#------------------------------------------------------------------------------
#$Date: 2020-12-10 07:33:35 +0200 (Thu, 10 Dec 2020) $
#$Revision: 259757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559738.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_1559738
loop_
_publ_author_name
'Li, Qinzhen'
'Yang, Sha'
'Chen, Tao'
'Jin, Shan'
'Chai, Jinsong'
'Zhang, Hui'
'Zhu, Manzhou'
_publ_section_title
;
 Structure determination of a metastable
 Au₂₂(SAdm)₁₆ nanocluster and its spontaneous
 transformation into Au₂₁(SAdm)₁₅.
;
_journal_issue                   46
_journal_name_full               Nanoscale
_journal_page_first              23694
_journal_page_last               23699
_journal_paper_doi               10.1039/d0nr07124b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C160 H240 Au22 S16'
_chemical_formula_sum            'C160 H240 Au22 S16'
_chemical_formula_weight         7009.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.356(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3688(16)
_cell_length_b                   32.3268(9)
_cell_length_c                   36.999(2)
_cell_measurement_reflns_used    3374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.00
_cell_measurement_theta_min      7.37
_cell_volume                     19417(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            112810
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.716
_diffrn_reflns_theta_min         3.938
_exptl_absorpt_coefficient_mu    32.258
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       block
_exptl_crystal_F_000             12776
_refine_diff_density_max         9.370
_refine_diff_density_min         -5.685
_refine_diff_density_rms         0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         35378
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26259
_reflns_number_total             35378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr07124b2.cif
_cod_data_source_block           1
_cod_database_code               1559738
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C60-C040 = C60-C128
 1.52 with sigma of 0.01
 C040-C128
 2.55 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C116) = Uanis(C58)
Uanis(C03P) = Uanis(C02Z) = Uanis(C53)
Uanis(C046) = Uanis(C06F) = Uanis(C04G) = Uanis(C21)
Uanis(C01B) = Uanis(C059) = Uanis(C06H) = Uanis(C01Z) = Uanis(C109) = Uanis(C74)
Uanis(C035) = Uanis(C71) = Uanis(C051) = Uanis(C031) = Uanis(C3AA) = Uanis(C4AA)
Uanis(C05N) = Uanis(C126) = Uanis(C022) = Uanis(C02M) = Uanis(C26) = Uanis(C04V)
Uanis(C42) = Uanis(C34) = Uanis(C01Q) = Uanis(C01X) = Uanis(C03J) = Uanis(C9AA)
= Uanis(C037) = Uanis(C18)
Uanis(C191) = Uanis(C05C) = Uanis(C03C) = Uanis(C47)
Uanis(C01A) = Uanis(C20) = Uanis(C02L) = Uanis(C29) = Uanis(C034)
Uanis(C053) = Uanis(C5AA) = Uanis(C02S) = Uanis(C44)
Uanis(C01M) = Uanis(C042) = Uanis(C2AA) = Uanis(C04Y) = Uanis(C020) =
Uanis(C02N)
Uanis(C05T) = Uanis(C04S) = Uanis(C02R) = Uanis(C70)
Uanis(C03K) = Uanis(C02U) = Uanis(C04J) = Uanis(C026)
Uanis(C023) = Uanis(C06B) = Uanis(C01G) = Uanis(C63) = Uanis(C60)
Uanis(C37) = Uanis(C191) = Uanis(C67) = Uanis(C1AA) = Uanis(C05C)
Uanis(C71) = Uanis(C051) = Uanis(C031) = Uanis(C3AA) = Uanis(C04D)
Uanis(C7AA) = Uanis(C5AA) = Uanis(C053) = Uanis(C44) = Uanis(C062)
Uanis(C63) = Uanis(C01G) = Uanis(C60) = Uanis(C040)
4.a Ternary CH refined with riding coordinates:
 C019(H019), C01X(H01Z), C026(H026), C02M(H02M), C02R(H02R), C02Z(H02Z),
 C033(H033), C037(H037), C03B(H03G), C03C(H03H), C03G(H03K), C03I(H03N),
 C03X(H03), C042(H042), C04E(H04K), C04G(H04L), C04V(H04V), C04Y(H04Y),
 C051(H051), C059(H059), C05C(H05I), C05E(H05L), C05U(H05U), C06B(H06G),
 C06F(H06H), C20(H20), C43(H43), C58(H58), C60(H60), C74(H74), C81(H81),
 C84(H84), C98(H98), C99(H99), C108(H108), C109(H109), C28(H28), C29(H29),
 C32(H32), C44(H44), C52(H52), C67(H67), C6AA(H6AA), C4AA(H4AA), C94(H94),
 C103(H103), C42(H42), C54(H54)
4.b Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01A(H01C,H01D), C01B(H01E,H01F), C01I(H01G,H01H), C01K(H01I,
 H01J), C01M(H01K,H01L), C01O(H01M,H01N), C01Q(H01O,H01P), C01R(H01Q,H01R),
 C01S(H01S,H01T), C01U(H01U,H01V), C01V(H01W,H01X), C01W(H01Y,H), C020(H02A,
 H02B), C022(H02C,H02D), C023(H02E,H02F), C028(H02G,H02H), C02D(H02I,H02J),
 C02L(H02K,H02L), C02S(H02N,H02O), C02U(H02P,H02Q), C02W(H02S,H02T), C031(H03A,
 H03B), C034(H03C,H03D), C035(H03E,H03F), C03D(H03I,H03J), C03H(H03L,H03M),
 C03J(H03O,H03P), C03K(H03Q,H03R), C03M(H03S,H03T), C03P(H03U,H03V), C03R(H03W,
 H03X), C03T(H03Y,HA), C03V(H03Z,HB), C040(H04A,H04B), C045(H04C,H04D),
 C046(H04E,H04F), C04C(H04G,H04H), C04D(H04I,H04J), C04J(H04M,H04N), C04S(H04O,
 H04P), C04T(H04Q,H04R), C04U(H04S,H04T), C053(H05A,H05B), C058(H05C,H05D),
 C05A(H05E,H05F), C05B(H05G,H05H), C05D(H05J,H05K), C05G(H05M,H05N), C05N(H05O,
 H05P), C05Y(H05Q,H05R), C05Z(H05S,H05T), C061(H06A,H06B), C062(H06C,H06D),
 C066(H06E,H06F), C06H(H06I,H06J), C18(H18A,H18B), C0AA(H0AA,H0AB), C26(H26A,
 H26B), C31(H31A,H31B), C36(H36A,H36B), C48(H48A,H48B), C56(H56A,H56B),
 C63(H63A,H63B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C73(H73A,H73B), C85(H85A,H85B), C86(H86A,H86B), C92(H92A,H92B), C116(H11A,
 H11B), C126(H12A,H12B), C128(H12C,H12D), C133(H13A,H13B), C136(H13C,H13D),
 C163(H16A,H16B), C198(H19A,H19B), C17(H17A,H17B), C37(H37A,H37B), C47(H47A,
 H47B), C2AA(H2AA,H2AB), C65(H65A,H65B), C71(H71A,H71B), C72(H72A,H72B),
 C1AA(H1AA,H1AB), C100(H10A,H10B), C191(H19C,H19D), C7AA(H7AA,H7AB), C34(H34A,
 H34B), C41(H41A,H41B), C9AA(H9AA,H9AB), C8AA(H8AA,H8AB), C55(H55A,H55B),
 C0BA(H0BA,H0BB)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Au01 Au 0.16561(4) 0.20406(2) 0.32263(2) 0.02077(15) Uani 1 1 d . . . . .
Au02 Au 0.33896(4) 0.30948(2) 0.39877(2) 0.02165(15) Uani 1 1 d . . . . .
Au03 Au 0.22412(5) 0.28524(2) 0.33151(2) 0.02283(15) Uani 1 1 d . . . . .
Au04 Au 0.34357(4) 0.34454(2) 0.33320(2) 0.02109(15) Uani 1 1 d . . . . .
Au05 Au 0.28497(5) 0.30106(2) 0.26355(2) 0.02296(15) Uani 1 1 d . . . . .
Au06 Au 0.21252(4) 0.35579(2) 0.37253(2) 0.02220(15) Uani 1 1 d . . . . .
Au07 Au 0.12656(5) 0.27600(2) 0.26274(2) 0.02475(16) Uani 1 1 d . . . . .
Au08 Au 0.24164(5) 0.22156(2) 0.25624(2) 0.02372(15) Uani 1 1 d . . . . .
Au09 Au 0.46284(5) 0.38839(2) 0.38170(2) 0.02348(15) Uani 1 1 d . . . . .
Au0A Au 0.32859(4) 0.21862(2) 0.34119(2) 0.02497(16) Uani 1 1 d . . . . .
Au0B Au 0.22425(5) 0.23141(2) 0.39071(2) 0.02425(15) Uani 1 1 d . . . . .
Au0C Au 0.32111(5) 0.39601(2) 0.43282(2) 0.02405(15) Uani 1 1 d . . . . .
Au0D Au 0.28461(5) 0.13815(2) 0.30672(2) 0.02517(16) Uani 1 1 d . . . . .
Au0E Au 0.45608(5) 0.24216(2) 0.26618(2) 0.02551(16) Uani 1 1 d . . . . .
Au0F Au 0.51569(5) 0.29466(2) 0.35371(2) 0.02552(16) Uani 1 1 d . . . . .
Au0G Au 0.22871(5) 0.30188(2) 0.45934(2) 0.02630(16) Uani 1 1 d . . . . .
Au0H Au 0.03699(5) 0.19433(2) 0.24518(2) 0.02569(16) Uani 1 1 d . . . . .
Au0I Au 0.04718(5) 0.34791(2) 0.32106(2) 0.02843(17) Uani 1 1 d . . . . .
Au0J Au 0.37667(5) 0.21445(2) 0.44042(2) 0.02735(17) Uani 1 1 d . . . . .
Au0K Au 0.31911(5) 0.27041(2) 0.19364(2) 0.02898(17) Uani 1 1 d . . . . .
Au0L Au 0.28515(5) 0.13168(2) 0.40567(2) 0.03141(18) Uani 1 1 d . . . . .
Au0M Au 0.12694(5) 0.24505(3) 0.18324(2) 0.03615(19) Uani 1 1 d . . . . .
S00N S 0.4647(3) 0.23377(12) 0.32813(11) 0.0226(8) Uani 1 1 d . . . . .
S00O S 0.3863(3) 0.35234(12) 0.27500(11) 0.0245(8) Uani 1 1 d . . . . .
S00P S 0.3564(3) 0.43527(12) 0.38511(11) 0.0238(8) Uani 1 1 d . . . . .
S00Q S 0.0236(3) 0.18874(12) 0.30601(11) 0.0231(8) Uani 1 1 d . . . . .
S00R S 0.1622(3) 0.24044(13) 0.44407(11) 0.0276(9) Uani 1 1 d . . . . .
S00S S 0.4511(3) 0.27105(12) 0.42818(11) 0.0269(9) Uani 1 1 d . . . . .
S00T S 0.0823(3) 0.38660(12) 0.37349(11) 0.0244(8) Uani 1 1 d . . . . .
S00U S 0.5824(3) 0.35062(13) 0.38189(11) 0.0262(9) Uani 1 1 d . . . . .
S00V S 0.2922(3) 0.36096(13) 0.48369(11) 0.0272(9) Uani 1 1 d . . . . .
S00W S 0.3297(3) 0.16411(13) 0.25470(12) 0.0291(9) Uani 1 1 d . . . . .
S00X S 0.2417(3) 0.09822(13) 0.35220(12) 0.0273(9) Uani 1 1 d . . . . .
S00Y S 0.0015(3) 0.30953(12) 0.27030(13) 0.0291(9) Uani 1 1 d . . . . .
S00Z S 0.4480(3) 0.23944(13) 0.20390(11) 0.0287(9) Uani 1 1 d . . . . .
S010 S 0.3204(3) 0.15671(13) 0.46369(12) 0.0334(10) Uani 1 1 d . . . . .
S011 S 0.0539(3) 0.18463(16) 0.18573(12) 0.0358(10) Uani 1 1 d . . . . .
C018 C 0.1143(11) 0.4503(5) 0.3244(5) 0.027(4) Uani 1 1 d . . . . .
H01A H 0.085160 0.434395 0.304553 0.033 Uiso 1 1 calc R . . . .
H01B H 0.171779 0.442084 0.327254 0.033 Uiso 1 1 calc R . . . .
C019 C 0.2314(12) 0.4517(6) 0.2433(5) 0.031(4) Uani 1 1 d . . . . .
H019 H 0.173126 0.455920 0.245854 0.037 Uiso 1 1 calc R . . . .
C01A C 0.5184(12) 0.1522(6) 0.3248(6) 0.038(2) Uani 1 1 d . . . . .
H01C H 0.467522 0.143956 0.333714 0.046 Uiso 1 1 calc R . . . .
H01D H 0.507592 0.154623 0.298543 0.046 Uiso 1 1 calc R . . . .
C01B C 0.5202(15) 0.3329(6) 0.4743(6) 0.043(2) Uani 1 1 d . . . . .
H01E H 0.467771 0.347198 0.472675 0.052 Uiso 1 1 calc R . . . .
H01F H 0.548207 0.341792 0.454075 0.052 Uiso 1 1 calc R . . . .
