# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2119766'
loop_
_audit_author_name
_audit_author_address
'Qinzhen Li'
;Anhui University
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H180 Au21 P4 S12'
_chemical_formula_sum            'C124 H180 Au21 P4 S12'
_chemical_formula_weight         6315.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4160(9)
_cell_length_b                   15.9669(11)
_cell_length_c                   19.0841(12)
_cell_angle_alpha                111.495(5)
_cell_angle_beta                 112.712(5)
_cell_angle_gamma                93.327(5)
_cell_volume                     3921.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15374
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    38.030
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2835
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25826
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         4.108
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8927
_reflns_number_total             12772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.193
_refine_diff_density_min         -4.587
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      0.921
_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)+(0.0939P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-C34
 2.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C017) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00S(H00S), C00X(H00X), C010(H010), C01R(H0AA), C6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00Q(H00C,H00D), C00U(H00E,H00F), C00Y(H00G,H00H), C00Z(H00I,
 H00J), C015(H01A,H01B), C017(H01C,H01D), C019(H01E,H01F), C01A(H01G,H01H),
 C01B(H01I,H01J), C01C(H01K,H01L), C01E(H01M,H01N), C01F(H01O,H01P), C01H(H01Q,
 H01R), C01K(H01U,H01V), C01L(H01W,H01X), C8(H8A,H8B), C10(H10A,H10B), C13(H13A,
 H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C22(H22A,H22B),
 C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B), C31(H31A,H31B), C34(H34A,H34B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00W(H00W), C011(H011), C014(H014), C016(H016),
 C018(H018), C01I(H01S), C01J(H01T), C01M(H01Y), C01N(H01Z), C01P(H01), C7(H7),
 C9(H9), C12(H12), C14(H14), C20(H20), C21(H21), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.500000 0.500000 0.500000 0.0306(2) Uani 1 2 d S T P . .
Au02 Au 0.60433(5) 0.44736(5) 0.61983(4) 0.03356(17) Uani 1 1 d . . . . .
Au03 Au 0.73114(5) 0.55970(5) 0.59513(4) 0.03259(17) Uani 1 1 d . . . . .
Au04 Au 0.52262(5) 0.59792(5) 0.66141(4) 0.03285(17) Uani 1 1 d . . . . .
Au05 Au 0.63007(5) 0.68938(5) 0.60722(4) 0.03267(17) Uani 1 1 d . . . . .
Au06 Au 0.60751(5) 0.33273(5) 0.45702(4) 0.03404(17) Uani 1 1 d . . . . .
Au07 Au 0.59164(5) 0.58090(5) 0.43497(4) 0.03404(17) Uani 1 1 d . . . . .
Au08 Au 0.84808(6) 0.50202(5) 0.73557(5) 0.03838(19) Uani 1 1 d . . . . .
Au09 Au 0.73853(5) 0.66213(5) 0.74525(4) 0.03531(18) Uani 1 1 d . . . . .
Au0A Au 0.78849(6) 0.72403(6) 0.55790(5) 0.0414(2) Uani 1 1 d . . . . .
Au0B Au 0.92441(6) 0.70440(6) 0.72845(5) 0.0415(2) Uani 1 1 d . . . . .
S00C S 0.7444(3) 0.4332(3) 0.4866(3) 0.0355(9) Uani 1 1 d . . . . .
S00D S 0.7179(3) 0.6417(3) 0.4144(3) 0.0400(10) Uani 1 1 d . . . . .
S00E S 0.4801(3) 0.2187(3) 0.4233(3) 0.0376(10) Uani 1 1 d . . . . .
S00F S 0.7181(3) 0.4016(3) 0.7161(3) 0.0377(9) Uani 1 1 d . . . . .
P00G P 0.4901(3) 0.6521(3) 0.7757(3) 0.0367(10) Uani 1 1 d . . . . .
P00H P 0.7725(4) 0.7403(3) 0.8847(3) 0.0394(11) Uani 1 1 d . . . . .
S00I S 0.9885(4) 0.5886(3) 0.7582(3) 0.0459(11) Uani 1 1 d . . . . .
S00J S 0.8735(4) 0.8246(3) 0.6963(3) 0.0494(12) Uani 1 1 d . . . . .
C00M C 0.4842(13) 0.5654(13) 0.8156(11) 0.038(4) Uani 1 1 d . U . . .
C00N C 0.9781(16) 0.8900(16) 0.6961(14) 0.057(6) Uani 1 1 d . U . . .
H00N H 1.003946 0.844990 0.661462 0.068 Uiso 1 1 calc R . . . .
C00O C 0.6784(14) 0.7248(14) 0.9136(12) 0.047(5) Uani 1 1 d . U . . .
H00A H 0.663343 0.658990 0.903260 0.056 Uiso 1 1 calc R . . . .
H00B H 0.704266 0.761959 0.974784 0.056 Uiso 1 1 calc R . . . .
C00P C 0.2919(13) 0.6197(14) 0.7171(12) 0.045(5) Uani 1 1 d . U . . .
H00P H 0.292572 0.555927 0.695855 0.054 Uiso 1 1 calc R . . . .
C00Q C 0.5810(13) 0.7496(13) 0.8705(12) 0.044(4) Uani 1 1 d . U . . .
H00C H 0.594510 0.800362 0.855454 0.053 Uiso 1 1 calc R . . . .
H00D H 0.553729 0.772794 0.911306 0.053 Uiso 1 1 calc R . . . .
C00R C 0.5339(14) 0.4930(14) 0.7966(12) 0.046(5) Uani 1 1 d . U . . .
H00R H 0.565617 0.488249 0.761796 0.055 Uiso 1 1 calc R . . . .
C00S C 0.7247(12) 0.2864(11) 0.6525(11) 0.035(4) Uani 1 1 d . U . . .
H00S H 0.720684 0.284642 0.598424 0.041 Uiso 1 1 calc R . . . .
C00T C 0.3762(12) 0.6874(12) 0.7582(11) 0.036(4) Uani 1 1 d . U . . .
C00U C 0.6403(14) 0.2147(14) 0.6341(13) 0.049(5) Uani 1 1 d . U . . .
H00E H 0.578999 0.226631 0.600678 0.059 Uiso 1 1 calc R . . . .
H00F H 0.640105 0.220529 0.687473 0.059 Uiso 1 1 calc R . . . .
C00V C 0.8692(14) 0.7122(13) 0.9568(11) 0.040(4) Uani 1 1 d . U . . .
C00W C 0.8619(13) 0.6204(14) 0.9412(12) 0.042(4) Uani 1 1 d . U . . .
H00W H 0.809569 0.575599 0.891869 0.051 Uiso 1 1 calc R . . . .
C00X C 0.6801(15) 0.7292(15) 0.3755(13) 0.048(5) Uani 1 1 d . U . . .
H00X H 0.638634 0.696740 0.313648 0.058 Uiso 1 1 calc R . . . .
C00Y C 0.8216(13) 0.2633(13) 0.6988(13) 0.046(5) Uani 1 1 d . U . . .
H00G H 0.876347 0.306826 0.706459 0.056 Uiso 1 1 calc R . . . .
H00H H 0.829226 0.271208 0.754987 0.056 Uiso 1 1 calc R . . . .
C00Z C 0.8259(14) 0.2805(13) 0.4751(12) 0.043(4) Uani 1 1 d . U . . .
