# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_MM51
_database_code_depnum_ccdc_archive 'CCDC 1418631'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H70 Au N2, B F4, 3(C4 H8 O)'
_chemical_formula_sum            'C58 H94 Au B F4 N2 O3'
_chemical_formula_weight         1151.12
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4983(8)
_cell_length_b                   12.6057(9)
_cell_length_c                   18.1384(12)
_cell_angle_alpha                98.507(2)
_cell_angle_beta                 92.5170(19)
_cell_angle_gamma                95.0840(19)
_cell_volume                     2810.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.277
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.7358.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         1.137
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8908
_reflns_number_total             10333
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10333
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.214
_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)+(0.0392P)²+19.0966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1577
_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
2. Restrained distances
 C11S-C10S = C12S-C11S
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3B) = Uanis(Au1B) = Uanis(Au1) = Uanis(C3) = Uanis(C2) = Uanis(C2B)
Uanis(C1) = Uanis(C3) = Uanis(C3B) = Uanis(C1')
4. Rigid body (RIGU) restrains
 O3S, C9S, C10S, C11S, C12S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Au1B)=Sof(C2B)=Sof(C3B)=1-FVAR(1)
 Sof(Au1)=Sof(C2)=Sof(C3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C20'(H20'), C23(H23), C23'(H23')
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C6'(H6'A,H6'B), C10(H10C,H10D), C10'(H10A,H10B), C12(H12C,H12D),
 C12'(H12A,H12B), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,
 H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB),
 C9S(H9SA,H9SB), C10S(H10E,H10F), C11S(H11G,H11H), C12S(H12E,H12F)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C16'(H16'), C17(H17), C17'(H17'), C18(H18), C18'(H18')
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8'(H8'A,H8'B,H8'C), C9(H9A,H9B,H9C), C9'(H9'A,H9'B,H9'C),
 C11(H11D,H11E,H11F), C11'(H11A,H11B,H11C), C13(H13D,H13E,H13F), C13'(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C21'(H21D,H21E,H21F), C22(H22A,H22B,H22C),
 C22'(H22D,H22E,H22F), C24(H24D,H24E,H24F), C24'(H24A,H24B,H24C), C25(H25D,H25E,
 H25F), C25'(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.89814(4) 0.79767(4) 0.77312(3) 0.02182(12) Uani 0.5636(7) 1 d . . P A
1
Au1B Au 1.02773(5) 0.65920(5) 0.75067(3) 0.02182(12) Uani 0.4364(7) 1 d . . P A
2
N1 N 0.8350(4) 1.0205(4) 0.7819(3) 0.0211(11) Uani 1 1 d . . . . .
N1' N 1.2502(4) 0.5952(4) 0.7394(3) 0.0224(11) Uani 1 1 d . . . . .
C1 C 0.8100(5) 0.9208(5) 0.7920(3) 0.02182(12) Uani 1 1 d . . . . .
C1' C 1.1482(5) 0.5624(5) 0.7306(3) 0.02182(12) Uani 1 1 d . . . . .
C5 C 0.6943(5) 0.9172(5) 0.8233(4) 0.0243(14) Uani 1 1 d . . . . .
C5' C 1.1344(5) 0.4402(5) 0.6996(4) 0.0262(14) Uani 1 1 d . . . . .
C6 C 0.6526(5) 1.0309(6) 0.8143(4) 0.0301(16) Uani 1 1 d . . . . .
H6A H 0.5991 1.0233 0.7714 0.036 Uiso 1 1 calc R . . . .
H6B H 0.6190 1.0617 0.8600 0.036 Uiso 1 1 calc R . . . .
C6' C 1.2499(5) 0.4048(5) 0.7074(4) 0.0312(15) Uani 1 1 d . . . . .
H6'A H 1.2570 0.3657 0.7506 0.037 Uiso 1 1 calc R . . . .
H6'B H 1.2658 0.3567 0.6617 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7529(5) 1.1024(5) 0.8008(4) 0.0263(14) Uani 1 1 d . . . . .
C7' C 1.3280(5) 0.5088(5) 0.7190(4) 0.0297(15) Uani 1 1 d . . . . .
C8 C 0.7345(6) 1.1657(6) 0.7376(4) 0.0355(17) Uani 1 1 d . . . . .
H8A H 0.8027 1.2038 0.7274 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.6826 1.2179 0.7516 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.7062 1.1162 0.6928 0.053 Uiso 1 1 calc GR . . . .
C8' C 1.3826(5) 0.5294(6) 0.6481(4) 0.0349(16) Uani 1 1 d . . . . .
H8'A H 1.3279 0.5267 0.6073 0.052 Uiso 1 1 calc GR . . . .
H8'B H 1.4316 0.4740 0.6346 0.052 Uiso 1 1 calc GR . . . .
H8'C H 1.4235 0.6005 0.6568 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.7934(6) 1.1799(6) 0.8712(4) 0.0345(16) Uani 1 1 d . . . . .
H9A H 0.8031 1.1392 0.9127 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.7409 1.2321 0.8836 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.8624 1.2182 0.8626 0.052 Uiso 1 1 calc GR . . . .
C9' C 1.4120(6) 0.5123(6) 0.7828(4) 0.0396(18) Uani 1 1 d . . . . .
H9'A H 1.4571 0.5811 0.7892 0.059 Uiso 1 1 calc GR . . . .
H9'B H 1.4571 0.4529 0.7714 0.059 Uiso 1 1 calc GR . . . .
H9'C H 1.3760 0.5051 0.8290 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.7129(5) 0.9036(6) 0.9066(4) 0.0314(15) Uani 1 1 d . . . . .
H10C H 0.7471 0.8360 0.9087 0.038 Uiso 1 1 calc R . . . .
H10D H 0.7642 0.9639 0.9315 0.038 Uiso 1 1 calc R . . . .
C10' C 1.0518(6) 0.3820(5) 0.7453(4) 0.0337(16) Uani 1 1 d . . . . .
H10A H 0.9800 0.4061 0.7354 0.040 Uiso 1 1 calc R . . . .
H10B H 1.0475 0.3035 0.7274 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6117(6) 0.9001(7) 0.9508(4) 0.0425(19) Uani 1 1 d . . . . .
H11D H 0.5595 0.8415 0.9263 0.064 Uiso 1 1 calc GR . . . .
H11E H 0.5801 0.9688 0.9527 0.064 Uiso 1 1 calc GR . . . .
H11F H 0.6304 0.8879 1.0017 0.064 Uiso 1 1 calc GR . . . .
C11' C 1.0780(6) 0.4015(6) 0.8288(4) 0.0401(18) Uani 1 1 d . . . . .
H11A H 1.1458 0.3717 0.8398 0.060 Uiso 1 1 calc GR . . . .
H11B H 1.0200 0.3663 0.8539 0.060 Uiso 1 1 calc GR . . . .
H11C H 1.0852 0.4792 0.8469 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.6218(5) 0.8201(6) 0.7801(4) 0.0314(15) Uani 1 1 d . . . . .
H12C H 0.6498 0.7529 0.7916 0.038 Uiso 1 1 calc R . . . .
H12D H 0.5485 0.8219 0.7986 0.038 Uiso 1 1 calc R . . . .
C12' C 1.0928(6) 0.4337(5) 0.6175(4) 0.0323(16) Uani 1 1 d . . . . .
H12A H 1.0271 0.4719 0.6163 0.039 Uiso 1 1 calc R . . . .
H12B H 1.1478 0.4720 0.5908 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6137(6) 0.8157(6) 0.6961(4) 0.0360(17) Uani 1 1 d . . . . .
H13D H 0.5650 0.7529 0.6736 0.054 Uiso 1 1 calc GR . . . .
H13E H 0.6852 0.8097 0.6766 0.054 Uiso 1 1 calc GR . . . .
H13F H 0.5857 0.8815 0.6839 0.054 Uiso 1 1 calc GR . . . .
C13' C 1.0669(7) 0.3191(6) 0.5756(4) 0.0429(19) Uani 1 1 d . . . . .
H13A H 1.0457 0.3220 0.5233 0.064 Uiso 1 1 calc GR . . . .
H13B H 1.0076 0.2824 0.5987 0.064 Uiso 1 1 calc GR . . . .
H13C H 1.1306 0.2794 0.5780 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.9406(5) 1.0491(5) 0.7560(3) 0.0197(12) Uani 1 1 d . . . . .
C14' C 1.2859(5) 0.7080(5) 0.7643(3) 0.0219(13) Uani 1 1 d . . . . .
C15 C 1.0297(5) 1.0777(5) 0.8087(3) 0.0220(13) Uani 1 1 d . . . . .
C15' C 1.3030(5) 0.7438(6) 0.8415(4) 0.0268(14) Uani 1 1 d . . . . .
C16 C 1.1283(5) 1.1076(5) 0.7812(4) 0.0254(14) Uani 1 1 d . . . . .
H16 H 1.1888 1.1297 0.8154 0.030 Uiso 1 1 calc R . . . .
C16' C 1.3381(5) 0.8517(6) 0.8637(4) 0.0337(17) Uani 1 1 d . . . . .
