#------------------------------------------------------------------------------
#$Date: 2019-05-11 01:20:20 +0300 (Sat, 11 May 2019) $
#$Revision: 215032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551007
loop_
_publ_author_name
'Widenhoefer, Ross'
'Kim, Nana'
_publ_section_title
;
 Ionization of Gold (gamma-Methoxy)vinyl Complexes Generates Reactive Gold
 Vinyl Carbene Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01574D
_journal_year                    2019
_chemical_formula_moiety         'C49 H57 Au N3 O2, C F3 O3 S, 0.5(C4 H10 O)'
_chemical_formula_sum            'C52 H62 Au F3 N3 O5.5 S'
_chemical_formula_weight         1103.07
_chemical_name_common            NK-7-165
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21plt5
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.961(2)
_cell_angle_beta                 107.748(2)
_cell_angle_gamma                90.828(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1945(7)
_cell_length_b                   13.5726(7)
_cell_length_c                   15.1490(8)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.6241
_cell_measurement_theta_min      2.2483
_cell_volume                     2518.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69873
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'mu calculated'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.108
_refine_diff_density_max         8.225
_refine_diff_density_min         -2.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         13551
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0464
_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)+(0.0420P)²+12.3098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                11587
_reflns_number_total             13551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc01574d2.cif
_cod_data_source_block           rds776
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C52 H62 Au F3 N3 O5.50 S'
_cod_database_code               1551007
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.55123(2) 0.62500(2) 0.25760(2) 0.02140(5) Uani d . . . 1.0 . .
O O1 1.0108(3) 0.7218(3) 0.1268(3) 0.0397(9) Uani d . . . 1.0 . .
N N1 0.3395(3) 0.7094(3) 0.2404(2) 0.0186(7) Uani d . . . 1.0 . .
N N2 0.4514(3) 0.8254(2) 0.2419(2) 0.0172(7) Uani d . . . 1.0 . .
N N3 0.6239(4) 0.4144(3) 0.2670(3) 0.0275(8) Uani d . . . 1.0 . .
C C1 0.4425(3) 0.7272(3) 0.2455(3) 0.0172(8) Uani d . . . 1.0 . .
C C2 0.2848(4) 0.7950(3) 0.2327(3) 0.0223(8) Uani d . . . 1.0 . .
H H2 0.211755 0.801137 0.228011 0.027 Uiso calc U . R 1.0 . .
C C3 0.3552(3) 0.8678(3) 0.2333(3) 0.0201(8) Uani d . . . 1.0 . .
H H3 0.341549 0.93542 0.228627 0.024 Uiso calc U . R 1.0 . .
C C4 0.2981(4) 0.6117(3) 0.2431(4) 0.0302(10) Uani d . . . 1.0 . .
C C5 0.3063(5) 0.5933(4) 0.3325(5) 0.0435(14) Uani d . . . 1.0 . .
C C6 0.2700(7) 0.4965(5) 0.3339(7) 0.072(3) Uani d . . . 1.0 . .
H H6 0.27292 0.481277 0.393057 0.086 Uiso calc U . R 1.0 . .
C C7 0.2311(7) 0.4246(5) 0.2538(7) 0.075(3) Uani d . . . 1.0 . .
H H7 0.207356 0.359464 0.257179 0.09 Uiso calc U . R 1.0 . .
C C8 0.2252(6) 0.4439(4) 0.1676(6) 0.064(2) Uani d . . . 1.0 . .
H H8 0.198464 0.391351 0.112085 0.077 Uiso calc U . R 1.0 . .
C C9 0.2579(5) 0.5398(4) 0.1586(5) 0.0431(15) Uani d . . . 1.0 . .
C C10 0.3518(5) 0.6712(5) 0.4232(4) 0.0435(14) Uani d . . . 1.0 . .
H H10 0.367083 0.735811 0.405991 0.052 Uiso calc U . R 1.0 . .
C C11 0.4579(7) 0.6422(7) 0.4853(6) 0.074(2) Uani d . . . 1.0 . .
H H11A 0.446307 0.576961 0.500381 0.111 Uiso calc U . R 1.0 . .
H H11B 0.484947 0.694076 0.544369 0.111 Uiso calc U . R 1.0 . .
H H11C 0.510202 0.637051 0.450774 0.111 Uiso calc U . R 1.0 . .
C C12 0.2708(6) 0.6907(5) 0.4782(5) 0.0533(17) Uani d . . . 1.0 . .
H H12A 0.204823 0.71072 0.437571 0.08 Uiso calc U . R 1.0 . .
H H12B 0.300891 0.744823 0.53508 0.08 Uiso calc U . R 1.0 . .
H H12C 0.254998 0.628821 0.49714 0.08 Uiso calc U . R 1.0 . .
C C13 0.2521(5) 0.5610(5) 0.0640(4) 0.0491(17) Uani d . . . 1.0 . .
H H13 0.278453 0.633276 0.0745 0.059 Uiso calc U . R 1.0 . .
C C14 0.3247(6) 0.4945(7) 0.0187(6) 0.072(3) Uani d . . . 1.0 . .
H H14A 0.397722 0.504336 0.062947 0.108 Uiso calc U . R 1.0 . .
H H14B 0.324463 0.51355 -0.040348 0.108 Uiso calc U . R 1.0 . .
H H14C 0.298218 0.423344 0.004647 0.108 Uiso calc U . R 1.0 . .
C C15 0.1377(6) 0.5459(8) -0.0029(6) 0.085(3) Uani d . . . 1.0 . .
H H15A 0.112079 0.474402 -0.018233 0.127 Uiso calc U . R 1.0 . .