H00I H 0.772365 0.247329 0.478426 0.052 Uiso 1 1 calc R . . . .
H00J H 0.805208 0.269732 0.415945 0.052 Uiso 1 1 calc R . . . .
C010 C 0.8464(12) 0.3847(12) 0.5294(11) 0.034(4) Uani 1 1 d . U . . .
H010 H 0.856735 0.393677 0.586929 0.040 Uiso 1 1 calc R . . . .
C011 C 1.0017(16) 0.6586(15) 1.0696(13) 0.054(5) Uani 1 1 d . U . . .
H011 H 1.046372 0.640696 1.109076 0.065 Uiso 1 1 calc R . . . .
C012 C 0.8081(14) 0.8659(14) 0.9224(12) 0.042(4) Uani 1 1 d . U . . .
C014 C 0.9393(17) 0.7777(17) 1.0293(15) 0.063(6) Uani 1 1 d . U . . .
H014 H 0.942165 0.841551 1.042441 0.076 Uiso 1 1 calc R . . . .
C015 C 0.3617(16) 0.0584(15) 0.2875(14) 0.057(6) Uani 1 1 d . U . . .
H01A H 0.369162 0.034680 0.330139 0.069 Uiso 1 1 calc R . . . .
H01B H 0.306543 0.088613 0.279894 0.069 Uiso 1 1 calc R . . . .
C016 C 0.9286(15) 0.5909(15) 0.9950(13) 0.052(5) Uani 1 1 d . U . . .
H016 H 0.924621 0.526945 0.981558 0.062 Uiso 1 1 calc R . . . .
C017 C 0.9345(12) 0.4395(12) 0.5362(11) 0.036(4) Uani 1 1 d . U . . .
H01C H 0.947817 0.504695 0.576310 0.043 Uiso 1 1 calc R . . . .
H01D H 0.921566 0.438605 0.480932 0.043 Uiso 1 1 calc R . . . .
C018 C 0.4389(17) 0.5730(16) 0.8686(14) 0.057(6) Uani 1 1 d . U . . .
H018 H 0.407046 0.621539 0.881634 0.069 Uiso 1 1 calc R . . . .
C019 C 1.0236(15) 0.4003(16) 0.5659(15) 0.058(6) Uani 1 1 d . U . . .
H01E H 1.041499 0.407534 0.623845 0.070 Uiso 1 1 calc R . . . .
H01F H 1.078978 0.434594 0.565607 0.070 Uiso 1 1 calc R . . . .
C01A C 1.1527(16) 0.7096(16) 0.8960(15) 0.062(6) Uani 1 1 d . U . . .
H01G H 1.127187 0.761414 0.885481 0.074 Uiso 1 1 calc R . . . .
H01H H 1.184978 0.685204 0.859376 0.074 Uiso 1 1 calc R . . . .
C01B C 0.5397(17) 0.0836(17) 0.3220(15) 0.066(6) Uani 1 1 d . U . . .
H01I H 0.554306 0.059860 0.365497 0.080 Uiso 1 1 calc R . . . .
H01J H 0.598004 0.128660 0.337295 0.080 Uiso 1 1 calc R . . . .
C01C C 0.6244(16) 0.7881(16) 0.4148(15) 0.057(6) Uani 1 1 d . U . . .
H01K H 0.563587 0.748024 0.401435 0.069 Uiso 1 1 calc R . . . .
H01L H 0.662835 0.816769 0.476414 0.069 Uiso 1 1 calc R . . . .
C01E C 0.4255(18) -0.0676(18) 0.2115(17) 0.075(7) Uani 1 1 d . U . . .
H01M H 0.410999 -0.120384 0.157818 0.090 Uiso 1 1 calc R . . . .
H01N H 0.437842 -0.091017 0.255043 0.090 Uiso 1 1 calc R . . . .
C01F C 0.7397(14) 0.0951(14) 0.6361(13) 0.048(5) Uani 1 1 d . U . . .
H01O H 0.743147 0.030947 0.605993 0.057 Uiso 1 1 calc R . . . .
H01P H 0.742537 0.102343 0.690801 0.057 Uiso 1 1 calc R . . . .
C01H C 0.3430(17) -0.0226(15) 0.2029(14) 0.062(6) Uani 1 1 d . U . . .
H01Q H 0.283822 -0.069000 0.183779 0.074 Uiso 1 1 calc R . . . .
H01R H 0.332068 0.001463 0.159942 0.074 Uiso 1 1 calc R . . . .
C01I C 0.5336(16) 0.4285(15) 0.8320(13) 0.054(5) Uani 1 1 d . U . . .
H01S H 0.565916 0.379908 0.820984 0.065 Uiso 1 1 calc R . . . .
C01J C 0.8695(15) 1.0512(16) 0.9777(14) 0.056(5) Uani 1 1 d . U . . .
H01T H 0.885516 1.116023 0.994140 0.067 Uiso 1 1 calc R . . . .
C01K C 0.8240(15) 0.1641(14) 0.6495(14) 0.054(5) Uani 1 1 d . U . . .
H01U H 0.885841 0.151027 0.680406 0.065 Uiso 1 1 calc R . . . .
H01V H 0.819960 0.156916 0.594452 0.065 Uiso 1 1 calc R . . . .
C01L C 0.7723(16) 0.7919(17) 0.3909(16) 0.063(6) Uani 1 1 d . U . . .
H01W H 0.816372 0.821948 0.451604 0.075 Uiso 1 1 calc R . . . .
H01X H 0.806667 0.753932 0.361506 0.075 Uiso 1 1 calc R . . . .
C01M C 0.2040(16) 0.6481(17) 0.7073(14) 0.058(6) Uani 1 1 d . U . . .
H01Y H 0.145549 0.602549 0.681524 0.069 Uiso 1 1 calc R . . . .
C01N C 0.8191(16) 1.0202(16) 1.0063(14) 0.057(6) Uani 1 1 d . U . . .
H01Z H 0.807440 1.062630 1.050003 0.069 Uiso 1 1 calc R . . . .
C01P C 0.7806(17) 0.9261(17) 0.9753(15) 0.064(6) Uani 1 1 d . U . . .
H01 H 0.735596 0.904971 0.991323 0.076 Uiso 1 1 calc R . . . .
C01R C 1.0710(14) 0.6364(14) 0.8714(12) 0.045(5) Uani 1 1 d . U . . .
H0AA H 1.033638 0.663113 0.903641 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4565(13) 0.1298(13) 0.3166(13) 0.045(5) Uani 1 1 d . U . . .
H6 H 0.446146 0.159560 0.277109 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2017(16) 0.7394(16) 0.7342(14) 0.058(6) Uani 1 1 d . U . . .
H7 H 0.141739 0.756526 0.725597 0.069 Uiso 1 1 calc R . . . .
C8 C 1.0001(17) 0.2963(16) 0.5065(16) 0.065(6) Uani 1 1 d . U . . .
H8A H 0.988315 0.289803 0.449705 0.077 Uiso 1 1 calc R . . . .
H8B H 1.056018 0.269801 0.527163 0.077 Uiso 1 1 calc R . . . .
C9 C 0.8633(15) 0.8999(16) 0.8951(14) 0.056(6) Uani 1 1 d . U . . .
H9 H 0.877938 0.857636 0.853414 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6462(15) 0.1142(15) 0.5849(14) 0.057(6) Uani 1 1 d . U . . .