H16' H 1.3509 0.8782 0.9154 0.040 Uiso 1 1 calc R . . . .
C17 C 1.1409(5) 1.1064(5) 0.7071(4) 0.0272(14) Uani 1 1 d . . . . .
H17 H 1.2091 1.1285 0.6902 0.033 Uiso 1 1 calc R . . . .
C17' C 1.3549(5) 0.9213(6) 0.8129(4) 0.0341(17) Uani 1 1 d . . . . .
H17' H 1.3823 0.9940 0.8296 0.041 Uiso 1 1 calc R . . . .
C18 C 1.0536(5) 1.0726(5) 0.6557(4) 0.0247(14) Uani 1 1 d . . . . .
H18 H 1.0636 1.0693 0.6038 0.030 Uiso 1 1 calc R . . . .
C18' C 1.3318(5) 0.8855(5) 0.7372(4) 0.0281(15) Uani 1 1 d . . . . .
H18' H 1.3409 0.9350 0.7027 0.034 Uiso 1 1 calc R . . . .
C19 C 0.9522(5) 1.0437(5) 0.6792(3) 0.0213(13) Uani 1 1 d . . . . .
C19' C 1.2956(5) 0.7782(5) 0.7110(4) 0.0235(13) Uani 1 1 d . . . . .
C20 C 1.0247(5) 1.0671(5) 0.8910(3) 0.0256(14) Uani 1 1 d . . . . .
H20 H 0.9480 1.0475 0.9011 0.031 Uiso 1 1 calc R . . . .
C20' C 1.2765(5) 0.6722(6) 0.9006(4) 0.0324(16) Uani 1 1 d . . . . .
H20' H 1.2634 0.5959 0.8750 0.039 Uiso 1 1 calc R . . . .
C21 C 1.0902(6) 0.9769(5) 0.9086(4) 0.0316(15) Uani 1 1 d . . . . .
H21A H 1.0645 0.9100 0.8755 0.047 Uiso 1 1 calc GR . . . .
H21B H 1.0821 0.9666 0.9607 0.047 Uiso 1 1 calc GR . . . .
H21C H 1.1663 0.9959 0.9010 0.047 Uiso 1 1 calc GR . . . .
C21' C 1.1726(6) 0.7036(7) 0.9367(4) 0.0388(18) Uani 1 1 d . . . . .
H21D H 1.1822 0.7795 0.9595 0.058 Uiso 1 1 calc GR . . . .
H21E H 1.1560 0.6585 0.9751 0.058 Uiso 1 1 calc GR . . . .
H21F H 1.1132 0.6927 0.8984 0.058 Uiso 1 1 calc GR . . . .
C22 C 1.0652(6) 1.1717(5) 0.9435(4) 0.0319(15) Uani 1 1 d . . . . .
H22A H 1.1387 1.1953 0.9320 0.048 Uiso 1 1 calc GR . . . .
H22B H 1.0649 1.1586 0.9954 0.048 Uiso 1 1 calc GR . . . .
H22C H 1.0180 1.2279 0.9365 0.048 Uiso 1 1 calc GR . . . .
C22' C 1.3691(7) 0.6785(8) 0.9601(4) 0.048(2) Uani 1 1 d . . . . .
H22D H 1.4351 0.6609 0.9357 0.073 Uiso 1 1 calc GR . . . .
H22E H 1.3512 0.6269 0.9942 0.073 Uiso 1 1 calc GR . . . .
H22F H 1.3800 0.7515 0.9882 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.8615(5) 0.9980(5) 0.6208(3) 0.0251(14) Uani 1 1 d . . . . .
H23 H 0.7935 0.9893 0.6473 0.030 Uiso 1 1 calc R . . . .
C23' C 1.2586(5) 0.7469(6) 0.6295(4) 0.0298(15) Uani 1 1 d . . . . .
H23' H 1.2393 0.6672 0.6198 0.036 Uiso 1 1 calc R . . . .
C24 C 0.8835(6) 0.8865(5) 0.5811(4) 0.0319(15) Uani 1 1 d . . . . .
H24D H 0.9520 0.8923 0.5570 0.048 Uiso 1 1 calc GR . . . .
H24E H 0.8253 0.8592 0.5433 0.048 Uiso 1 1 calc GR . . . .
H24F H 0.8873 0.8369 0.6177 0.048 Uiso 1 1 calc GR . . . .
C24' C 1.1572(6) 0.8022(6) 0.6124(4) 0.0348(16) Uani 1 1 d . . . . .
H24A H 1.1029 0.7873 0.6478 0.052 Uiso 1 1 calc GR . . . .
H24B H 1.1284 0.7744 0.5614 0.052 Uiso 1 1 calc GR . . . .
H24C H 1.1759 0.8802 0.6171 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.8443(6) 1.0736(6) 0.5631(4) 0.0340(16) Uani 1 1 d . . . . .
H25D H 0.8302 1.1445 0.5889 0.051 Uiso 1 1 calc GR . . . .
H25E H 0.7827 1.0435 0.5288 0.051 Uiso 1 1 calc GR . . . .
H25F H 0.9089 1.0810 0.5349 0.051 Uiso 1 1 calc GR . . . .
C25' C 1.3443(6) 0.7744(7) 0.5765(4) 0.0388(17) Uani 1 1 d . . . . .
H25A H 1.3632 0.8526 0.5842 0.058 Uiso 1 1 calc GR . . . .
H25B H 1.3166 0.7503 0.5249 0.058 Uiso 1 1 calc GR . . . .
H25C H 1.4085 0.7382 0.5865 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.9929(11) 0.6791(11) 0.7512(8) 0.02182(12) Uani 0.5636(7) 1 d . . P A 1
C3 C 1.0694(11) 0.6281(10) 0.7436(7) 0.02182(12) Uani 0.5636(7) 1 d . . P A 1
C2B C 0.9126(17) 0.7681(17) 0.7702(13) 0.02182(12) Uani 0.4364(7) 1 d . . P A 2
C3B C 0.8671(13) 0.8413(14) 0.7834(9) 0.02182(12) Uani 0.4364(7) 1 d . . P A 2
F1 F 0.5338(5) 0.8302(4) 0.1110(3) 0.0657(15) Uani 1 1 d . . . . .
F2 F 0.6447(6) 0.7103(7) 0.1434(5) 0.120(3) Uani 1 1 d . . . . .
F3 F 0.4693(4) 0.7056(4) 0.1748(4) 0.0682(16) Uani 1 1 d . . . . .
F4 F 0.5923(6) 0.8368(7) 0.2335(4) 0.115(3) Uani 1 1 d . . . . .
B1 B 0.5574(10) 0.7661(10) 0.1627(7) 0.062(3) Uani 1 1 d . . . . .
O1S O 0.5165(10) 0.7090(9) 0.4343(6) 0.134(4) Uani 1 1 d . . . . .
C1S C 0.4727(13) 0.7656(13) 0.3802(9) 0.120(6) Uani 1 1 d . . . . .
H1SA H 0.3933 0.7515 0.3774 0.143 Uiso 1 1 calc R . . . .
H1SB H 0.4982 0.7379 0.3307 0.143 Uiso 1 1 calc R . . . .
C2S C 0.5026(11) 0.8843(12) 0.3969(9) 0.115(5) Uani 1 1 d . . . . .
H2SA H 0.4566 0.9208 0.4338 0.139 Uiso 1 1 calc R . . . .
H2SB H 0.5023 0.9190 0.3514 0.139 Uiso 1 1 calc R . . . .
C3S C 0.6179(12) 0.8782(17) 0.4299(11) 0.168(10) Uani 1 1 d . . . . .
H3SA H 0.6692 0.8668 0.3900 0.202 Uiso 1 1 calc R . . . .
H3SB H 0.6435 0.9444 0.4649 0.202 Uiso 1 1 calc R . . . .
C4S C 0.6035(12) 0.7811(16) 0.4704(9) 0.124(6) Uani 1 1 d . . . . .
H4SA H 0.6703 0.7443 0.4697 0.149 Uiso 1 1 calc R . . . .
H4SB H 0.5883 0.8047 0.5231 0.149 Uiso 1 1 calc R . . . .
O2S O 0.7375(6) 0.5454(11) 0.5260(5) 0.132(4) Uani 1 1 d . . . . .
C5S C 0.8208(10) 0.5165(19) 0.5681(7) 0.155(9) Uani 1 1 d . . . . .
H5SA H 0.8702 0.5815 0.5872 0.186 Uiso 1 1 calc R . . . .
H5SB H 0.8616 0.4659 0.5360 0.186 Uiso 1 1 calc R . . . .
C6S C 0.7842(8) 0.4656(13) 0.6312(7) 0.097(4) Uani 1 1 d . . . . .
H6SA H 0.8366 0.4814 0.6749 0.116 Uiso 1 1 calc R . . . .
H6SB H 0.7671 0.3868 0.6176 0.116 Uiso 1 1 calc R . . . .
C7S C 0.6855(10) 0.5232(13) 0.6436(6) 0.095(4) Uani 1 1 d . . . . .