C01E C 0.5454(10) 0.1936(6) 0.3409(5) 0.028(4) Uani 1 1 d . . . . .
C01G C -0.0264(15) 0.3474(7) 0.2326(7) 0.052(2) Uani 1 1 d . . . . .
C01I C 0.0043(11) 0.1232(6) 0.3493(5) 0.031(4) Uani 1 1 d . . . . .
H01G H -0.026321 0.142609 0.362375 0.038 Uiso 1 1 calc R . . . .
H01H H 0.062132 0.125427 0.358895 0.038 Uiso 1 1 calc R . . . .
C01K C 0.2589(11) 0.4104(6) 0.2602(5) 0.030(4) Uani 1 1 d . . . . .
H01I H 0.253980 0.410897 0.286079 0.036 Uiso 1 1 calc R . . . .
H01J H 0.223720 0.388590 0.249061 0.036 Uiso 1 1 calc R . . . .
C01M C 0.3452(13) 0.5083(5) 0.4223(5) 0.0335(18) Uani 1 1 d . . . . .
H01K H 0.330316 0.494192 0.443621 0.040 Uiso 1 1 calc R . . . .
H01L H 0.295784 0.512118 0.405130 0.040 Uiso 1 1 calc R . . . .
C01O C 0.1205(12) 0.4673(5) 0.3913(5) 0.029(4) Uani 1 1 d . . . . .
H01M H 0.094679 0.462228 0.413101 0.035 Uiso 1 1 calc R . . . .
H01N H 0.177967 0.459381 0.396264 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.4992(14) 0.2755(7) 0.1448(6) 0.0432(18) Uani 1 1 d . . . . .
H01O H 0.441324 0.280525 0.136808 0.052 Uiso 1 1 calc R . . . .
H01P H 0.512015 0.247708 0.137377 0.052 Uiso 1 1 calc R . . . .
C01R C 0.0476(14) 0.3759(7) 0.2295(5) 0.046(6) Uani 1 1 d . . . . .
H01Q H 0.094164 0.360030 0.223339 0.056 Uiso 1 1 calc R . . . .
H01R H 0.063782 0.390262 0.252292 0.056 Uiso 1 1 calc R . . . .
C01S C 0.5548(12) 0.1889(6) 0.3836(5) 0.033(4) Uani 1 1 d . . . . .
H01S H 0.570481 0.215237 0.395079 0.039 Uiso 1 1 calc R . . . .
H01T H 0.502909 0.180357 0.391248 0.039 Uiso 1 1 calc R . . . .
C01U C 0.7760(17) 0.4284(9) 0.3344(9) 0.075(9) Uani 1 1 d . . . . .
H01U H 0.804848 0.443215 0.317057 0.090 Uiso 1 1 calc R . . . .
H01V H 0.807226 0.431978 0.358304 0.090 Uiso 1 1 calc R . . . .
C01V C -0.0975(12) 0.1299(5) 0.2946(5) 0.031(4) Uani 1 1 d . . . . .
H01W H -0.129967 0.149077 0.307032 0.038 Uiso 1 1 calc R . . . .
H01X H -0.103985 0.137201 0.268923 0.038 Uiso 1 1 calc R . . . .
C01W C 0.3997(13) 0.4377(5) 0.2756(6) 0.037(5) Uani 1 1 d . . . . .
H01Y H 0.393681 0.437307 0.301372 0.045 Uiso 1 1 calc R . . . .
H H 0.457340 0.433212 0.273147 0.045 Uiso 1 1 calc R . . . .
C01X C 0.5586(14) 0.3520(7) 0.1809(6) 0.0432(18) Uani 1 1 d . . . . .
H01Z H 0.550861 0.380429 0.189038 0.052 Uiso 1 1 calc R . . . .
C01Z C 0.5057(15) 0.2862(6) 0.4721(6) 0.043(2) Uani 1 1 d . . . . .
C020 C 0.4349(13) 0.5052(5) 0.3706(5) 0.0335(18) Uani 1 1 d . . . . .
H02A H 0.474057 0.488232 0.359691 0.040 Uiso 1 1 calc R . . . .
H02B H 0.387362 0.509838 0.352543 0.040 Uiso 1 1 calc R . . . .
C022 C -0.0132(12) 0.4531(5) 0.3548(6) 0.0321(17) Uani 1 1 d . . . . .
H02C H -0.036200 0.447507 0.377226 0.039 Uiso 1 1 calc R . . . .
H02D H -0.042637 0.436391 0.335595 0.039 Uiso 1 1 calc R . . . .
C023 C -0.0388(15) 0.3220(7) 0.1957(7) 0.052(2) Uani 1 1 d . . . . .
H02E H 0.012817 0.309223 0.191488 0.063 Uiso 1 1 calc R . . . .
H02F H -0.079141 0.300282 0.197137 0.063 Uiso 1 1 calc R . . . .
C026 C 0.0116(12) 0.0593(6) 0.2924(5) 0.033(2) Uani 1 1 d . . . . .
H026 H 0.043771 0.040632 0.278833 0.039 Uiso 1 1 calc R . . . .
C027 C -0.0070(11) 0.1332(5) 0.3104(4) 0.026(4) Uani 1 1 d . . . . .
C028 C 0.4705(14) 0.1163(6) 0.4547(6) 0.043(5) Uani 1 1 d . . . . .
H02G H 0.441649 0.101104 0.434305 0.051 Uiso 1 1 calc R . . . .
H02H H 0.491427 0.141806 0.445603 0.051 Uiso 1 1 calc R . . . .
C02D C -0.0866(11) 0.2289(5) 0.1520(5) 0.030(4) Uani 1 1 d . . . . .
H02I H -0.101541 0.235708 0.175824 0.036 Uiso 1 1 calc R . . . .
H02J H -0.049249 0.250119 0.145363 0.036 Uiso 1 1 calc R . . . .
C02L C 0.5972(12) 0.1153(6) 0.3748(6) 0.038(2) Uani 1 1 d . . . . .
H02K H 0.641999 0.095866 0.380731 0.046 Uiso 1 1 calc R . . . .
H02L H 0.548578 0.103887 0.383576 0.046 Uiso 1 1 calc R . . . .
C02M C 0.1069(12) 0.4966(5) 0.3157(6) 0.0321(17) Uani 1 1 d . . . . .
H02M H 0.130557 0.502166 0.293131 0.039 Uiso 1 1 calc R . . . .
C02N C 0.4080(13) 0.4828(6) 0.4049(5) 0.0335(18) Uani 1 1 d . . . . .
C02P C 0.3013(11) 0.0498(6) 0.3510(6) 0.036(4) Uani 1 1 d . . . . .
C02R C 0.5327(15) 0.1260(6) 0.5335(6) 0.045(3) Uani 1 1 d . . . . .
H02R H 0.563162 0.141945 0.553378 0.054 Uiso 1 1 calc R . . . .
C02S C 0.1764(12) 0.0982(7) 0.1574(6) 0.043(2) Uani 1 1 d . . . . .
H02N H 0.157089 0.078403 0.138540 0.052 Uiso 1 1 calc R . . . .
H02O H 0.137991 0.121221 0.155527 0.052 Uiso 1 1 calc R . . . .
C02U C 0.0402(12) 0.1040(5) 0.2886(5) 0.033(2) Uani 1 1 d . . . . .
H02P H 0.098568 0.106047 0.297186 0.039 Uiso 1 1 calc R . . . .
H02Q H 0.031868 0.112021 0.263131 0.039 Uiso 1 1 calc R . . . .
C02W C 0.6255(11) 0.2083(6) 0.3300(6) 0.034(5) Uani 1 1 d . . . . .
H02S H 0.641004 0.234359 0.341926 0.041 Uiso 1 1 calc R . . . .
H02T H 0.619874 0.212605 0.303869 0.041 Uiso 1 1 calc R . . . .
C02Z C -0.1614(13) 0.2281(6) 0.1249(5) 0.037(3) Uani 1 1 d . . . . .
H02Z H -0.188195 0.255298 0.124387 0.044 Uiso 1 1 calc R . . . .
C031 C 0.5916(14) 0.3752(8) 0.3097(6) 0.048(2) Uani 1 1 d . . . . .
H03A H 0.588328 0.346719 0.301465 0.057 Uiso 1 1 calc R . . . .
H03B H 0.536095 0.385772 0.309513 0.057 Uiso 1 1 calc R . . . .
C033 C -0.0982(16) 0.1752(7) 0.0892(6) 0.053(7) Uani 1 1 d . . . . .
H033 H -0.083426 0.168409 0.065078 0.063 Uiso 1 1 calc R . . . .
C034 C 0.6663(12) 0.1336(6) 0.3230(6) 0.038(2) Uani 1 1 d . . . . .
H03C H 0.707189 0.112485 0.330218 0.046 Uiso 1 1 calc R . . . .
H03D H 0.661619 0.136686 0.296716 0.046 Uiso 1 1 calc R . . . .
C035 C 0.6463(14) 0.4235(7) 0.3618(6) 0.048(2) Uani 1 1 d . . . . .
H03E H 0.675628 0.425223 0.386238 0.057 Uiso 1 1 calc R . . . .
H03F H 0.591730 0.435149 0.361993 0.057 Uiso 1 1 calc R . . . .
C037 C 0.5506(14) 0.3063(6) 0.1262(6) 0.0432(18) Uani 1 1 d . . . . .
H037 H 0.536761 0.304454 0.099706 0.052 Uiso 1 1 calc R . . . .
C03B C -0.1274(11) 0.0863(5) 0.2991(6) 0.032(4) Uani 1 1 d . . . . .
H03G H -0.186030 0.084466 0.289583 0.039 Uiso 1 1 calc R . . . .
C03C C 0.2365(18) 0.2481(9) 0.0685(6) 0.060(3) Uani 1 1 d . . . . .
H03H H 0.260693 0.221310 0.063252 0.073 Uiso 1 1 calc R . . . .
C03D C 0.3268(17) 0.0771(9) 0.1581(7) 0.071(9) Uani 1 1 d . . . . .
H03I H 0.314271 0.056151 0.139389 0.085 Uiso 1 1 calc R . . . .
H03J H 0.381951 0.087287 0.156558 0.085 Uiso 1 1 calc R . . . .
C03G C 0.4580(18) 0.0617(7) 0.5164(6) 0.060(8) Uani 1 1 d . . . . .
H03K H 0.439216 0.035588 0.526102 0.072 Uiso 1 1 calc R . . . .
C03H C 0.5496(13) 0.5379(6) 0.4114(5) 0.039(5) Uani 1 1 d . . . . .
H03L H 0.588670 0.521110 0.400265 0.047 Uiso 1 1 calc R . . . .
H03M H 0.576419 0.563776 0.419036 0.047 Uiso 1 1 calc R . . . .
C03I C -0.0265(13) 0.0783(7) 0.3551(5) 0.040(5) Uani 1 1 d . . . . .
H03N H -0.019477 0.070929 0.381033 0.048 Uiso 1 1 calc R . . . .
C03J C 0.5393(14) 0.3492(6) 0.1383(6) 0.0432(18) Uani 1 1 d . . . . .
H03O H 0.483088 0.357962 0.130662 0.052 Uiso 1 1 calc R . . . .
H03P H 0.575858 0.367522 0.127160 0.052 Uiso 1 1 calc R . . . .
C03K C 0.0221(12) 0.0477(6) 0.3325(5) 0.033(2) Uani 1 1 d . . . . .
H03Q H 0.080167 0.048364 0.341981 0.039 Uiso 1 1 calc R . . . .
H03R H 0.002221 0.019776 0.335148 0.039 Uiso 1 1 calc R . . . .
C03M C 0.3927(11) 0.0564(5) 0.3470(6) 0.033(4) Uani 1 1 d . . . . .
H03S H 0.397370 0.071600 0.324757 0.039 Uiso 1 1 calc R . . . .
H03T H 0.418499 0.072703 0.367373 0.039 Uiso 1 1 calc R . . . .
C03P C -0.1053(13) 0.1538(6) 0.1662(5) 0.037(3) Uani 1 1 d . . . . .
H03U H -0.079359 0.126814 0.168914 0.044 Uiso 1 1 calc R . . . .
H03V H -0.121760 0.161860 0.189450 0.044 Uiso 1 1 calc R . . . .
C03R C 0.0036(14) 0.3833(8) 0.1615(6) 0.054(7) Uani 1 1 d . . . . .
H03W H 0.053517 0.368514 0.157961 0.065 Uiso 1 1 calc R . . . .
H03X H -0.010303 0.401832 0.141023 0.065 Uiso 1 1 calc R . . . .
C03T C -0.1156(12) 0.0749(6) 0.3386(5) 0.036(4) Uani 1 1 d . . . . .
H03Y H -0.134417 0.046740 0.341344 0.043 Uiso 1 1 calc R . . . .
HA H -0.148962 0.092967 0.351718 0.043 Uiso 1 1 calc R . . . .
C03V C -0.1388(14) 0.2182(7) 0.0870(6) 0.051(6) Uani 1 1 d . . . . .
H03Z H -0.100818 0.238762 0.079801 0.061 Uiso 1 1 calc R . . . .
HB H -0.187752 0.218132 0.069208 0.061 Uiso 1 1 calc R . . . .