H H15B 0.135427 0.567108 -0.061486 0.127 Uiso calc U . R 1.0 . .
H H15C 0.092109 0.586615 0.027968 0.127 Uiso calc U . R 1.0 . .
C C16 0.5458(3) 0.8746(3) 0.2361(3) 0.0215(8) Uani d . . . 1.0 . .
C C17 0.5566(4) 0.8682(3) 0.1462(4) 0.0296(10) Uani d . . . 1.0 . .
C C18 0.6475(5) 0.9170(4) 0.1416(5) 0.0404(13) Uani d . . . 1.0 . .
H H18 0.656623 0.915158 0.081468 0.048 Uiso calc U . R 1.0 . .
C C19 0.7244(4) 0.9678(4) 0.2230(5) 0.0455(15) Uani d . . . 1.0 . .
H H19 0.786253 1.000345 0.218491 0.055 Uiso calc U . R 1.0 . .
C C20 0.7128(4) 0.9721(4) 0.3106(5) 0.0448(15) Uani d . . . 1.0 . .
H H20 0.767107 1.007394 0.365977 0.054 Uiso calc U . R 1.0 . .
C C21 0.6226(4) 0.9256(3) 0.3201(4) 0.0307(10) Uani d . . . 1.0 . .
C C22 0.4730(5) 0.8098(5) 0.0568(4) 0.0445(15) Uani d . . . 1.0 . .
H H22 0.4156 0.780824 0.076856 0.053 Uiso calc U . R 1.0 . .
C C23 0.5182(8) 0.7224(5) 0.0061(5) 0.067(2) Uani d . . . 1.0 . .
H H23A 0.572779 0.748231 -0.016943 0.101 Uiso calc U . R 1.0 . .
H H23B 0.460844 0.682613 -0.047886 0.101 Uiso calc U . R 1.0 . .
H H23C 0.550354 0.679443 0.050153 0.101 Uiso calc U . R 1.0 . .
C C24 0.4206(6) 0.8781(6) -0.0101(5) 0.0565(18) Uani d . . . 1.0 . .
H H24A 0.393338 0.93501 0.024814 0.085 Uiso calc U . R 1.0 . .
H H24B 0.3615 0.839298 -0.063003 0.085 Uiso calc U . R 1.0 . .
H H24C 0.473588 0.903851 -0.035026 0.085 Uiso calc U . R 1.0 . .
C C25 0.6111(5) 0.9277(4) 0.4165(4) 0.0460(15) Uani d . . . 1.0 . .
H H25 0.537708 0.898112 0.406994 0.055 Uiso calc U . R 1.0 . .
C C26 0.6922(9) 0.8621(5) 0.4684(5) 0.085(3) Uani d . . . 1.0 . .
H H26A 0.682158 0.79334 0.429111 0.127 Uiso calc U . R 1.0 . .
H H26B 0.681351 0.860081 0.529214 0.127 Uiso calc U . R 1.0 . .
H H26C 0.764818 0.890944 0.479994 0.127 Uiso calc U . R 1.0 . .
C C27 0.6251(6) 1.0351(5) 0.4769(5) 0.0573(18) Uani d . . . 1.0 . .
H H27A 0.696642 1.065637 0.486846 0.086 Uiso calc U . R 1.0 . .
H H27B 0.616436 1.033201 0.538522 0.086 Uiso calc U . R 1.0 . .
H H27C 0.571322 1.075525 0.444116 0.086 Uiso calc U . R 1.0 . .
C C28 0.6655(4) 0.5220(3) 0.2767(3) 0.0262(9) Uani d . . . 1.0 . .
H H28 0.704063 0.521897 0.229153 0.031 Uiso calc U . R 1.0 . .
C C29 0.7437(4) 0.5577(4) 0.3740(3) 0.0300(10) Uani d . . . 1.0 . .
H H29 0.72506 0.541801 0.42551 0.036 Uiso calc U . R 1.0 . .
C C30 0.8381(4) 0.6103(4) 0.3947(3) 0.0307(11) Uani d . . . 1.0 . .
C C31 0.6928(6) 0.3429(4) 0.2676(5) 0.0463(15) Uani d . . . 1.0 . .
H H31 0.765292 0.361597 0.275797 0.056 Uiso calc U . R 1.0 . .
C C32 0.6611(5) 0.2431(4) 0.2565(5) 0.0459(16) Uani d . . . 1.0 . .
H H32 0.710955 0.193394 0.256408 0.055 Uiso calc U . R 1.0 . .
C C33 0.5568(5) 0.2159(4) 0.2456(4) 0.0357(12) Uani d . . . 1.0 . .
H H33 0.533412 0.147129 0.237645 0.043 Uiso calc U . R 1.0 . .
C C34 0.4865(5) 0.2898(4) 0.2465(4) 0.0346(11) Uani d . . . 1.0 . .
H H34 0.414004 0.272839 0.239762 0.042 Uiso calc U . R 1.0 . .
C C35 0.5226(4) 0.3889(3) 0.2573(3) 0.0303(10) Uani d . . . 1.0 . .
H H35 0.474183 0.440023 0.257896 0.036 Uiso calc U . R 1.0 . .
C C41 0.8268(4) 0.7009(3) 0.2635(4) 0.0290(10) Uani d . . . 1.0 . .
H H41 0.762762 0.726635 0.27117 0.035 Uiso calc U . R 1.0 . .
C C36 0.8770(4) 0.6365(4) 0.3184(3) 0.0346(12) Uani d . . . 1.0 . .
C C37 0.9698(8) 0.6019(9) 0.3040(6) 0.107(5) Uani d . . . 1.0 . .