H7SA H 0.7032 0.5966 0.6718 0.114 Uiso 1 1 calc R . . . .
H7SB H 0.6325 0.4827 0.6706 0.114 Uiso 1 1 calc R . . . .
C8S C 0.6433(10) 0.5269(12) 0.5627(6) 0.090(4) Uani 1 1 d . . . . .
H8SA H 0.6025 0.4578 0.5405 0.108 Uiso 1 1 calc R . . . .
H8SB H 0.5966 0.5860 0.5609 0.108 Uiso 1 1 calc R . . . .
O3S O 0.6590(10) 0.5647(12) 0.9027(8) 0.176(5) Uani 1 1 d . U . . .
C9S C 0.7364(12) 0.5961(11) 0.9676(9) 0.110(4) Uani 1 1 d . U . . .
H9SA H 0.7400 0.6748 0.9844 0.132 Uiso 1 1 calc R . . . .
H9SB H 0.7134 0.5588 1.0095 0.132 Uiso 1 1 calc R . . . .
C10S C 0.8404(13) 0.5661(12) 0.9455(9) 0.128(5) Uani 1 1 d D U . . .
H10E H 0.8840 0.6279 0.9304 0.153 Uiso 1 1 calc R . . . .
H10F H 0.8801 0.5405 0.9869 0.153 Uiso 1 1 calc R . . . .
C11S C 0.8172(13) 0.4822(13) 0.8843(10) 0.145(6) Uani 1 1 d D U . . .
H11G H 0.8084 0.4114 0.9019 0.174 Uiso 1 1 calc R . . . .
H11H H 0.8763 0.4816 0.8496 0.174 Uiso 1 1 calc R . . . .
C12S C 0.7195(16) 0.5034(19) 0.8479(12) 0.194(8) Uani 1 1 d D U . . .
H12E H 0.6771 0.4348 0.8266 0.233 Uiso 1 1 calc R . . . .
H12F H 0.7356 0.5448 0.8068 0.233 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 C1 1.980(6) . ?
Au1 C2 1.993(15) . ?
Au1B C1' 2.033(6) . ?
Au1B C2B 2.08(2) . ?
N1 C1 1.310(8) . ?
N1 C7 1.533(7) . ?
N1 C14 1.454(8) . ?
N1' C1' 1.300(8) . ?
N1' C7' 1.539(8) . ?
N1' C14' 1.451(8) . ?
C1 C5 1.576(8) . ?
C1 C3B 1.28(2) . ?
C1' C5' 1.551(8) . ?
C1' C3 1.349(16) . ?
C5 C6 1.596(10) . ?
C5 C10 1.555(9) . ?
C5 C12 1.546(9) . ?
C5' C6' 1.555(9) . ?
C5' C10' 1.553(9) . ?
C5' C12' 1.543(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(9) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.546(9) . ?
C7 C8 1.511(9) . ?
C7 C9 1.526(9) . ?
C7' C8' 1.527(10) . ?
C7' C9' 1.522(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.528(9) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.515(10) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.514(10) . ?
C12' H12A 0.9900 . ?
C12' H12B 0.9900 . ?
C12' C13' 1.530(9) . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C14 C15 1.421(9) . ?
C14 C19 1.399(8) . ?
C14' C15' 1.407(9) . ?
C14' C19' 1.406(9) . ?
C15 C16 1.392(9) . ?
C15 C20 1.522(9) . ?
C15' C16' 1.386(10) . ?
C15' C20' 1.528(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(9) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.372(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(9) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.390(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(9) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.395(9) . ?
C19 C23 1.529(9) . ?
C19' C23' 1.513(9) . ?
C20 H20 1.0000 . ?
C20 C21 1.522(9) . ?
C20 C22 1.539(9) . ?
C20' H20' 1.0000 . ?
C20' C21' 1.537(10) . ?
C20' C22' 1.535(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.534(9) . ?
C23 C25 1.536(9) . ?
C23' H23' 1.0000 . ?
C23' C24' 1.541(9) . ?
C23' C25' 1.521(10) . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C25' H25A 0.9800 . ?
C25' H25B 0.9800 . ?
C25' H25C 0.9800 . ?
C2 C3 1.20(2) . ?
C2B C3B 1.13(3) . ?
F1 B1 1.365(12) . ?
F2 B1 1.381(13) . ?
F3 B1 1.328(13) . ?
F4 B1 1.476(15) . ?
O1S C1S 1.414(15) . ?
O1S C4S 1.423(17) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.493(19) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.549(18) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.52(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.371(13) . ?
O2S C8S 1.396(14) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.463(17) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.495(15) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.547(15) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C9S 1.475(17) . ?
O3S C12S 1.45(2) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.443(19) . ?
C10S H10E 0.9900 . ?
C10S H10F 0.9900 . ?
C10S C11S 1.416(14) . ?
C11S H11G 0.9900 . ?
C11S H11H 0.9900 . ?
C11S C12S 1.428(16) . ?
C12S H12E 0.9900 . ?
C12S H12F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C2 176.7(4) . . ?
C1' Au1B C2B 175.7(6) . . ?
C1 N1 C7 118.3(5) . . ?
C1 N1 C14 118.5(5) . . ?
C14 N1 C7 123.2(5) . . ?
C1' N1' C7' 116.1(5) . . ?
C1' N1' C14' 120.7(5) . . ?
C14' N1' C7' 123.2(5) . . ?
N1 C1 Au1 127.8(4) . . ?
N1 C1 C5 106.2(5) . . ?
C5 C1 Au1 126.0(4) . . ?
C3B C1 N1 128.9(9) . . ?
C3B C1 C5 124.7(9) . . ?
N1' C1' Au1B 124.6(4) . . ?
N1' C1' C5' 109.2(5) . . ?
N1' C1' C3 123.7(7) . . ?
C5' C1' Au1B 126.2(4) . . ?
C3 C1' C5' 127.0(7) . . ?
C1 C5 C6 105.2(5) . . ?
C10 C5 C1 104.7(5) . . ?
C10 C5 C6 112.3(5) . . ?
C12 C5 C1 109.9(5) . . ?
C12 C5 C6 113.5(5) . . ?
C12 C5 C10 110.8(5) . . ?
C1' C5' C6' 103.9(5) . . ?
C1' C5' C10' 109.4(5) . . ?
C10' C5' C6' 113.7(6) . . ?
C12' C5' C1' 104.8(5) . . ?
C12' C5' C6' 112.8(6) . . ?
C12' C5' C10' 111.5(6) . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C7 C6 C5 105.2(5) . . ?
C7 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C5' C6' H6'A 110.4 . . ?
C5' C6' H6'B 110.4 . . ?
H6'A C6' H6'B 108.6 . . ?
C7' C6' C5' 106.7(5) . . ?
C7' C6' H6'A 110.4 . . ?
C7' C6' H6'B 110.4 . . ?
C6 C7 N1 102.6(5) . . ?
C8 C7 N1 111.4(5) . . ?
C8 C7 C6 112.4(6) . . ?
C8 C7 C9 109.4(6) . . ?
C9 C7 N1 109.3(5) . . ?
C9 C7 C6 111.5(6) . . ?
N1' C7' C6' 101.2(5) . . ?
C8' C7' N1' 109.2(5) . . ?
C8' C7' C6' 113.0(6) . . ?
C9' C7' N1' 110.0(5) . . ?
C9' C7' C6' 112.9(6) . . ?
C9' C7' C8' 110.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7' C9' H9'A 109.5 . . ?
C7' C9' H9'B 109.5 . . ?
C7' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C5 C10 H10C 108.5 . . ?
C5 C10 H10D 108.5 . . ?
H10C C10 H10D 107.5 . . ?
C11 C10 C5 115.1(6) . . ?
C11 C10 H10C 108.5 . . ?
C11 C10 H10D 108.5 . . ?
C5' C10' H10A 108.7 . . ?
C5' C10' H10B 108.7 . . ?
H10A C10' H10B 107.6 . . ?
C11' C10' C5' 114.4(6) . . ?
C11' C10' H10A 108.7 . . ?
C11' C10' H10B 108.7 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
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 . . ?
C5 C12 H12C 108.5 . . ?
C5 C12 H12D 108.5 . . ?
H12C C12 H12D 107.5 . . ?
C13 C12 C5 115.1(6) . . ?
C13 C12 H12C 108.5 . . ?
C13 C12 H12D 108.5 . . ?
C5' C12' H12A 108.6 . . ?
C5' C12' H12B 108.6 . . ?
H12A C12' H12B 107.6 . . ?
C13' C12' C5' 114.7(6) . . ?
C13' C12' H12A 108.6 . . ?
C13' C12' H12B 108.6 . . ?
C12 C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
C12 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
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 . . ?
C15 C14 N1 119.4(5) . . ?
C19 C14 N1 118.7(5) . . ?
C19 C14 C15 121.8(6) . . ?
C15' C14' N1' 118.3(6) . . ?
C19' C14' N1' 118.9(5) . . ?
C19' C14' C15' 122.7(6) . . ?
C14 C15 C20 123.5(5) . . ?