C03X C 0.1139(11) 0.5126(5) 0.3815(4) 0.024(4) Uani 1 1 d . . . . .
H03 H 0.142526 0.529221 0.401372 0.029 Uiso 1 1 calc R . . . .
C03Z C 0.0547(13) 0.2514(6) 0.4316(5) 0.033(4) Uani 1 1 d . . . . .
C040 C -0.1437(15) 0.3737(7) 0.1700(6) 0.052(2) Uani 1 1 d D . . . .
H04A H -0.187989 0.354027 0.171210 0.063 Uiso 1 1 calc R . . . .
H04B H -0.159913 0.392398 0.149820 0.063 Uiso 1 1 calc R . . . .
C042 C 0.3862(13) 0.5522(6) 0.4336(5) 0.0335(18) Uani 1 1 d . . . . .
H042 H 0.347743 0.569699 0.444896 0.040 Uiso 1 1 calc R . . . .
C045 C 0.2416(14) 0.4517(7) 0.2020(6) 0.046(6) Uani 1 1 d . . . . .
H04C H 0.207396 0.430305 0.189491 0.056 Uiso 1 1 calc R . . . .
H04D H 0.224646 0.478191 0.191249 0.056 Uiso 1 1 calc R . . . .
C046 C 0.3844(14) 0.4804(6) 0.2195(6) 0.040(2) Uani 1 1 d . . . . .
H04E H 0.442136 0.476945 0.216743 0.048 Uiso 1 1 calc R . . . .
H04F H 0.366176 0.506994 0.209402 0.048 Uiso 1 1 calc R . . . .
C04A C 0.0776(12) 0.4418(5) 0.3596(5) 0.027(4) Uani 1 1 d . . . . .
C04B C 0.2128(10) 0.3918(5) 0.5033(5) 0.027(4) Uani 1 1 d . . . . .
C04C C 0.4292(15) -0.0079(8) 0.3805(7) 0.056(6) Uani 1 1 d . . . . .
H04G H 0.454064 0.008005 0.401317 0.068 Uiso 1 1 calc R . . . .
H04H H 0.458399 -0.033974 0.380225 0.068 Uiso 1 1 calc R . . . .
C04D C 0.7220(13) 0.3830(8) 0.2828(6) 0.048(2) Uani 1 1 d . . . . .
H04I H 0.751766 0.398337 0.266182 0.057 Uiso 1 1 calc R . . . .
H04J H 0.715812 0.354676 0.274224 0.057 Uiso 1 1 calc R . . . .
C04E C 0.0170(16) 0.4082(10) 0.1976(7) 0.073(10) Uani 1 1 d . . . . .
H04K H 0.059806 0.429113 0.196046 0.087 Uiso 1 1 calc R . . . .
C04G C 0.3308(13) 0.4438(6) 0.1984(6) 0.040(2) Uani 1 1 d . . . . .
H04L H 0.339148 0.443231 0.172685 0.048 Uiso 1 1 calc R . . . .
C04J C -0.0782(11) 0.0564(5) 0.2780(5) 0.033(2) Uani 1 1 d . . . . .
H04M H -0.097410 0.028335 0.280730 0.039 Uiso 1 1 calc R . . . .
H04N H -0.086338 0.063348 0.252288 0.039 Uiso 1 1 calc R . . . .
C04S C 0.3804(15) 0.0872(6) 0.4986(6) 0.045(3) Uani 1 1 d . . . . .
H04O H 0.349172 0.071221 0.479369 0.054 Uiso 1 1 calc R . . . .
H04P H 0.344652 0.093727 0.516807 0.054 Uiso 1 1 calc R . . . .
C04T C 0.2373(11) 0.2521(6) 0.1102(4) 0.031(4) Uani 1 1 d . . . . .
H04Q H 0.204183 0.230410 0.119126 0.037 Uiso 1 1 calc R . . . .
H04R H 0.293167 0.249614 0.122420 0.037 Uiso 1 1 calc R . . . .
C04U C 0.2806(14) 0.4855(6) 0.2632(6) 0.046(6) Uani 1 1 d . . . . .
H04S H 0.272222 0.485352 0.288639 0.055 Uiso 1 1 calc R . . . .
H04T H 0.263180 0.512093 0.252828 0.055 Uiso 1 1 calc R . . . .
C04V C -0.0230(12) 0.4988(5) 0.3452(5) 0.0321(17) Uani 1 1 d . . . . .
H04V H -0.081584 0.506017 0.341496 0.039 Uiso 1 1 calc R . . . .
C04Y C 0.4747(12) 0.5469(6) 0.3830(5) 0.0335(18) Uani 1 1 d . . . . .
H04Y H 0.492274 0.561529 0.362121 0.040 Uiso 1 1 calc R . . . .
C051 C 0.6395(14) 0.4019(7) 0.2840(6) 0.048(2) Uani 1 1 d . . . . .
H051 H 0.609201 0.400824 0.259344 0.057 Uiso 1 1 calc R . . . .
C053 C 0.2039(12) 0.1094(7) 0.2252(6) 0.043(2) Uani 1 1 d . . . . .
H05A H 0.207316 0.097234 0.249311 0.052 Uiso 1 1 calc R . . . .
H05B H 0.164509 0.132017 0.223707 0.052 Uiso 1 1 calc R . . . .
C058 C 0.2471(17) 0.4338(7) 0.5115(6) 0.051(6) Uani 1 1 d . . . . .
H05C H 0.258297 0.446991 0.489119 0.061 Uiso 1 1 calc R . . . .
H05D H 0.298552 0.431670 0.527611 0.061 Uiso 1 1 calc R . . . .
C059 C 0.5736(15) 0.3439(6) 0.5111(6) 0.043(2) Uani 1 1 d . . . . .
H059 H 0.584051 0.373725 0.511632 0.052 Uiso 1 1 calc R . . . .
C05A C -0.1543(18) 0.1422(7) 0.0996(8) 0.070(10) Uani 1 1 d . . . . .
H05E H -0.126970 0.115529 0.099976 0.084 Uiso 1 1 calc R . . . .
H05F H -0.203397 0.140919 0.081845 0.084 Uiso 1 1 calc R . . . .
C05B C 0.2644(12) 0.0249(6) 0.3175(7) 0.041(5) Uani 1 1 d . . . . .
H05G H 0.267460 0.041314 0.295765 0.049 Uiso 1 1 calc R . . . .
H05H H 0.206741 0.019580 0.319253 0.049 Uiso 1 1 calc R . . . .
C05C C 0.2568(18) 0.3232(9) 0.0631(6) 0.060(3) Uani 1 1 d . . . . .
H05I H 0.288020 0.345798 0.053652 0.073 Uiso 1 1 calc R . . . .
C05D C 0.3992(13) -0.0094(7) 0.3130(7) 0.050(6) Uani 1 1 d . . . . .
H05J H 0.406757 0.005562 0.290962 0.060 Uiso 1 1 calc R . . . .
H05K H 0.427796 -0.035629 0.312627 0.060 Uiso 1 1 calc R . . . .
C05E C -0.0773(13) 0.2738(8) 0.4556(6) 0.047(6) Uani 1 1 d . . . . .
H05L H -0.099761 0.282730 0.477603 0.056 Uiso 1 1 calc R . . . .
C05G C 0.2386(15) 0.0427(7) 0.1994(8) 0.059(7) Uani 1 1 d . . . . .
H05M H 0.221362 0.021509 0.181406 0.071 Uiso 1 1 calc R . . . .
H05N H 0.241295 0.030290 0.223356 0.071 Uiso 1 1 calc R . . . .
C05N C 0.0211(11) 0.5248(5) 0.3752(5) 0.0321(17) Uani 1 1 d . . . . .
H05O H -0.003289 0.520618 0.397489 0.039 Uiso 1 1 calc R . . . .
H05P H 0.015720 0.553853 0.368701 0.039 Uiso 1 1 calc R . . . .
C05T C 0.4116(15) 0.1257(6) 0.4836(6) 0.045(3) Uani 1 1 d . . . . .
C05U C -0.0833(15) 0.2222(8) 0.4070(11) 0.087(13) Uani 1 1 d . . . . .
H05U H -0.109835 0.196368 0.397997 0.104 Uiso 1 1 calc R . . . .
C05Y C 0.7020(13) 0.1705(6) 0.3818(7) 0.049(6) Uani 1 1 d . . . . .
H05Q H 0.719478 0.196635 0.393009 0.059 Uiso 1 1 calc R . . . .
H05R H 0.743947 0.150021 0.389489 0.059 Uiso 1 1 calc R . . . .
C05Z C 0.5160(19) 0.0523(7) 0.4889(6) 0.061(8) Uani 1 1 d . . . . .
H05S H 0.564618 0.038155 0.500613 0.073 Uiso 1 1 calc R . . . .
H05T H 0.489141 0.034487 0.469847 0.073 Uiso 1 1 calc R . . . .
C061 C 0.0103(15) 0.2136(7) 0.4179(7) 0.052(6) Uani 1 1 d . . . . .
H06A H 0.017142 0.192463 0.436669 0.062 Uiso 1 1 calc R . . . .
H06B H 0.033770 0.203302 0.396917 0.062 Uiso 1 1 calc R . . . .
C062 C 0.3513(13) 0.0903(7) 0.2249(6) 0.043(2) Uani 1 1 d . . . . .
H06C H 0.348053 0.078006 0.248543 0.052 Uiso 1 1 calc R . . . .
H06D H 0.407277 0.099643 0.223816 0.052 Uiso 1 1 calc R . . . .
C066 C 0.6592(19) 0.3203(7) 0.5134(9) 0.086(13) Uani 1 1 d . . . . .
H06E H 0.686355 0.326237 0.492178 0.103 Uiso 1 1 calc R . . . .
H06F H 0.695205 0.328450 0.535104 0.103 Uiso 1 1 calc R . . . .
C067 C 0.2022(13) 0.2943(6) 0.1180(5) 0.034(4) Uani 1 1 d . . . . .
C06B C -0.0687(15) 0.3519(7) 0.1640(7) 0.052(2) Uani 1 1 d . . . . .
H06G H -0.078745 0.336125 0.141233 0.063 Uiso 1 1 calc R . . . .
C06F C 0.3725(14) 0.4782(6) 0.2596(6) 0.040(2) Uani 1 1 d . . . . .
H06H H 0.405205 0.500153 0.272846 0.048 Uiso 1 1 calc R . . . .
C06H C 0.4584(15) 0.2752(6) 0.5047(6) 0.043(2) Uani 1 1 d . . . . .
H06I H 0.407113 0.290489 0.502757 0.052 Uiso 1 1 calc R . . . .
H06J H 0.445440 0.245865 0.504112 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5021(14) 0.3224(6) 0.1988(6) 0.0432(18) Uani 1 1 d . . . . .
H18A H 0.515062 0.323670 0.225101 0.052 Uiso 1 1 calc R . . . .
H18B H 0.445074 0.330490 0.192384 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5809(12) 0.1201(6) 0.3343(6) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.563120 0.093790 0.322785 0.046 Uiso 1 1 calc R . . . .
S2 S 0.1994(3) 0.30241(17) 0.16809(12) 0.0379(11) Uani 1 1 d . . . . .
C0AA C -0.0194(14) 0.1753(7) 0.1161(5) 0.042(5) Uani 1 1 d . . . . .
H0AA H 0.019287 0.195347 0.108722 0.051 Uiso 1 1 calc R . . . .
H0AB H 0.006318 0.148180 0.116956 0.051 Uiso 1 1 calc R . . . .
C26 C 0.1497(12) 0.5223(5) 0.3455(5) 0.0321(17) Uani 1 1 d . . . . .
H26A H 0.142168 0.551350 0.339537 0.039 Uiso 1 1 calc R . . . .
H26B H 0.208240 0.516304 0.348485 0.039 Uiso 1 1 calc R . . . .
C31 C -0.1005(16) 0.2538(8) 0.3789(7) 0.059(4) Uani 1 1 d . . . . .
H31A H -0.159208 0.259186 0.374371 0.071 Uiso 1 1 calc R . . . .
H31B H -0.082027 0.244578 0.356336 0.071 Uiso 1 1 calc R . . . .
C36 C 0.0404(13) 0.2823(9) 0.4009(6) 0.057(7) Uani 1 1 d . . . . .
H36A H 0.056358 0.270030 0.378911 0.068 Uiso 1 1 calc R . . . .
H36B H 0.074711 0.306394 0.406866 0.068 Uiso 1 1 calc R . . . .
C43 C 0.4360(13) 0.0155(6) 0.3461(6) 0.040(5) Uani 1 1 d . . . . .
H43 H 0.494344 0.020547 0.344224 0.048 Uiso 1 1 calc R . . . .
C48 C 0.1665(17) 0.4398(8) 0.5636(7) 0.059(7) Uani 1 1 d . . . . .
H48A H 0.126737 0.455781 0.575107 0.071 Uiso 1 1 calc R . . . .
H48B H 0.216611 0.437793 0.580635 0.071 Uiso 1 1 calc R . . . .
C56 C -0.1195(15) 0.2352(8) 0.4409(8) 0.063(7) Uani 1 1 d . . . . .
H56A H -0.178127 0.240279 0.434950 0.076 Uiso 1 1 calc R . . . .