H H37 1.007061 0.557503 0.341182 0.129 Uiso calc U . R 1.0 . .
C C38 1.0106(7) 0.6285(8) 0.2387(6) 0.089(4) Uani d . . . 1.0 . .
H H38 1.073284 0.600746 0.229664 0.106 Uiso calc U . R 1.0 . .
C C39 0.9609(4) 0.6952(4) 0.1863(3) 0.0325(11) Uani d . . . 1.0 . .
C C40 0.8669(4) 0.7296(4) 0.1969(4) 0.0332(11) Uani d . . . 1.0 . .
H H40 0.829265 0.773063 0.158715 0.04 Uiso calc U . R 1.0 . .
C C42 0.9614(5) 0.7904(5) 0.0713(5) 0.0483(15) Uani d . . . 1.0 . .
H H42A 1.00429 0.803129 0.031621 0.072 Uiso calc U . R 1.0 . .
H H42B 0.955782 0.854089 0.113328 0.072 Uiso calc U . R 1.0 . .
H H42C 0.889797 0.761383 0.030614 0.072 Uiso calc U . R 1.0 . .
C C43 0.9139(18) 0.659(2) 0.4958(8) 0.022(4) Uani d . P D 0.543(4) A 1
C C44 0.9259(7) 0.6002(6) 0.5646(6) 0.0285(18) Uani d . P D 0.543(4) A 1
H H44 0.891593 0.533731 0.545695 0.034 Uiso calc U P R 0.543(4) A 1
C C45 0.9865(7) 0.6366(7) 0.6593(6) 0.0313(19) Uani d . P D 0.543(4) A 1
H H45 0.991508 0.596378 0.704616 0.038 Uiso calc U P R 0.543(4) A 1
C C46 1.0386(19) 0.731(3) 0.6864(8) 0.022(5) Uani d . P D 0.543(4) A 1
C C47 1.0319(7) 0.7896(7) 0.6181(6) 0.031(2) Uani d . P D 0.543(4) A 1
H H47 1.068672 0.854989 0.636593 0.037 Uiso calc U P R 0.543(4) A 1
C C48 0.9716(7) 0.7515(6) 0.5244(6) 0.0260(17) Uani d . P D 0.543(4) A 1
H H48 0.969862 0.790334 0.478584 0.031 Uiso calc U P R 0.543(4) A 1
O O2 1.1015(12) 0.7778(14) 0.7758(8) 0.029(3) Uani d . P D 0.543(4) A 1
C C49 1.1058(10) 0.7214(9) 0.8481(7) 0.046(3) Uani d . P D 0.543(4) A 1
H H49A 1.134768 0.656403 0.831909 0.068 Uiso calc U P R 0.543(4) A 1
H H49B 1.033781 0.709519 0.851355 0.068 Uiso calc U P R 0.543(4) A 1
H H49C 1.151964 0.760014 0.909796 0.068 Uiso calc U P R 0.543(4) A 1
C C43A 0.8970(18) 0.643(2) 0.4925(11) 0.021(4) Uani d . P D 0.457(4) A 2
C C44A 0.8544(7) 0.6873(7) 0.5647(6) 0.0187(18) Uani d . P D 0.457(4) A 2
H H44A 0.778977 0.685235 0.550481 0.022 Uiso calc U P R 0.457(4) A 2
C C45A 0.9181(7) 0.7340(7) 0.6558(6) 0.0211(19) Uani d . P D 0.457(4) A 2
H H45A 0.886851 0.759372 0.703867 0.025 Uiso calc U P R 0.457(4) A 2
C C46A 1.026(2) 0.743(4) 0.6753(11) 0.026(9) Uani d . P D 0.457(4) A 2
C C47A 1.0719(8) 0.6992(10) 0.6053(7) 0.036(3) Uani d . P D 0.457(4) A 2
H H47A 1.147339 0.701633 0.619606 0.043 Uiso calc U P R 0.457(4) A 2
C C48A 1.0062(7) 0.6526(9) 0.5157(7) 0.030(2) Uani d . P D 0.457(4) A 2
H H48A 1.037853 0.626333 0.468143 0.036 Uiso calc U P R 0.457(4) A 2
O O2A 1.0992(18) 0.784(3) 0.7609(10) 0.048(6) Uani d . P D 0.457(4) A 2
C C49A 1.0585(9) 0.8347(10) 0.8343(8) 0.036(3) Uani d . P D 0.457(4) A 2
H H49D 1.014449 0.887589 0.812007 0.054 Uiso calc U P R 0.457(4) A 2
H H49E 1.118247 0.865276 0.890946 0.054 Uiso calc U P R 0.457(4) A 2
H H49F 1.015107 0.785994 0.850079 0.054 Uiso calc U P R 0.457(4) A 2
S S1 0.7435(2) 0.89399(18) 0.8881(2) 0.0239(5) Uani d . P D 0.543(4) A 1
F F1 0.9272(6) 0.8746(7) 0.8593(6) 0.069(2) Uani d . P D 0.543(4) A 1
F F2 0.8510(6) 1.0036(6) 0.8174(7) 0.058(2) Uani d . P D 0.543(4) A 1