C16 C15 C14 117.1(6) . . ?
C16 C15 C20 119.1(6) . . ?
C14' C15' C20' 123.2(6) . . ?
C16' C15' C14' 117.0(6) . . ?
C16' C15' C20' 119.5(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(6) . . ?
C17 C16 H16 118.9 . . ?
C15' C16' H16' 119.1 . . ?
C17' C16' C15' 121.8(7) . . ?
C17' C16' H16' 119.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C16' C17' H17' 119.9 . . ?
C16' C17' C18' 120.1(6) . . ?
C18' C17' H17' 119.9 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.5 . . ?
C17' C18' H18' 119.5 . . ?
C17' C18' C19' 121.1(6) . . ?
C19' C18' H18' 119.5 . . ?
C14 C19 C23 122.9(5) . . ?
C18 C19 C14 117.8(6) . . ?
C18 C19 C23 119.1(6) . . ?
C14' C19' C23' 124.1(6) . . ?
C18' C19' C14' 117.0(6) . . ?
C18' C19' C23' 118.6(6) . . ?
C15 C20 H20 108.2 . . ?
C15 C20 C21 109.8(5) . . ?
C15 C20 C22 113.2(5) . . ?
C21 C20 H20 108.2 . . ?
C21 C20 C22 109.2(5) . . ?
C22 C20 H20 108.2 . . ?
C15' C20' H20' 108.1 . . ?
C15' C20' C21' 109.3(6) . . ?
C15' C20' C22' 112.3(6) . . ?
C21' C20' H20' 108.1 . . ?
C22' C20' H20' 108.1 . . ?
C22' C20' C21' 110.9(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C19 C23 H23 107.9 . . ?
C19 C23 C24 110.7(5) . . ?
C19 C23 C25 112.2(5) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C25 110.0(5) . . ?
C25 C23 H23 107.9 . . ?
C19' C23' H23' 108.1 . . ?
C19' C23' C24' 110.0(6) . . ?
C19' C23' C25' 113.3(6) . . ?
C24' C23' H23' 108.1 . . ?
C25' C23' H23' 108.1 . . ?
C25' C23' C24' 109.2(6) . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23' C24' H24A 109.5 . . ?
C23' C24' H24B 109.5 . . ?
C23' C24' H24C 109.5 . . ?
H24A C24' H24B 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
C23 C25 H25D 109.5 . . ?
C23 C25 H25E 109.5 . . ?
C23 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C23' C25' H25A 109.5 . . ?
C23' C25' H25B 109.5 . . ?
C23' C25' H25C 109.5 . . ?
H25A C25' H25B 109.5 . . ?
H25A C25' H25C 109.5 . . ?
H25B C25' H25C 109.5 . . ?
C3 C2 Au1 163.8(12) . . ?
C2 C3 C1' 173.9(13) . . ?
C3B C2B Au1B 167(2) . . ?
C2B C3B C1 174(2) . . ?
F1 B1 F2 110.9(9) . . ?
F1 B1 F4 107.9(9) . . ?
F2 B1 F4 105.2(10) . . ?
F3 B1 F1 109.8(9) . . ?
F3 B1 F2 115.1(9) . . ?
F3 B1 F4 107.5(9) . . ?
C1S O1S C4S 104.1(13) . . ?
O1S C1S H1SA 109.0 . . ?
O1S C1S H1SB 109.0 . . ?
O1S C1S C2S 112.9(13) . . ?
H1SA C1S H1SB 107.8 . . ?
C2S C1S H1SA 109.0 . . ?
C2S C1S H1SB 109.0 . . ?
C1S C2S H2SA 112.5 . . ?
C1S C2S H2SB 112.5 . . ?
C1S C2S C3S 96.4(14) . . ?
H2SA C2S H2SB 110.0 . . ?
C3S C2S H2SA 112.5 . . ?
C3S C2S H2SB 112.5 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S C2S 102.4(12) . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
O1S C4S C3S 109.0(13) . . ?
O1S C4S H4SA 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
C3S C4S H4SA 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
C5S O2S C8S 107.5(10) . . ?
O2S C5S H5SA 109.1 . . ?
O2S C5S H5SB 109.1 . . ?
O2S C5S C6S 112.7(11) . . ?
H5SA C5S H5SB 107.8 . . ?
C6S C5S H5SA 109.1 . . ?
C6S C5S H5SB 109.1 . . ?
C5S C6S H6SA 112.3 . . ?
C5S C6S H6SB 112.3 . . ?
C5S C6S C7S 97.4(11) . . ?
H6SA C6S H6SB 109.9 . . ?
C7S C6S H6SA 112.3 . . ?
C7S C6S H6SB 112.3 . . ?
C6S C7S H7SA 111.4 . . ?
C6S C7S H7SB 111.4 . . ?
C6S C7S C8S 101.8(9) . . ?
H7SA C7S H7SB 109.3 . . ?
C8S C7S H7SA 111.4 . . ?
C8S C7S H7SB 111.4 . . ?
O2S C8S C7S 103.1(9) . . ?
O2S C8S H8SA 111.2 . . ?
O2S C8S H8SB 111.2 . . ?
C7S C8S H8SA 111.2 . . ?
C7S C8S H8SB 111.2 . . ?
H8SA C8S H8SB 109.1 . . ?
C12S O3S C9S 103.8(13) . . ?
O3S C9S H9SA 110.1 . . ?
O3S C9S H9SB 110.1 . . ?
H9SA C9S H9SB 108.4 . . ?
C10S C9S O3S 108.1(13) . . ?
C10S C9S H9SA 110.1 . . ?
C10S C9S H9SB 110.1 . . ?
C9S C10S H10E 110.8 . . ?
C9S C10S H10F 110.8 . . ?
H10E C10S H10F 108.9 . . ?
C11S C10S C9S 104.5(13) . . ?
C11S C10S H10E 110.8 . . ?
C11S C10S H10F 110.8 . . ?
C10S C11S H11G 110.5 . . ?
C10S C11S H11H 110.5 . . ?
C10S C11S C12S 106.4(16) . . ?
H11G C11S H11H 108.6 . . ?
C12S C11S H11G 110.5 . . ?
C12S C11S H11H 110.5 . . ?
O3S C12S H12E 110.1 . . ?
O3S C12S H12F 110.1 . . ?
C11S C12S O3S 108.1(16) . . ?
C11S C12S H12E 110.1 . . ?
C11S C12S H12F 110.1 . . ?
H12E C12S H12F 108.4 . . ?

_shelx_SHELXL_version_number     2014/7
_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_MM57
_database_code_depnum_ccdc_archive 'CCDC 1418632'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H70 Au N2, 3.5(C4 H8 O)'
_chemical_formula_sum            'C60 H98 Au N2 O3.50'
_chemical_formula_weight         1100.36
_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'
Au Au -2.0133 8.8022 '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           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                   20.0066(6)
_cell_length_b                   16.2975(5)
_cell_length_c                   20.6068(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.0230(14)
_cell_angle_gamma                90
_cell_volume                     5875.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.119
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    2.547
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.4123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0973 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.8413.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.374
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II TXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4675
_reflns_number_total             5391
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.154
_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)+(0.0422P)²+29.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1209
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(Au1) = Uanis(C2)
3. Others
 Fixed Sof: Au1(0.5) C2(0.5) C1(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C20(H20A,H20B,
 H20C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.56861(3) 0.29239(2) 0.26233(2) 0.02358(12) Uani 0.5 1 d . . P A 1
N1 N 0.2955(2) 0.3759(2) 0.2267(2) 0.0279(8) Uani 1 1 d . . . . .
C1 C 0.4626(6) 0.2885(7) 0.2418(6) 0.02358(12) Uani 0.5 1 d . . P . .
C2 C 0.3930(7) 0.2951(6) 0.2296(5) 0.02358(12) Uani 0.5 1 d . . P A .
C3 C 0.3228(3) 0.3082(3) 0.2145(2) 0.0260(10) Uani 1 1 d . . . . .
C4 C 0.2579(3) 0.2445(3) 0.1778(3) 0.0343(11) Uani 1 1 d . . . . .
C5 C 0.1897(3) 0.2837(3) 0.1824(3) 0.0444(13) Uani 1 1 d . . . . .
H5A H 0.1828 0.2574 0.2220 0.053 Uiso 1 1 calc R . . . .
H5B H 0.1419 0.2773 0.1347 0.053 Uiso 1 1 calc R . . . .
C6 C 0.2095(3) 0.3758(3) 0.2000(3) 0.0385(12) Uani 1 1 d . . . . .
C7 C 0.1939(3) 0.4081(3) 0.2612(3) 0.0507(15) Uani 1 1 d . . . . .
H7A H 0.2211 0.3741 0.3056 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.1389 0.4061 0.2441 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.2118 0.4650 0.2729 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.1682(3) 0.4298(3) 0.1320(3) 0.0451(13) Uani 1 1 d . . . . .
H8A H 0.1860 0.4865 0.1448 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.1130 0.4274 0.1141 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.1789 0.4103 0.0929 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.2834(3) 0.1619(3) 0.2199(3) 0.0462(14) Uani 1 1 d . . . . .
