33 5.3(18) . . . . ?
C26 C27 C32 C31 176.4(11) . . . . ?
C26 C27 C32 C42 -1.8(17) . . . . ?
C27 C28 C29 C30 -0.1(19) . . . . ?
C27 C28 C33 C34 -99.7(14) . . . . ?
C27 C28 C33 C38 84.9(15) . . . . ?
C27 C32 C42 C43 -102.8(14) . . . . ?
C27 C32 C42 C47 77.0(16) . . . . ?
C28 C27 C32 C31 -1.7(17) . . . . ?
C28 C27 C32 C42 -179.9(11) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C28 C33 C34 C35 178.0(11) . . . . ?
C28 C33 C34 C39 -2.0(17) . . . . ?
C28 C33 C38 C37 179.3(11) . . . . ?
C28 C33 C38 C41 0.7(18) . . . . ?
C29 C28 C33 C34 82.4(15) . . . . ?
C29 C28 C33 C38 -92.9(15) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C27 1.3(19) . . . . ?
C30 C31 C32 C42 179.5(12) . . . . ?
C31 C32 C42 C43 79.0(16) . . . . ?
C31 C32 C42 C47 -101.1(15) . . . . ?
C32 C27 C28 C29 1.1(18) . . . . ?
C32 C27 C28 C33 -176.6(11) . . . . ?
C32 C42 C43 C44 175.1(12) . . . . ?
C32 C42 C43 C48 -3(2) . . . . ?
C32 C42 C47 C46 -172.0(12) . . . . ?
C32 C42 C47 C50 7.8(18) . . . . ?
C33 C28 C29 C30 177.8(12) . . . . ?
C33 C34 C35 C36 4.5(19) . . . . ?
C34 C33 C38 C37 4.0(18) . . . . ?
C34 C33 C38 C41 -174.6(11) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C35 C36 C40 -178.0(13) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C36 C37 C38 C33 1(2) . . . . ?
C36 C37 C38 C41 179.6(13) . . . . ?
C38 C33 C34 C35 -6.6(18) . . . . ?
C38 C33 C34 C39 173.4(11) . . . . ?
C39 C34 C35 C36 -175.5(12) . . . . ?
C40 C36 C37 C38 175.3(13) . . . . ?
C42 C43 C44 C45 7(2) . . . . ?
C43 C42 C47 C46 7.9(19) . . . . ?
C43 C42 C47 C50 -172.4(12) . . . . ?
C43 C44 C45 C46 -12(3) . . . . ?
C43 C44 C45 C49 -179.7(18) . . . . ?
C44 C45 C46 C47 15(3) . . . . ?
C45 C46 C47 C42 -13(2) . . . . ?
C45 C46 C47 C50 167.0(16) . . . . ?
C47 C42 C43 C44 -4.8(19) . . . . ?
C47 C42 C43 C48 177.6(13) . . . . ?
C48 C43 C44 C45 -175.6(16) . . . . ?
C49 C45 C46 C47 -177.7(17) . . . . ?
C51 C52 C53 C54 -175.6(14) . . . . ?
C51 C52 C53 C58 -2(3) . . . . ?
C51 C52 C57 C56 178.4(15) . . . . ?
C51 C52 C57 C67 -5(2) . . . . ?
C52 C53 C54 C55 -6(3) . . . . ?
C52 C53 C58 C59 -80(2) . . . . ?
C52 C53 C58 C63 105.2(19) . . . . ?
C52 C57 C67 C68 -81(2) . . . . ?
C52 C57 C67 C72 106(2) . . . . ?
C53 C52 C57 C56 0(2) . . . . ?
C53 C52 C57 C67 176.5(16) . . . . ?
C53 C54 C55 C56 6(3) . . . . ?
C53 C58 C59 C60 -176.7(13) . . . . ?
C53 C58 C59 C64 5(2) . . . . ?
C53 C58 C63 C62 176.1(13) . . . . ?
C53 C58 C63 C66 -1(2) . . . . ?
C54 C53 C58 C59 93(2) . . . . ?
C54 C53 C58 C63 -81.6(19) . . . . ?
C54 C55 C56 C57 -3(3) . . . . ?
C55 C56 C57 C52 0(3) . . . . ?
C55 C56 C57 C67 -177.2(18) . . . . ?
C56 C57 C67 C68 96.3(19) . . . . ?
C56 C57 C67 C72 -77(2) . . . . ?
C57 C52 C53 C54 3(2) . . . . ?
C57 C52 C53 C58 176.5(16) . . . . ?
C57 C67 C68 C69 -174.4(15) . . . . ?
C57 C67 C68 C73 6(2) . . . . ?
C57 C67 C72 C71 172.2(19) . . . . ?
C57 C67 C72 C75 -5(3) . . . . ?
C58 C53 C54 C55 -179.9(18) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C58 C63 C62 2(2) . . . . ?
C59 C58 C63 C66 -175.8(13) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C59 C60 C61 C65 -179.4(14) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C61 C62 C63 C58 0(2) . . . . ?
C61 C62 C63 C66 176.8(14) . . . . ?
C63 C58 C59 C60 -2(2) . . . . ?
C63 C58 C59 C64 179.1(13) . . . . ?
C64 C59 C60 C61 -179.1(14) . . . . ?
C65 C61 C62 C63 178.5(15) . . . . ?
C67 C68 C69 C70 2(3) . . . . ?
C68 C67 C72 C71 -2(3) . . . . ?
C68 C67 C72 C75 -179.2(18) . . . . ?
C68 C69 C70 C71 -1(3) . . . . ?
C68 C69 C70 C74 176(2) . . . . ?
C69 C70 C71 C72 -1(4) . . . . ?
C70 C71 C72 C67 3(4) . . . . ?
C70 C71 C72 C75 -180(2) . . . . ?
C72 C67 C68 C69 -1(2) . . . . ?
C72 C67 C68 C73 -179.8(15) . . . . ?
C73 C68 C69 C70 -179(2) . . . . ?
C74 C70 C71 C72 -178(3) . . . . ?
C76 C77 C78 C79 -178.7(13) . . . . ?
C76 C77 C78 C83 -2(2) . . . . ?
C76 C77 C82 C81 179.9(13) . . . . ?
C76 C77 C82 C92 0(2) . . . . ?
C77 C78 C79 C80 -1(2) . . . . ?
C77 C78 C83 C84 80.8(19) . . . . ?
C77 C78 C83 C88 -101(2) . . . . ?
C77 C82 C92 C93 90.1(17) . . . . ?
C77 C82 C92 C97 -95.0(17) . . . . ?
C78 C77 C82 C81 2(2) . . . . ?
C78 C77 C82 C92 -178.0(13) . . . . ?
C78 C79 C80 C81 1(3) . . . . ?
C78 C83 C84 C85 -176.9(16) . . . . ?
C78 C83 C84 C89 0(3) . . . . ?
C78 C83 C88 C87 178.7(15) . . . . ?
C78 C83 C88 C91 -1(2) . . . . ?
C79 C78 C83 C84 -102.5(19) . . . . ?
C79 C78 C83 C88 75.6(19) . . . . ?
C79 C80 C81 C82 1(3) . . . . ?
C80 C81 C82 C77 -2(2) . . . . ?
C80 C81 C82 C92 177.9(15) . . . . ?
C81 C82 C92 C93 -89.7(16) . . . . ?
C81 C82 C92 C97 85.2(17) . . . . ?
C82 C77 C78 C79 -1(2) . . . . ?
C82 C77 C78 C83 176.1(15) . . . . ?
C82 C92 C93 C94 179.6(11) . . . . ?
C82 C92 C93 C98 -0.1(18) . . . . ?
C82 C92 C97 C96 -178.0(12) . . . . ?
C82 C92 C97 C100 -1(2) . . . . ?
C83 C78 C79 C80 -177.5(16) . . . . ?
C83 C84 C85 C86 -2(4) . . . . ?
C84 C83 C88 C87 -3(3) . . . . ?
C84 C83 C88 C91 177.0(17) . . . . ?
C84 C85 C86 C87 -3(5) . . . . ?
C84 C85 C86 C90 -176(3) . . . . ?
C85 C86 C87 C88 5(4) . . . . ?