F F3 0.7917(8) 0.8464(7) 0.7331(5) 0.075(2) Uani d . P D 0.543(4) A 1
O O3 0.7421(6) 0.7934(5) 0.8967(6) 0.046(2) Uani d . P D 0.543(4) A 1
O O4 0.6454(8) 0.9276(11) 0.8332(9) 0.034(2) Uani d . P D 0.543(4) A 1
O O5 0.7925(10) 0.9659(8) 0.9743(7) 0.057(3) Uani d . P D 0.543(4) A 1
C C50 0.8318(9) 0.9036(8) 0.8183(8) 0.045(2) Uani d . P D 0.543(4) A 1
S S1A 0.7664(4) 0.9059(3) 0.8463(5) 0.0673(16) Uani d . P D 0.457(4) A 2
F F1A 0.8153(13) 0.9677(13) 1.0250(11) 0.099(5) Uani d . P D 0.457(4) A 2
F F2A 0.8219(6) 1.0839(5) 0.9539(6) 0.050(2) Uani d . P D 0.457(4) A 2
F F3A 0.9452(5) 0.9775(6) 0.9718(5) 0.0465(19) Uani d . P D 0.457(4) A 2
O O3A 0.7982(8) 0.8087(6) 0.8452(10) 0.069(4) Uani d . P D 0.457(4) A 2
O O4A 0.8077(15) 0.9497(15) 0.7763(12) 0.110(6) Uani d . P D 0.457(4) A 2
O O5A 0.6600(12) 0.9243(16) 0.829(2) 0.106(8) Uani d . P D 0.457(4) A 2
C C50A 0.8463(10) 0.9890(9) 0.9526(10) 0.052(3) Uani d . P D 0.457(4) A 2
O O1S 1.000(6) 1.012(2) 0.499(4) 0.041(4) Uani d . P . 0.5 B -1
C C1S 1.0206(10) 1.0307(9) 0.4220(10) 0.048(3) Uani d . P . 0.5 B -1
H H1SA 1.078312 1.085869 0.443013 0.057 Uiso calc U P R 0.5 B -1
H H1SB 0.956089 1.054004 0.380823 0.057 Uiso calc U P R 0.5 B -1
C C2S 1.054(3) 0.939(4) 0.365(3) 0.050(7) Uani d . P . 0.5 B -1
H H2SA 0.991062 0.891577 0.328188 0.075 Uiso calc U P R 0.5 B -1
H H2SB 1.105657 0.905035 0.407706 0.075 Uiso calc U P R 0.5 B -1
H H2SC 1.08673 0.959907 0.320814 0.075 Uiso calc U P R 0.5 B -1
C C3S 0.9663(10) 1.0931(9) 0.5553(10) 0.050(3) Uani d . P . 0.5 B -1
H H3SA 0.900912 1.116329 0.515289 0.06 Uiso calc U P R 0.5 B -1
H H3SB 1.022564 1.149793 0.578283 0.06 Uiso calc U P R 0.5 B -1
C C4S 0.945(4) 1.067(4) 0.635(4) 0.066(12) Uani d . P . 0.5 B -1
H H4SA 0.890111 1.010546 0.613078 0.099 Uiso calc U P R 0.5 B -1
H H4SB 0.919687 1.125762 0.67012 0.099 Uiso calc U P R 0.5 B -1
H H4SC 1.010567 1.048247 0.677232 0.099 Uiso calc U P R 0.5 B -1
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
C1 Au1 C28 . 177.42(17)
C39 O1 C42 . 117.2(4)
C1 N1 C2 . 111.2(3)
C1 N1 C4 . 121.5(4)
C2 N1 C4 . 127.3(4)
C1 N2 C3 . 111.2(3)
C1 N2 C16 . 123.5(3)
C3 N2 C16 . 124.9(3)
C35 N3 C31 . 119.6(4)
C35 N3 C28 . 122.7(4)
C31 N3 C28 . 117.7(4)
N2 C1 N1 . 104.4(3)
N2 C1 Au1 . 130.7(3)
N1 C1 Au1 . 124.9(3)
C3 C2 N1 . 106.4(4)
C3 C2 H2 . 126.8
N1 C2 H2 . 126.8
C2 C3 N2 . 106.8(4)
C2 C3 H3 . 126.6
N2 C3 H3 . 126.6
C9 C4 C5 . 123.7(5)
C9 C4 N1 . 118.9(5)
C5 C4 N1 . 117.3(4)
C6 C5 C4 . 116.5(6)
C6 C5 C10 . 120.5(6)
C4 C5 C10 . 123.0(5)
C7 C6 C5 . 121.6(7)
C7 C6 H6 . 119.2
C5 C6 H6 . 119.2
C6 C7 C8 . 120.8(6)
C6 C7 H7 . 119.6
C8 C7 H7 . 119.6
C7 C8 C9 . 121.7(6)
C7 C8 H8 . 119.1
C9 C8 H8 . 119.1
C4 C9 C8 . 115.6(6)
C4 C9 C13 . 122.6(5)
C8 C9 C13 . 121.8(5)
C5 C10 C12 . 111.3(6)
C5 C10 C11 . 111.5(6)
C12 C10 C11 . 111.3(5)
C5 C10 H10 . 107.5
C12 C10 H10 . 107.5
C11 C10 H10 . 107.5
C10 C11 H11A . 109.5
C10 C11 H11B . 109.5
H11A C11 H11B . 109.5
C10 C11 H11C . 109.5
H11A C11 H11C . 109.5
H11B C11 H11C . 109.5
C10 C12 H12A . 109.5
C10 C12 H12B . 109.5