H56B H -0.111878 0.213465 0.459028 0.076 Uiso 1 1 calc R . . . .
C58 C -0.0507(16) 0.2957(9) 0.3938(7) 0.059(4) Uani 1 1 d . . . . .
H58 H -0.057922 0.317468 0.375274 0.071 Uiso 1 1 calc R . . . .
C60 C -0.1292(15) 0.3979(7) 0.2051(6) 0.052(2) Uani 1 1 d D . . . .
H60 H -0.179520 0.412721 0.209089 0.063 Uiso 1 1 calc R . . . .
C63 C -0.0992(15) 0.3705(7) 0.2388(7) 0.052(2) Uani 1 1 d . . . . .
H63A H -0.086684 0.387907 0.260199 0.063 Uiso 1 1 calc R . . . .
H63B H -0.142582 0.351476 0.243332 0.063 Uiso 1 1 calc R . . . .
C66 C 0.5285(18) 0.3328(7) 0.5424(6) 0.060(7) Uani 1 1 d . . . . .
H66A H 0.477241 0.348150 0.540901 0.072 Uiso 1 1 calc R . . . .
H66B H 0.561729 0.339713 0.565212 0.072 Uiso 1 1 calc R . . . .
C68 C 0.2950(16) 0.0258(7) 0.3856(7) 0.053(6) Uani 1 1 d . . . . .
H68A H 0.237503 0.021392 0.388427 0.063 Uiso 1 1 calc R . . . .
H68B H 0.320304 0.041400 0.406483 0.063 Uiso 1 1 calc R . . . .
C69 C 0.1042(17) 0.4633(10) 0.5010(8) 0.076(9) Uani 1 1 d . . . . .
H69A H 0.062835 0.480633 0.510037 0.091 Uiso 1 1 calc R . . . .
H69B H 0.117799 0.475162 0.478434 0.091 Uiso 1 1 calc R . . . .
C70 C 0.4605(15) 0.1534(6) 0.5146(6) 0.045(3) Uani 1 1 d . . . . .
H70A H 0.482062 0.177958 0.504159 0.054 Uiso 1 1 calc R . . . .
H70B H 0.424515 0.161808 0.532153 0.054 Uiso 1 1 calc R . . . .
C73 C 0.5878(19) 0.2625(8) 0.5444(7) 0.071(9) Uani 1 1 d . . . . .
H73A H 0.575991 0.233063 0.543314 0.085 Uiso 1 1 calc R . . . .
H73B H 0.619097 0.268435 0.567909 0.085 Uiso 1 1 calc R . . . .
C74 C 0.5110(15) 0.2858(6) 0.5405(6) 0.043(2) Uani 1 1 d . . . . .
H74 H 0.480269 0.278303 0.560583 0.052 Uiso 1 1 calc R . . . .
C81 C 0.338(2) -0.0160(8) 0.3840(9) 0.079(10) Uani 1 1 d . . . . .
H81 H 0.333338 -0.032134 0.406072 0.095 Uiso 1 1 calc R . . . .
C84 C 0.1328(17) 0.3972(8) 0.5548(6) 0.058(7) Uani 1 1 d . . . . .
H84 H 0.122263 0.384374 0.577763 0.069 Uiso 1 1 calc R . . . .
C85 C 0.1950(15) 0.3699(6) 0.5385(6) 0.042(5) Uani 1 1 d . . . . .
H85A H 0.172183 0.342558 0.532999 0.051 Uiso 1 1 calc R . . . .
H85B H 0.245095 0.367050 0.555408 0.051 Uiso 1 1 calc R . . . .
C86 C 0.0177(15) 0.2658(8) 0.4644(6) 0.055(7) Uani 1 1 d . . . . .
H86A H 0.044628 0.291191 0.473412 0.066 Uiso 1 1 calc R . . . .
H86B H 0.027300 0.245149 0.483423 0.066 Uiso 1 1 calc R . . . .
C92 C 0.5881(16) 0.1177(8) 0.5057(6) 0.054(6) Uani 1 1 d . . . . .
H92A H 0.636238 0.102542 0.516551 0.065 Uiso 1 1 calc R . . . .
H92B H 0.606349 0.143561 0.496146 0.065 Uiso 1 1 calc R . . . .
C98 C 0.0720(14) 0.4204(9) 0.4945(8) 0.062(7) Uani 1 1 d . . . . .
H98 H 0.020310 0.422423 0.478050 0.075 Uiso 1 1 calc R . . . .
C99 C 0.1841(18) 0.4609(7) 0.5302(6) 0.056(7) Uani 1 1 d . . . . .
H99 H 0.206511 0.488627 0.535806 0.067 Uiso 1 1 calc R . . . .
C108 C 0.5391(18) 0.0911(6) 0.4734(6) 0.058(8) Uani 1 1 d . . . . .
H108 H 0.577184 0.084863 0.455718 0.069 Uiso 1 1 calc R . . . .
C109 C 0.6369(15) 0.2739(6) 0.5149(6) 0.043(2) Uani 1 1 d . . . . .
H109 H 0.688095 0.257782 0.517944 0.052 Uiso 1 1 calc R . . . .
C116 C -0.0876(16) 0.3085(8) 0.4265(7) 0.059(4) Uani 1 1 d . . . . .
H11A H -0.145662 0.314447 0.419867 0.071 Uiso 1 1 calc R . . . .
H11B H -0.060920 0.333550 0.436572 0.071 Uiso 1 1 calc R . . . .
C126 C 0.0151(12) 0.5070(5) 0.3099(5) 0.0321(17) Uani 1 1 d . . . . .
H12A H -0.012453 0.490153 0.290304 0.039 Uiso 1 1 calc R . . . .
H12B H 0.007653 0.535807 0.303033 0.039 Uiso 1 1 calc R . . . .
C128 C -0.0579(17) 0.4284(8) 0.2054(8) 0.095(13) Uani 1 1 d D . . . .
H12C H -0.072844 0.449829 0.187460 0.114 Uiso 1 1 calc R . . . .
H12D H -0.047899 0.441481 0.229179 0.114 Uiso 1 1 calc R . . . .
C133 C 0.0528(17) 0.3969(9) 0.5296(10) 0.079(10) Uani 1 1 d . . . . .
H13A H 0.009884 0.410888 0.540630 0.095 Uiso 1 1 calc R . . . .
H13B H 0.035250 0.368740 0.523669 0.095 Uiso 1 1 calc R . . . .
C136 C 0.5008(18) 0.0884(8) 0.5487(6) 0.061(7) Uani 1 1 d . . . . .
H13C H 0.461492 0.095587 0.565233 0.073 Uiso 1 1 calc R . . . .
H13D H 0.545522 0.072996 0.562261 0.073 Uiso 1 1 calc R . . . .
C163 C 0.5841(14) 0.2609(7) 0.4770(6) 0.048(6) Uani 1 1 d . . . . .
H16A H 0.615668 0.266023 0.456953 0.057 Uiso 1 1 calc R . . . .
H16B H 0.570928 0.231639 0.477225 0.057 Uiso 1 1 calc R . . . .
C198 C 0.1299(15) 0.3946(8) 0.4759(6) 0.053(6) Uani 1 1 d . . . . .
H19A H 0.140080 0.407418 0.453187 0.063 Uiso 1 1 calc R . . . .
H19B H 0.107137 0.367252 0.470677 0.063 Uiso 1 1 calc R . . . .
C17 C 0.4640(13) 0.5427(6) 0.4609(5) 0.037(5) Uani 1 1 d . . . . .
H17A H 0.490035 0.568566 0.469329 0.044 Uiso 1 1 calc R . . . .
H17B H 0.447884 0.528381 0.481887 0.044 Uiso 1 1 calc R . . . .
C28 C 0.5260(12) 0.5162(5) 0.4436(5) 0.033(4) Uani 1 1 d . . . . .
H28 H 0.574810 0.510744 0.461184 0.039 Uiso 1 1 calc R . . . .
C29 C 0.6939(12) 0.1749(6) 0.3414(6) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.746454 0.183723 0.333844 0.046 Uiso 1 1 calc R . . . .
C5AA C 0.2910(13) 0.1256(7) 0.2177(6) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.6199(12) 0.1572(6) 0.3948(5) 0.037(5) Uani 1 1 d . . . . .
H32 H 0.626901 0.153267 0.421255 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1120(17) 0.2955(9) 0.0993(6) 0.060(3) Uani 1 1 d . . . . .
H37A H 0.085609 0.321127 0.104853 0.073 Uiso 1 1 calc R . . . .
H37B H 0.080894 0.272539 0.107502 0.073 Uiso 1 1 calc R . . . .
C44 C 0.1774(13) 0.0770(7) 0.1960(6) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.122483 0.066392 0.198850 0.052 Uiso 1 1 calc R . . . .
C47 C 0.2934(18) 0.2842(8) 0.0556(6) 0.060(3) Uani 1 1 d . . . . .
H47A H 0.348517 0.282235 0.068618 0.073 Uiso 1 1 calc R . . . .
H47B H 0.296950 0.281631 0.029684 0.073 Uiso 1 1 calc R . . . .
C3AA C 0.6399(14) 0.3780(8) 0.3490(6) 0.048(2) Uani 1 1 d . . . . .
C52 C -0.1783(16) 0.1522(6) 0.1379(7) 0.054(7) Uani 1 1 d . . . . .
H52 H -0.216607 0.131088 0.144580 0.065 Uiso 1 1 calc R . . . .
C53 C -0.0432(13) 0.1866(6) 0.1536(5) 0.037(3) Uani 1 1 d . . . . .
C2AA C 0.4110(13) 0.5727(6) 0.3998(5) 0.0335(18) Uani 1 1 d . . . . .
H2AA H 0.433850 0.599843 0.406241 0.040 Uiso 1 1 calc R . . . .
H2AB H 0.362669 0.576450 0.382063 0.040 Uiso 1 1 calc R . . . .
C65 C 0.4826(11) 0.4746(5) 0.4306(5) 0.027(4) Uani 1 1 d . . . . .
H65A H 0.520318 0.457553 0.418934 0.033 Uiso 1 1 calc R . . . .
H65B H 0.467834 0.459647 0.451575 0.033 Uiso 1 1 calc R . . . .
C67 C 0.1167(19) 0.2920(8) 0.0567(6) 0.060(3) Uani 1 1 d . . . . .
H67 H 0.060832 0.293286 0.043570 0.073 Uiso 1 1 calc R . . . .
C6AA C 0.3237(15) 0.0588(8) 0.1935(7) 0.059(7) Uani 1 1 d . . . . .
H6AA H 0.362144 0.035371 0.196140 0.070 Uiso 1 1 calc R . . . .
C71 C 0.6451(14) 0.4492(7) 0.2969(6) 0.048(2) Uani 1 1 d . . . . .
H71A H 0.673393 0.465808 0.280513 0.057 Uiso 1 1 calc R . . . .
H71B H 0.590583 0.460652 0.297724 0.057 Uiso 1 1 calc R . . . .
C72 C 0.2559(16) 0.3292(7) 0.1063(6) 0.051(6) Uani 1 1 d . . . . .
H72A H 0.311263 0.327391 0.119085 0.061 Uiso 1 1 calc R . . . .
H72B H 0.232894 0.355943 0.111320 0.061 Uiso 1 1 calc R . . . .
C1AA C 0.1642(17) 0.3250(8) 0.0447(6) 0.060(3) Uani 1 1 d . . . . .
H1AA H 0.140060 0.351203 0.050592 0.073 Uiso 1 1 calc R . . . .
H1AB H 0.162616 0.323617 0.018412 0.073 Uiso 1 1 calc R . . . .
C4AA C 0.6936(13) 0.4478(8) 0.3347(6) 0.048(2) Uani 1 1 d . . . . .
H4AA H 0.701690 0.476224 0.343591 0.057 Uiso 1 1 calc R . . . .
C94 C 0.775(2) 0.3838(11) 0.3250(8) 0.092(12) Uani 1 1 d . . . . .
H94 H 0.830655 0.372539 0.325480 0.110 Uiso 1 1 calc R . . . .
C100 C 0.7229(17) 0.3588(11) 0.3496(7) 0.078(10) Uani 1 1 d . . . . .
H10A H 0.716998 0.330491 0.340990 0.094 Uiso 1 1 calc R . . . .
H10B H 0.750600 0.358316 0.374436 0.094 Uiso 1 1 calc R . . . .
C103 C 0.2626(14) 0.1142(7) 0.1509(6) 0.048(6) Uani 1 1 d . . . . .
H103 H 0.262686 0.126804 0.126799 0.057 Uiso 1 1 calc R . . . .
C191 C 0.1543(17) 0.2500(8) 0.0496(6) 0.060(3) Uani 1 1 d . . . . .
H19C H 0.121122 0.228061 0.058102 0.073 Uiso 1 1 calc R . . . .
H19D H 0.155521 0.246264 0.023651 0.073 Uiso 1 1 calc R . . . .
C7AA C 0.2923(13) 0.1453(7) 0.1832(6) 0.043(2) Uani 1 1 d . . . . .
H7AA H 0.347767 0.154637 0.181039 0.052 Uiso 1 1 calc R . . . .
H7AB H 0.256467 0.169295 0.181549 0.052 Uiso 1 1 calc R . . . .