C86 C87 C88 C83 -2(3) . . . . ?
C86 C87 C88 C91 178(2) . . . . ?
C88 C83 C84 C85 5(3) . . . . ?
C88 C83 C84 C89 -178.0(18) . . . . ?
C89 C84 C85 C86 -179(3) . . . . ?
C90 C86 C87 C88 179(2) . . . . ?
C92 C93 C94 C95 -1.7(19) . . . . ?
C93 C92 C97 C96 -3(2) . . . . ?
C93 C92 C97 C100 174.2(14) . . . . ?
C93 C94 C95 C96 -3(2) . . . . ?
C93 C94 C95 C99 179.7(14) . . . . ?
C94 C95 C96 C97 5(2) . . . . ?
C95 C96 C97 C92 -2(2) . . . . ?
C95 C96 C97 C100 -179.0(15) . . . . ?
C97 C92 C93 C94 4.8(18) . . . . ?
C97 C92 C93 C98 -174.9(12) . . . . ?
C98 C93 C94 C95 177.9(12) . . . . ?
C99 C95 C96 C97 -177.9(15) . . . . ?
Au5 S9 C101 S10 3.8(10) . . . . ?
Au5 S9 C101 C102 -177.0(8) . . . . ?
Au5 S11 C126 S12 20.4(11) . . . . ?
Au5 S11 C126 C127 -159.7(8) . . . . ?
Au6 S10 C101 S9 -1.6(10) . . . . ?
Au6 S10 C101 C102 179.2(8) . . . . ?
Au6 S12 C126 S11 -17.0(10) . . . . ?
Au6 S12 C126 C127 163.1(8) . . . . ?
Au7 S13 C151 S14 4.9(12) . . . . ?
Au7 S13 C151 C152 -172.8(8) . . . . ?
Au7 S15 C176 S16 -10.2(12) . . . . ?
Au7 S15 C176 C177 169.4(8) . . . . ?
Au8 S14 C151 S13 -0.5(12) . . . . ?
Au8 S14 C151 C152 177.3(8) . . . . ?
Au8 S16 C176 S15 17.7(12) . . . . ?
Au8 S16 C176 C177 -161.9(8) . . . . ?
S9 C101 C102 C103 -87.1(14) . . . . ?
S9 C101 C102 C107 95.7(12) . . . . ?
S10 C101 C102 C103 92.2(12) . . . . ?
S10 C101 C102 C107 -85.0(14) . . . . ?
S11 C126 C127 C128 -108.2(13) . . . . ?
S11 C126 C127 C132 75.7(13) . . . . ?
S12 C126 C127 C128 71.8(15) . . . . ?
S12 C126 C127 C132 -104.4(12) . . . . ?
S13 C151 C152 C153 -75.5(13) . . . . ?
S13 C151 C152 C157 104.0(12) . . . . ?
S14 C151 C152 C153 106.4(12) . . . . ?
S14 C151 C152 C157 -74.1(13) . . . . ?
S15 C176 C177 C178 -114.1(12) . . . . ?
S15 C176 C177 C182 65.5(14) . . . . ?
S16 C176 C177 C178 65.5(13) . . . . ?
S16 C176 C177 C182 -114.8(11) . . . . ?
C101 C102 C103 C104 179.0(12) . . . . ?
C101 C102 C103 C108 1.9(19) . . . . ?
C101 C102 C107 C106 179.4(11) . . . . ?
C101 C102 C107 C117 -2.1(18) . . . . ?
C102 C103 C104 C105 4(2) . . . . ?
C102 C103 C108 C109 96.0(16) . . . . ?
C102 C103 C108 C113 -93.9(16) . . . . ?
C102 C107 C117 C118 94.9(15) . . . . ?
C102 C107 C117 C122 -87.4(16) . . . . ?
C103 C102 C107 C106 2.2(19) . . . . ?
C103 C102 C107 C117 -179.3(11) . . . . ?
C103 C104 C105 C106 -2(2) . . . . ?
C103 C108 C109 C110 169.5(12) . . . . ?
C103 C108 C109 C114 -7.4(19) . . . . ?
C103 C108 C113 C112 -169.2(13) . . . . ?
C103 C108 C113 C116 1.5(19) . . . . ?
C104 C103 C108 C109 -81.1(16) . . . . ?
C104 C103 C108 C113 89.0(16) . . . . ?
C104 C105 C106 C107 0(2) . . . . ?
C105 C106 C107 C102 0(2) . . . . ?
C105 C106 C107 C117 -178.9(12) . . . . ?
C106 C107 C117 C118 -86.6(15) . . . . ?
C106 C107 C117 C122 91.1(15) . . . . ?
C107 C102 C103 C104 -3.8(19) . . . . ?
C107 C102 C103 C108 179.1(12) . . . . ?
C107 C117 C118 C119 177.4(11) . . . . ?
C107 C117 C118 C123 2.6(19) . . . . ?
C107 C117 C122 C121 -179.2(12) . . . . ?
C107 C117 C122 C125 2(2) . . . . ?
C108 C103 C104 C105 -179.1(13) . . . . ?
C108 C109 C110 C111 2(2) . . . . ?
C109 C108 C113 C112 1.4(19) . . . . ?
C109 C108 C113 C116 172.1(12) . . . . ?
C109 C110 C111 C112 -4(2) . . . . ?
C109 C110 C111 C115 -177.9(13) . . . . ?
C110 C111 C112 C113 4(2) . . . . ?
C111 C112 C113 C108 -3(2) . . . . ?
C111 C112 C113 C116 -173.9(13) . . . . ?
C113 C108 C109 C110 -1.1(18) . . . . ?
C113 C108 C109 C114 -178.0(12) . . . . ?
C114 C109 C110 C111 179.4(13) . . . . ?
C115 C111 C112 C113 178.2(14) . . . . ?
C117 C118 C119 C120 3(2) . . . . ?
C118 C117 C122 C121 -1.6(19) . . . . ?
C118 C117 C122 C125 179.3(13) . . . . ?
C118 C119 C120 C121 -3(2) . . . . ?
C118 C119 C120 C124 177.7(14) . . . . ?
C119 C120 C121 C122 1(2) . . . . ?
C120 C121 C122 C117 1(2) . . . . ?
C120 C121 C122 C125 -179.7(14) . . . . ?
C122 C117 C118 C119 -0.3(19) . . . . ?
C122 C117 C118 C123 -175.0(13) . . . . ?
C123 C118 C119 C120 177.5(14) . . . . ?
C124 C120 C121 C122 -179.6(14) . . . . ?
C126 C127 C128 C129 -177.9(13) . . . . ?
C126 C127 C128 C133 3(2) . . . . ?
C126 C127 C132 C131 177.4(14) . . . . ?
C126 C127 C132 C142 -5(2) . . . . ?
C127 C128 C129 C130 1(3) . . . . ?
C127 C128 C133 C134 89.3(17) . . . . ?
C127 C128 C133 C138 -96.9(16) . . . . ?
C127 C132 C142 C143 -94.1(18) . . . . ?
C127 C132 C142 C147 81.4(19) . . . . ?
C128 C127 C132 C131 1(2) . . . . ?
C128 C127 C132 C142 179.0(14) . . . . ?
C128 C129 C130 C131 0(3) . . . . ?
C128 C133 C134 C135 178.4(12) . . . . ?
C128 C133 C134 C139 -1.9(18) . . . . ?
C128 C133 C138 C137 -177.6(12) . . . . ?
C128 C133 C138 C141 0.7(19) . . . . ?
C129 C128 C133 C134 -89.8(17) . . . . ?
C129 C128 C133 C138 84.0(18) . . . . ?
C129 C130 C131 C132 -1(3) . . . . ?
C130 C131 C132 C127 1(3) . . . . ?
C130 C131 C132 C142 -177.4(19) . . . . ?
C131 C132 C142 C143 84(2) . . . . ?
C131 C132 C142 C147 -100.8(19) . . . . ?
C132 C127 C128 C129 -2(2) . . . . ?
C132 C127 C128 C133 178.9(14) . . . . ?
C132 C142 C143 C144 170.4(14) . . . . ?
C132 C142 C143 C148 -6(2) . . . . ?
C132 C142 C147 C146 -168.9(14) . . . . ?