H10A H 0.590321 0.069132 0.573718 0.068 Uiso 1 1 calc R . . . .
H10B H 0.643991 0.107244 0.530475 0.068 Uiso 1 1 calc R . . . .
C12 C 0.3729(16) 0.7789(15) 0.7862(14) 0.054(5) Uani 1 1 d . U . . .
H12 H 0.431839 0.824616 0.815052 0.064 Uiso 1 1 calc R . . . .
C13 C 0.6904(19) 0.9281(18) 0.4008(17) 0.072(7) Uani 1 1 d . U . . .
H13A H 0.670630 0.972660 0.376134 0.086 Uiso 1 1 calc R . . . .
H13B H 0.732356 0.963222 0.461567 0.086 Uiso 1 1 calc R . . . .
C14 C 0.9008(17) 0.9953(16) 0.9252(15) 0.061(6) Uani 1 1 d . U . . .
H14 H 0.945066 1.018323 0.909446 0.073 Uiso 1 1 calc R . . . .
C15 C 1.1101(19) 0.5602(19) 0.8952(17) 0.075(7) Uani 1 1 d . U . . .
H15A H 1.055722 0.514904 0.885989 0.090 Uiso 1 1 calc R . . . .
H15B H 1.138948 0.527347 0.857781 0.090 Uiso 1 1 calc R . . . .
C16 C 0.5114(18) 0.0027(18) 0.2356(16) 0.072(7) Uani 1 1 d . U . . .
H16A H 0.497331 0.027161 0.192633 0.087 Uiso 1 1 calc R . . . .
H16B H 0.566516 -0.026898 0.237711 0.087 Uiso 1 1 calc R . . . .
C18 C 1.2282(17) 0.7475(18) 0.9866(15) 0.068(7) Uani 1 1 d . U . . .
H18A H 1.281837 0.794462 0.996681 0.081 Uiso 1 1 calc R . . . .
H18B H 1.199104 0.777333 1.024660 0.081 Uiso 1 1 calc R . . . .
C20 C 0.2868(18) 0.8075(19) 0.7741(16) 0.071(7) Uani 1 1 d . U . . .
H20 H 0.285992 0.871297 0.792469 0.086 Uiso 1 1 calc R . . . .
C21 C 0.4421(18) 0.5068(18) 0.9017(15) 0.067(6) Uani 1 1 d . U . . .
H21 H 0.412646 0.511647 0.938115 0.080 Uiso 1 1 calc R . . . .
C22 C 1.266(2) 0.668(2) 1.0029(19) 0.087(9) Uani 1 1 d . U . . .
H22A H 1.298274 0.640332 0.966803 0.104 Uiso 1 1 calc R . . . .
H22B H 1.314499 0.690611 1.062117 0.104 Uiso 1 1 calc R . . . .
C23 C 0.9106(15) 0.2434(16) 0.5021(16) 0.059(6) Uani 1 1 d . U . . .
H23A H 0.895838 0.177725 0.462638 0.071 Uiso 1 1 calc R . . . .
H23B H 0.925085 0.245660 0.558080 0.071 Uiso 1 1 calc R . . . .
C26 C 0.600(2) 0.863(2) 0.386(2) 0.095(10) Uani 1 1 d . U . . .
H26A H 0.566097 0.900406 0.415896 0.114 Uiso 1 1 calc R . . . .
H26B H 0.555813 0.834348 0.325337 0.114 Uiso 1 1 calc R . . . .
C27 C 0.7443(19) 0.8665(18) 0.3585(17) 0.070(7) Uani 1 1 d . U . . .
H27A H 0.803626 0.905768 0.368274 0.084 Uiso 1 1 calc R . . . .
H27B H 0.702924 0.835811 0.297266 0.084 Uiso 1 1 calc R . . . .
C28 C 0.487(2) 0.4357(19) 0.8825(16) 0.075(7) Uani 1 1 d . U . . .
H28 H 0.485454 0.390737 0.903879 0.090 Uiso 1 1 calc R . . . .
C29 C 1.0093(19) 0.7491(19) 1.0860(17) 0.073(7) Uani 1 1 d . U . . .
H29 H 1.061309 0.794254 1.135406 0.088 Uiso 1 1 calc R . . . .
C31 C 0.9418(16) 0.9562(16) 0.6557(12) 0.069(7) Uani 1 1 d D U . . .
H31A H 0.895213 0.920274 0.596133 0.082 Uiso 1 1 calc R . . . .
H31B H 0.908233 0.995973 0.684766 0.082 Uiso 1 1 calc R . . . .
C34 C 1.0525(17) 0.9358(18) 0.7813(12) 0.086(9) Uani 1 1 d D U . . .
H34A H 1.077300 0.889482 0.802114 0.104 Uiso 1 1 calc R . . . .
H34B H 1.026271 0.975043 0.818267 0.104 Uiso 1 1 calc R . . . .
C37 C 1.096(2) 1.0622(19) 0.7431(18) 0.078(8) Uani 1 1 d . U . . .
H37A H 1.068019 1.103838 0.777471 0.094 Uiso 1 1 calc R . . . .
H37B H 1.148475 1.100841 0.743488 0.094 Uiso 1 1 calc R . . . .
C39 C 1.136(2) 0.997(2) 0.781(2) 0.093(9) Uani 1 1 d . U . . .
H39A H 1.186383 1.032357 0.838853 0.111 Uiso 1 1 calc R . . . .
H39B H 1.165214 0.956312 0.747760 0.111 Uiso 1 1 calc R . . . .
C40 C 1.185(2) 0.596(2) 0.9853(18) 0.089(9) Uani 1 1 d . U . . .
H40A H 1.155355 0.622788 1.023307 0.107 Uiso 1 1 calc R . . . .
H40B H 1.210843 0.544190 0.995956 0.107 Uiso 1 1 calc R . . . .
C42 C 1.0244(19) 1.0142(19) 0.6615(17) 0.074(7) Uani 1 1 d . U . . .
H42A H 1.052913 0.974431 0.627009 0.089 Uiso 1 1 calc R . . . .
H42B H 1.000977 1.059076 0.638224 0.089 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Au02 2.6923(8) 2_666 ?
Au01 Au02 2.6923(8) . ?
Au01 Au03 3.2006(8) . ?
Au01 Au03 3.2006(8) 2_666 ?
Au01 Au04 2.7627(7) 2_666 ?
Au01 Au04 2.7627(7) . ?
Au01 Au05 2.9908(8) . ?
Au01 Au05 2.9908(7) 2_666 ?
Au01 Au06 3.2421(8) . ?
Au01 Au06 3.2422(8) 2_666 ?
Au01 Au07 2.7425(7) 2_666 ?
Au01 Au07 2.7425(7) . ?
Au02 Au03 2.8611(10) . ?
Au02 Au04 2.7786(11) . ?
Au02 Au06 2.9945(10) . ?
Au02 Au07 2.7350(10) 2_666 ?
Au02 Au09 3.3326(11) . ?
Au02 S00F 2.373(4) . ?
Au03 Au05 2.6591(10) . ?
Au03 Au07 3.1382(10) . ?
Au03 Au08 3.0905(11) . ?
Au03 Au09 2.6811(10) . ?
Au03 Au0A 3.1230(11) . ?
Au03 Au0B 3.1190(11) . ?
Au03 S00C 2.392(4) . ?
Au04 Au05 2.8452(10) . ?