H9A H 0.2395 0.1237 0.1991 0.055 Uiso 1 1 calc R . . . .
H9B H 0.3238 0.1377 0.2112 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3139(4) 0.1694(4) 0.3036(4) 0.0621(18) Uani 1 1 d . . . . .
H10A H 0.2741 0.1926 0.3129 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.3587 0.2054 0.3251 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.3283 0.1150 0.3265 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.2430(3) 0.2358(3) 0.0968(3) 0.0434(13) Uani 1 1 d . . . . .
H11A H 0.2280 0.2901 0.0723 0.052 Uiso 1 1 calc R . . . .
H11B H 0.2914 0.2198 0.0982 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1814(4) 0.1735(4) 0.0496(4) 0.0620(17) Uani 1 1 d . . . . .
H12A H 0.1770 0.1705 0.0002 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.1323 0.1906 0.0450 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.1954 0.1194 0.0733 0.093 Uiso 1 1 calc GR . . . .
C13 C 0.3423(2) 0.4487(3) 0.2581(2) 0.0247(9) Uani 1 1 d . . . . .
C14 C 0.3511(2) 0.5049(3) 0.2109(2) 0.0256(9) Uani 1 1 d . . . . .
C15 C 0.3901(3) 0.5780(3) 0.2431(3) 0.0325(11) Uani 1 1 d . . . . .
H15 H 0.3956 0.6181 0.2126 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4204(3) 0.5930(3) 0.3175(3) 0.0335(11) Uani 1 1 d . . . . .
H16 H 0.4452 0.6437 0.3378 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4149(3) 0.5339(3) 0.3630(3) 0.0340(11) Uani 1 1 d . . . . .
H17 H 0.4378 0.5440 0.4148 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3770(3) 0.4606(3) 0.3349(2) 0.0296(10) Uani 1 1 d . . . . .
C19 C 0.3279(3) 0.4864(3) 0.1302(2) 0.0312(10) Uani 1 1 d . . . . .
H19 H 0.2976 0.4344 0.1155 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2790(3) 0.5548(4) 0.0770(3) 0.0480(14) Uani 1 1 d . . . . .
H20A H 0.2326 0.5625 0.0810 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.2650 0.5396 0.0260 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.3084 0.6061 0.0902 0.072 Uiso 1 1 calc GR . . . .
C21 C 0.4004(3) 0.4733(3) 0.1236(3) 0.0356(11) Uani 1 1 d . . . . .
H21A H 0.4293 0.5247 0.1348 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.3861 0.4558 0.0730 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.4322 0.4308 0.1589 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.3805(3) 0.3939(3) 0.3885(3) 0.0367(12) Uani 1 1 d . . . . .
H22 H 0.3425 0.3504 0.3592 0.044 Uiso 1 1 calc R . . . .
C23 C 0.3605(4) 0.4275(4) 0.4469(3) 0.0551(16) Uani 1 1 d . . . . .
H23A H 0.4005 0.4656 0.4800 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.3568 0.3819 0.4760 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.3114 0.4565 0.4219 0.083 Uiso 1 1 calc GR . . . .
C24 C 0.4603(3) 0.3548(3) 0.4267(3) 0.0432(13) Uani 1 1 d . . . . .
H24A H 0.4714 0.3317 0.3891 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.4618 0.3111 0.4601 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.4985 0.3967 0.4553 0.065 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 2.5380(9) 2_655 ?
Au1 C1 0.592(11) 2_655 ?
Au1 C1 1.951(11) . ?
Au1 C2 0.703(11) 2_655 ?
Au1 C3 2.003(4) 2_655 ?
N1 C3 1.308(6) . ?
N1 C6 1.533(6) . ?
N1 C13 1.454(5) . ?
C1 Au1 0.592(11) 2_655 ?
C1 C1 1.36(2) 2_655 ?
C2 Au1 0.703(11) 2_655 ?
C2 C1 1.293(16) . ?
C3 Au1 2.003(4) 2_655 ?
C3 C2 1.302(12) . ?
C3 C4 1.543(6) . ?
C5 C4 1.549(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.550(6) . ?
C6 C7 1.530(7) . ?
C6 C8 1.516(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C4 1.548(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C4 1.554(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C13 1.409(6) . ?
C14 C15 1.402(6) . ?
C14 C19 1.524(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C13 1.398(6) . ?
C18 C17 1.383(6) . ?
C18 C22 1.527(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(7) . ?
C19 C21 1.536(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.542(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C22 1.534(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C1 Au1 Au1 6.7(11) 2_655 2_655 ?
C1 Au1 Au1 2.0(3) . 2_655 ?
C1 Au1 C1 5.6(11) 2_655 . ?
C1 Au1 C2 174.7(12) 2_655 2_655 ?
C1 Au1 C3 175.0(11) 2_655 2_655 ?
C1 Au1 C3 174.3(4) . 2_655 ?
C2 Au1 Au1 175.9(8) 2_655 2_655 ?
C2 Au1 C1 177.9(8) 2_655 . ?
C2 Au1 C3 3.7(8) 2_655 2_655 ?
C3 Au1 Au1 172.32(12) 2_655 2_655 ?
C3 N1 C6 115.5(3) . . ?
C3 N1 C13 122.4(4) . . ?
C13 N1 C6 121.9(3) . . ?
Au1 C1 Au1 171.3(15) 2_655 . ?
Au1 C1 C1 172.0(16) 2_655 2_655 ?
Au1 C1 C2 2.9(7) 2_655 . ?
C1 C1 Au1 2.4(5) 2_655 . ?
C2 C1 Au1 173.3(11) . . ?
C2 C1 C1 174.6(10) . 2_655 ?
Au1 C2 C1 2.4(6) 2_655 . ?
Au1 C2 C3 174.2(13) 2_655 . ?
C1 C2 C3 174.8(11) . . ?
N1 C3 Au1 124.6(3) . 2_655 ?
N1 C3 C4 109.4(4) . . ?
C2 C3 Au1 2.0(4) . 2_655 ?
C2 C3 N1 126.5(6) . . ?
C2 C3 C4 124.2(6) . . ?
C4 C3 Au1 126.0(3) . 2_655 ?
C3 C4 C5 104.4(4) . . ?
C3 C4 C9 109.9(4) . . ?
C3 C4 C11 105.3(4) . . ?
C5 C4 C11 112.8(4) . . ?
C9 C4 C5 112.7(4) . . ?
C9 C4 C11 111.1(4) . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C4 C5 C6 106.3(4) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
N1 C6 C5 101.5(4) . . ?
C7 C6 N1 110.2(4) . . ?
C7 C6 C5 113.3(4) . . ?
C8 C6 N1 110.2(4) . . ?
C8 C6 C5 112.5(4) . . ?
C8 C6 C7 109.0(4) . . ?
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 . . ?
C4 C9 H9A 108.8 . . ?
C4 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C4 113.8(4) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 108.6 . . ?
C4 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C4 114.8(5) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
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 . . ?
C14 C13 N1 119.4(4) . . ?
C18 C13 N1 118.4(4) . . ?
C18 C13 C14 122.2(4) . . ?
C13 C14 C19 123.5(4) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C19 119.4(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C22 122.9(4) . . ?
C17 C18 C13 117.6(4) . . ?
C17 C18 C22 119.3(4) . . ?
C14 C19 H19 108.5 . . ?
C14 C19 C20 112.6(4) . . ?
C14 C19 C21 108.9(4) . . ?
C20 C19 H19 108.5 . . ?
C21 C19 H19 108.5 . . ?
C21 C19 C20 109.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 108.3 . . ?
C18 C22 C23 112.0(4) . . ?
C18 C22 C24 109.8(4) . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C24 C22 C23 110.3(4) . . ?
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 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_CHEMW03_MM57                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE was used and the solvent added to the formula.
;
_vrf_PLAT041_MM57                
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: SQUEEZE was used and the solvent added to the formula.