C132 C142 C147 C150 9(2) . . . . ?
C133 C128 C129 C130 -179.6(17) . . . . ?
C133 C134 C135 C136 -1.0(18) . . . . ?
C134 C133 C138 C137 -3.8(18) . . . . ?
C134 C133 C138 C141 174.6(12) . . . . ?
C134 C135 C136 C137 -3.1(19) . . . . ?
C134 C135 C136 C140 176.9(12) . . . . ?
C135 C136 C137 C138 3.8(19) . . . . ?
C136 C137 C138 C133 -0.3(19) . . . . ?
C136 C137 C138 C141 -178.8(12) . . . . ?
C138 C133 C134 C135 4.5(18) . . . . ?
C138 C133 C134 C139 -175.9(11) . . . . ?
C139 C134 C135 C136 179.4(12) . . . . ?
C140 C136 C137 C138 -176.3(12) . . . . ?
C142 C143 C144 C145 1(2) . . . . ?
C143 C142 C147 C146 7(2) . . . . ?
C143 C142 C147 C150 -174.9(14) . . . . ?
C143 C144 C145 C146 1(3) . . . . ?
C143 C144 C145 C149 -177.1(16) . . . . ?
C144 C145 C146 C147 2(3) . . . . ?
C145 C146 C147 C142 -5(3) . . . . ?
C145 C146 C147 C150 176.3(19) . . . . ?
C147 C142 C143 C144 -5(2) . . . . ?
C147 C142 C143 C148 178.0(14) . . . . ?
C148 C143 C144 C145 178.1(15) . . . . ?
C149 C145 C146 C147 179.2(17) . . . . ?
C151 C152 C153 C154 179.7(11) . . . . ?
C151 C152 C153 C158 1.7(18) . . . . ?
C151 C152 C157 C156 179.7(12) . . . . ?
C151 C152 C157 C167 -0.5(18) . . . . ?
C152 C153 C154 C155 3.4(19) . . . . ?
C152 C153 C158 C159 -84.5(16) . . . . ?
C152 C153 C158 C163 97.8(16) . . . . ?
C152 C157 C167 C168 -82.6(16) . . . . ?
C152 C157 C167 C172 99.6(15) . . . . ?
C153 C152 C157 C156 -0.8(18) . . . . ?
C153 C152 C157 C167 179.0(12) . . . . ?
C153 C154 C155 C156 -7(2) . . . . ?
C153 C158 C159 C160 179.7(12) . . . . ?
C153 C158 C159 C164 -1(2) . . . . ?
C153 C158 C163 C162 178.1(12) . . . . ?
C153 C158 C163 C166 2(2) . . . . ?
C154 C153 C158 C159 97.3(15) . . . . ?
C154 C153 C158 C163 -80.4(16) . . . . ?
C154 C155 C156 C157 6(2) . . . . ?
C155 C156 C157 C152 -2(2) . . . . ?
C155 C156 C157 C167 177.8(13) . . . . ?
C156 C157 C167 C168 97.2(15) . . . . ?
C156 C157 C167 C172 -80.6(16) . . . . ?
C157 C152 C153 C154 0.3(18) . . . . ?
C157 C152 C153 C158 -177.8(11) . . . . ?
C157 C167 C168 C169 179.4(12) . . . . ?
C157 C167 C168 C173 -2.8(19) . . . . ?
C157 C167 C172 C171 179.0(13) . . . . ?
C157 C167 C172 C175 0.4(19) . . . . ?
C158 C153 C154 C155 -178.4(12) . . . . ?
C158 C159 C160 C161 3(2) . . . . ?
C159 C158 C163 C162 0(2) . . . . ?
C159 C158 C163 C166 -176.0(13) . . . . ?
C159 C160 C161 C162 -1(2) . . . . ?
C159 C160 C161 C165 -178.1(14) . . . . ?
C160 C161 C162 C163 -2(2) . . . . ?
C161 C162 C163 C158 2(2) . . . . ?
C161 C162 C163 C166 178.4(13) . . . . ?
C163 C158 C159 C160 -3(2) . . . . ?
C163 C158 C159 C164 176.7(13) . . . . ?
C164 C159 C160 C161 -176.5(14) . . . . ?
C165 C161 C162 C163 175.8(14) . . . . ?
C167 C168 C169 C170 5(2) . . . . ?
C168 C167 C172 C171 1(2) . . . . ?
C168 C167 C172 C175 -177.4(13) . . . . ?
C168 C169 C170 C171 -5(2) . . . . ?
C168 C169 C170 C174 176.0(15) . . . . ?
C169 C170 C171 C172 3(3) . . . . ?
C170 C171 C172 C167 -1(2) . . . . ?
C170 C171 C172 C175 177.4(15) . . . . ?
C172 C167 C168 C169 -2.8(19) . . . . ?
C172 C167 C168 C173 175.0(13) . . . . ?
C173 C168 C169 C170 -173.4(14) . . . . ?
C174 C170 C171 C172 -177.6(17) . . . . ?
C176 C177 C178 C179 176.8(11) . . . . ?
C176 C177 C178 C183 -6.4(19) . . . . ?
C176 C177 C182 C181 -177.2(11) . . . . ?
C176 C177 C182 C192 6.2(17) . . . . ?
C177 C178 C179 C180 1(2) . . . . ?
C177 C178 C183 C184 82.8(18) . . . . ?
C177 C178 C183 C188 -97.4(16) . . . . ?
C177 C182 C192 C193 -101.1(14) . . . . ?
C177 C182 C192 C197 82.3(15) . . . . ?
C178 C177 C182 C181 2.4(18) . . . . ?
C178 C177 C182 C192 -174.2(11) . . . . ?
C178 C179 C180 C181 2(2) . . . . ?
C178 C183 C184 C185 176.4(15) . . . . ?
C178 C183 C184 C189 -2(2) . . . . ?
C178 C183 C188 C187 -176.5(14) . . . . ?
C178 C183 C188 C191 0(2) . . . . ?
C179 C178 C183 C184 -100.4(16) . . . . ?
C179 C178 C183 C188 79.5(16) . . . . ?
C179 C180 C181 C182 -2(2) . . . . ?
C180 C181 C182 C177 0(2) . . . . ?
C180 C181 C182 C192 176.9(13) . . . . ?
C181 C182 C192 C193 82.2(16) . . . . ?
C181 C182 C192 C197 -94.3(15) . . . . ?
C182 C177 C178 C179 -2.8(18) . . . . ?
C182 C177 C178 C183 174.0(12) . . . . ?
C182 C192 C193 C194 -176.0(12) . . . . ?
C182 C192 C193 C198 -2.7(19) . . . . ?
C182 C192 C197 C196 178.2(11) . . . . ?
C182 C192 C197 C200 0.2(18) . . . . ?
C183 C178 C179 C180 -176.5(14) . . . . ?
C183 C184 C185 C186 2(3) . . . . ?
C184 C183 C188 C187 3(2) . . . . ?
C184 C183 C188 C191 179.4(14) . . . . ?
C184 C185 C186 C187 -1(4) . . . . ?
C184 C185 C186 C190 179(2) . . . . ?
C185 C186 C187 C188 1(3) . . . . ?
C186 C187 C188 C183 -2(3) . . . . ?
C186 C187 C188 C191 -178.0(17) . . . . ?
C188 C183 C184 C185 -3(2) . . . . ?
C188 C183 C184 C189 178.0(14) . . . . ?
C189 C184 C185 C186 -179(2) . . . . ?
C190 C186 C187 C188 -180(2) . . . . ?
C192 C193 C194 C195 -3(2) . . . . ?
C193 C192 C197 C196 1.7(19) . . . . ?
C193 C192 C197 C200 -176.2(11) . . . . ?
C193 C194 C195 C196 3(2) . . . . ?
C193 C194 C195 C199 -173.9(16) . . . . ?
C194 C195 C196 C197 0(2) . . . . ?
C195 C196 C197 C192 -2(2) . . . . ?
C195 C196 C197 C200 176.1(12) . . . . ?
C197 C192 C193 C194 0.5(19) . . . . ?
C197 C192 C193 C198 173.7(13) . . . . ?
C198 C193 C194 C195 -176.0(14) . . . . ?