C21 C 0.3450(14) 0.4020(6) 0.2550(6) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.5147(12) 0.2784(5) 0.1857(5) 0.027(4) Uani 1 1 d . . . . .
C34 C 0.6048(13) 0.2663(7) 0.1966(6) 0.0432(18) Uani 1 1 d . . . . .
H34A H 0.617415 0.267190 0.222974 0.052 Uiso 1 1 calc R . . . .
H34B H 0.613563 0.238255 0.188709 0.052 Uiso 1 1 calc R . . . .
C41 C 0.3618(15) 0.4040(6) 0.2172(6) 0.045(5) Uani 1 1 d . . . . .
H41A H 0.335674 0.380642 0.203853 0.054 Uiso 1 1 calc R . . . .
H41B H 0.420717 0.401785 0.216582 0.054 Uiso 1 1 calc R . . . .
C42 C 0.6618(14) 0.2956(6) 0.1796(6) 0.0432(18) Uani 1 1 d . . . . .
H42 H 0.719664 0.287986 0.186527 0.052 Uiso 1 1 calc R . . . .
C9AA C 0.6380(14) 0.2946(7) 0.1368(6) 0.0432(18) Uani 1 1 d . . . . .
H9AA H 0.673266 0.313539 0.125624 0.052 Uiso 1 1 calc R . . . .
H9AB H 0.647186 0.266989 0.127880 0.052 Uiso 1 1 calc R . . . .
C8AA C 0.6453(13) 0.3387(8) 0.1917(7) 0.055(7) Uani 1 1 d . . . . .
H8AA H 0.657778 0.340245 0.218042 0.066 Uiso 1 1 calc R . . . .
H8AB H 0.681822 0.357645 0.181299 0.066 Uiso 1 1 calc R . . . .
C54 C 0.3096(17) -0.0171(8) 0.3138(7) 0.061(7) Uani 1 1 d . . . . .
H54 H 0.285402 -0.032454 0.292219 0.074 Uiso 1 1 calc R . . . .
C55 C 0.3002(19) -0.0407(7) 0.3489(8) 0.067(8) Uani 1 1 d . . . . .
H55A H 0.327408 -0.067329 0.348418 0.081 Uiso 1 1 calc R . . . .
H55B H 0.242242 -0.045690 0.350205 0.081 Uiso 1 1 calc R . . . .
C0BA C -0.2217(14) 0.1949(6) 0.1359(6) 0.042(5) Uani 1 1 d . . . . .
H0BA H -0.270630 0.194072 0.118122 0.050 Uiso 1 1 calc R . . . .
H0BB H -0.238369 0.201736 0.159457 0.050 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Au03 Au01 Au07 55.82(2) . . ?
Au03 Au01 Au08 75.12(3) . . ?
Au03 Au01 Au0D 117.95(3) . . ?
Au03 Au01 Au0H 110.91(3) . . ?
Au07 Au01 Au0H 55.30(2) . . ?
Au08 Au01 Au07 49.87(2) . . ?
Au08 Au01 Au0D 67.55(2) . . ?
Au08 Au01 Au0H 65.85(2) . . ?
Au0A Au01 Au03 59.75(2) . . ?
Au0A Au01 Au07 98.70(3) . . ?
Au0A Au01 Au08 70.78(3) . . ?
Au0A Au01 Au0B 59.37(3) . . ?
Au0A Au01 Au0D 61.93(2) . . ?
Au0A Au01 Au0H 136.43(3) . . ?
Au0B Au01 Au03 60.83(2) . . ?
Au0B Au01 Au07 114.65(3) . . ?
Au0B Au01 Au08 124.86(3) . . ?
Au0B Au01 Au0D 104.56(3) . . ?
Au0B Au01 Au0H 158.50(3) . . ?
Au0D Au01 Au07 117.08(3) . . ?
Au0D Au01 Au0H 96.81(3) . . ?
S00Q Au01 Au03 122.27(10) . . ?
S00Q Au01 Au07 82.60(10) . . ?
S00Q Au01 Au08 109.11(10) . . ?
S00Q Au01 Au0A 177.95(10) . . ?
S00Q Au01 Au0B 121.55(10) . . ?
S00Q Au01 Au0D 116.07(10) . . ?
S00Q Au01 Au0H 43.31(10) . . ?
Au03 Au02 Au09 111.58(3) . . ?
Au03 Au02 Au0B 53.97(2) . . ?
Au03 Au02 Au0C 119.19(3) . . ?
Au03 Au02 Au0G 102.65(3) . . ?
Au04 Au02 Au03 56.82(2) . . ?
Au04 Au02 Au09 54.85(2) . . ?
Au04 Au02 Au0B 109.83(3) . . ?
Au04 Au02 Au0C 90.07(3) . . ?
Au04 Au02 Au0G 141.43(3) . . ?
Au06 Au02 Au03 57.87(2) . . ?
Au06 Au02 Au04 62.59(3) . . ?
Au06 Au02 Au09 87.93(3) . . ?
Au06 Au02 Au0B 89.42(3) . . ?
Au06 Au02 Au0C 61.73(2) . . ?
Au06 Au02 Au0G 78.85(3) . . ?
Au0B Au02 Au09 163.51(3) . . ?
Au0C Au02 Au09 58.84(2) . . ?
Au0C Au02 Au0B 132.75(3) . . ?
Au0G Au02 Au09 128.56(3) . . ?
Au0G Au02 Au0B 66.63(2) . . ?
Au0G Au02 Au0C 71.31(2) . . ?
S00S Au02 Au03 127.39(10) . . ?
S00S Au02 Au04 121.84(12) . . ?
S00S Au02 Au06 174.11(11) . . ?
S00S Au02 Au09 91.93(11) . . ?
S00S Au02 Au0B 92.35(11) . . ?
S00S Au02 Au0C 113.30(10) . . ?
S00S Au02 Au0G 96.69(12) . . ?
Au01 Au03 Au02 120.46(3) . . ?
Au01 Au03 Au05 102.50(3) . . ?
Au01 Au03 Au07 69.61(2) . . ?
Au04 Au03 Au01 153.31(4) . . ?
Au04 Au03 Au02 55.38(2) . . ?
Au04 Au03 Au05 64.34(2) . . ?
Au04 Au03 Au06 60.47(3) . . ?
Au04 Au03 Au07 114.37(3) . . ?
Au04 Au03 Au0A 96.63(3) . . ?
Au04 Au03 Au0B 119.32(3) . . ?
Au05 Au03 Au02 115.24(3) . . ?
Au06 Au03 Au01 142.47(4) . . ?
Au06 Au03 Au02 54.02(2) . . ?
Au06 Au03 Au05 113.02(3) . . ?
Au06 Au03 Au07 120.60(3) . . ?
Au06 Au03 Au0B 94.41(3) . . ?
Au07 Au03 Au02 169.48(3) . . ?
Au07 Au03 Au05 56.76(3) . . ?
Au0A Au03 Au01 58.51(2) . . ?
Au0A Au03 Au02 77.56(3) . . ?
Au0A Au03 Au05 88.50(3) . . ?
Au0A Au03 Au06 131.48(3) . . ?
Au0A Au03 Au07 107.68(3) . . ?
Au0A Au03 Au0B 58.10(3) . . ?
Au0B Au03 Au01 58.29(2) . . ?
Au0B Au03 Au02 65.09(2) . . ?
Au0B Au03 Au05 146.33(3) . . ?
Au0B Au03 Au07 125.43(3) . . ?
Au02 Au04 Au03 67.80(3) . . ?
Au02 Au04 Au05 122.53(3) . . ?
Au02 Au04 Au06 57.81(3) . . ?
Au02 Au04 Au09 74.80(3) . . ?
Au02 Au04 Au0F 72.77(3) . . ?
Au03 Au04 Au05 59.99(2) . . ?
Au03 Au04 Au06 60.23(3) . . ?
Au03 Au04 Au09 142.42(3) . . ?
Au03 Au04 Au0F 104.69(3) . . ?
Au05 Au04 Au0F 98.11(3) . . ?
Au06 Au04 Au05 109.33(3) . . ?
Au06 Au04 Au09 96.78(3) . . ?
Au06 Au04 Au0F 130.53(3) . . ?
Au09 Au04 Au05 153.57(3) . . ?
Au09 Au04 Au0F 66.23(2) . . ?
S00O Au04 Au02 156.07(10) . . ?
S00O Au04 Au03 110.40(10) . . ?
S00O Au04 Au05 50.41(10) . . ?
S00O Au04 Au06 143.71(11) . . ?
S00O Au04 Au09 105.17(11) . . ?
S00O Au04 Au0F 85.22(10) . . ?
Au03 Au05 Au04 55.66(2) . . ?
Au03 Au05 Au0E 104.72(3) . . ?
Au03 Au05 Au0K 148.48(3) . . ?
Au04 Au05 Au0E 93.84(3) . . ?
Au07 Au05 Au03 61.15(3) . . ?
Au07 Au05 Au04 110.57(3) . . ?
Au07 Au05 Au0E 128.29(3) . . ?
Au07 Au05 Au0K 100.47(3) . . ?
Au08 Au05 Au03 78.44(3) . . ?
Au08 Au05 Au04 126.34(3) . . ?
Au08 Au05 Au07 58.02(3) . . ?
Au08 Au05 Au0E 70.66(3) . . ?
Au08 Au05 Au0K 70.04(3) . . ?
Au0K Au05 Au04 148.95(3) . . ?
Au0K Au05 Au0E 65.03(2) . . ?
S00O Au05 Au03 106.56(10) . . ?
S00O Au05 Au04 50.90(10) . . ?
S00O Au05 Au07 150.01(11) . . ?
S00O Au05 Au08 150.58(11) . . ?
S00O Au05 Au0E 80.12(10) . . ?
S00O Au05 Au0K 100.98(11) . . ?
Au02 Au06 Au03 68.11(3) . . ?
Au02 Au06 Au04 59.60(3) . . ?
Au02 Au06 Au0C 66.78(3) . . ?
Au02 Au06 Au0I 139.33(3) . . ?
Au03 Au06 Au04 59.30(2) . . ?
Au03 Au06 Au0C 134.31(3) . . ?
Au03 Au06 Au0I 73.24(3) . . ?
Au04 Au06 Au0C 91.31(3) . . ?
Au04 Au06 Au0I 109.84(3) . . ?
Au0C Au06 Au0I 152.30(3) . . ?
S00T Au06 Au02 154.56(11) . . ?
S00T Au06 Au03 118.92(10) . . ?
S00T Au06 Au04 145.82(10) . . ?
S00T Au06 Au0C 105.02(10) . . ?
S00T Au06 Au0I 47.70(10) . . ?
Au03 Au07 Au01 54.57(2) . . ?
Au03 Au07 Au0H 118.79(3) . . ?
Au03 Au07 Au0M 144.34(4) . . ?
Au05 Au07 Au01 95.91(3) . . ?
Au05 Au07 Au03 62.09(3) . . ?
Au05 Au07 Au0H 133.93(3) . . ?
Au05 Au07 Au0M 89.36(3) . . ?
Au08 Au07 Au01 59.64(2) . . ?
Au08 Au07 Au03 79.86(3) . . ?
Au08 Au07 Au05 60.18(3) . . ?
Au08 Au07 Au0H 74.32(3) . . ?
Au08 Au07 Au0M 66.86(3) . . ?
Au0H Au07 Au01 64.46(2) . . ?
Au0H Au07 Au0M 65.09(3) . . ?
Au0M Au07 Au01 113.25(3) . . ?
S00Y Au07 Au01 110.39(12) . . ?
S00Y Au07 Au03 103.99(11) . . ?
S00Y Au07 Au05 134.63(10) . . ?
S00Y Au07 Au08 164.91(11) . . ?
S00Y Au07 Au0H 91.27(10) . . ?
S00Y Au07 Au0M 111.48(11) . . ?
Au01 Au08 Au0A 51.23(2) . . ?
Au01 Au08 Au0D 56.93(2) . . ?
Au01 Au08 Au0K 161.40(3) . . ?
Au01 Au08 Au0M 119.19(3) . . ?
Au05 Au08 Au01 103.61(3) . . ?
Au05 Au08 Au0A 81.59(2) . . ?
Au05 Au08 Au0D 133.91(3) . . ?
Au05 Au08 Au0K 58.21(2) . . ?
Au05 Au08 Au0M 88.65(3) . . ?
Au07 Au08 Au01 70.49(3) . . ?
Au07 Au08 Au05 61.80(3) . . ?
Au07 Au08 Au0A 99.25(3) . . ?
Au07 Au08 Au0D 127.00(3) . . ?
Au07 Au08 Au0K 95.25(3) . . ?
Au07 Au08 Au0M 64.06(3) . . ?
Au0A Au08 Au0D 53.142(19) . . ?
Au0K Au08 Au0A 123.00(3) . . ?
Au0K Au08 Au0D 137.49(3) . . ?
Au0M Au08 Au0A 163.26(3) . . ?
Au0M Au08 Au0D 137.34(3) . . ?
Au0M Au08 Au0K 60.80(2) . . ?
S00W Au08 Au01 101.17(12) . . ?
S00W Au08 Au05 127.28(11) . . ?
S00W Au08 Au07 169.80(12) . . ?