H12A C12 H12B . 109.5
C10 C12 H12C . 109.5
H12A C12 H12C . 109.5
H12B C12 H12C . 109.5
C9 C13 C15 . 111.3(6)
C9 C13 C14 . 110.8(7)
C15 C13 C14 . 110.5(5)
C9 C13 H13 . 108.0
C15 C13 H13 . 108.0
C14 C13 H13 . 108.0
C13 C14 H14A . 109.5
C13 C14 H14B . 109.5
H14A C14 H14B . 109.5
C13 C14 H14C . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
C13 C15 H15A . 109.5
C13 C15 H15B . 109.5
H15A C15 H15B . 109.5
C13 C15 H15C . 109.5
H15A C15 H15C . 109.5
H15B C15 H15C . 109.5
C17 C16 C21 . 123.1(4)
C17 C16 N2 . 118.0(4)
C21 C16 N2 . 118.9(4)
C18 C17 C16 . 117.5(5)
C18 C17 C22 . 121.0(5)
C16 C17 C22 . 121.6(4)
C19 C18 C17 . 120.8(6)
C19 C18 H18 . 119.6
C17 C18 H18 . 119.6
C20 C19 C18 . 120.8(5)
C20 C19 H19 . 119.6
C18 C19 H19 . 119.6
C19 C20 C21 . 121.2(5)
C19 C20 H20 . 119.4
C21 C20 H20 . 119.4
C16 C21 C20 . 116.7(5)
C16 C21 C25 . 122.0(4)
C20 C21 C25 . 121.3(5)
C23 C22 C17 . 111.5(6)
C23 C22 C24 . 111.1(5)
C17 C22 C24 . 112.1(5)
C23 C22 H22 . 107.3
C17 C22 H22 . 107.3
C24 C22 H22 . 107.3
C22 C23 H23A . 109.5
C22 C23 H23B . 109.5
H23A C23 H23B . 109.5
C22 C23 H23C . 109.5
H23A C23 H23C . 109.5
H23B C23 H23C . 109.5
C22 C24 H24A . 109.5
C22 C24 H24B . 109.5
H24A C24 H24B . 109.5
C22 C24 H24C . 109.5
H24A C24 H24C . 109.5
H24B C24 H24C . 109.5
C21 C25 C27 . 112.1(5)
C21 C25 C26 . 109.7(6)
C27 C25 C26 . 110.3(5)
C21 C25 H25 . 108.2
C27 C25 H25 . 108.2
C26 C25 H25 . 108.2
C25 C26 H26A . 109.5
C25 C26 H26B . 109.5
H26A C26 H26B . 109.5
C25 C26 H26C . 109.5
H26A C26 H26C . 109.5
H26B C26 H26C . 109.5
C25 C27 H27A . 109.5
C25 C27 H27B . 109.5
H27A C27 H27B . 109.5
C25 C27 H27C . 109.5
H27A C27 H27C . 109.5
H27B C27 H27C . 109.5
C29 C28 N3 . 108.3(4)
C29 C28 Au1 . 107.8(3)
N3 C28 Au1 . 115.6(3)
C29 C28 H28 . 108.3
N3 C28 H28 . 108.3
Au1 C28 H28 . 108.3
C30 C29 C28 . 125.5(5)
C30 C29 H29 . 117.2
C28 C29 H29 . 117.2
C29 C30 C43A . 116.4(8)
C29 C30 C36 . 121.6(5)
C43A C30 C36 . 122.0(8)
C29 C30 C43 . 126.1(7)
C36 C30 C43 . 112.1(7)
N3 C31 C32 . 121.5(6)
N3 C31 H31 . 119.3
C32 C31 H31 . 119.3
C33 C32 C31 . 119.5(5)
C33 C32 H32 . 120.3
C31 C32 H32 . 120.3
C32 C33 C34 . 118.9(5)
C32 C33 H33 . 120.6
C34 C33 H33 . 120.6
C33 C34 C35 . 119.2(5)
C33 C34 H34 . 120.4
C35 C34 H34 . 120.4
N3 C35 C34 . 121.3(5)
N3 C35 H35 . 119.3
C34 C35 H35 . 119.3
C36 C41 C40 . 122.0(5)
C36 C41 H41 . 119.0
C40 C41 H41 . 119.0
C41 C36 C37 . 116.2(5)
C41 C36 C30 . 122.2(5)
C37 C36 C30 . 121.4(5)
C38 C37 C36 . 123.0(6)
C38 C37 H37 . 118.5
C36 C37 H37 . 118.5
C37 C38 C39 . 120.0(6)
C37 C38 H38 . 120.0
C39 C38 H38 . 120.0
O1 C39 C38 . 115.8(5)
O1 C39 C40 . 125.5(5)
C38 C39 C40 . 118.7(5)
C39 C40 C41 . 120.0(5)
C39 C40 H40 . 120.0
C41 C40 H40 . 120.0
O1 C42 H42A . 109.5
O1 C42 H42B . 109.5
H42A C42 H42B . 109.5
O1 C42 H42C . 109.5
H42A C42 H42C . 109.5
H42B C42 H42C . 109.5
C48 C43 C44 . 117.1(10)
C48 C43 C30 . 126.8(15)
C44 C43 C30 . 116.0(15)
C45 C44 C43 . 122.1(10)
C45 C44 H44 . 119.0
C43 C44 H44 . 119.0
C46 C45 C44 . 119.3(11)
C46 C45 H45 . 120.4
C44 C45 H45 . 120.4
C45 C46 O2 . 127.(2)