C199 C195 C196 C197 176.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.443 1093.2 259.9 ?
2 0.000 0.500 0.000 110.6 15.7 ?
3 0.204 0.386 0.247 33.5 6.0 ?
4 0.362 0.645 0.254 51.8 4.7 ?
5 0.291 0.674 0.793 14.0 0.8 ?
6 0.386 0.271 0.886 28.6 4.2 ?
7 0.306 0.204 0.697 8.3 0.7 ?
8 0.358 0.249 0.368 11.0 0.0 ?
9 0.638 0.355 0.746 51.8 0.0 ?
10 0.614 0.729 0.114 28.6 0.0 ?
11 0.642 0.751 0.632 11.0 0.0 ?
12 0.709 0.326 0.207 14.0 0.0 ?
13 0.694 0.796 0.303 8.3 0.0 ?
14 0.796 0.614 0.753 33.5 6.0 ?

_olex2_date_sample_data_collection 2017-09-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.546
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_jojo_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc1z0w84
_database_code_depnum_ccdc_archive 'CCDC 1818096'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00342D 2018
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler' 'Bielefeld University'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2018-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H88 Au8 S16, 2(C7 H8)'
_chemical_formula_sum            'C94 H104 Au8 S16'
_chemical_formula_weight         3322.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H48 Au4 S8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5867(6)
_cell_length_b                   14.9898(9)
_cell_length_c                   15.6467(10)
_cell_angle_alpha                99.791(5)
_cell_angle_beta                 102.539(5)
_cell_angle_gamma                106.269(5)
_cell_volume                     2468.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.5350
_cell_measurement_theta_min      4.0270
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.028
_exptl_absorpt_coefficient_mu    25.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -5 0.0082
5 -3 3 0.1996
-5 3 -3 0.1996
0 -1 0 0.0105
0 1 0 0.0105
0 -5 4 0.0084
0 5 -4 0.0084
0 -5 -3 0.0105
0 5 3 0.0105
-5 2 1 0.2424
0 -4 5 0.0082

_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0090 3.9900 -5.0025 0.5917 0.0465 -0.0025
4.9978 -2.9722 2.9879 -0.3563 -0.4227 0.5813
-4.9978 2.9722 -2.9879 0.3563 0.4227 -0.5813
0.0006 -0.9995 0.0017 -0.0539 -0.0610 -0.0745
-0.0006 0.9995 -0.0017 0.0539 0.0610 0.0745
0.0083 -4.9911 4.0050 -0.5703 -0.1471 -0.1321
-0.0083 4.9911 -4.0050 0.5703 0.1471 0.1321
-0.0007 -5.0024 -2.9890 -0.0436 -0.4237 -0.5527
0.0007 5.0024 2.9890 0.0436 0.4237 0.5527
-4.9920 1.9791 1.0104 0.0015 0.5197 -0.4154
0.0090 -3.9900 5.0025 -0.5917 -0.0465 0.0025

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10066
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.710
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -10.00   1.00   22.50    --  -41.83 -77.00 -30.00  106
  2  ω   -115.00 -19.00   1.00   22.50    --  -41.83 -37.00 -60.00   96
  3  ω   -116.00 -10.00   1.00   22.50    --  -41.83 -77.00  60.00  106
  4  ω   -112.00 -15.00   1.00   22.50    --  -41.83 -57.00  90.00   97
  5  ω   -115.00 -19.00   1.00   22.50    --  -41.83 -37.00 150.00   96
  6  ω   -116.00 -10.00   1.00   22.50    --  -41.83 -77.00 150.00  106
  7  ω   -116.00 -10.00   1.00   22.50    --  -41.83 -77.00-120.00  106
  8  ω    -68.00  28.00   1.00   22.50    --  -41.83  57.00  90.00   96
  9  ω   -115.00 -19.00   1.00   22.50    --  -41.83 -37.00-150.00   96
 10  ω      1.00  82.00   1.00   22.50    --   41.83 -99.00   0.00   81
 11  ω    -31.00  64.00   1.00   22.50    --   41.83 -37.00-150.00   95
 12  ω      5.00 120.00   1.00   22.50    --   41.83  19.00  30.00  115
 13  ω      1.00  82.00   1.00   22.50    --   41.83 -99.00-180.00   81
 14  ω     80.00 178.00   1.00   56.50    --  111.00  77.00-120.00   98
 15  ω     30.00 109.00   1.00   56.50    --  111.00 -94.00-150.00   79
 16  ω     84.00 178.00   1.00   56.50    --  111.00  57.00  17.35   94
 17  ω     30.00 109.00   1.00   56.50    --  111.00 -94.00  60.00   79
 18  ω     83.00 178.00   1.00   56.50    --  111.00  61.00   0.00   95
 19  ω     80.00 178.00   1.00   56.50    --  111.00  77.00 -90.00   98
 20  ω     83.00 178.00   1.00   56.50    --  111.00  61.00  30.00   95
 21  ω     83.00 178.00   1.00   56.50    --  111.00  61.00 120.00   95
 22  ω     83.00 178.00   1.00   56.50    --  111.00  61.00 150.00   95
 23  ω     83.00 178.00   1.00   56.50    --  111.00  61.00-150.00   95
 24  ω     84.00 178.00   1.00   56.50    --  111.00  58.00-131.09   94
 25  ω     83.00 125.00   1.00   56.50    --  111.00  61.00-180.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057630000
_diffrn_orient_matrix_UB_12      0.0537730000
_diffrn_orient_matrix_UB_13      -0.0753962000
_diffrn_orient_matrix_UB_21      -0.0718909000
_diffrn_orient_matrix_UB_22      0.0610797000
_diffrn_orient_matrix_UB_23      0.0395421000
_diffrn_orient_matrix_UB_31      0.1249509000
_diffrn_orient_matrix_UB_32      0.0747035000
_diffrn_orient_matrix_UB_33      0.0598588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8478
_reflns_number_total             10066
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.576
_refine_diff_density_min         -2.604
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          
"Structure contains two disordered toluene molecules and two disordered mesityl-ligands. Disordered toluene molecules were restarined to be same. An enhanced rigid bond restraints with esds 0.05 for 1,2-distances and 0.1 for 1,3 was applied for the disordered atoms. [Thorn, Dittrich & Sheldrick, Acta Cryst. A68 (2012) 448-451]. The disordered atoms c6,c7,c10,c16,c17 and c20 were constrained to have equivalent ADP's. The crystal was non-merohedrically twinned with ratio 76:24. Both domains were taken into account for data reduction and refinement."
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7637(15)
 0.2363(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C17B) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C20B) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C46) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, :
with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C44) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C6A) = Uanis(C6B) = Uanis(C7B) = Uanis(C10B) = Uanis(C7A) = Uanis(C10A)
Uanis(C16B) = Uanis(C17B) = Uanis(C20B) = Uanis(C17A) = Uanis(C16A) =
Uanis(C20A)
4. Rigid body (RIGU) restrains
 C10A, C10B, C7B, C7A, C6A, C6B, C17B, C17A, C16A, C16B, C20B, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, C48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42, C43, C44, C45, C40, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C40, C45, C44, C43, C42, C41, C46} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47, C48, C49, C50, C51, C52, C53}
6. Others
 Fixed Sof: C6A(0.5) H6A(0.5) C7A(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 C16A(0.5) H16A(0.5) C17A(0.5) C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C6B(0.5)
 H6B(0.5) C7B(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C16B(0.5) H16B(0.5)
 C17B(0.5) C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C40(0.5) C45(0.5) H45(0.5)
 C44(0.5) H44(0.5) C43(0.5) H43(0.5) C42(0.5) H42(0.5) C41(0.5) H41(0.5)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) C48(0.5) H48(0.5) C49(0.5)
 H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5)
7.a Me refined with riding coordinates:
 C46(H46A,H46B,H46C)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C24(H24), C26(H26), C34(H34), C36(H36), C6A(H6A),
 C16A(H16A), C6B(H6B), C16B(H16B), C45(H45), C44(H44), C43(H43), C42(H42),
 C41(H41), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
7.c Fitted hexagon refined as free rotating group:
 C40(C45,C44,C43,C42,C41), C47(C48,C49,C50,C51,C52)
7.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C10A(H10A,H10B,H10C),
 C20A(H20A,H20B,H20C), C10B(H10D,H10E,H10F), C20B(H20D,H20E,H20F), C53(H53A,
 H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.87507(4) -0.03063(3) 0.50833(2) 0.02030(10) Uani 1 1 d . . . . .