Au04 Au06 2.9916(11) 2_666 ?
Au04 Au07 2.7755(10) 2_666 ?
Au04 Au09 2.9965(10) . ?
Au04 P00G 2.296(4) . ?
Au05 Au06 3.3328(10) 2_666 ?
Au05 Au07 2.8916(10) . ?
Au05 Au09 2.7290(10) . ?
Au05 Au0A 3.0258(11) . ?
Au05 S00E 2.351(4) 2_666 ?
Au06 S00C 2.317(4) . ?
Au06 S00E 2.310(4) . ?
Au07 Au0A 3.1151(11) . ?
Au07 S00D 2.354(4) . ?
Au08 Au09 3.1332(12) . ?
Au08 S00F 2.311(5) . ?
Au08 S00I 2.298(5) . ?
Au09 Au0B 3.0680(11) . ?
Au09 P00H 2.308(4) . ?
Au0A Au0B 3.2619(11) . ?
Au0A S00D 2.303(5) . ?
Au0A S00J 2.291(5) . ?
Au0B S00I 2.295(5) . ?
Au0B S00J 2.312(5) . ?
S00C C010 1.832(18) . ?
S00D C00X 1.83(2) . ?
S00E C6 1.882(19) . ?
S00F C00S 1.829(18) . ?
P00G C00M 1.821(19) . ?
P00G C00Q 1.840(18) . ?
P00G C00T 1.820(18) . ?
P00H C00O 1.77(2) . ?
P00H C00V 1.806(19) . ?
P00H C012 1.83(2) . ?
S00I C01R 1.851(19) . ?
S00J C00N 1.87(2) . ?
C00M C00R 1.44(3) . ?
C00M C018 1.41(3) . ?
C00N C31 1.54(3) . ?
C00N C34 1.44(3) . ?
C00O C00Q 1.56(3) . ?
C00P C00T 1.38(3) . ?
C00P C01M 1.42(3) . ?
C00R C01I 1.42(3) . ?
C00S C00U 1.52(2) . ?
C00S C00Y 1.56(2) . ?
C00T C12 1.37(3) . ?
C00U C10 1.56(3) . ?
C00V C00W 1.37(3) . ?
C00V C014 1.35(3) . ?
C00W C016 1.39(3) . ?
C00X C01C 1.50(3) . ?
C00X C01L 1.55(3) . ?
C00Y C01K 1.53(3) . ?
C00Z C010 1.54(2) . ?
C00Z C23 1.45(3) . ?
C010 C017 1.51(2) . ?
C011 C016 1.40(3) . ?
C011 C29 1.35(3) . ?
C012 C01P 1.34(3) . ?
C012 C9 1.34(3) . ?
C014 C29 1.44(4) . ?
C015 C01H 1.56(3) . ?
C015 C6 1.57(3) . ?
C017 C019 1.54(3) . ?
C018 C21 1.41(3) . ?
C019 C8 1.55(3) . ?
C01A C01R 1.46(3) . ?
C01A C18 1.52(3) . ?
C01B C6 1.50(3) . ?
C01B C16 1.55(3) . ?
C01C C26 1.50(4) . ?
C01E C01H 1.48(3) . ?
C01E C16 1.48(3) . ?
C01F C01K 1.53(3) . ?
C01F C10 1.52(3) . ?
C01I C28 1.39(3) . ?
C01J C01N 1.28(3) . ?
C01J C14 1.34(3) . ?
C01L C27 1.54(3) . ?
C01M C7 1.36(3) . ?
C01N C01P 1.39(3) . ?
C01R C15 1.53(3) . ?
C7 C20 1.39(3) . ?
C8 C23 1.53(3) . ?
C9 C14 1.41(3) . ?
C12 C20 1.39(3) . ?
C13 C26 1.55(3) . ?
C13 C27 1.53(4) . ?
C15 C40 1.51(4) . ?
C18 C22 1.52(4) . ?
C21 C28 1.37(4) . ?
C22 C40 1.48(4) . ?
C31 C42 1.47(3) . ?
C34 C39 1.57(3) . ?
C37 C39 1.51(4) . ?
C37 C42 1.39(3) . ?

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
Au02 Au01 Au02 180.0 2_666 . ?
Au02 Au01 Au03 57.32(2) . . ?
Au02 Au01 Au03 57.32(2) 2_666 2_666 ?
Au02 Au01 Au03 122.68(2) 2_666 . ?
Au02 Au01 Au03 122.68(2) . 2_666 ?
Au02 Au01 Au04 61.23(2) 2_666 2_666 ?
Au02 Au01 Au04 118.77(2) 2_666 . ?
Au02 Au01 Au04 118.77(2) . 2_666 ?
Au02 Au01 Au04 61.23(2) . . ?
Au02 Au01 Au05 91.66(2) 2_666 . ?
Au02 Au01 Au05 91.66(2) . 2_666 ?
Au02 Au01 Au05 88.34(2) . . ?
Au02 Au01 Au05 88.34(2) 2_666 2_666 ?
Au02 Au01 Au06 120.24(2) 2_666 . ?
Au02 Au01 Au06 120.24(2) . 2_666 ?
Au02 Au01 Au06 59.76(2) 2_666 2_666 ?
Au02 Au01 Au06 59.76(2) . . ?
Au02 Au01 Au07 60.42(2) 2_666 . ?
Au02 Au01 Au07 119.58(2) . . ?
Au02 Au01 Au07 119.58(2) 2_666 2_666 ?
Au02 Au01 Au07 60.42(2) . 2_666 ?
Au03 Au01 Au03 180.0 . 2_666 ?
Au03 Au01 Au06 114.854(19) . 2_666 ?
Au03 Au01 Au06 65.146(19) . . ?
Au03 Au01 Au06 65.146(19) 2_666 2_666 ?
Au03 Au01 Au06 114.854(19) 2_666 . ?
Au04 Au01 Au03 80.99(2) 2_666 2_666 ?
Au04 Au01 Au03 99.01(2) 2_666 . ?
Au04 Au01 Au03 80.99(2) . . ?
Au04 Au01 Au03 99.01(2) . 2_666 ?
Au04 Au01 Au04 180.00(3) 2_666 . ?
Au04 Au01 Au05 120.89(2) . 2_666 ?
Au04 Au01 Au05 120.88(2) 2_666 . ?
Au04 Au01 Au05 59.12(2) . . ?
Au04 Au01 Au05 59.11(2) 2_666 2_666 ?
Au04 Au01 Au06 120.88(2) . . ?
Au04 Au01 Au06 59.12(2) 2_666 . ?
Au04 Au01 Au06 120.88(2) 2_666 2_666 ?
Au04 Au01 Au06 59.12(2) . 2_666 ?
Au05 Au01 Au03 129.27(2) 2_666 . ?
Au05 Au01 Au03 50.73(2) 2_666 2_666 ?
Au05 Au01 Au03 50.73(2) . . ?
Au05 Au01 Au03 129.269(19) . 2_666 ?
Au05 Au01 Au05 180.0 . 2_666 ?
Au05 Au01 Au06 115.50(2) . . ?
Au05 Au01 Au06 64.50(2) . 2_666 ?
Au05 Au01 Au06 115.50(2) 2_666 2_666 ?
Au05 Au01 Au06 64.50(2) 2_666 . ?
Au06 Au01 Au06 180.0 . 2_666 ?