;
_vrf_PLAT068_MM57                
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: SQUEEZE was used and the solvent added to the formula.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MM50
_database_code_depnum_ccdc_archive 'CCDC 1418633'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H70 Au N2, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H74 Au B Cl4 F4 N2'
_chemical_formula_weight         1128.68
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   15.393(4)
_cell_length_b                   14.569(4)
_cell_length_c                   24.605(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.993(5)
_cell_angle_gamma                90
_cell_volume                     5277(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.933
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.0627
_exptl_absorpt_correction_T_min  0.0315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.5024.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5731
_reflns_number_total             10760
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.014
_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)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1S-C1S = Cl2S-C1S = Cl2B-C1SB = Cl1B-C1SB
 1.8 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1SB) = Uanis(C1S)
Uanis(Cl1S) = Uanis(Cl1B)
Uanis(Cl2S) = Uanis(Cl2B)
Uanis(F2B) = Uanis(F2)
Uanis(F4B) = Uanis(F4)
Uanis(F1) = Uanis(F1B)
Uanis(F3) = Uanis(F3B)
4. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F1B, F2B, F3B, F4B, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1S, Cl2S, Cl1B, Cl2B, C1S, C1SB
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl3S, Cl4S, Cl3B, Cl4B, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(H2SC)=Sof(H2SD)=1-FVAR(1)
 Sof(Cl3S)=Sof(Cl4S)=Sof(H2SA)=Sof(H2SB)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C1SB)=Sof(H1SC)=Sof(H1SD)=1-FVAR(2)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C19'(H19'), C22(H22), C22'(H22')
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C5'(H5'A,H5'B), C9(H9A,H9B), C9'(H9'A,H9'B), C11(H11A,H11B),
 C11'(H11C,H11D), C1S(H1SA,H1SB), C1SB(H1SC,H1SD), C2S(H2SA,H2SB), C2S(H2SC,
 H2SD)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C15'(H15'), C16(H16), C16'(H16'), C17(H17), C17'(H17')
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7'(H7'A,H7'B,H7'C), C8(H8A,H8B,H8C), C8'(H8'A,H8'B,H8'C),
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F), C12(H12A,H12B,H12C), C12'(H12D,H12E,
 H12F), C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F), C21(H21A,H21B,H21C),
 C21'(H21D,H21E,H21F), C23(H23A,H23B,H23C), C23'(H23D,H23E,H23F), C24(H24A,H24B,
 H24C), C24'(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.52085(2) 0.24948(3) 0.48492(2) 0.03044(9) Uani 1 1 d . . . . .
N1 N 0.8101(3) 0.4726(4) 0.5696(2) 0.0310(14) Uani 1 1 d . . . . .
N1' N 0.3010(4) 0.0238(4) 0.3290(2) 0.0300(14) Uani 1 1 d . . . . .
C1 C 0.6239(4) 0.3228(5) 0.5317(3) 0.0300(16) Uani 1 1 d . . . . .
C1' C 0.4212(4) 0.1742(5) 0.4360(3) 0.0282(16) Uani 1 1 d . . . . .
C2 C 0.6854(4) 0.3708(5) 0.5579(3) 0.0284(16) Uani 1 1 d . . . . .
C2' C 0.3654(4) 0.1261(5) 0.4068(3) 0.0296(16) Uani 1 1 d . . . . .
C3 C 0.7501(4) 0.4328(5) 0.5896(3) 0.0276(16) Uani 1 1 d . . . . .
C3' C 0.2975(4) 0.0639(5) 0.3754(3) 0.0303(17) Uani 1 1 d . . . . .
C4 C 0.7584(5) 0.4601(5) 0.6507(3) 0.0384(19) Uani 1 1 d . . . . .
C4' C 0.2136(4) 0.0392(5) 0.3924(3) 0.0364(19) Uani 1 1 d . . . . .
C5 C 0.8269(5) 0.5390(6) 0.6599(3) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.8734 0.5320 0.6972 0.057 Uiso 1 1 calc R . . . .
H5B H 0.7954 0.5983 0.6597 0.057 Uiso 1 1 calc R . . . .
C5' C 0.1738(5) -0.0394(6) 0.3505(4) 0.051(2) Uani 1 1 d . . . . .
H5'A H 0.1845 -0.0991 0.3705 0.062 Uiso 1 1 calc R . . . .
H5'B H 0.1075 -0.0310 0.3339 0.062 Uiso 1 1 calc R . . . .
C6 C 0.8723(5) 0.5376(6) 0.6122(3) 0.045(2) Uani 1 1 d . . . . .
C6' C 0.2204(5) -0.0376(6) 0.3039(3) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.8726(6) 0.6329(6) 0.5862(4) 0.063(3) Uani 1 1 d . . . . .
H7A H 0.8966 0.6287 0.5536 0.094 Uiso 1 1 calc GR . . . .
H7B H 0.9109 0.6742 0.6148 0.094 Uiso 1 1 calc GR . . . .
H7C H 0.8104 0.6569 0.5738 0.094 Uiso 1 1 calc GR . . . .
C7' C 0.1596(7) 0.0053(6) 0.2488(4) 0.080(4) Uani 1 1 d . . . . .
H7'A H 0.1426 0.0677 0.2565 0.120 Uiso 1 1 calc GR . . . .
H7'B H 0.1047 -0.0320 0.2343 0.120 Uiso 1 1 calc GR . . . .
H7'C H 0.1928 0.0075 0.2203 0.120 Uiso 1 1 calc GR . . . .
C8 C 0.9684(5) 0.5016(7) 0.6293(5) 0.081(4) Uani 1 1 d . . . . .
H8A H 0.9745 0.4527 0.6575 0.122 Uiso 1 1 calc GR . . . .
H8B H 1.0105 0.5516 0.6457 0.122 Uiso 1 1 calc GR . . . .
H8C H 0.9826 0.4772 0.5958 0.122 Uiso 1 1 calc GR . . . .
C8' C 0.2497(6) -0.1319(6) 0.2901(4) 0.063(3) Uani 1 1 d . . . . .
H8'A H 0.2878 -0.1257 0.2646 0.095 Uiso 1 1 calc GR . . . .
H8'B H 0.1959 -0.1686 0.2715 0.095 Uiso 1 1 calc GR . . . .
H8'C H 0.2843 -0.1623 0.3253 0.095 Uiso 1 1 calc GR . . . .
C9 C 0.6653(5) 0.4883(6) 0.6552(3) 0.045(2) Uani 1 1 d . . . . .
H9A H 0.6274 0.4324 0.6514 0.054 Uiso 1 1 calc R . . . .
H9B H 0.6733 0.5133 0.6937 0.054 Uiso 1 1 calc R . . . .
C9' C 0.1546(5) 0.1273(6) 0.3819(4) 0.052(2) Uani 1 1 d . . . . .
H9'A H 0.1881 0.1765 0.4072 0.063 Uiso 1 1 calc R . . . .
H9'B H 0.1453 0.1476 0.3422 0.063 Uiso 1 1 calc R . . . .
C10 C 0.6143(5) 0.5573(6) 0.6129(3) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.5927 0.5285 0.5753 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.6545 0.6087 0.6113 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.5622 0.5799 0.6243 0.073 Uiso 1 1 calc GR . . . .
C10' C 0.0620(5) 0.1150(7) 0.3919(5) 0.071(3) Uani 1 1 d . . . . .
H10D H 0.0290 0.0651 0.3679 0.107 Uiso 1 1 calc GR . . . .
H10E H 0.0271 0.1720 0.3823 0.107 Uiso 1 1 calc GR . . . .
H10F H 0.0704 0.1000 0.4319 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.7948(6) 0.3749(6) 0.6864(3) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.8513 0.3546 0.6785 0.065 Uiso 1 1 calc R . . . .
H11B H 0.7497 0.3248 0.6748 0.065 Uiso 1 1 calc R . . . .
C11' C 0.2383(5) 0.0110(5) 0.4547(3) 0.045(2) Uani 1 1 d . . . . .
H11C H 0.2595 0.0660 0.4786 0.054 Uiso 1 1 calc R . . . .
H11D H 0.1829 -0.0117 0.4630 0.054 Uiso 1 1 calc R . . . .
C12 C 0.8148(7) 0.3911(7) 0.7504(3) 0.075(3) Uani 1 1 d . . . . .
H12A H 0.7581 0.4058 0.7591 0.112 Uiso 1 1 calc GR . . . .
H12B H 0.8574 0.4424 0.7620 0.112 Uiso 1 1 calc GR . . . .
H12C H 0.8416 0.3356 0.7710 0.112 Uiso 1 1 calc GR . . . .
C12' C 0.3114(5) -0.0628(6) 0.4718(3) 0.046(2) Uani 1 1 d . . . . .
H12D H 0.2933 -0.1160 0.4467 0.069 Uiso 1 1 calc GR . . . .
H12E H 0.3190 -0.0815 0.5112 0.069 Uiso 1 1 calc GR . . . .
H12F H 0.3690 -0.0384 0.4685 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.8159(4) 0.4572(5) 0.5127(3) 0.0369(19) Uani 1 1 d . . . . .
C13' C 0.3737(5) 0.0376(5) 0.3027(3) 0.0369(18) Uani 1 1 d . . . . .
C14 C 0.7608(5) 0.5115(5) 0.4686(3) 0.044(2) Uani 1 1 d . . . . .
C14' C 0.3655(5) 0.1103(5) 0.2647(3) 0.0363(18) Uani 1 1 d . . . . .
C15 C 0.7676(6) 0.4949(6) 0.4139(4) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.7321 0.5303 0.3829 0.068 Uiso 1 1 calc R . . . .
C15' C 0.4336(6) 0.1163(6) 0.2388(4) 0.058(2) Uani 1 1 d . . . . .
H15' H 0.4306 0.1641 0.2121 0.069 Uiso 1 1 calc R . . . .
C16 C 0.8242(6) 0.4290(6) 0.4044(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.8292 0.4208 0.3671 0.066 Uiso 1 1 calc R . . . .
C16' C 0.5049(6) 0.0570(7) 0.2497(4) 0.068(3) Uani 1 1 d . . . . .
H16' H 0.5493 0.0621 0.2300 0.082 Uiso 1 1 calc R . . . .