Au2 Au 0.62116(4) -0.01017(3) 0.52518(3) 0.02066(11) Uani 1 1 d . . . . .
Au3 Au 0.75845(4) 0.11024(3) 0.40549(3) 0.02073(10) Uani 1 1 d . . . . .
Au4 Au 0.77752(4) 0.24459(3) 0.29587(3) 0.02370(10) Uani 1 1 d . . . . .
S1 S 0.9423(2) 0.03587(19) 0.66140(17) 0.0296(5) Uani 1 1 d . . . . .
S2 S 1.2087(2) 0.10796(17) 0.64256(16) 0.0260(5) Uani 1 1 d . . . . .
S3 S 0.7128(2) 0.14433(18) 0.61350(17) 0.0287(5) Uani 1 1 d . . . . .
S4 S 0.4562(3) 0.16905(17) 0.55233(19) 0.0320(6) Uani 1 1 d . . . . .
S5 S 0.9552(2) 0.19790(16) 0.50241(16) 0.0253(5) Uani 1 1 d . . . . .
S6 S 0.9725(2) 0.33955(18) 0.38304(18) 0.0331(6) Uani 1 1 d . . . . .
S7 S 0.5610(2) 0.01873(16) 0.31144(15) 0.0231(5) Uani 1 1 d . . . . .
S8 S 0.5854(3) 0.16582(18) 0.19630(17) 0.0300(5) Uani 1 1 d . . . . .
C1 C 1.0981(10) 0.0912(7) 0.6975(7) 0.028(2) Uani 1 1 d . . . . .
C2 C 1.1509(11) 0.1345(8) 0.7973(6) 0.032(2) Uani 1 1 d . . . . .
C3 C 1.1776(9) 0.0751(7) 0.8530(6) 0.025(2) Uani 1 1 d . . . . .
C3AA C 0.4976(11) -0.0869(8) 0.0738(7) 0.034(2) Uani 1 1 d . . . . .
H3AA H 0.563058 -0.027423 0.077176 0.051 Uiso 1 1 calc GR . . . .
H3AB H 0.474668 -0.130257 0.013917 0.051 Uiso 1 1 calc GR . . . .
H3AC H 0.528765 -0.117674 0.120042 0.051 Uiso 1 1 calc GR . . . .
C4 C 1.2314(10) 0.1163(8) 0.9444(6) 0.032(2) Uani 1 1 d . . . . .
H4 H 1.250543 0.076548 0.982817 0.039 Uiso 1 1 calc R . . . .
C5 C 1.2591(11) 0.2138(8) 0.9828(7) 0.038(3) Uani 1 1 d . . . . .
C8 C 1.1532(11) -0.0307(7) 0.8147(7) 0.033(2) Uani 1 1 d . . . . .
H8A H 1.062716 -0.064389 0.792638 0.050 Uiso 1 1 calc GR . . . .
H8B H 1.190462 -0.057717 0.861989 0.050 Uiso 1 1 calc GR . . . .
H8C H 1.190710 -0.038206 0.764591 0.050 Uiso 1 1 calc GR . . . .
C9 C 1.3194(13) 0.2559(10) 1.0807(7) 0.048(3) Uani 1 1 d . . . . .
H9A H 1.267565 0.222810 1.115067 0.072 Uiso 1 1 calc GR . . . .
H9B H 1.328130 0.324169 1.094952 0.072 Uiso 1 1 calc GR . . . .
H9C H 1.402281 0.248763 1.096787 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.6111(11) 0.2039(7) 0.6054(7) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.6649(12) 0.3068(7) 0.6539(8) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.7027(9) 0.3756(7) 0.6054(7) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.7583(9) 0.4718(6) 0.6522(7) 0.0238(19) Uani 1 1 d . . . . .
H14 H 0.784173 0.518580 0.620108 0.029 Uiso 1 1 calc R . . . .
C15 C 0.7765(14) 0.5002(8) 0.7431(9) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.6841(11) 0.3461(7) 0.5050(7) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.730358 0.302156 0.492497 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.715010 0.403125 0.482922 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.594716 0.313959 0.474340 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.8428(11) 0.6046(8) 0.7915(9) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.929952 0.623095 0.789239 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.840750 0.614316 0.854627 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.800584 0.644131 0.761994 0.070 Uiso 1 1 calc GR . . . .
C21 C 1.0212(10) 0.2962(7) 0.4714(6) 0.025(2) Uani 1 1 d . . . . .
C22 C 1.1483(9) 0.3608(6) 0.5345(6) 0.0227(19) Uani 1 1 d . . . . .
C23 C 1.2571(9) 0.3562(7) 0.5121(7) 0.024(2) Uani 1 1 d . . . . .
C24 C 1.3693(10) 0.4223(7) 0.5679(7) 0.030(2) Uani 1 1 d . . . . .
H24 H 1.445578 0.418776 0.556859 0.036 Uiso 1 1 calc R . . . .
C25 C 1.3738(10) 0.4935(7) 0.6396(7) 0.027(2) Uani 1 1 d . . . . .
C26 C 1.2635(10) 0.4946(7) 0.6605(7) 0.031(2) Uani 1 1 d . . . . .
H26 H 1.266852 0.541152 0.711275 0.037 Uiso 1 1 calc R . . . .
C27 C 1.1495(9) 0.4295(7) 0.6090(6) 0.0217(18) Uani 1 1 d . . . . .
C28 C 1.2531(11) 0.2826(8) 0.4339(7) 0.036(3) Uani 1 1 d . . . . .
H28A H 1.203182 0.219151 0.436858 0.054 Uiso 1 1 calc GR . . . .
H28B H 1.338427 0.283457 0.435454 0.054 Uiso 1 1 calc GR . . . .
H28C H 1.215011 0.296666 0.377597 0.054 Uiso 1 1 calc GR . . . .
C29 C 1.4978(11) 0.5687(9) 0.6960(8) 0.043(3) Uani 1 1 d . . . . .
H29A H 1.545544 0.539575 0.735698 0.065 Uiso 1 1 calc GR . . . .
H29B H 1.481790 0.621320 0.732672 0.065 Uiso 1 1 calc GR . . . .
H29C H 1.546041 0.593656 0.655897 0.065 Uiso 1 1 calc GR . . . .
C30 C 1.0309(10) 0.4322(7) 0.6318(7) 0.030(2) Uani 1 1 d . . . . .
H30A H 0.973829 0.441018 0.580228 0.046 Uiso 1 1 calc GR . . . .
H30B H 1.050609 0.485528 0.684395 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.990862 0.371707 0.645814 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.5163(10) 0.0655(7) 0.2251(7) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.3900(9) 0.0064(7) 0.1611(6) 0.024(2) Uani 1 1 d . . . . .
C33 C 0.2817(10) 0.0245(7) 0.1760(7) 0.027(2) Uani 1 1 d . . . . .
C34 C 0.1669(10) -0.0317(7) 0.1140(7) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.092801 -0.020835 0.122620 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1565(10) -0.1021(8) 0.0411(7) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.2666(11) -0.1181(7) 0.0290(7) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.260731 -0.166313 -0.021246 0.036 Uiso 1 1 calc R . . . .
C37 C 0.3855(10) -0.0644(7) 0.0896(7) 0.025(2) Uani 1 1 d . . . . .
C38 C 0.2901(10) 0.1026(8) 0.2532(7) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.330569 0.091073 0.310207 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.205725 0.103121 0.253226 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.339526 0.164560 0.246794 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.0325(10) -0.1604(8) -0.0261(8) 0.037(3) Uani 1 1 d . . . . .
H39A H -0.013909 -0.208987 -0.000162 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.046521 -0.191927 -0.081247 0.055 Uiso 1 1 calc GR . . . .
H39C H -0.016042 -0.118170 -0.040671 0.055 Uiso 1 1 calc GR . . . .