Au07 Au01 Au03 116.80(2) . 2_666 ?
Au07 Au01 Au03 116.80(2) 2_666 . ?
Au07 Au01 Au03 63.20(2) . . ?
Au07 Au01 Au03 63.20(2) 2_666 2_666 ?
Au07 Au01 Au04 119.45(2) 2_666 2_666 ?
Au07 Au01 Au04 60.55(2) 2_666 . ?
Au07 Au01 Au04 60.55(2) . 2_666 ?
Au07 Au01 Au04 119.45(2) . . ?
Au07 Au01 Au05 119.61(2) 2_666 . ?
Au07 Au01 Au05 60.39(2) . . ?
Au07 Au01 Au05 60.39(2) 2_666 2_666 ?
Au07 Au01 Au05 119.61(2) . 2_666 ?
Au07 Au01 Au06 87.30(2) . . ?
Au07 Au01 Au06 87.30(2) 2_666 2_666 ?
Au07 Au01 Au06 92.70(2) 2_666 . ?
Au07 Au01 Au06 92.71(2) . 2_666 ?
Au07 Au01 Au07 180.0 . 2_666 ?
Au01 Au02 Au03 70.31(2) . . ?
Au01 Au02 Au04 60.64(2) . . ?
Au01 Au02 Au06 69.28(2) . . ?
Au01 Au02 Au07 60.70(2) . 2_666 ?
Au01 Au02 Au09 91.60(3) . . ?
Au03 Au02 Au06 72.61(3) . . ?
Au03 Au02 Au09 50.60(2) . . ?
Au04 Au02 Au03 87.12(3) . . ?
Au04 Au02 Au06 129.79(3) . . ?
Au04 Au02 Au09 57.88(2) . . ?
Au06 Au02 Au09 123.14(3) . . ?
Au07 Au02 Au03 129.79(3) 2_666 . ?
Au07 Au02 Au04 60.44(3) 2_666 . ?
Au07 Au02 Au06 98.51(3) 2_666 . ?
Au07 Au02 Au09 118.21(3) 2_666 . ?
S00F Au02 Au01 169.40(12) . . ?
S00F Au02 Au03 100.61(11) . . ?
S00F Au02 Au04 125.79(12) . . ?
S00F Au02 Au06 103.24(12) . . ?
S00F Au02 Au07 129.15(11) . 2_666 ?
S00F Au02 Au09 86.36(11) . . ?
Au02 Au03 Au01 52.373(19) . . ?
Au02 Au03 Au07 102.95(3) . . ?
Au02 Au03 Au08 69.55(3) . . ?
Au02 Au03 Au0A 153.51(4) . . ?
Au02 Au03 Au0B 128.42(3) . . ?
Au05 Au03 Au01 60.55(2) . . ?
Au05 Au03 Au02 91.77(3) . . ?
Au05 Au03 Au07 59.15(3) . . ?
Au05 Au03 Au08 126.61(3) . . ?
Au05 Au03 Au09 61.46(3) . . ?
Au05 Au03 Au0A 62.50(3) . . ?
Au05 Au03 Au0B 91.94(3) . . ?
Au07 Au03 Au01 51.261(17) . . ?
Au08 Au03 Au01 121.90(3) . . ?
Au08 Au03 Au07 169.67(3) . . ?
Au08 Au03 Au0A 129.90(3) . . ?
Au08 Au03 Au0B 67.33(3) . . ?
Au09 Au03 Au01 94.76(3) . . ?
Au09 Au03 Au02 73.85(3) . . ?
Au09 Au03 Au07 120.39(3) . . ?
Au09 Au03 Au08 65.31(3) . . ?
Au09 Au03 Au0A 96.99(3) . . ?
Au09 Au03 Au0B 63.34(3) . . ?
Au0A Au03 Au01 105.26(3) . . ?
Au0A Au03 Au07 59.67(2) . . ?
Au0B Au03 Au01 151.59(3) . . ?
Au0B Au03 Au07 122.59(3) . . ?
Au0B Au03 Au0A 63.01(2) . . ?
S00C Au03 Au01 91.66(10) . . ?
S00C Au03 Au02 94.82(11) . . ?
S00C Au03 Au05 137.75(11) . . ?
S00C Au03 Au07 78.72(11) . . ?
S00C Au03 Au08 94.55(11) . . ?
S00C Au03 Au09 159.18(12) . . ?
S00C Au03 Au0A 100.38(11) . . ?
S00C Au03 Au0B 115.30(11) . . ?
Au01 Au04 Au02 58.14(2) . . ?
Au01 Au04 Au05 64.44(2) . . ?
Au01 Au04 Au06 68.45(2) . 2_666 ?
Au01 Au04 Au07 59.36(2) . 2_666 ?
Au01 Au04 Au09 97.79(3) . . ?
Au02 Au04 Au05 89.68(3) . . ?
Au02 Au04 Au06 126.47(3) . 2_666 ?
Au02 Au04 Au09 70.37(3) . . ?
Au05 Au04 Au06 69.59(3) . 2_666 ?
Au05 Au04 Au09 55.63(2) . . ?
Au06 Au04 Au09 123.20(3) 2_666 . ?
Au07 Au04 Au02 59.00(3) 2_666 . ?
Au07 Au04 Au05 123.74(3) 2_666 . ?
Au07 Au04 Au06 91.87(3) 2_666 2_666 ?
Au07 Au04 Au09 129.23(4) 2_666 . ?
P00G Au04 Au01 161.13(12) . . ?
P00G Au04 Au02 124.54(13) . . ?
P00G Au04 Au05 131.16(12) . . ?
P00G Au04 Au06 104.76(13) . 2_666 ?
P00G Au04 Au07 104.55(12) . 2_666 ?
P00G Au04 Au09 100.46(12) . . ?
Au01 Au05 Au06 61.406(19) . 2_666 ?
Au01 Au05 Au0A 113.29(3) . . ?
Au03 Au05 Au01 68.72(2) . . ?
Au03 Au05 Au04 89.78(3) . . ?
Au03 Au05 Au06 129.61(3) . 2_666 ?
Au03 Au05 Au07 68.71(3) . . ?
Au03 Au05 Au09 59.67(3) . . ?
Au03 Au05 Au0A 66.28(3) . . ?
Au04 Au05 Au01 56.443(19) . . ?
Au04 Au05 Au06 57.27(2) . 2_666 ?
Au04 Au05 Au07 111.94(3) . . ?
Au04 Au05 Au0A 155.87(4) . . ?
Au07 Au05 Au01 55.547(19) . . ?
Au07 Au05 Au06 88.23(3) . 2_666 ?
Au07 Au05 Au0A 63.48(3) . . ?
Au09 Au05 Au01 98.68(3) . . ?
Au09 Au05 Au04 65.00(3) . . ?
Au09 Au05 Au06 120.35(3) . 2_666 ?
Au09 Au05 Au07 128.11(3) . . ?
Au09 Au05 Au0A 98.28(3) . . ?
Au0A Au05 Au06 141.27(3) . 2_666 ?
S00E Au05 Au01 100.70(11) 2_666 . ?
S00E Au05 Au03 163.87(12) 2_666 . ?
S00E Au05 Au04 94.25(11) 2_666 . ?
S00E Au05 Au06 43.86(11) 2_666 2_666 ?
S00E Au05 Au07 95.35(12) 2_666 . ?
S00E Au05 Au09 135.83(12) 2_666 . ?