C45 C46 C47 . 119.9(9)
O2 C46 C47 . 113.(2)
C48 C47 C46 . 119.7(10)
C48 C47 H47 . 120.1
C46 C47 H47 . 120.1
C43 C48 C47 . 121.7(9)
C43 C48 H48 . 119.1
C47 C48 H48 . 119.1
C46 O2 C49 . 114.5(18)
O2 C49 H49A . 109.5
O2 C49 H49B . 109.5
H49A C49 H49B . 109.5
O2 C49 H49C . 109.5
H49A C49 H49C . 109.5
H49B C49 H49C . 109.5
C48A C43A C44A . 116.0(12)
C48A C43A C30 . 117.0(14)
C44A C43A C30 . 125.(2)
C45A C44A C43A . 122.7(10)
C45A C44A H44A . 118.7
C43A C44A H44A . 118.7
C46A C45A C44A . 119.1(12)
C46A C45A H45A . 120.4
C44A C45A H45A . 120.4
O2A C46A C45A . 126.(2)
O2A C46A C47A . 113.(2)
C45A C46A C47A . 119.9(11)
C48A C47A C46A . 119.3(11)
C48A C47A H47A . 120.4
C46A C47A H47A . 120.4
C43A C48A C47A . 122.8(11)
C43A C48A H48A . 118.6
C47A C48A H48A . 118.6
C46A O2A C49A . 117.(2)
O2A C49A H49D . 109.5
O2A C49A H49E . 109.5
H49D C49A H49E . 109.5
O2A C49A H49F . 109.5
H49D C49A H49F . 109.5
H49E C49A H49F . 109.5
O3 S1 O5 . 114.9(6)
O3 S1 O4 . 117.4(7)
O5 S1 O4 . 111.1(8)
O3 S1 C50 . 105.3(5)
O5 S1 C50 . 103.4(6)
O4 S1 C50 . 102.7(6)
F3 C50 F1 . 108.9(9)
F3 C50 F2 . 112.9(10)
F1 C50 F2 . 104.7(9)
F3 C50 S1 . 110.0(8)
F1 C50 S1 . 110.5(8)
F2 C50 S1 . 109.7(7)
O5A S1A O3A . 121.0(10)
O5A S1A O4A . 107.7(13)
O3A S1A O4A . 108.5(9)
O5A S1A C50A . 110.3(12)
O3A S1A C50A . 109.3(7)
O4A S1A C50A . 97.5(9)
C50A F3A F3A 2_777 145.8(11)
F3A C50A F2A . 114.4(10)
F3A C50A F1A . 107.3(12)
F2A C50A F1A . 102.5(11)
F3A C50A S1A . 113.6(9)
F2A C50A S1A . 111.1(9)
F1A C50A S1A . 107.0(12)
C1S O1S C3S . 116.(2)
O1S C1S C2S . 113.(2)
O1S C1S H1SA . 109.1
C2S C1S H1SA . 109.1
O1S C1S H1SB . 109.1
C2S C1S H1SB . 109.1
H1SA C1S H1SB . 107.8
C1S C2S H2SA . 109.5
C1S C2S H2SB . 109.5
H2SA C2S H2SB . 109.5
C1S C2S H2SC . 109.5
H2SA C2S H2SC . 109.5
H2SB C2S H2SC . 109.5
O1S C3S C4S . 113.(3)
O1S C3S H3SA . 109.0
C4S C3S H3SA . 109.0
O1S C3S H3SB . 109.0
C4S C3S H3SB . 109.0
H3SA C3S H3SB . 107.8
C3S C4S H4SA . 109.5
C3S C4S H4SB . 109.5
H4SA C4S H4SB . 109.5
C3S C4S H4SC . 109.5
H4SA C4S H4SC . 109.5
H4SB C4S H4SC . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Au1 C1 . 2.005(4)
Au1 C28 . 2.067(5)
O1 C39 . 1.365(7)
O1 C42 . 1.416(7)
N1 C1 . 1.353(5)
N1 C2 . 1.384(5)
N1 C4 . 1.440(5)
N2 C1 . 1.349(5)
N2 C3 . 1.383(5)
N2 C16 . 1.439(5)
N3 C35 . 1.332(7)
N3 C31 . 1.339(6)
N3 C28 . 1.516(6)
C2 C3 . 1.344(6)
C2 H2 . 0.95
C3 H3 . 0.95
C4 C9 . 1.387(7)
C4 C5 . 1.401(8)
C5 C6 . 1.398(7)
C5 C10 . 1.497(9)
C6 C7 . 1.344(12)
C6 H6 . 0.95
C7 C8 . 1.364(12)
C7 H7 . 0.95
C8 C9 . 1.412(8)
C8 H8 . 0.95
C9 C13 . 1.500(9)
C10 C12 . 1.539(8)
C10 C11 . 1.539(10)
C10 H10 . 1.0
C11 H11A . 0.98
C11 H11B . 0.98
C11 H11C . 0.98
C12 H12A . 0.98
C12 H12B . 0.98
C12 H12C . 0.98
C13 C15 . 1.523(9)
C13 C14 . 1.540(9)
C13 H13 . 1.0
C14 H14A . 0.98
C14 H14B . 0.98
C14 H14C . 0.98
C15 H15A . 0.98
C15 H15B . 0.98
C15 H15C . 0.98
C16 C17 . 1.397(7)
C16 C21 . 1.397(6)
C17 C18 . 1.389(7)
C17 C22 . 1.516(8)
C18 C19 . 1.375(9)
C18 H18 . 0.95
C19 C20 . 1.371(10)
C19 H19 . 0.95
C20 C21 . 1.398(7)
C20 H20 . 0.95