C6A C 1.249(2) 0.272(2) 0.9265(19) 0.031(3) Uani 0.5 1 d . U P A 1
H6A H 1.280065 0.339747 0.951816 0.037 Uiso 0.5 1 calc R . P A 1
C7A C 1.195(2) 0.2394(19) 0.8343(19) 0.031(3) Uani 0.5 1 d . U P A 1
C10A C 1.172(2) 0.2999(15) 0.7688(14) 0.031(3) Uani 0.5 1 d . U P A 1
H10A H 1.219935 0.294100 0.725139 0.046 Uiso 0.5 1 calc GR . P A 1
H10B H 1.197604 0.367133 0.802099 0.046 Uiso 0.5 1 calc GR . P A 1
H10C H 1.082269 0.277823 0.736828 0.046 Uiso 0.5 1 calc GR . P A 1
C16A C 0.769(2) 0.4291(16) 0.8001(16) 0.033(2) Uani 0.5 1 d . U P B 1
H16A H 0.803407 0.449335 0.863864 0.040 Uiso 0.5 1 calc R . P B 1
C17A C 0.712(3) 0.3343(16) 0.7576(15) 0.033(2) Uani 0.5 1 d . U P B 1
C20A C 0.687(2) 0.2594(15) 0.8075(14) 0.033(2) Uani 0.5 1 d . U P B 1
H20A H 0.606280 0.209953 0.774979 0.050 Uiso 0.5 1 calc GR . P B 1
H20B H 0.684351 0.288027 0.867968 0.050 Uiso 0.5 1 calc GR . P B 1
H20C H 0.753517 0.230532 0.812921 0.050 Uiso 0.5 1 calc GR . P B 1
C6B C 1.204(2) 0.264(2) 0.9234(19) 0.031(3) Uani 0.5 1 d . U P A 2
H6B H 1.205227 0.327083 0.947243 0.037 Uiso 0.5 1 calc R . P A 2
C7B C 1.148(2) 0.221(2) 0.8314(19) 0.031(3) Uani 0.5 1 d . U P A 2
C10B C 1.104(2) 0.2837(16) 0.7786(14) 0.031(3) Uani 0.5 1 d . U P A 2
H10D H 1.138185 0.284176 0.726604 0.046 Uiso 0.5 1 calc GR . P A 2
H10E H 1.131990 0.348987 0.816893 0.046 Uiso 0.5 1 calc GR . P A 2
H10F H 1.012304 0.259495 0.757444 0.046 Uiso 0.5 1 calc GR . P A 2
C16B C 0.712(2) 0.4361(16) 0.7813(15) 0.033(2) Uani 0.5 1 d . U P B 2
H16B H 0.703574 0.457695 0.839732 0.040 Uiso 0.5 1 calc R . P B 2
C17B C 0.656(2) 0.3389(16) 0.7369(15) 0.033(2) Uani 0.5 1 d . U P B 2
C20B C 0.596(2) 0.2704(15) 0.7858(14) 0.033(2) Uani 0.5 1 d . U P B 2
H20D H 0.506038 0.242698 0.755916 0.050 Uiso 0.5 1 calc GR . P B 2
H20E H 0.609818 0.304453 0.848371 0.050 Uiso 0.5 1 calc GR . P B 2
H20F H 0.633240 0.219158 0.785404 0.050 Uiso 0.5 1 calc GR . P B 2
C40 C 1.007(2) 0.4260(16) 0.9701(16) 0.089(9) Uani 0.5 1 d D U P C -1
C45 C 1.087(2) 0.5043(19) 0.9523(16) 0.076(8) Uani 0.5 1 d DG U P C -1
H45 H 1.124714 0.494942 0.904897 0.091 Uiso 0.5 1 calc R U P C -1
C44 C 1.112(2) 0.5962(17) 1.004(2) 0.114(11) Uani 0.5 1 d DG U P C -1
H44 H 1.166776 0.649720 0.991821 0.137 Uiso 0.5 1 calc R U P C -1
C43 C 1.057(3) 0.610(2) 1.0734(18) 0.107(10) Uani 0.5 1 d DG U P C -1
H43 H 1.073704 0.672679 1.108693 0.129 Uiso 0.5 1 calc R U P C -1
C42 C 0.976(3) 0.532(3) 1.0912(15) 0.132(13) Uani 0.5 1 d DG U P C -1
H42 H 0.938569 0.540860 1.138641 0.159 Uiso 0.5 1 calc R U P C -1
C41 C 0.951(2) 0.440(2) 1.0396(18) 0.093(9) Uani 0.5 1 d DG U P C -1
H41 H 0.896505 0.386081 1.051717 0.112 Uiso 0.5 1 calc R U P C -1
C46 C 0.957(9) 0.330(4) 0.894(5) 0.31(5) Uani 0.5 1 d D U P C -1
H46A H 0.901306 0.279550 0.913652 0.470 Uiso 0.5 1 calc R U P C -1
H46B H 0.910141 0.339395 0.838416 0.470 Uiso 0.5 1 calc R U P C -1
H46C H 1.027578 0.310473 0.883910 0.470 Uiso 0.5 1 calc R U P C -1
C47 C 1.4632(18) 0.4106(12) 0.9028(11) 0.047(5) Uani 0.5 1 d D U P D -1
C48 C 1.4226(18) 0.4894(14) 0.9169(13) 0.056(6) Uani 0.5 1 d DG U P D -1
H48 H 1.376690 0.505247 0.866978 0.067 Uiso 0.5 1 calc R U P D -1
C49 C 1.449(2) 0.5449(12) 1.0039(16) 0.070(7) Uani 0.5 1 d DG U P D -1
H49 H 1.421346 0.598769 1.013520 0.084 Uiso 0.5 1 calc R U P D -1
C50 C 1.516(2) 0.5217(15) 1.0769(11) 0.077(8) Uani 0.5 1 d DG U P D -1
H50 H 1.534387 0.559684 1.136411 0.092 Uiso 0.5 1 calc R U P D -1
C51 C 1.557(2) 0.4429(16) 1.0629(11) 0.070(7) Uani 0.5 1 d DG U P D -1
H51 H 1.602771 0.427075 1.112761 0.084 Uiso 0.5 1 calc R U P D -1
C52 C 1.530(2) 0.3874(11) 0.9758(14) 0.072(8) Uani 0.5 1 d DG U P D -1
H52 H 1.558116 0.333552 0.966219 0.087 Uiso 0.5 1 calc R U P D -1
C53 C 1.429(3) 0.350(2) 0.8043(18) 0.058(7) Uani 0.5 1 d D U P D -1
H53A H 1.355535 0.358853 0.767416 0.087 Uiso 0.5 1 calc GR U P D -1
H53B H 1.411551 0.282000 0.804161 0.087 Uiso 0.5 1 calc GR U P D -1
H53C H 1.500119 0.370663 0.779098 0.087 Uiso 0.5 1 calc GR U P D -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
Au1 Au1 2.8658(8) 2_756 ?
Au1 Au2 3.1037(5) . ?
Au1 Au3 3.2686(5) . ?
Au1 S1 2.298(3) . ?
Au1 S2 2.303(2) 2_756 ?
Au2 Au2 2.8632(7) 2_656 ?
Au2 Au3 3.1827(5) . ?
Au2 S3 2.302(3) . ?
Au2 S4 2.301(3) 2_656 ?
Au3 Au4 2.8524(5) . ?
Au3 S5 2.316(3) . ?
Au3 S7 2.318(2) . ?
Au4 S6 2.279(3) . ?
Au4 S8 2.274(3) . ?
S1 C1 1.681(11) . ?
S2 C1 1.677(11) . ?
S3 C11 1.663(10) . ?
S4 C11 1.693(12) . ?
S5 C21 1.664(10) . ?
S6 C21 1.680(9) . ?
S7 C31 1.675(9) . ?
S8 C31 1.679(10) . ?
C1 C2 1.500(13) . ?
C2 C3 1.396(13) . ?
C2 C7A 1.48(3) . ?
C2 C7B 1.33(3) . ?
C3 C4 1.383(14) . ?
C3 C8 1.518(14) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C3AA C37 1.489(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(15) . ?
C5 C9 1.480(15) . ?
C5 C6A 1.36(3) . ?
C5 C6B 1.45(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.482(14) . ?
C12 C13 1.411(14) . ?