S00E Au05 Au0A 109.60(11) 2_666 . ?
Au01 Au06 Au05 54.095(18) . 2_666 ?
Au02 Au06 Au01 50.960(19) . . ?
Au02 Au06 Au05 80.15(3) . 2_666 ?
Au04 Au06 Au01 52.427(19) 2_666 . ?
Au04 Au06 Au02 103.31(3) 2_666 . ?
Au04 Au06 Au05 53.14(2) 2_666 2_666 ?
S00C Au06 Au01 92.02(11) . . ?
S00C Au06 Au02 92.97(11) . . ?
S00C Au06 Au04 92.50(12) . 2_666 ?
S00C Au06 Au05 141.13(12) . 2_666 ?
S00E Au06 Au01 94.73(11) . . ?
S00E Au06 Au02 91.53(12) . . ?
S00E Au06 Au04 91.36(11) . 2_666 ?
S00E Au06 Au05 44.85(11) . 2_666 ?
S00E Au06 S00C 173.25(16) . . ?
Au01 Au07 Au03 65.54(2) . . ?
Au01 Au07 Au04 60.08(2) . 2_666 ?
Au01 Au07 Au05 64.06(2) . . ?
Au01 Au07 Au0A 118.04(3) . . ?
Au02 Au07 Au01 58.88(2) 2_666 . ?
Au02 Au07 Au03 123.48(3) 2_666 . ?
Au02 Au07 Au04 60.56(3) 2_666 2_666 ?
Au02 Au07 Au05 92.97(3) 2_666 . ?
Au02 Au07 Au0A 144.62(4) 2_666 . ?
Au04 Au07 Au03 100.22(3) 2_666 . ?
Au04 Au07 Au05 124.08(3) 2_666 . ?
Au04 Au07 Au0A 153.00(4) 2_666 . ?
Au05 Au07 Au03 52.14(2) . . ?
Au05 Au07 Au0A 60.36(3) . . ?
Au0A Au07 Au03 59.92(2) . . ?
S00D Au07 Au01 159.40(12) . . ?
S00D Au07 Au02 141.72(12) . 2_666 ?
S00D Au07 Au03 94.14(12) . . ?
S00D Au07 Au04 124.50(12) . 2_666 ?
S00D Au07 Au05 106.96(12) . . ?
S00D Au07 Au0A 47.33(11) . . ?
Au03 Au08 Au09 51.03(2) . . ?
S00F Au08 Au03 95.73(11) . . ?
S00F Au08 Au09 92.28(12) . . ?
S00I Au08 Au03 90.05(13) . . ?
S00I Au08 Au09 94.77(14) . . ?
S00I Au08 S00F 172.75(18) . . ?
Au03 Au09 Au02 55.55(2) . . ?
Au03 Au09 Au04 86.22(3) . . ?
Au03 Au09 Au05 58.87(3) . . ?
Au03 Au09 Au08 63.66(3) . . ?
Au03 Au09 Au0B 65.31(3) . . ?
Au04 Au09 Au02 51.75(2) . . ?
Au04 Au09 Au08 114.28(3) . . ?
Au04 Au09 Au0B 147.84(3) . . ?
Au05 Au09 Au02 81.06(3) . . ?
Au05 Au09 Au04 59.38(2) . . ?
Au05 Au09 Au08 122.39(3) . . ?
Au05 Au09 Au0B 91.71(3) . . ?
Au08 Au09 Au02 63.35(2) . . ?
Au0B Au09 Au02 114.52(3) . . ?
Au0B Au09 Au08 67.42(3) . . ?
P00H Au09 Au02 125.15(13) . . ?
P00H Au09 Au03 168.56(14) . . ?
P00H Au09 Au04 102.81(13) . . ?
P00H Au09 Au05 131.88(14) . . ?
P00H Au09 Au08 105.73(13) . . ?
P00H Au09 Au0B 107.50(13) . . ?
Au03 Au0A Au0B 58.43(2) . . ?
Au05 Au0A Au03 51.22(2) . . ?
Au05 Au0A Au07 56.16(2) . . ?
Au05 Au0A Au0B 82.91(3) . . ?
Au07 Au0A Au03 60.41(2) . . ?
Au07 Au0A Au0B 118.75(3) . . ?
S00D Au0A Au03 95.56(12) . . ?
S00D Au0A Au05 104.16(11) . . ?
S00D Au0A Au07 48.70(11) . . ?
S00D Au0A Au0B 140.59(13) . . ?
S00J Au0A Au03 94.41(13) . . ?
S00J Au0A Au05 84.50(14) . . ?
S00J Au0A Au07 140.57(14) . . ?
S00J Au0A Au0B 45.13(13) . . ?
S00J Au0A S00D 169.58(18) . . ?
Au03 Au0B Au0A 58.55(2) . . ?
Au09 Au0B Au03 51.35(2) . . ?
Au09 Au0B Au0A 86.93(3) . . ?
S00I Au0B Au03 89.40(12) . . ?
S00I Au0B Au09 96.59(13) . . ?
S00I Au0B Au0A 135.20(13) . . ?
S00I Au0B S00J 174.13(19) . . ?
S00J Au0B Au03 94.10(13) . . ?
S00J Au0B Au09 89.28(14) . . ?
S00J Au0B Au0A 44.62(13) . . ?
Au06 S00C Au03 94.88(16) . . ?
C010 S00C Au03 111.4(6) . . ?
C010 S00C Au06 105.8(6) . . ?
Au0A S00D Au07 83.96(15) . . ?
C00X S00D Au07 107.8(7) . . ?
C00X S00D Au0A 103.6(7) . . ?
Au06 S00E Au05 91.29(15) . 2_666 ?
C6 S00E Au05 103.3(7) . 2_666 ?
C6 S00E Au06 104.5(6) . . ?
Au08 S00F Au02 93.05(16) . . ?
C00S S00F Au02 105.3(6) . . ?
C00S S00F Au08 105.1(6) . . ?
C00M P00G Au04 111.9(6) . . ?
C00M P00G C00Q 101.2(9) . . ?
C00Q P00G Au04 117.0(6) . . ?
C00T P00G Au04 115.7(6) . . ?
C00T P00G C00M 104.6(9) . . ?
C00T P00G C00Q 104.7(9) . . ?
C00O P00H Au09 117.3(7) . . ?
C00O P00H C00V 101.5(9) . . ?
C00O P00H C012 103.7(9) . . ?
C00V P00H Au09 115.4(7) . . ?
C00V P00H C012 104.9(9) . . ?
C012 P00H Au09 112.4(7) . . ?
Au0B S00I Au08 97.1(2) . . ?
C01R S00I Au08 107.9(7) . . ?
C01R S00I Au0B 108.8(7) . . ?
Au0A S00J Au0B 90.25(18) . . ?
C00N S00J Au0A 102.1(7) . . ?
C00N S00J Au0B 106.4(8) . . ?
C00R C00M P00G 117.6(14) . . ?
C018 C00M P00G 121.2(16) . . ?
C018 C00M C00R 121.1(19) . . ?
C31 C00N S00J 108.5(16) . . ?
C34 C00N S00J 108.0(17) . . ?
C34 C00N C31 114.0(18) . . ?
C00Q C00O P00H 119.0(14) . . ?
C00T C00P C01M 118(2) . . ?
C00O C00Q P00G 114.0(14) . . ?