S00W Au08 Au0A 78.97(11) . . ?
S00W Au08 Au0D 44.25(12) . . ?
S00W Au08 Au0K 94.09(12) . . ?
S00W Au08 Au0M 117.68(11) . . ?
Au04 Au09 Au02 50.35(2) . . ?
Au04 Au09 Au0C 85.42(3) . . ?
Au04 Au09 Au0F 62.58(2) . . ?
Au0C Au09 Au02 56.32(2) . . ?
Au0C Au09 Au0F 119.34(3) . . ?
Au0F Au09 Au02 63.81(2) . . ?
S00P Au09 Au02 90.60(10) . . ?
S00P Au09 Au04 84.31(10) . . ?
S00P Au09 Au0C 46.33(11) . . ?
S00P Au09 Au0F 146.22(10) . . ?
S00U Au09 Au02 97.44(11) . . ?
S00U Au09 Au04 104.53(10) . . ?
S00U Au09 Au0C 136.19(11) . . ?
S00U Au09 Au0F 43.08(10) . . ?
S00U Au09 S00P 170.62(14) . . ?
Au01 Au0A Au03 61.74(3) . . ?
Au01 Au0A Au08 57.99(2) . . ?
Au01 Au0A Au0D 63.81(2) . . ?
Au03 Au0A Au08 70.47(2) . . ?
Au03 Au0A Au0D 121.52(3) . . ?
Au0B Au0A Au01 60.61(3) . . ?
Au0B Au0A Au03 61.92(3) . . ?
Au0B Au0A Au08 114.35(3) . . ?
Au0B Au0A Au0D 106.81(3) . . ?
Au0D Au0A Au08 63.82(2) . . ?
S00N Au0A Au01 153.82(10) . . ?
S00N Au0A Au03 113.22(10) . . ?
S00N Au0A Au08 95.83(10) . . ?
S00N Au0A Au0B 142.68(10) . . ?
S00N Au0A Au0D 106.01(10) . . ?
Au01 Au0B Au02 118.98(3) . . ?
Au01 Au0B Au03 60.88(2) . . ?
Au01 Au0B Au0J 133.19(3) . . ?
Au03 Au0B Au02 60.94(2) . . ?
Au03 Au0B Au0J 121.25(3) . . ?
Au0A Au0B Au01 60.02(3) . . ?
Au0A Au0B Au02 76.35(3) . . ?
Au0A Au0B Au03 59.97(3) . . ?
Au0A Au0B Au0J 80.58(3) . . ?
Au0J Au0B Au02 69.07(2) . . ?
S00R Au0B Au01 132.62(11) . . ?
S00R Au0B Au02 97.94(10) . . ?
S00R Au0B Au03 128.53(11) . . ?
S00R Au0B Au0A 166.07(11) . . ?
S00R Au0B Au0J 85.51(11) . . ?
Au02 Au0C Au09 64.83(2) . . ?
Au06 Au0C Au02 51.49(2) . . ?
Au06 Au0C Au09 86.07(3) . . ?
S00P Au0C Au02 98.03(10) . . ?
S00P Au0C Au06 81.41(10) . . ?
S00P Au0C Au09 46.78(11) . . ?
S00V Au0C Au02 85.86(11) . . ?
S00V Au0C Au06 103.48(11) . . ?
S00V Au0C Au09 133.67(12) . . ?
S00V Au0C S00P 175.03(14) . . ?
Au01 Au0D Au08 55.52(2) . . ?
Au0A Au0D Au01 54.26(2) . . ?
Au0A Au0D Au08 63.04(2) . . ?
S00W Au0D Au01 101.00(11) . . ?
S00W Au0D Au08 45.48(11) . . ?
S00W Au0D Au0A 87.33(10) . . ?
S00X Au0D Au01 89.33(12) . . ?
S00X Au0D Au08 143.94(12) . . ?
S00X Au0D Au0A 105.03(11) . . ?
S00X Au0D S00W 167.15(15) . . ?
S00N Au0E Au05 92.30(10) . . ?
S00Z Au0E Au05 92.96(12) . . ?
S00Z Au0E S00N 171.01(15) . . ?
Au04 Au0F Au09 51.19(2) . . ?
S00N Au0F Au04 94.06(10) . . ?
S00N Au0F Au09 143.95(11) . . ?
S00U Au0F Au04 93.59(11) . . ?
S00U Au0F Au09 43.36(11) . . ?
S00U Au0F S00N 172.31(15) . . ?
S00R Au0G Au02 101.21(12) . . ?
S00R Au0G S00V 171.17(15) . . ?
S00V Au0G Au02 86.63(12) . . ?
Au07 Au0H Au01 60.23(2) . . ?
Au07 Au0H Au0M 58.31(2) . . ?
Au0M Au0H Au01 105.03(3) . . ?
S00Q Au0H Au01 45.30(10) . . ?
S00Q Au0H Au07 87.88(10) . . ?
S00Q Au0H Au0M 145.47(10) . . ?
S011 Au0H Au01 134.43(13) . . ?
S011 Au0H Au07 102.16(14) . . ?
S011 Au0H Au0M 43.85(13) . . ?
S011 Au0H S00Q 167.45(16) . . ?
S00T Au0I Au06 48.77(11) . . ?
S00Y Au0I Au06 135.34(12) . . ?
S00Y Au0I S00T 175.31(17) . . ?
Au0B Au0J Au0L 66.23(2) . . ?
S00S Au0J Au0B 99.08(11) . . ?
S00S Au0J Au0L 144.55(11) . . ?
S00S Au0J S010 168.09(16) . . ?
S010 Au0J Au0B 92.13(12) . . ?
S010 Au0J Au0L 44.99(11) . . ?
Au05 Au0K Au08 51.75(2) . . ?
Au05 Au0K Au0M 84.06(3) . . ?
Au08 Au0K Au0M 59.31(2) . . ?
S00Z Au0K Au05 106.09(11) . . ?
S00Z Au0K Au08 96.02(11) . . ?
S00Z Au0K Au0M 139.61(11) . . ?
S2 Au0K Au05 87.79(12) . . ?
S2 Au0K Au08 97.08(13) . . ?
S2 Au0K Au0M 45.67(14) . . ?
S2 Au0K S00Z 165.02(16) . . ?
S00X Au0L Au0J 143.92(12) . . ?
S00X Au0L S010 171.11(17) . . ?
S010 Au0L Au0J 44.97(12) . . ?
Au07 Au0M Au08 49.08(2) . . ?
Au07 Au0M Au0H 56.60(2) . . ?
Au07 Au0M Au0K 85.72(3) . . ?
Au08 Au0M Au0H 63.91(2) . . ?
Au08 Au0M Au0K 59.89(2) . . ?
Au0K Au0M Au0H 123.80(3) . . ?
S011 Au0M Au07 99.87(12) . . ?
S011 Au0M Au08 90.94(12) . . ?
S011 Au0M Au0H 43.28(12) . . ?
S011 Au0M Au0K 135.68(13) . . ?
S011 Au0M S2 168.11(16) . . ?
S2 Au0M Au07 91.98(11) . . ?
S2 Au0M Au08 97.61(12) . . ?
S2 Au0M Au0H 148.56(12) . . ?
S2 Au0M Au0K 45.70(13) . . ?
Au0E S00N Au0A 106.64(16) . . ?
Au0E S00N Au0F 106.45(16) . . ?
Au0F S00N Au0A 113.05(17) . . ?
C01E S00N Au0A 116.9(6) . . ?
C01E S00N Au0E 106.7(6) . . ?
C01E S00N Au0F 106.5(5) . . ?
Au05 S00O Au04 78.69(14) . . ?
C21 S00O Au04 108.7(7) . . ?
C21 S00O Au05 109.0(7) . . ?
Au0C S00P Au09 86.89(14) . . ?
C02N S00P Au09 104.8(7) . . ?
C02N S00P Au0C 107.5(6) . . ?
Au0H S00Q Au01 91.39(16) . . ?
C027 S00Q Au01 116.1(6) . . ?
C027 S00Q Au0H 102.7(5) . . ?
Au0G S00R Au0B 94.10(16) . . ?
C03Z S00R Au0B 108.9(6) . . ?
C03Z S00R Au0G 108.0(6) . . ?
Au0J S00S Au02 96.34(17) . . ?
C01Z S00S Au02 122.2(7) . . ?
C01Z S00S Au0J 104.7(7) . . ?
Au0I S00T Au06 83.53(14) . . ?
C04A S00T Au06 114.1(7) . . ?
C04A S00T Au0I 106.8(5) . . ?
Au0F S00U Au09 93.55(16) . . ?
C3AA S00U Au09 104.3(8) . . ?
C3AA S00U Au0F 109.3(8) . . ?
Au0C S00V Au0G 102.62(16) . . ?
C04B S00V Au0C 106.5(6) . . ?
C04B S00V Au0G 107.2(6) . . ?
Au0D S00W Au08 90.27(17) . . ?
C5AA S00W Au08 112.7(7) . . ?
C5AA S00W Au0D 104.5(8) . . ?
Au0L S00X Au0D 106.08(17) . . ?
C02P S00X Au0D 104.2(7) . . ?
C02P S00X Au0L 108.4(7) . . ?
Au0I S00Y Au07 98.54(17) . . ?
C01G S00Y Au07 110.2(8) . . ?
C01G S00Y Au0I 106.2(8) . . ?
Au0E S00Z Au0K 94.72(17) . . ?
C27 S00Z Au0E 112.3(6) . . ?
C27 S00Z Au0K 102.3(6) . . ?
Au0J S010 Au0L 90.05(17) . . ?
C05T S010 Au0J 104.2(8) . . ?
C05T S010 Au0L 105.7(6) . . ?
Au0H S011 Au0M 92.87(18) . . ?
C53 S011 Au0H 114.4(7) . . ?
C53 S011 Au0M 110.6(7) . . ?
C04A C018 C02M 109.0(15) . . ?
C01K C019 C045 109.9(15) . . ?
C04U C019 C01K 109.0(15) . . ?
C04U C019 C045 111.4(18) . . ?
C20 C01A C01E 111.8(17) . . ?
C01Z C01B C059 109.7(15) . . ?
C01A C01E S00N 110.8(12) . . ?
C01A C01E C01S 107.3(16) . . ?
C01S C01E S00N 107.2(12) . . ?
C02W C01E S00N 109.0(13) . . ?
C02W C01E C01A 113.4(16) . . ?
C02W C01E C01S 108.9(15) . . ?
C01R C01G S00Y 109.2(16) . . ?
C01R C01G C023 105(2) . . ?
C023 C01G S00Y 107.1(15) . . ?
C63 C01G S00Y 110.3(18) . . ?
C63 C01G C01R 112(2) . . ?
C63 C01G C023 113(2) . . ?
C027 C01I C03I 109.8(15) . . ?
C21 C01K C019 110.2(16) . . ?
C02N C01M C042 107.9(16) . . ?
C03X C01O C04A 109.0(14) . . ?
C27 C01Q C037 112.4(18) . . ?
C01G C01R C04E 105.7(17) . . ?
C32 C01S C01E 108.5(16) . . ?
C94 C01U C4AA 115(3) . . ?
C03B C01V C027 109.7(15) . . ?
C06F C01W C21 109.0(17) . . ?
C18 C01X C03J 110.0(18) . . ?
C8AA C01X C03J 108.3(19) . . ?
C8AA C01X C18 108.0(18) . . ?
C01B C01Z S00S 111.7(13) . . ?
C01B C01Z C06H 106.0(18) . . ?
C06H C01Z S00S 113.2(15) . . ?
C163 C01Z S00S 105.8(15) . . ?
C163 C01Z C01B 114(2) . . ?
C163 C01Z C06H 106.3(17) . . ?
C04Y C020 C02N 108.3(15) . . ?
C04A C022 C04V 109.3(15) . . ?
C06B C023 C01G 108.8(19) . . ?
C03K C026 C02U 108.9(14) . . ?
C04J C026 C02U 108.9(16) . . ?
C04J C026 C03K 108.3(17) . . ?
C01I C027 S00Q 107.2(12) . . ?
C01I C027 C01V 110.9(16) . . ?
C01I C027 C02U 112.0(15) . . ?
C01V C027 S00Q 106.9(12) . . ?
C02U C027 S00Q 113.0(13) . . ?
C02U C027 C01V 106.8(14) . . ?
C108 C028 C05T 106.5(19) . . ?
C02Z C02D C53 110.4(14) . . ?
C20 C02L C32 112.6(17) . . ?
C26 C02M C018 111.9(15) . . ?
C26 C02M C126 110.1(16) . . ?
C126 C02M C018 107.1(15) . . ?
C01M C02N S00P 108.5(14) . . ?
C01M C02N C020 111.5(15) . . ?
C020 C02N S00P 103.0(12) . . ?
C65 C02N S00P 113.7(13) . . ?
C65 C02N C01M 111.8(16) . . ?
C65 C02N C020 108.0(16) . . ?
C03M C02P S00X 114.0(14) . . ?
C05B C02P S00X 108.0(13) . . ?
C05B C02P C03M 106.6(16) . . ?
C68 C02P S00X 108.6(15) . . ?
C68 C02P C03M 109.0(17) . . ?
C68 C02P C05B 110.6(19) . . ?