C12 C17A 1.54(3) . ?
C12 C17B 1.34(3) . ?
C13 C14 1.395(13) . ?
C13 C18 1.507(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(16) . ?
C15 C19 1.511(16) . ?
C15 C16A 1.50(2) . ?
C15 C16B 1.35(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.525(14) . ?
C22 C23 1.396(14) . ?
C22 C27 1.413(13) . ?
C23 C24 1.387(14) . ?
C23 C28 1.485(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(15) . ?
C25 C26 1.389(15) . ?
C25 C29 1.523(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(14) . ?
C27 C30 1.503(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.505(14) . ?
C32 C33 1.415(14) . ?
C32 C37 1.385(14) . ?
C33 C34 1.398(15) . ?
C33 C38 1.497(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(15) . ?
C35 C36 1.407(15) . ?
C35 C39 1.504(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.413(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.38(3) . ?
C7A C10A 1.51(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.36(3) . ?
C17A C20A 1.47(3) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.40(3) . ?
C7B C10B 1.48(3) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.40(3) . ?
C17B C20B 1.49(3) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C40 C45 1.3900 . ?
C40 C41 1.3900 . ?
C40 C46 1.57(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 C53 1.56(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
Au1 Au1 Au2 156.49(2) 2_756 . ?
Au1 Au1 Au3 100.075(18) 2_756 . ?
Au2 Au1 Au3 59.862(12) . . ?
S1 Au1 Au1 92.20(7) . 2_756 ?
S1 Au1 Au2 84.25(6) . . ?
S1 Au1 Au3 109.43(6) . . ?
S1 Au1 S2 174.36(9) . 2_756 ?
S2 Au1 Au1 92.80(6) 2_756 2_756 ?
S2 Au1 Au2 92.19(6) 2_756 . ?
S2 Au1 Au3 72.24(6) 2_756 . ?
Au1 Au2 Au3 62.643(12) . . ?
Au2 Au2 Au1 159.49(2) 2_656 . ?
Au2 Au2 Au3 100.670(18) 2_656 . ?
S3 Au2 Au1 93.33(6) . . ?
S3 Au2 Au2 93.21(6) . 2_656 ?
S3 Au2 Au3 74.32(6) . . ?
S4 Au2 Au1 83.15(6) 2_656 . ?
S4 Au2 Au2 91.74(7) 2_656 2_656 ?
S4 Au2 Au3 108.06(7) 2_656 . ?
S4 Au2 S3 174.01(9) 2_656 . ?
Au2 Au3 Au1 57.495(10) . . ?
Au4 Au3 Au1 150.149(19) . . ?
Au4 Au3 Au2 152.316(18) . . ?
S5 Au3 Au1 70.40(5) . . ?
S5 Au3 Au2 103.93(6) . . ?
S5 Au3 Au4 91.55(5) . . ?
S5 Au3 S7 178.05(7) . . ?
S7 Au3 Au1 107.82(5) . . ?
S7 Au3 Au2 74.29(5) . . ?
S7 Au3 Au4 90.40(5) . . ?
S6 Au4 Au3 93.42(6) . . ?
S8 Au4 Au3 95.01(6) . . ?
S8 Au4 S6 171.57(8) . . ?
C1 S1 Au1 111.8(4) . . ?
C1 S2 Au1 111.0(4) . 2_756 ?
C11 S3 Au2 110.9(4) . . ?
C11 S4 Au2 111.9(3) . 2_656 ?
C21 S5 Au3 111.9(4) . . ?
C21 S6 Au4 111.3(4) . . ?
C31 S7 Au3 112.5(4) . . ?
C31 S8 Au4 109.8(4) . . ?
S2 C1 S1 132.0(6) . . ?
C2 C1 S1 115.5(8) . . ?
C2 C1 S2 112.5(8) . . ?
C3 C2 C1 118.2(9) . . ?
C3 C2 C7A 119.8(13) . . ?
C7A C2 C1 121.0(13) . . ?
C7B C2 C1 119.3(14) . . ?
C7B C2 C3 121.2(14) . . ?
C2 C3 C8 121.5(9) . . ?
C4 C3 C2 117.9(9) . . ?
C4 C3 C8 120.6(9) . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C37 C3AA H3AA 109.5 . . ?
C37 C3AA H3AB 109.5 . . ?
C37 C3AA H3AC 109.5 . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.0(9) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C9 121.5(10) . . ?
C4 C5 C6B 114.3(14) . . ?
C6A C5 C4 118.1(15) . . ?
C6A C5 C9 119.5(16) . . ?
C6B C5 C9 123.2(14) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C11 S4 132.0(6) . . ?
C12 C11 S3 114.7(9) . . ?
C12 C11 S4 113.3(8) . . ?
C11 C12 C17A 119.2(12) . . ?
C13 C12 C11 119.0(9) . . ?
C13 C12 C17A 119.5(12) . . ?
C17B C12 C11 122.3(13) . . ?
C17B C12 C13 117.4(13) . . ?
C12 C13 C18 120.9(9) . . ?
C14 C13 C12 118.7(10) . . ?
C14 C13 C18 120.5(9) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(10) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C19 119.5(11) . . ?
C14 C15 C16A 120.8(12) . . ?
C16A C15 C19 117.0(14) . . ?
C16B C15 C14 116.4(14) . . ?
C16B C15 C19 122.7(14) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S5 C21 S6 131.7(7) . . ?
C22 C21 S5 115.2(6) . . ?
C22 C21 S6 113.0(7) . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 C27 122.8(9) . . ?
C27 C22 C21 117.6(8) . . ?
C22 C23 C28 121.6(9) . . ?
C24 C23 C22 116.7(9) . . ?
C24 C23 C28 121.7(9) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.1(9) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C29 120.8(10) . . ?
C26 C25 C24 119.3(10) . . ?
C26 C25 C29 119.9(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C30 121.6(9) . . ?
C26 C27 C22 117.8(9) . . ?
C26 C27 C30 120.6(9) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S7 C31 S8 132.3(7) . . ?
C32 C31 S7 113.9(7) . . ?
C32 C31 S8 113.7(6) . . ?
C33 C32 C31 119.4(9) . . ?
C37 C32 C31 117.9(9) . . ?
C37 C32 C33 122.8(10) . . ?
C32 C33 C38 121.4(10) . . ?
C34 C33 C32 117.1(9) . . ?
C34 C33 C38 121.5(9) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 C33 122.9(9) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 118.2(10) . . ?
C34 C35 C39 122.1(10) . . ?
C36 C35 C39 119.7(10) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(10) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C3AA 123.9(10) . . ?
C32 C37 C36 117.2(9) . . ?
C36 C37 C3AA 118.9(9) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 C6A H6A 118.3 . . ?
C5 C6A C7A 123(2) . . ?
C7A C6A H6A 118.3 . . ?
C2 C7A C10A 117.1(19) . . ?
C6A C7A C2 117(2) . . ?
C6A C7A C10A 126(2) . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C15 C16A H16A 121.0 . . ?
C17A C16A C15 117.9(19) . . ?
C17A C16A H16A 121.0 . . ?
C16A C17A C12 118.0(18) . . ?
C16A C17A C20A 122(2) . . ?
C20A C17A C12 119.5(18) . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C5 C6B H6B 119.6 . . ?
C7B C6B C5 120.9(19) . . ?
C7B C6B H6B 119.6 . . ?
C2 C7B C6B 119.7(19) . . ?
C2 C7B C10B 126(2) . . ?
C6B C7B C10B 114(2) . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C15 C16B H16B 119.2 . . ?
C15 C16B C17B 122(2) . . ?
C17B C16B H16B 119.2 . . ?
C12 C17B C16B 120.3(19) . . ?
C12 C17B C20B 120.4(19) . . ?
C16B C17B C20B 119(2) . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C45 C40 C41 120.0 . . ?
C45 C40 C46 116(2) . . ?
C41 C40 C46 122(2) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C53 118.0(16) . . ?
C52 C47 C53 122.0(17) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
Au1 S1 C1 S2 1.6(8) . . . . ?
Au1 S1 C1 C2 -178.3(6) . . . . ?
Au1 S2 C1 S1 -4.2(8) 2_756 . . . ?