C17 C 0.8744(5) 0.3739(6) 0.4481(4) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.9115 0.3265 0.4403 0.058 Uiso 1 1 calc R . . . .
C17' C 0.5115(6) -0.0103(7) 0.2898(4) 0.062(3) Uani 1 1 d . . . . .
H17' H 0.5629 -0.0498 0.2985 0.075 Uiso 1 1 calc R . . . .
C18 C 0.8710(4) 0.3871(5) 0.5031(3) 0.0361(18) Uani 1 1 d . . . . .
C18' C 0.4481(5) -0.0231(6) 0.3176(3) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.6921(5) 0.5806(6) 0.4764(4) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.6986 0.5846 0.5180 0.057 Uiso 1 1 calc R . . . .
C19' C 0.2943(5) 0.1834(5) 0.2552(3) 0.0366(18) Uani 1 1 d . . . . .
H19' H 0.2497 0.1647 0.2757 0.044 Uiso 1 1 calc R . . . .
C20 C 0.7091(6) 0.6772(6) 0.4558(4) 0.067(3) Uani 1 1 d . . . . .
H20A H 0.7730 0.6940 0.4727 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.6702 0.7218 0.4674 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.6949 0.6771 0.4143 0.101 Uiso 1 1 calc GR . . . .
C20' C 0.2415(6) 0.1975(6) 0.1921(3) 0.053(2) Uani 1 1 d . . . . .
H20D H 0.1889 0.2371 0.1892 0.079 Uiso 1 1 calc GR . . . .
H20E H 0.2208 0.1379 0.1746 0.079 Uiso 1 1 calc GR . . . .
H20F H 0.2814 0.2263 0.1725 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.5978(5) 0.5483(6) 0.4470(3) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.5895 0.5440 0.4060 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.5538 0.5920 0.4540 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.5882 0.4878 0.4617 0.086 Uiso 1 1 calc GR . . . .
C21' C 0.3367(5) 0.2741(5) 0.2805(3) 0.047(2) Uani 1 1 d . . . . .
H21D H 0.3677 0.2659 0.3211 0.071 Uiso 1 1 calc GR . . . .
H21E H 0.2890 0.3206 0.2756 0.071 Uiso 1 1 calc GR . . . .
H21F H 0.3806 0.2941 0.2610 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.9207(4) 0.3193(5) 0.5497(3) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.9144 0.3408 0.5869 0.049 Uiso 1 1 calc R . . . .
C22' C 0.4650(6) -0.0921(6) 0.3656(3) 0.049(2) Uani 1 1 d . . . . .
H22' H 0.4078 -0.0967 0.3770 0.058 Uiso 1 1 calc R . . . .
C23 C 1.0233(5) 0.3126(6) 0.5544(4) 0.062(3) Uani 1 1 d . . . . .
H23A H 1.0306 0.2834 0.5201 0.093 Uiso 1 1 calc GR . . . .
H23B H 1.0543 0.2758 0.5878 0.093 Uiso 1 1 calc GR . . . .
H23C H 1.0497 0.3743 0.5582 0.093 Uiso 1 1 calc GR . . . .
C23' C 0.4866(6) -0.1887(6) 0.3480(4) 0.067(3) Uani 1 1 d . . . . .
H23D H 0.5444 -0.1874 0.3388 0.100 Uiso 1 1 calc GR . . . .
H23E H 0.4381 -0.2087 0.3146 0.100 Uiso 1 1 calc GR . . . .
H23F H 0.4913 -0.2316 0.3794 0.100 Uiso 1 1 calc GR . . . .
C24 C 0.8779(5) 0.2234(5) 0.5369(3) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.8130 0.2271 0.5336 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.9078 0.1814 0.5678 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.8856 0.2007 0.5011 0.067 Uiso 1 1 calc GR . . . .
C24' C 0.5396(5) -0.0557(6) 0.4172(3) 0.050(2) Uani 1 1 d . . . . .
H24D H 0.5973 -0.0527 0.4080 0.075 Uiso 1 1 calc GR . . . .
H24E H 0.5459 -0.0970 0.4496 0.075 Uiso 1 1 calc GR . . . .
H24F H 0.5231 0.0058 0.4269 0.075 Uiso 1 1 calc GR . . . .
F1 F 1.1072(4) 0.2331(5) 0.7687(3) 0.062(2) Uani 0.712(6) 1 d . U P A 1
F2 F 0.9682(7) 0.1874(13) 0.7647(6) 0.075(3) Uani 0.712(6) 1 d . U P A 1
F3 F 0.9943(6) 0.2637(7) 0.6901(4) 0.093(3) Uani 0.712(6) 1 d . U P A 1
F4 F 1.0402(5) 0.1179(6) 0.7103(4) 0.061(2) Uani 0.712(6) 1 d . U P A 1
F1B F 1.0681(12) 0.2895(13) 0.7404(8) 0.062(2) Uani 0.288(6) 1 d . U P A 2
F2B F 0.995(2) 0.182(4) 0.7785(16) 0.075(3) Uani 0.288(6) 1 d . U P A 2
F3B F 0.9475(15) 0.2243(17) 0.6836(10) 0.093(3) Uani 0.288(6) 1 d . U P A 2
F4B F 1.0777(12) 0.1375(17) 0.7152(11) 0.061(2) Uani 0.288(6) 1 d . U P A 2
B1 B 1.0246(6) 0.2042(8) 0.7318(5) 0.0494(19) Uani 1 1 d . U . . .
Cl1S Cl 0.7032(7) 0.1807(7) 0.3723(4) 0.116(2) Uani 0.637(14) 1 d D U P B 1
Cl2S Cl 0.5908(7) 0.3369(7) 0.3171(4) 0.0863(18) Uani 0.637(14) 1 d D U P B 1
Cl1B Cl 0.7149(12) 0.2053(14) 0.3507(7) 0.116(2) Uani 0.363(14) 1 d D U P B 2
Cl2B Cl 0.6010(14) 0.3664(12) 0.3267(7) 0.0863(18) Uani 0.363(14) 1 d D U P B 2
C1S C 0.6390(13) 0.2781(11) 0.3833(4) 0.100(4) Uani 0.637(14) 1 d D U P B 1
H1SA H 0.6790 0.3204 0.4111 0.120 Uiso 0.637(14) 1 calc R . P B 1
H1SB H 0.5899 0.2575 0.3989 0.120 Uiso 0.637(14) 1 calc R . P B 1
C1SB C 0.6206(17) 0.2606(17) 0.3665(12) 0.100(4) Uani 0.363(14) 1 d D U P B 2
H1SC H 0.6352 0.2732 0.4077 0.120 Uiso 0.363(14) 1 calc R . P B 2
H1SD H 0.5660 0.2210 0.3550 0.120 Uiso 0.363(14) 1 calc R . P B 2
Cl3S Cl 0.7499(3) -0.0585(5) 0.3604(4) 0.159(3) Uani 0.764(6) 1 d . U P C 1
Cl4S Cl 0.9242(3) -0.0495(3) 0.44866(18) 0.1039(18) Uani 0.764(6) 1 d . U P C 1
Cl3B Cl 0.7908(13) -0.1205(12) 0.4129(9) 0.126(8) Uani 0.236(6) 1 d . U P C 2
Cl4B Cl 0.8545(15) 0.0498(14) 0.4098(10) 0.166(9) Uani 0.236(6) 1 d . U P C 2
C2S C 0.8638(8) -0.0576(10) 0.3823(6) 0.122(4) Uani 1 1 d . U . . .
H2SA H 0.8836 -0.1147 0.3676 0.147 Uiso 0.764(6) 1 calc R . P C 1
H2SB H 0.8829 -0.0062 0.3621 0.147 Uiso 0.764(6) 1 calc R . P C 1
H2SC H 0.9269 -0.0809 0.3951 0.147 Uiso 0.236(6) 1 calc R . P C 2
H2SD H 0.8416 -0.0580 0.3403 0.147 Uiso 0.236(6) 1 calc R . P C 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
Au1 C1 1.980(6) . ?
Au1 C1' 1.982(6) . ?
N1 C3 1.303(8) . ?
N1 C6 1.525(8) . ?
N1 C13 1.446(9) . ?
N1' C3' 1.298(8) . ?
N1' C6' 1.507(8) . ?
N1' C13' 1.463(9) . ?
C1 C2 1.201(8) . ?
C1' C2' 1.176(8) . ?
C2 C3 1.401(8) . ?
C2' C3' 1.427(8) . ?
C3 C4 1.522(10) . ?
C3' C4' 1.513(10) . ?
C4 C5 1.530(10) . ?
C4 C9 1.527(11) . ?
C4 C11 1.529(10) . ?
C4' C5' 1.543(10) . ?
C4' C9' 1.550(10) . ?
C4' C11' 1.524(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(11) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.519(12) . ?
C6 C7 1.529(11) . ?
C6 C8 1.508(10) . ?
C6' C7' 1.538(10) . ?
C6' C8' 1.515(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.494(10) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.528(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(11) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C11' C12' 1.523(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C14 1.410(10) . ?