C92 C02R C70 106.6(18) . . ?
C136 C02R C70 111(2) . . ?
C136 C02R C92 113(2) . . ?
C103 C02S C44 112.3(18) . . ?
C027 C02U C026 111.0(16) . . ?
C01E C02W C29 109.1(15) . . ?
C02D C02Z C03V 110.3(18) . . ?
C02D C02Z C0BA 109.6(16) . . ?
C03V C02Z C0BA 109.4(17) . . ?
C051 C031 C3AA 107.5(17) . . ?
C05A C033 C03V 113(2) . . ?
C05A C033 C0AA 109.4(18) . . ?
C0AA C033 C03V 110.8(18) . . ?
C29 C034 C20 110.1(17) . . ?
C3AA C035 C4AA 108(2) . . ?
C03J C037 C01Q 112.4(19) . . ?
C03J C037 C9AA 108.3(19) . . ?
C9AA C037 C01Q 106.4(18) . . ?
C01V C03B C04J 109.5(16) . . ?
C03T C03B C01V 109.6(15) . . ?
C03T C03B C04J 109.4(16) . . ?
C04T C03C C47 108(2) . . ?
C191 C03C C04T 112(2) . . ?
C191 C03C C47 112(2) . . ?
C6AA C03D C103 111(2) . . ?
C05Z C03G C04S 111.3(19) . . ?
C05Z C03G C136 112(2) . . ?
C136 C03G C04S 106.6(18) . . ?
C28 C03H C04Y 112.0(17) . . ?
C01I C03I C03K 108.4(16) . . ?
C03T C03I C01I 109.0(16) . . ?
C03T C03I C03K 105.4(15) . . ?
C037 C03J C01X 110.0(18) . . ?
C026 C03K C03I 111.3(16) . . ?
C43 C03M C02P 110.3(16) . . ?
C52 C03P C53 107.8(17) . . ?
C04E C03R C06B 108.1(19) . . ?
C03B C03T C03I 111.9(16) . . ?
C02Z C03V C033 107.1(18) . . ?
C01O C03X C05N 108.7(14) . . ?
C01O C03X C26 112.2(14) . . ?
C26 C03X C05N 106.8(14) . . ?
C061 C03Z S00R 110.3(15) . . ?
C061 C03Z C36 105.4(19) . . ?
C061 C03Z C86 108(2) . . ?
C36 C03Z S00R 112.1(15) . . ?
C86 C03Z S00R 109.8(14) . . ?
C86 C03Z C36 111.4(19) . . ?
C06B C040 C60 110(2) . . ?
C17 C042 C01M 106.1(14) . . ?
C2AA C042 C01M 108.7(15) . . ?
C2AA C042 C17 109.8(17) . . ?
C04G C045 C019 108.3(17) . . ?
C06F C046 C04G 108.0(17) . . ?
C018 C04A S00T 113.7(12) . . ?
C018 C04A C01O 111.4(15) . . ?
C01O C04A S00T 107.8(11) . . ?
C022 C04A S00T 105.5(12) . . ?
C022 C04A C018 110.2(14) . . ?
C022 C04A C01O 107.8(15) . . ?
C058 C04B S00V 107.8(15) . . ?
C058 C04B C85 110.9(16) . . ?
C058 C04B C198 110.3(17) . . ?
C85 C04B S00V 107.5(13) . . ?
C85 C04B C198 109.0(18) . . ?
C198 C04B S00V 111.3(13) . . ?
C43 C04C C81 110(2) . . ?
C051 C04D C94 109(2) . . ?
C03R C04E C01R 107(2) . . ?
C128 C04E C01R 110(2) . . ?
C128 C04E C03R 112.1(19) . . ?
C045 C04G C046 107.9(17) . . ?
C045 C04G C41 112.1(18) . . ?
C41 C04G C046 105.7(18) . . ?
C026 C04J C03B 109.6(14) . . ?
C05T C04S C03G 107(2) . . ?
C067 C04T C03C 108.1(17) . . ?
C019 C04U C06F 108.6(17) . . ?
C022 C04V C126 108.9(16) . . ?
C05N C04V C022 110.1(15) . . ?
C05N C04V C126 108.8(16) . . ?
C03H C04Y C020 108.0(15) . . ?
C2AA C04Y C020 108.3(17) . . ?
C2AA C04Y C03H 110.6(16) . . ?
C031 C051 C71 111(2) . . ?
C04D C051 C031 108.5(19) . . ?
C04D C051 C71 112.5(19) . . ?
C44 C053 C5AA 106.5(17) . . ?
C04B C058 C99 110(2) . . ?
C01B C059 C066 109.3(19) . . ?
C66 C059 C01B 110.2(19) . . ?
C66 C059 C066 111(2) . . ?
C033 C05A C52 108.7(19) . . ?
C02P C05B C54 112.6(17) . . ?
C47 C05C C72 110.7(18) . . ?
C47 C05C C1AA 110(2) . . ?
C1AA C05C C72 107(2) . . ?
C54 C05D C43 111(2) . . ?
C56 C05E C86 110(2) . . ?
C56 C05E C116 110(2) . . ?
C116 C05E C86 106.3(19) . . ?
C44 C05G C6AA 111(2) . . ?
C04V C05N C03X 109.5(15) . . ?
C028 C05T S010 111.6(15) . . ?
C028 C05T C70 108(2) . . ?
C04S C05T S010 107.6(17) . . ?
C04S C05T C028 111.6(17) . . ?
C04S C05T C70 111.6(18) . . ?
C70 C05T S010 106.6(13) . . ?
C31 C05U C061 114(3) . . ?
C31 C05U C56 110(2) . . ?
C56 C05U C061 108(3) . . ?
C29 C05Y C32 111.8(17) . . ?
C108 C05Z C03G 108(2) . . ?
C03Z C061 C05U 111.5(19) . . ?
C5AA C062 C6AA 104.1(18) . . ?
C109 C066 C059 105(2) . . ?
C04T C067 S2 111.7(12) . . ?
C04T C067 C37 107.3(16) . . ?
C04T C067 C72 111.3(18) . . ?
C37 C067 S2 107.2(15) . . ?
C72 C067 S2 105.5(13) . . ?
C72 C067 C37 113.9(18) . . ?
C023 C06B C03R 106.3(19) . . ?
C040 C06B C023 112(2) . . ?
C040 C06B C03R 110.5(19) . . ?
C01W C06F C046 111.1(17) . . ?
C01W C06F C04U 110.3(17) . . ?
C046 C06F C04U 108.8(18) . . ?
C74 C06H C01Z 109.9(19) . . ?
C27 C18 C01X 109.3(18) . . ?
C01A C20 C02L 110.0(17) . . ?
C01A C20 C034 111.0(17) . . ?
C02L C20 C034 104.2(17) . . ?
Au0M S2 Au0K 88.63(19) . . ?
C067 S2 Au0K 102.4(7) . . ?
C067 S2 Au0M 101.9(6) . . ?
C033 C0AA C53 107.4(18) . . ?
C02M C26 C03X 109.4(15) . . ?
C05U C31 C58 107.2(19) . . ?
C03Z C36 C58 111.5(19) . . ?
C03M C43 C05D 110.2(17) . . ?
C04C C43 C03M 110(2) . . ?
C04C C43 C05D 110.6(18) . . ?
C99 C48 C84 110(2) . . ?
C05E C56 C05U 109(2) . . ?
C36 C58 C31 105(2) . . ?
C116 C58 C31 106(2) . . ?
C116 C58 C36 115(2) . . ?
C040 C60 C63 113.2(19) . . ?
C040 C60 C128 112.2(19) . . ?
C128 C60 C63 101(2) . . ?
C01G C63 C60 110(2) . . ?
C059 C66 C74 108(2) . . ?
C02P C68 C81 110(2) . . ?
C98 C69 C99 108(2) . . ?
C02R C70 C05T 106.6(15) . . ?
C74 C73 C109 110(2) . . ?
C06H C74 C66 110.0(16) . . ?
C73 C74 C06H 111(2) . . ?
C73 C74 C66 111(2) . . ?
C04C C81 C55 108(2) . . ?
C68 C81 C04C 108(2) . . ?
C68 C81 C55 110(2) . . ?
C48 C84 C85 112(2) . . ?
C48 C84 C133 114(2) . . ?
C133 C84 C85 109(2) . . ?
C84 C85 C04B 105.9(17) . . ?
C03Z C86 C05E 112.1(18) . . ?
C02R C92 C108 109(2) . . ?
C69 C98 C133 115(3) . . ?
C69 C98 C198 111(2) . . ?
C198 C98 C133 108(2) . . ?
C058 C99 C69 105(2) . . ?
C48 C99 C058 108.6(19) . . ?
C48 C99 C69 111(2) . . ?
C028 C108 C92 109.2(16) . . ?
C05Z C108 C028 116(3) . . ?
C05Z C108 C92 107.6(19) . . ?
C066 C109 C163 109.0(17) . . ?
C73 C109 C066 115(2) . . ?
C73 C109 C163 107.2(19) . . ?
C58 C116 C05E 110(2) . . ?
C02M C126 C04V 110.0(15) . . ?
C04E C128 C60 112(2) . . ?
C84 C133 C98 105(2) . . ?
C02R C136 C03G 108.2(19) . . ?
C01Z C163 C109 108.4(18) . . ?
C98 C198 C04B 106.1(18) . . ?
C28 C17 C042 111.7(15) . . ?
C03H C28 C17 109.1(16) . . ?
C03H C28 C65 108.5(14) . . ?
C17 C28 C65 108.1(16) . . ?
C034 C29 C02W 108.5(16) . . ?
C05Y C29 C02W 107.6(16) . . ?
C05Y C29 C034 110.1(17) . . ?
C053 C5AA S00W 108.5(14) . . ?
C062 C5AA S00W 102.7(14) . . ?
C062 C5AA C053 107.7(19) . . ?
C7AA C5AA S00W 108.2(16) . . ?
C7AA C5AA C053 115.0(18) . . ?
C7AA C5AA C062 114.1(19) . . ?
C01S C32 C02L 110.2(15) . . ?
C01S C32 C05Y 109.8(17) . . ?
C05Y C32 C02L 104.9(15) . . ?
C067 C37 C67 106(2) . . ?
C053 C44 C02S 108.1(18) . . ?
C05G C44 C02S 109(2) . . ?
C05G C44 C053 109.0(17) . . ?
C05C C47 C03C 108(2) . . ?
C031 C3AA S00U 110.1(15) . . ?
C035 C3AA S00U 105.9(16) . . ?
C035 C3AA C031 110.1(19) . . ?
C100 C3AA S00U 109.2(18) . . ?
C100 C3AA C031 110(2) . . ?
C100 C3AA C035 111(2) . . ?
C03P C52 C05A 112(2) . . ?
C03P C52 C0BA 109.0(17) . . ?
C0BA C52 C05A 108.1(17) . . ?
C02D C53 S011 114.0(13) . . ?
C02D C53 C03P 107.2(17) . . ?
C03P C53 S011 108.5(12) . . ?
C0AA C53 S011 106.0(14) . . ?
C0AA C53 C02D 110.3(16) . . ?
C0AA C53 C03P 110.8(17) . . ?
C042 C2AA C04Y 111.4(16) . . ?
C02N C65 C28 110.4(14) . . ?
C1AA C67 C37 111(2) . . ?
C1AA C67 C191 111(2) . . ?
C191 C67 C37 107.7(18) . . ?
C03D C6AA C05G 114(2) . . ?
C03D C6AA C062 111(2) . . ?
C05G C6AA C062 107.4(18) . . ?
C4AA C71 C051 104.4(19) . . ?
C067 C72 C05C 106(2) . . ?
C67 C1AA C05C 112(2) . . ?
C01U C4AA C035 109(2) . . ?
C01U C4AA C71 112(2) . . ?
C71 C4AA C035 111.4(18) . . ?
C01U C94 C04D 103(2) . . ?
C01U C94 C100 111(3) . . ?
C100 C94 C04D 106(2) . . ?
C3AA C100 C94 110(2) . . ?
C02S C103 C03D 108(2) . . ?
C02S C103 C7AA 106.9(18) . . ?
C7AA C103 C03D 102.7(17) . . ?
C03C C191 C67 109(2) . . ?
C5AA C7AA C103 110.7(19) . . ?
C01K C21 S00O 114.3(14) . . ?
C01K C21 C01W 107.0(16) . . ?
C01W C21 S00O 106.3(13) . . ?
C41 C21 S00O 108.4(14) . . ?
C41 C21 C01K 114.8(19) . . ?
C41 C21 C01W 105.4(18) . . ?
C01Q C27 S00Z 107.1(13) . . ?
C01Q C27 C18 111.5(16) . . ?
C01Q C27 C34 106.4(16) . . ?
C18 C27 S00Z 114.1(13) . . ?
C18 C27 C34 108.5(16) . . ?
C34 C27 S00Z 108.9(12) . . ?
C42 C34 C27 110.7(17) . . ?
C21 C41 C04G 112.4(18) . . ?
C34 C42 C9AA 108.4(18) . . ?
C8AA C42 C34 108.1(19) . . ?
C8AA C42 C9AA 106.7(18) . . ?
C037 C9AA C42 111.4(19) . . ?
C01X C8AA C42 113.0(18) . . ?