C21 C25 . 1.509(8)
C22 C23 . 1.509(9)
C22 C24 . 1.532(10)
C22 H22 . 1.0
C23 H23A . 0.98
C23 H23B . 0.98
C23 H23C . 0.98
C24 H24A . 0.98
C24 H24B . 0.98
C24 H24C . 0.98
C25 C27 . 1.528(8)
C25 C26 . 1.537(10)
C25 H25 . 1.0
C26 H26A . 0.98
C26 H26B . 0.98
C26 H26C . 0.98
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 C29 . 1.495(7)
C28 H28 . 1.0
C29 C30 . 1.342(8)
C29 H29 . 0.95
C30 C43A . 1.418(16)
C30 C36 . 1.502(7)
C30 C43 . 1.552(13)
C31 C32 . 1.372(7)
C31 H31 . 0.95
C32 C33 . 1.371(9)
C32 H32 . 0.95
C33 C34 . 1.377(7)
C33 H33 . 0.95
C34 C35 . 1.380(7)
C34 H34 . 0.95
C35 H35 . 0.95
C41 C36 . 1.369(7)
C41 C40 . 1.390(7)
C41 H41 . 0.95
C36 C37 . 1.381(8)
C37 C38 . 1.364(10)
C37 H37 . 0.95
C38 C39 . 1.371(8)
C38 H38 . 0.95
C39 C40 . 1.375(7)
C40 H40 . 0.95
C42 H42A . 0.98
C42 H42B . 0.98
C42 H42C . 0.98
C43 C48 . 1.38(2)
C43 C44 . 1.41(2)
C44 C45 . 1.392(11)
C44 H44 . 0.95
C45 C46 . 1.36(3)
C45 H45 . 0.95
C46 O2 . 1.368(11)
C46 C47 . 1.42(3)
C47 C48 . 1.382(11)
C47 H47 . 0.95
C48 H48 . 0.95
O2 C49 . 1.45(2)
C49 H49A . 0.98
C49 H49B . 0.98
C49 H49C . 0.98
C43A C48A . 1.37(2)
C43A C44A . 1.41(2)
C44A C45A . 1.388(11)
C44A H44A . 0.95
C45A C46A . 1.36(3)
C45A H45A . 0.95
C46A O2A . 1.359(14)
C46A C47A . 1.41(3)
C47A C48A . 1.380(12)
C47A H47A . 0.95
C48A H48A . 0.95
O2A C49A . 1.43(2)
C49A H49D . 0.98
C49A H49E . 0.98
C49A H49F . 0.98
S1 O3 . 1.398(7)
S1 O5 . 1.420(9)
S1 O4 . 1.447(10)
S1 C50 . 1.815(10)
F1 C50 . 1.328(12)
F2 C50 . 1.380(12)
F3 C50 . 1.305(13)
S1A O5A . 1.383(15)
S1A O3A . 1.388(8)
S1A O4A . 1.542(15)
S1A C50A . 1.776(12)
F1A C50A . 1.363(16)
F2A C50A . 1.330(13)
F3A C50A . 1.267(13)
F3A F3A 2_777 1.484(14)
O1S C1S . 1.35(4)
O1S C3S . 1.41(3)
C1S C2S . 1.52(6)
C1S H1SA . 0.99
C1S H1SB . 0.99
C2S H2SA . 0.98
C2S H2SB . 0.98
C2S H2SC . 0.98
C3S C4S . 1.43(6)
C3S H3SA . 0.99
C3S H3SB . 0.99
C4S H4SA . 0.98
C4S H4SB . 0.98
C4S H4SC . 0.98
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_site_symmetry_1
_geom_torsion
C3 N2 C1 N1 . -0.9(4)
C16 N2 C1 N1 . -173.9(4)
C3 N2 C1 Au1 . -180.0(3)
C16 N2 C1 Au1 . 7.0(6)
C2 N1 C1 N2 . 0.6(4)
C4 N1 C1 N2 . -179.4(4)
C2 N1 C1 Au1 . 179.8(3)
C4 N1 C1 Au1 . -0.3(6)
C1 N1 C2 C3 . -0.2(5)
C4 N1 C2 C3 . 179.9(4)
N1 C2 C3 N2 . -0.4(5)
C1 N2 C3 C2 . 0.8(5)
C16 N2 C3 C2 . 173.7(4)
C1 N1 C4 C9 . -87.5(6)
C2 N1 C4 C9 . 92.5(6)
C1 N1 C4 C5 . 89.1(5)
C2 N1 C4 C5 . -90.9(6)
C9 C4 C5 C6 . -0.8(9)
N1 C4 C5 C6 . -177.3(6)
C9 C4 C5 C10 . 178.9(6)
N1 C4 C5 C10 . 2.4(8)
C4 C5 C6 C7 . 1.2(11)
C10 C5 C6 C7 . -178.5(7)
C5 C6 C7 C8 . -0.3(13)
C6 C7 C8 C9 . -1.0(12)
C5 C4 C9 C8 . -0.4(9)
N1 C4 C9 C8 . 176.0(5)
C5 C4 C9 C13 . -178.7(6)
N1 C4 C9 C13 . -2.3(8)
C7 C8 C9 C4 . 1.3(10)
C7 C8 C9 C13 . 179.6(7)
C6 C5 C10 C12 . -58.0(8)
C4 C5 C10 C12 . 122.3(6)
C6 C5 C10 C11 . 66.9(8)
C4 C5 C10 C11 . -112.7(7)
C4 C9 C13 C15 . -120.7(7)
C8 C9 C13 C15 . 61.0(9)
C4 C9 C13 C14 . 115.8(6)
C8 C9 C13 C14 . -62.4(8)
C1 N2 C16 C17 . 86.3(5)
C3 N2 C16 C17 . -85.8(5)
C1 N2 C16 C21 . -93.1(5)
C3 N2 C16 C21 . 94.8(5)
C21 C16 C17 C18 . -1.3(7)