C13 C18 1.391(10) . ?
C13' C14' 1.392(10) . ?
C13' C18' 1.409(10) . ?
C14 C15 1.399(11) . ?
C14 C19 1.512(10) . ?
C14' C15' 1.380(11) . ?
C14' C19' 1.498(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(11) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.360(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(11) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.373(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(10) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.359(11) . ?
C18 C22 1.536(10) . ?
C18' C22' 1.513(10) . ?
C19 H19 1.0000 . ?
C19 C20 1.544(11) . ?
C19 C21 1.496(10) . ?
C19' H19' 1.0000 . ?
C19' C20' 1.541(9) . ?
C19' C21' 1.523(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.552(9) . ?
C22 C24 1.538(10) . ?
C22' H22' 1.0000 . ?
C22' C23' 1.538(11) . ?
C22' C24' 1.536(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
F1 B1 1.394(11) . ?
F2 B1 1.369(17) . ?
F3 B1 1.321(13) . ?
F4 B1 1.413(13) . ?
F1B B1 1.40(2) . ?
F2B B1 1.39(4) . ?
F3B B1 1.44(2) . ?
F4B B1 1.41(3) . ?
Cl1S C1S 1.794(5) . ?
Cl2S C1S 1.797(5) . ?
Cl1B C1SB 1.798(5) . ?
Cl2B C1SB 1.803(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1SB H1SC 0.9900 . ?
C1SB H1SD 0.9900 . ?
Cl3S C2S 1.677(12) . ?
Cl4S C2S 1.630(13) . ?
Cl3B C2S 1.778(19) . ?
Cl4B C2S 1.73(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1' 177.4(3) . . ?
C3 N1 C6 112.9(6) . . ?
C3 N1 C13 123.2(6) . . ?
C13 N1 C6 123.9(6) . . ?
C3' N1' C6' 112.8(6) . . ?
C3' N1' C13' 124.1(6) . . ?
C13' N1' C6' 123.0(6) . . ?
C2 C1 Au1 176.5(6) . . ?
C2' C1' Au1 176.4(6) . . ?
C1 C2 C3 173.9(7) . . ?
C1' C2' C3' 175.4(7) . . ?
N1 C3 C2 122.9(6) . . ?
N1 C3 C4 113.1(6) . . ?
C2 C3 C4 124.0(6) . . ?
N1' C3' C2' 123.4(7) . . ?
N1' C3' C4' 113.2(6) . . ?
C2' C3' C4' 123.4(6) . . ?
C3 C4 C5 101.4(6) . . ?
C3 C4 C9 109.4(6) . . ?
C3 C4 C11 105.5(6) . . ?
C9 C4 C5 114.1(7) . . ?
C9 C4 C11 111.7(7) . . ?
C11 C4 C5 113.8(6) . . ?
C3' C4' C5' 101.3(6) . . ?
C3' C4' C9' 105.2(6) . . ?
C3' C4' C11' 111.1(5) . . ?
C5' C4' C9' 113.8(6) . . ?
C11' C4' C5' 114.0(7) . . ?
C11' C4' C9' 110.7(7) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C4 C5 C6 109.0(6) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4' C5' H5'A 110.1 . . ?
C4' C5' H5'B 110.1 . . ?
H5'A C5' H5'B 108.4 . . ?
C6' C5' C4' 108.0(6) . . ?
C6' C5' H5'A 110.1 . . ?
C6' C5' H5'B 110.1 . . ?
N1 C6 C5 101.5(6) . . ?
N1 C6 C7 110.8(6) . . ?
C7 C6 C5 111.5(7) . . ?
C8 C6 N1 110.1(7) . . ?
C8 C6 C5 114.9(7) . . ?
C8 C6 C7 108.0(7) . . ?
N1' C6' C5' 102.4(5) . . ?
N1' C6' C7' 109.6(7) . . ?
N1' C6' C8' 111.5(7) . . ?
C5' C6' C7' 111.9(8) . . ?
C8' C6' C5' 113.0(7) . . ?
C8' C6' C7' 108.3(7) . . ?
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' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
C6' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 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 . . ?
C6' C8' H8'A 109.5 . . ?
C6' C8' H8'B 109.5 . . ?
C6' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C4 C9 H9A 108.2 . . ?
C4 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C4 116.3(7) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C4' C9' H9'A 108.8 . . ?
C4' C9' H9'B 108.8 . . ?
H9'A C9' H9'B 107.7 . . ?
C10' C9' C4' 113.9(7) . . ?
C10' C9' H9'A 108.8 . . ?
C10' C9' H9'B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C4 C11 H11A 108.9 . . ?
C4 C11 H11B 108.9 . . ?
C4 C11 C12 113.3(7) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C4' C11' H11C 108.6 . . ?
C4' C11' H11D 108.6 . . ?
H11C C11' H11D 107.6 . . ?
C12' C11' C4' 114.5(7) . . ?
C12' C11' H11C 108.6 . . ?
C12' C11' H11D 108.6 . . ?
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' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14 C13 N1 117.7(7) . . ?
C18 C13 N1 119.4(7) . . ?
C18 C13 C14 122.7(7) . . ?
C14' C13' N1' 118.1(6) . . ?
C14' C13' C18' 124.1(7) . . ?
C18' C13' N1' 117.8(7) . . ?
C13 C14 C19 124.1(8) . . ?
C15 C14 C13 116.5(7) . . ?
C15 C14 C19 119.2(7) . . ?
C13' C14' C19' 124.4(7) . . ?
C15' C14' C13' 115.2(7) . . ?
C15' C14' C19' 120.2(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(8) . . ?
C16 C15 H15 119.4 . . ?
C14' C15' H15' 118.5 . . ?
C16' C15' C14' 123.1(8) . . ?
C16' C15' H15' 118.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C15' C16' H16' 120.6 . . ?
C15' C16' C17' 118.8(9) . . ?
C17' C16' H16' 120.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(8) . . ?
C18 C17 H17 119.8 . . ?
C16' C17' H17' 118.5 . . ?
C18' C17' C16' 123.1(8) . . ?
C18' C17' H17' 118.5 . . ?
C13 C18 C22 122.8(7) . . ?
C17 C18 C13 117.9(7) . . ?
C17 C18 C22 119.1(7) . . ?
C13' C18' C22' 124.2(7) . . ?
C17' C18' C13' 115.5(8) . . ?
C17' C18' C22' 119.9(8) . . ?
C14 C19 H19 107.8 . . ?
C14 C19 C20 111.9(7) . . ?
C20 C19 H19 107.8 . . ?
C21 C19 C14 110.2(7) . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 111.2(7) . . ?
C14' C19' H19' 107.8 . . ?
C14' C19' C20' 113.4(7) . . ?
C14' C19' C21' 110.3(6) . . ?
C20' C19' H19' 107.8 . . ?
C21' C19' H19' 107.8 . . ?
C21' C19' C20' 109.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18 C22 H22 108.7 . . ?
C18 C22 C23 111.7(7) . . ?
C18 C22 C24 110.0(5) . . ?
C23 C22 H22 108.7 . . ?
C24 C22 H22 108.7 . . ?
C24 C22 C23 108.9(7) . . ?
C18' C22' H22' 107.3 . . ?
C18' C22' C23' 112.9(7) . . ?
C18' C22' C24' 109.4(7) . . ?
C23' C22' H22' 107.3 . . ?
C24' C22' H22' 107.3 . . ?
C24' C22' C23' 112.2(7) . . ?
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' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 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 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
F1 B1 F4 106.8(8) . . ?
F2 B1 F1 106.6(10) . . ?
F2 B1 F4 105.6(12) . . ?
F3 B1 F1 110.9(9) . . ?
F3 B1 F2 115.8(10) . . ?
F3 B1 F4 110.6(10) . . ?
F1B B1 F3B 100.8(14) . . ?
F1B B1 F4B 111.4(13) . . ?
F2B B1 F1B 110(3) . . ?
F2B B1 F3B 109.7(18) . . ?
F2B B1 F4B 116(2) . . ?
F4B B1 F3B 108.0(16) . . ?
Cl1S C1S Cl2S 109.9(7) . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl1B C1SB Cl2B 106.5(13) . . ?
Cl1B C1SB H1SC 110.4 . . ?
Cl1B C1SB H1SD 110.4 . . ?
Cl2B C1SB H1SC 110.4 . . ?
Cl2B C1SB H1SD 110.4 . . ?
H1SC C1SB H1SD 108.6 . . ?
Cl3S C2S H2SA 106.3 . . ?
Cl3S C2S H2SB 106.3 . . ?
Cl4S C2S Cl3S 124.0(9) . . ?
Cl4S C2S H2SA 106.3 . . ?
Cl4S C2S H2SB 106.3 . . ?
Cl3B C2S H2SC 111.9 . . ?
Cl3B C2S H2SD 111.9 . . ?
Cl4B C2S Cl3B 99.6(10) . . ?
Cl4B C2S H2SC 111.9 . . ?
Cl4B C2S H2SD 111.9 . . ?
H2SA C2S H2SB 106.4 . . ?
H2SC C2S H2SD 109.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