C01I C00R C00M 117(2) . . ?
C00U C00S S00F 109.5(14) . . ?
C00U C00S C00Y 109.5(15) . . ?
C00Y C00S S00F 110.9(12) . . ?
C00P C00T P00G 118.5(15) . . ?
C12 C00T P00G 121.6(15) . . ?
C12 C00T C00P 119.9(18) . . ?
C00S C00U C10 111.6(18) . . ?
C00W C00V P00H 117.0(14) . . ?
C014 C00V P00H 122.5(18) . . ?
C014 C00V C00W 120(2) . . ?
C00V C00W C016 122.2(19) . . ?
C01C C00X S00D 114.8(15) . . ?
C01C C00X C01L 109.4(19) . . ?
C01L C00X S00D 107.7(15) . . ?
C01K C00Y C00S 111.2(16) . . ?
C23 C00Z C010 111.8(16) . . ?
C00Z C010 S00C 111.2(12) . . ?
C017 C010 S00C 107.1(12) . . ?
C017 C010 C00Z 113.0(15) . . ?
C29 C011 C016 120(2) . . ?
C01P C012 P00H 123.5(18) . . ?
C9 C012 P00H 118.7(16) . . ?
C9 C012 C01P 118(2) . . ?
C00V C014 C29 119(2) . . ?
C01H C015 C6 108.0(18) . . ?
C00W C016 C011 118(2) . . ?
C010 C017 C019 111.6(16) . . ?
C00M C018 C21 119(2) . . ?
C017 C019 C8 109.2(17) . . ?
C01R C01A C18 116(2) . . ?
C6 C01B C16 108.5(19) . . ?
C26 C01C C00X 113(2) . . ?
C01H C01E C16 108(2) . . ?
C10 C01F C01K 108.0(17) . . ?
C01E C01H C015 111(2) . . ?
C28 C01I C00R 121(2) . . ?
C01N C01J C14 122(2) . . ?
C00Y C01K C01F 110.6(18) . . ?
C27 C01L C00X 110(2) . . ?
C7 C01M C00P 121(2) . . ?
C01J C01N C01P 122(2) . . ?
C012 C01P C01N 119(2) . . ?
C01A C01R S00I 112.3(15) . . ?
C01A C01R C15 108.6(19) . . ?
C15 C01R S00I 110.6(16) . . ?
C015 C6 S00E 105.2(14) . . ?
C01B C6 S00E 110.5(15) . . ?
C01B C6 C015 111.0(18) . . ?
C01M C7 C20 120(2) . . ?
C23 C8 C019 110(2) . . ?
C012 C9 C14 123(2) . . ?
C01F C10 C00U 109.7(17) . . ?
C00T C12 C20 123(2) . . ?
C27 C13 C26 107(2) . . ?
C01J C14 C9 115(2) . . ?
C40 C15 C01R 113(2) . . ?
C01E C16 C01B 111(2) . . ?
C22 C18 C01A 108(2) . . ?
C12 C20 C7 118(2) . . ?
C28 C21 C018 121(2) . . ?
C40 C22 C18 110(2) . . ?
C00Z C23 C8 113(2) . . ?
C01C C26 C13 113(2) . . ?
C13 C27 C01L 113(2) . . ?
C21 C28 C01I 121(2) . . ?
C011 C29 C014 120(2) . . ?
C42 C31 C00N 109(2) . . ?
C00N C34 C39 107(2) . . ?
C42 C37 C39 111(3) . . ?
C37 C39 C34 110(2) . . ?
C22 C40 C15 111(3) . . ?
C37 C42 C31 113(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.477 0.000 -0.977 812.6 19.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2119767'
loop_
_audit_author_name
_audit_author_address
'Li Qinzhen'
;Anhui University
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H220 Au25 P4 S16, 2(C12 H10 B0.5)'
_chemical_formula_sum            'C172 H240 Au25 B P4 S16'
_chemical_formula_weight         7879.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.7888(10)
_cell_length_b                   17.4433(4)
_cell_length_c                   31.9121(9)
_cell_angle_alpha                90
_cell_angle_beta                 129.254(2)
_cell_angle_gamma                90
_cell_volume                     21461.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20412
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.10
_cell_measurement_theta_min      6.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    33.236
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14272
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44862
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.654
_diffrn_reflns_theta_min         6.197
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11782
_reflns_number_total             19420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         19420
_refine_ls_number_restraints     707
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      0.864
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-B40 = C6AA-B40
 1.7 with sigma of 0.01
3. Restrained planarity
 B40, C46, C3AA, C34
 with sigma of 0.1
 B40, C6AA, C9AA, C7AA
 with sigma of 0.1
4. Rigid bond restraints
 B40, C103, C4AA, C2AA, C34, C3AA, C46, C6AA, C274, C5, C9AA, C7AA, C8AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
P00N \\sim C013 \\sim C014 \\sim C016 \\sim C01A \\sim C01B \\sim C01H \\sim
C11 \\sim C18 \\sim C26 \\sim C27 \\sim C35 \\sim C38 \\sim C0AA \\sim C44
\\sim C63 \\sim C012 \\sim C00S \\sim P00M \\sim C011 \\sim C01I \\sim C01S
\\sim C01Y \\sim C23 \\sim C9 \\sim C1AA \\sim C41 \\sim C60: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C00O) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C1AA) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C274) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: B40(0.5)
7.a Ternary CH refined with riding coordinates:
 C00O(H00O), C00R(H00R), C00T(H00T), C00U(H00U), C00W(H00W), C017(H017),
 C01G(H01Q), C1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C00V(H00B,H00A), C00Y(H00D,H00C), C00Z(H00E,H00F), C015(H01A,H01C), C018(H01D,
 H01E), C019(H01F,H01G), C01C(H01I,H01J), C01D(H01K,H01L), C01E(H01N,H01M),
 C01F(H01O,H01P), C01J(H01S,H01T), C01K(H01V,H01U), C01L(H01X,H01W), C01M(H,
 H01Y), C01N(H01Z,HA), C01O(HB,H01), C01P(H0AA,HC), C01Q(HD,H1AA), C01R(HE,
 H2AA), C01T(H4AA,HF), C01U(HG,H5AA), C01V(HH,H6AA), C01X(H7AA,HI), C2(H2A,H2B),
  C4(H4B,H4A), C7(H7A,H7B), C8(H8B,H8A), C10(H10B,H10A), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C19(H19B,H19A), C20(H20B,H20A),
  C21(H21A,H21B), C25(H25A,H25B), C28(H28B,H28A), C30(H30A,H30B), C33(H33B,
 H33A), C37(H37A,H37B)
7.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C012(H012), C013(H013), C01B(H01B), C38(H38), C63(H63), C44(H44),
 C016(H016), C01A(H01H), C01H(H01R), C01S(H3AA), C01Y(H8AA), C11(H11), C23(H23),
  C26(H26), C27(H27), C35(H35), C9(H9), C0AA(H0AB), C1AA(H1AB), C41(H41),
 C60(H60), C103(H103), C4AA(H4AB), C34(H34), C3AA(H3AB), C2AA(H2AB), C274(H274),
  C9AA(H9AA), C8AA(H8AB), C7AA(H7AB), C5(H5)
7.d Fitted hexagon refined as free rotating group:
 C013(C01B,C38,C63,C44,C18), C103(C4AA,C34,C46,C3AA,C2AA), C6AA(C274,C9AA,C8AA,
 C7AA,C5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.250000 0.250000 0.000000 0.02454(19) Uani 1 2 d S T P . .