N2 C16 C17 C18 . 179.3(4)
C21 C16 C17 C22 . 178.3(5)
N2 C16 C17 C22 . -1.1(7)
C16 C17 C18 C19 . 1.1(8)
C22 C17 C18 C19 . -178.4(5)
C17 C18 C19 C20 . -0.4(8)
C18 C19 C20 C21 . -0.3(8)
C17 C16 C21 C20 . 0.6(7)
N2 C16 C21 C20 . 180.0(4)
C17 C16 C21 C25 . -177.5(5)
N2 C16 C21 C25 . 1.9(7)
C19 C20 C21 C16 . 0.2(8)
C19 C20 C21 C25 . 178.3(5)
C18 C17 C22 C23 . 62.3(7)
C16 C17 C22 C23 . -117.2(6)
C18 C17 C22 C24 . -63.0(7)
C16 C17 C22 C24 . 117.5(5)
C16 C21 C25 C27 . -128.4(6)
C20 C21 C25 C27 . 53.7(8)
C16 C21 C25 C26 . 108.8(6)
C20 C21 C25 C26 . -69.2(7)
C35 N3 C28 C29 . 113.9(5)
C31 N3 C28 C29 . -66.7(6)
C35 N3 C28 Au1 . -7.2(6)
C31 N3 C28 Au1 . 172.3(4)
N3 C28 C29 C30 . 136.8(5)
Au1 C28 C29 C30 . -97.5(5)
C28 C29 C30 C43A . 175.9(17)
C28 C29 C30 C36 . -2.0(7)
C28 C29 C30 C43 . 172.2(17)
C35 N3 C31 C32 . 1.3(9)
C28 N3 C31 C32 . -178.2(5)
N3 C31 C32 C33 . -0.7(10)
C31 C32 C33 C34 . -0.3(9)
C32 C33 C34 C35 . 0.6(8)
C31 N3 C35 C34 . -0.9(7)
C28 N3 C35 C34 . 178.5(4)
C33 C34 C35 N3 . -0.1(8)
C40 C41 C36 C37 . 0.1(10)
C40 C41 C36 C30 . 176.0(5)
C29 C30 C36 C41 . 66.0(7)
C43A C30 C36 C41 . -111.8(19)
C43 C30 C36 C41 . -109.0(15)
C29 C30 C36 C37 . -118.3(8)
C43A C30 C36 C37 . 64.(2)
C43 C30 C36 C37 . 66.7(17)
C41 C36 C37 C38 . -0.5(16)
C30 C36 C37 C38 . -176.4(10)
C36 C37 C38 C39 . 2.3(18)
C42 O1 C39 C38 . 179.8(7)
C42 O1 C39 C40 . -0.1(8)
C37 C38 C39 O1 . 176.3(9)
C37 C38 C39 C40 . -3.7(14)
O1 C39 C40 C41 . -176.7(5)
C38 C39 C40 C41 . 3.4(9)
C36 C41 C40 C39 . -1.6(8)
C29 C30 C43 C48 . -140.0(17)
C36 C30 C43 C48 . 35.(3)
C29 C30 C43 C44 . 41.(3)
C36 C30 C43 C44 . -144.0(15)
C48 C43 C44 C45 . 5.(3)
C30 C43 C44 C45 . -176.2(13)
C43 C44 C45 C46 . -2.(3)
C44 C45 C46 O2 . -180.(2)
C44 C45 C46 C47 . -1.(4)
C45 C46 C47 C48 . 1.(4)
O2 C46 C47 C48 . 179.6(18)
C44 C43 C48 C47 . -5.(3)
C30 C43 C48 C47 . 176.1(17)
C46 C47 C48 C43 . 3.(3)
C45 C46 O2 C49 . -4.(4)
C47 C46 O2 C49 . 177.3(19)
C29 C30 C43A C48A . 150.5(18)
C36 C30 C43A C48A . -32.(3)
C29 C30 C43A C44A . -45.(3)
C36 C30 C43A C44A . 132.8(17)
C48A C43A C44A C45A . -3.(3)
C30 C43A C44A C45A . -167.9(17)
C43A C44A C45A C46A . 4.(3)
C44A C45A C46A O2A . -178.(4)
C44A C45A C46A C47A . -4.(5)
O2A C46A C47A C48A . 178.(3)
C45A C46A C47A C48A . 4.(5)
C44A C43A C48A C47A . 3.(3)
C30 C43A C48A C47A . 168.8(17)
C46A C47A C48A C43A . -3.(3)
C45A C46A O2A C49A . -9.(6)
C47A C46A O2A C49A . 177.(3)
O3 S1 C50 F3 . 64.0(9)
O5 S1 C50 F3 . -175.1(9)
O4 S1 C50 F3 . -59.5(10)
O3 S1 C50 F1 . -56.3(9)
O5 S1 C50 F1 . 64.6(9)
O4 S1 C50 F1 . -179.7(9)
O3 S1 C50 F2 . -171.3(8)
O5 S1 C50 F2 . -50.3(10)
O4 S1 C50 F2 . 65.3(10)
F3A F3A C50A F2A 2_777 34.(3)
F3A F3A C50A F1A 2_777 -79.(2)
F3A F3A C50A S1A 2_777 163.2(15)
O5A S1A C50A F3A . -178.6(14)
O3A S1A C50A F3A . 46.0(13)
O4A S1A C50A F3A . -66.6(12)
O5A S1A C50A F2A . -47.9(15)
O3A S1A C50A F2A . 176.7(10)
O4A S1A C50A F2A . 64.1(11)
O5A S1A C50A F1A . 63.2(15)
O3A S1A C50A F1A . -72.1(12)
O4A S1A C50A F1A . 175.2(10)
C3S O1S C1S C2S . -179.(4)
C1S O1S C3S C4S . 180.(4)