C05D C54 C05B 109.5(18) . . ?
C05D C54 C55 108(2) . . ?
C55 C54 C05B 105(2) . . ?
C54 C55 C81 112(2) . . ?
C02Z C0BA C52 109.1(19) . . ?
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
Au01 Au03 2.7986(9) . ?
Au01 Au07 3.2193(9) . ?
Au01 Au08 2.9470(10) . ?
Au01 Au0A 2.7095(10) . ?
Au01 Au0B 2.7254(9) . ?
Au01 Au0D 2.9957(10) . ?
Au01 Au0H 3.3463(9) . ?
Au01 S00Q 2.379(4) . ?
Au02 Au03 3.0235(10) . ?
Au02 Au04 2.6874(9) . ?
Au02 Au06 2.6368(10) . ?
Au02 Au09 3.3683(10) . ?
Au02 Au0B 3.1369(10) . ?
Au02 Au0C 3.0971(9) . ?
Au02 Au0G 3.0620(11) . ?
Au02 S00S 2.363(4) . ?
Au03 Au04 2.7332(10) . ?
Au03 Au05 2.8665(10) . ?
Au03 Au06 2.7594(9) . ?
Au03 Au07 2.8412(10) . ?
Au03 Au0A 2.7448(10) . ?
Au03 Au0B 2.7972(10) . ?
Au04 Au05 2.9838(9) . ?
Au04 Au06 2.7659(11) . ?
Au04 Au09 2.8537(9) . ?
Au04 Au0F 3.2505(10) . ?
Au04 S00O 2.361(4) . ?
Au05 Au07 2.7130(11) . ?
Au05 Au08 2.6708(9) . ?
Au05 Au0E 3.3780(11) . ?
Au05 Au0K 2.8907(10) . ?
Au05 S00O 2.345(4) . ?
Au06 Au0C 2.9681(10) . ?
Au06 Au0I 3.1138(11) . ?
Au06 S00T 2.357(4) . ?
Au07 Au08 2.6114(10) . ?
Au07 Au0H 3.0492(10) . ?
Au07 Au0M 3.1079(10) . ?
Au07 S00Y 2.364(5) . ?
Au08 Au0A 3.2815(10) . ?
Au08 Au0D 3.3039(9) . ?
Au08 Au0K 3.1968(10) . ?
Au08 Au0M 3.1779(10) . ?
Au08 S00W 2.356(4) . ?
Au09 Au0C 3.1848(11) . ?
Au09 Au0F 3.3513(10) . ?
Au09 S00P 2.324(4) . ?
Au09 S00U 2.306(4) . ?
Au0A Au0B 2.6916(11) . ?
Au0A Au0D 2.9458(9) . ?
Au0A S00N 2.390(4) . ?
Au0B Au0J 2.9552(10) . ?
Au0B S00R 2.352(5) . ?
Au0C S00P 2.307(4) . ?
Au0C S00V 2.298(4) . ?
Au0D S00W 2.306(5) . ?
Au0D S00X 2.301(4) . ?
Au0E S00N 2.295(4) . ?
Au0E S00Z 2.292(4) . ?
Au0F S00N 2.294(4) . ?
Au0F S00U 2.294(4) . ?
Au0G S00R 2.300(4) . ?
Au0G S00V 2.302(4) . ?
Au0H Au0M 3.3127(11) . ?
Au0H S00Q 2.296(4) . ?
Au0H S011 2.274(5) . ?
Au0I S00T 2.318(4) . ?
Au0I S00Y 2.295(4) . ?
Au0J Au0L 3.2501(10) . ?
Au0J S00S 2.276(5) . ?
Au0J S010 2.297(5) . ?
Au0K Au0M 3.2256(12) . ?
Au0K S00Z 2.322(5) . ?
Au0K S2 2.309(5) . ?
Au0L S00X 2.287(4) . ?
Au0L S010 2.298(4) . ?
Au0M S011 2.298(5) . ?
Au0M S2 2.308(6) . ?
S00N C01E 1.870(18) . ?
S00O C21 1.860(18) . ?
S00P C02N 1.858(18) . ?
S00Q C027 1.875(18) . ?
S00R C03Z 1.80(2) . ?
S00S C01Z 1.82(2) . ?
S00T C04A 1.857(16) . ?
S00U C3AA 1.86(2) . ?
S00V C04B 1.858(17) . ?
S00W C5AA 1.90(2) . ?
S00X C02P 1.849(19) . ?
S00Y C01G 1.87(2) . ?
S00Z C27 1.849(18) . ?
S010 C05T 1.87(2) . ?
S011 C53 1.861(19) . ?
C018 C02M 1.53(2) . ?
C018 C04A 1.53(3) . ?
C019 C01K 1.52(2) . ?
C019 C045 1.56(3) . ?
C019 C04U 1.49(3) . ?
C01A C01E 1.51(2) . ?
C01A C20 1.47(2) . ?
C01B C01Z 1.53(3) . ?
C01B C059 1.56(2) . ?
C01E C01S 1.57(2) . ?
C01E C02W 1.50(2) . ?
C01G C01R 1.54(3) . ?
C01G C023 1.59(4) . ?
C01G C63 1.45(3) . ?
C01I C027 1.47(2) . ?
C01I C03I 1.56(3) . ?
C01K C21 1.47(3) . ?
C01M C02N 1.52(3) . ?
C01M C042 1.60(2) . ?
C01O C03X 1.51(2) . ?
C01O C04A 1.53(2) . ?
C01Q C037 1.52(3) . ?
C01Q C27 1.50(3) . ?
C01R C04E 1.61(3) . ?
C01S C32 1.50(3) . ?
C01U C4AA 1.49(4) . ?
C01U C94 1.48(4) . ?
C01V C027 1.52(2) . ?
C01V C03B 1.51(2) . ?
C01W C06F 1.48(2) . ?
C01W C21 1.59(3) . ?
C01X C03J 1.57(3) . ?
C01X C18 1.54(3) . ?
C01X C8AA 1.49(3) . ?
C01Z C06H 1.56(3) . ?
C01Z C163 1.51(3) . ?
C020 C02N 1.57(3) . ?
C020 C04Y 1.54(2) . ?
C022 C04A 1.52(3) . ?
C022 C04V 1.52(2) . ?
C023 C06B 1.55(3) . ?
C026 C02U 1.53(2) . ?
C026 C03K 1.52(3) . ?
C026 C04J 1.50(3) . ?
C027 C02U 1.52(2) . ?
C028 C05T 1.56(3) . ?
C028 C108 1.49(3) . ?
C02D C02Z 1.48(2) . ?
C02D C53 1.54(2) . ?
C02L C20 1.50(3) . ?
C02L C32 1.56(3) . ?
C02M C26 1.48(3) . ?
C02M C126 1.53(3) . ?
C02N C65 1.47(3) . ?
C02P C03M 1.54(3) . ?
C02P C05B 1.53(3) . ?
C02P C68 1.51(3) . ?
C02R C70 1.57(3) . ?
C02R C92 1.48(3) . ?
C02R C136 1.46(3) . ?
C02S C44 1.58(3) . ?
C02S C103 1.55(3) . ?
C02W C29 1.57(2) . ?
C02Z C03V 1.53(3) . ?
C02Z C0BA 1.55(3) . ?
C031 C051 1.56(3) . ?
C031 C3AA 1.57(3) . ?
C033 C03V 1.54(3) . ?
C033 C05A 1.49(4) . ?
C033 C0AA 1.53(3) . ?
C034 C20 1.57(3) . ?
C034 C29 1.54(3) . ?
C035 C3AA 1.54(3) . ?
C035 C4AA 1.55(3) . ?
C037 C03J 1.47(3) . ?
C037 C9AA 1.48(3) . ?
C03B C03T 1.50(3) . ?
C03B C04J 1.53(2) . ?
C03C C04T 1.55(3) . ?
C03C C47 1.60(4) . ?
C03C C191 1.44(4) . ?
C03D C6AA 1.45(4) . ?
C03D C103 1.59(4) . ?
C03G C04S 1.59(3) . ?
C03G C05Z 1.51(4) . ?
C03G C136 1.57(3) . ?
C03H C04Y 1.53(3) . ?
C03H C28 1.48(3) . ?
C03I C03K 1.58(3) . ?
C03I C03T 1.51(3) . ?
C03M C43 1.50(3) . ?
C03P C52 1.49(3) . ?
C03P C53 1.58(3) . ?
C03R C04E 1.55(4) . ?
C03R C06B 1.57(3) . ?
C03X C05N 1.56(2) . ?
C03X C26 1.55(2) . ?
C03Z C061 1.48(3) . ?
C03Z C36 1.51(3) . ?
C03Z C86 1.50(3) . ?
C040 C06B 1.46(3) . ?
C040 C60 1.508(10) . ?
C042 C17 1.55(3) . ?
C042 C2AA 1.51(3) . ?
C045 C04G 1.50(3) . ?
C046 C04G 1.61(3) . ?
C046 C06F 1.52(3) . ?
C04B C058 1.48(3) . ?
C04B C85 1.54(3) . ?
C04B C198 1.59(3) . ?
C04C C43 1.50(3) . ?
C04C C81 1.53(4) . ?
C04D C051 1.49(3) . ?
C04D C94 1.69(3) . ?
C04E C128 1.45(4) . ?
C04G C41 1.52(2) . ?
C04S C05T 1.48(3) . ?
C04T C067 1.52(3) . ?
C04U C06F 1.54(3) . ?
C04V C05N 1.50(3) . ?
C04V C126 1.54(3) . ?
C04Y C2AA 1.53(3) . ?
C051 C71 1.60(3) . ?
C053 C5AA 1.58(3) . ?
C053 C44 1.53(3) . ?
C058 C99 1.58(3) . ?
C059 C066 1.59(4) . ?
C059 C66 1.49(3) . ?
C05A C52 1.55(4) . ?
C05B C54 1.56(3) . ?
C05C C47 1.44(3) . ?
C05C C72 1.61(3) . ?
C05C C1AA 1.58(4) . ?
C05D C43 1.52(3) . ?
C05D C54 1.49(3) . ?
C05E C56 1.49(3) . ?
C05E C86 1.57(3) . ?
C05E C116 1.55(3) . ?
C05G C44 1.49(3) . ?
C05G C6AA 1.53(3) . ?
C05T C70 1.59(3) . ?
C05U C061 1.56(3) . ?
C05U C31 1.46(4) . ?
C05U C56 1.51(4) . ?
C05Y C29 1.49(3) . ?
C05Y C32 1.55(3) . ?
C05Z C108 1.45(3) . ?
C062 C5AA 1.51(3) . ?
C062 C6AA 1.57(3) . ?
C066 C109 1.55(3) . ?
C067 S2 1.877(18) . ?
C067 C37 1.55(3) . ?
C067 C72 1.53(3) . ?
C06H C74 1.52(3) . ?
C18 C27 1.52(3) . ?
C0AA C53 1.53(3) . ?
C31 C58 1.64(4) . ?
C36 C58 1.54(3) . ?
C48 C84 1.50(3) . ?
C48 C99 1.47(3) . ?
C58 C116 1.48(4) . ?
C60 C63 1.56(3) . ?
C60 C128 1.526(10) . ?
C66 C74 1.55(3) . ?
C68 C81 1.53(3) . ?
C69 C98 1.49(4) . ?
C69 C99 1.59(4) . ?
C73 C74 1.46(4) . ?
C73 C109 1.48(4) . ?
C81 C55 1.58(4) . ?
C84 C85 1.53(3) . ?
C84 C133 1.51(4) . ?
C92 C108 1.60(3) . ?
C98 C133 1.57(4) . ?
C98 C198 1.50(3) . ?
C109 C163 1.61(3) . ?
C17 C28 1.53(3) . ?
C28 C65 1.57(2) . ?
C5AA C7AA 1.43(3) . ?
C37 C67 1.59(3) . ?
C3AA C100 1.49(4) . ?
C52 C0BA 1.55(3) . ?
C67 C1AA 1.42(4) . ?
C67 C191 1.53(3) . ?
C71 C4AA 1.52(3) . ?
C94 C100 1.55(4) . ?
C103 C7AA 1.59(3) . ?
C21 C41 1.46(3) . ?
C27 C34 1.53(3) . ?
C34 C42 1.52(3) . ?
C42 C9AA 1.58(3) . ?
C42 C8AA 1.50(3) . ?
C54 C55 1.53(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.213 -0.091 0.035 205.5 55.3 ?
2 0.000 0.000 0.500 1283.4 172.2 ?
3 -0.213 0.091 0.965 205.5 56.6 ?
4 0.000 0.500 0.000 1283.4 172.2 ?
5 -0.213 0.409 0.465 205.5 60.1 ?
6 0.213 0.591 0.535 205.5 51.8 ?
7 0.359 0.665 0.287 315.3 86.3 ?
8 0.359 0.835 0.787 315.3 97.8 ?
9 0.150 -0.020 0.246 18.4 1.6 ?
10 0.150 0.520 0.746 18.4 0.0 ?
11 0.641 0.165 0.213 315.3 63.6 ?
12 0.641 0.335 0.713 315.3 75.1 ?
13 0.850 0.020 0.754 18.4 0.0 ?
14 0.850 0.480 0.254 18.4 0.0 ?