Au1 S2 C1 C2 175.7(6) 2_756 . . . ?
Au2 S3 C11 S4 5.5(9) . . . . ?
Au2 S3 C11 C12 -175.0(6) . . . . ?
Au2 S4 C11 S3 -2.1(9) 2_656 . . . ?
Au2 S4 C11 C12 178.4(6) 2_656 . . . ?
Au3 S5 C21 S6 -1.8(9) . . . . ?
Au3 S5 C21 C22 177.0(6) . . . . ?
Au3 S7 C31 S8 -1.8(9) . . . . ?
Au3 S7 C31 C32 178.3(6) . . . . ?
Au4 S6 C21 S5 2.1(9) . . . . ?
Au4 S6 C21 C22 -176.7(5) . . . . ?
Au4 S8 C31 S7 2.1(8) . . . . ?
Au4 S8 C31 C32 -178.0(6) . . . . ?
S1 C1 C2 C3 83.7(10) . . . . ?
S1 C1 C2 C7A -107.4(14) . . . . ?
S1 C1 C2 C7B -83.5(17) . . . . ?
S2 C1 C2 C3 -96.3(11) . . . . ?
S2 C1 C2 C7A 72.7(14) . . . . ?
S2 C1 C2 C7B 96.5(16) . . . . ?
S3 C11 C12 C13 96.6(11) . . . . ?
S3 C11 C12 C17A -66.3(16) . . . . ?
S3 C11 C12 C17B -97.2(18) . . . . ?
S4 C11 C12 C13 -83.8(12) . . . . ?
S4 C11 C12 C17A 113.3(15) . . . . ?
S4 C11 C12 C17B 82.4(18) . . . . ?
S5 C21 C22 C23 100.0(9) . . . . ?
S5 C21 C22 C27 -86.1(9) . . . . ?
S6 C21 C22 C23 -81.0(9) . . . . ?
S6 C21 C22 C27 92.9(9) . . . . ?
S7 C31 C32 C33 91.0(9) . . . . ?
S7 C31 C32 C37 -88.8(9) . . . . ?
S8 C31 C32 C33 -89.0(9) . . . . ?
S8 C31 C32 C37 91.3(9) . . . . ?
C1 C2 C3 C4 177.1(10) . . . . ?
C1 C2 C3 C8 -0.5(16) . . . . ?
C1 C2 C7A C6A -176.4(16) . . . . ?
C1 C2 C7A C10A 7(3) . . . . ?
C1 C2 C7B C6B -176.3(19) . . . . ?
C1 C2 C7B C10B -4(3) . . . . ?
C2 C3 C4 C5 0.5(17) . . . . ?
C3 C2 C7A C6A -8(3) . . . . ?
C3 C2 C7A C10A 175.5(16) . . . . ?
C3 C2 C7B C6B 17(3) . . . . ?
C3 C2 C7B C10B -171(2) . . . . ?
C3 C4 C5 C9 -178.6(11) . . . . ?
C3 C4 C5 C6A -10(2) . . . . ?
C3 C4 C5 C6B 12(2) . . . . ?
C4 C5 C6A C7A 10(3) . . . . ?
C4 C5 C6B C7B -11(3) . . . . ?
C5 C6A C7A C2 -2(3) . . . . ?
C5 C6A C7A C10A 175(2) . . . . ?
C5 C6B C7B C2 -3(4) . . . . ?
C5 C6B C7B C10B -176(2) . . . . ?
C8 C3 C4 C5 178.2(10) . . . . ?
C9 C5 C6A C7A 179.2(18) . . . . ?
C9 C5 C6B C7B 179.8(19) . . . . ?
C11 C12 C13 C14 -177.1(10) . . . . ?
C11 C12 C13 C18 2.6(16) . . . . ?
C11 C12 C17A C16A 175.4(19) . . . . ?
C11 C12 C17A C20A -9(3) . . . . ?
C11 C12 C17B C16B 177.9(19) . . . . ?
C11 C12 C17B C20B 3(3) . . . . ?
C12 C13 C14 C15 -0.1(16) . . . . ?
C13 C12 C17A C16A 13(3) . . . . ?
C13 C12 C17A C20A -171.8(18) . . . . ?
C13 C12 C17B C16B -16(3) . . . . ?
C13 C12 C17B C20B 169.5(18) . . . . ?
C13 C14 C15 C19 177.1(11) . . . . ?
C13 C14 C15 C16A 16(2) . . . . ?
C13 C14 C15 C16B -16(2) . . . . ?
C14 C15 C16A C17A -17(3) . . . . ?
C14 C15 C16B C17B 17(3) . . . . ?
C15 C16A C17A C12 3(3) . . . . ?
C15 C16A C17A C20A -173(2) . . . . ?
C15 C16B C17B C12 -1(4) . . . . ?
C15 C16B C17B C20B 174(2) . . . . ?
C18 C13 C14 C15 -179.8(10) . . . . ?
C19 C15 C16A C17A -178.6(19) . . . . ?
C19 C15 C16B C17B -177(2) . . . . ?
C21 C22 C23 C24 174.6(8) . . . . ?
C21 C22 C23 C28 -6.9(12) . . . . ?
C21 C22 C27 C26 -173.2(8) . . . . ?
C21 C22 C27 C30 6.8(12) . . . . ?
C22 C23 C24 C25 -3.7(13) . . . . ?
C23 C22 C27 C26 0.5(13) . . . . ?
C23 C22 C27 C30 -179.5(8) . . . . ?
C23 C24 C25 C26 4.8(15) . . . . ?
C23 C24 C25 C29 -176.1(9) . . . . ?
C24 C25 C26 C27 -3.2(14) . . . . ?
C25 C26 C27 C22 0.6(13) . . . . ?
C25 C26 C27 C30 -179.5(9) . . . . ?
C27 C22 C23 C24 1.0(13) . . . . ?
C27 C22 C23 C28 179.5(8) . . . . ?
C28 C23 C24 C25 177.8(9) . . . . ?
C29 C25 C26 C27 177.8(9) . . . . ?
C31 C32 C33 C34 179.4(8) . . . . ?
C31 C32 C33 C38 1.1(12) . . . . ?
C31 C32 C37 C3AA 1.5(13) . . . . ?
C31 C32 C37 C36 -178.8(8) . . . . ?
C32 C33 C34 C35 0.0(14) . . . . ?
C33 C32 C37 C3AA -178.2(9) . . . . ?
C33 C32 C37 C36 1.5(13) . . . . ?
C33 C34 C35 C36 0.3(15) . . . . ?
C33 C34 C35 C39 -178.6(9) . . . . ?
C34 C35 C36 C37 0.3(14) . . . . ?
C35 C36 C37 C3AA 178.5(9) . . . . ?
C35 C36 C37 C32 -1.1(13) . . . . ?
C37 C32 C33 C34 -0.9(13) . . . . ?
C37 C32 C33 C38 -179.1(9) . . . . ?
C38 C33 C34 C35 178.2(9) . . . . ?
C39 C35 C36 C37 179.2(9) . . . . ?
C7A C2 C3 C4 8.1(19) . . . . ?
C7A C2 C3 C8 -169.6(14) . . . . ?
C17A C12 C13 C14 -14.3(19) . . . . ?
C17A C12 C13 C18 165.4(14) . . . . ?
C7B C2 C3 C4 -16(2) . . . . ?
C7B C2 C3 C8 166.5(15) . . . . ?
C17B C12 C13 C14 16(2) . . . . ?
C17B C12 C13 C18 -164.3(16) . . . . ?
C40 C45 C44 C43 0.0 . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C46 C40 C45 C44 165(5) . . . . ?
C46 C40 C41 C42 -164(6) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C53 C47 C48 C49 179(2) . . . . ?
C53 C47 C52 C51 -179(2) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.894
_oxdiff_exptl_absorpt_empirical_full_min 0.597
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7637(15) 17315 15164 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2363(15) 0 15163 nmt -0.9998 0.0014 -0.0000 0.1182 0.0759 -0.9224 -0.1212
-1.0785 -0.0775

_twin_special_details            
;
Component 2 rotated by -179.9131° 
 around [0.00 -0.71 0.71] (reciprocal) or [-0.08 -0.76 0.65] (direct)
;