Au02 Au 0.24937(2) 0.24055(4) 0.09680(2) 0.02667(14) Uani 1 1 d . . . . .
Au03 Au 0.24105(2) 0.39510(4) -0.06385(2) 0.02724(14) Uani 1 1 d . . . . .
Au04 Au 0.30037(2) 0.35802(4) 0.04667(2) 0.02853(14) Uani 1 1 d . . . . .
Au05 Au 0.30950(2) 0.22444(4) 0.01410(2) 0.02865(14) Uani 1 1 d . . . . .
Au06 Au 0.26007(2) 0.09320(4) -0.03878(2) 0.02937(15) Uani 1 1 d . . . . .
Au07 Au 0.20493(2) 0.12452(4) 0.06179(2) 0.03049(15) Uani 1 1 d . . . . .
Au08 Au 0.30961(2) 0.22398(4) 0.10281(2) 0.02815(14) Uani 1 1 d . . . . .
Au09 Au 0.31906(2) 0.22679(4) -0.07964(3) 0.03422(15) Uani 1 1 d . . . . .
Au0A Au 0.30274(2) 0.52979(4) 0.00285(3) 0.03618(16) Uani 1 1 d . . . . .
Au0B Au 0.12011(2) 0.11953(4) -0.04712(3) 0.03602(16) Uani 1 1 d . . . . .
Au0C Au 0.24635(2) 0.33842(4) -0.18399(3) 0.03422(16) Uani 1 1 d . . . . .
Au0D Au 0.23927(2) 0.50903(4) -0.13586(3) 0.03723(17) Uani 1 1 d . . . . .
S00E S 0.27198(10) 0.3685(2) 0.12758(15) 0.0307(8) Uani 1 1 d . . . . .
S00F S 0.20669(10) 0.4594(2) -0.04691(15) 0.0358(9) Uani 1 1 d . . . . .
S00G S 0.35404(10) 0.1928(2) 0.01030(15) 0.0349(9) Uani 1 1 d . . . . .
S00H S 0.28327(11) 0.2460(2) -0.17160(16) 0.0363(9) Uani 1 1 d . . . . .
S00I S 0.33759(10) 0.4645(3) 0.08277(16) 0.0387(10) Uani 1 1 d . . . . .
S00J S 0.20377(11) 0.4176(2) -0.20062(16) 0.0384(9) Uani 1 1 d . . . . .
S00K S 0.15523(10) 0.0567(2) 0.03528(15) 0.0361(9) Uani 1 1 d . . . . .
S00L S 0.27198(11) 0.6057(3) -0.07410(17) 0.0409(10) Uani 1 1 d . . . . .
P00M P 0.41776(10) 0.3303(3) 0.13108(16) 0.0389(10) Uani 1 1 d . U . . .
P00N P 0.36450(10) 0.2143(3) 0.18529(16) 0.0411(11) Uani 1 1 d . U . . .
C00O C 0.2176(4) 0.5601(9) -0.0358(6) 0.034(4) Uani 1 1 d . U . . .
H00O H 0.240849 0.566582 -0.026235 0.041 Uiso 1 1 calc R . . . .
C00R C 0.3069(4) 0.2777(10) -0.1949(6) 0.038(4) Uani 1 1 d . U . . .
H00R H 0.314342 0.332355 -0.184256 0.046 Uiso 1 1 calc R . . . .
C00S C 0.3994(4) 0.2622(10) 0.1476(6) 0.038(3) Uani 1 1 d . U . . .
H00S H 0.395525 0.212123 0.133004 0.046 Uiso 1 1 calc R . . . .
C00T C 0.2515(4) 0.4163(10) 0.1526(6) 0.037(4) Uani 1 1 d . U . . .
H00T H 0.228440 0.392228 0.135819 0.045 Uiso 1 1 calc R . . . .
C00U C 0.3035(4) 0.6292(9) -0.0821(6) 0.036(4) Uani 1 1 d . U . . .
H00U H 0.313024 0.581149 -0.085345 0.044 Uiso 1 1 calc R . . . .
C00V C 0.1906(4) 0.6042(10) -0.0886(7) 0.042(4) Uani 1 1 d . U . . .
H00B H 0.191365 0.584986 -0.117042 0.051 Uiso 1 1 calc R . . . .
H00A H 0.167239 0.593392 -0.100381 0.051 Uiso 1 1 calc R . . . .
C00W C 0.1403(5) 0.0818(11) 0.0727(7) 0.047(4) Uani 1 1 d . U . . .
H00W H 0.149398 0.133817 0.089044 0.056 Uiso 1 1 calc R . . . .
C00Y C 0.1548(4) 0.0242(9) 0.1177(6) 0.040(4) Uani 1 1 d . U . . .
H00D H 0.149781 -0.027868 0.102037 0.048 Uiso 1 1 calc R . . . .
H00C H 0.180303 0.030185 0.143723 0.048 Uiso 1 1 calc R . . . .
C00Z C 0.2471(4) 0.5004(10) 0.1414(7) 0.041(4) Uani 1 1 d . U . . .
H00E H 0.269723 0.522926 0.156012 0.049 Uiso 1 1 calc R . . . .
H00F H 0.230878 0.508727 0.101817 0.049 Uiso 1 1 calc R . . . .
C011 C 0.4513(6) 0.2758(14) 0.1375(9) 0.071(4) Uani 1 1 d . U . . .
C012 C 0.3906(4) 0.2746(10) 0.1785(6) 0.038(3) Uani 1 1 d . U . . .
H012 H 0.399011 0.320453 0.199264 0.045 Uiso 1 1 calc R . . . .
C013 C 0.3469(3) 0.2730(9) 0.2469(5) 0.070(3) Uani 1 1 d . U . . .
H013 H 0.323440 0.266386 0.215311 0.084 Uiso 1 1 calc R . . . .
C01B C 0.3544(4) 0.3015(9) 0.2940(6) 0.076(4) Uani 1 1 d G U . . .
H01B H 0.336108 0.314347 0.294566 0.091 Uiso 1 1 calc R . . . .
C38 C 0.3887(4) 0.3111(10) 0.3402(5) 0.087(4) Uani 1 1 d G U . . .
H38 H 0.393845 0.330573 0.372363 0.104 Uiso 1 1 calc R . . . .
C63 C 0.4155(3) 0.2923(10) 0.3393(5) 0.095(4) Uani 1 1 d G U . . .
H63 H 0.438913 0.298839 0.370908 0.115 Uiso 1 1 calc R . . . .
C44 C 0.4079(3) 0.2638(10) 0.2922(7) 0.091(4) Uani 1 1 d G U . . .
H44 H 0.426245 0.250877 0.291654 0.109 Uiso 1 1 calc R . . . .
C18 C 0.3737(4) 0.2541(9) 0.2460(5) 0.078(4) Uani 1 1 d G U . . .
C014 C 0.3861(6) 0.1212(14) 0.2047(10) 0.072(4) Uani 1 1 d . U . . .
C015 C 0.1414(4) 0.0294(12) 0.1482(7) 0.051(5) Uani 1 1 d . U . . .
H01A H 0.151078 0.075799 0.171256 0.061 Uiso 1 1 calc R . . . .
H01C H 0.149440 -0.015790 0.172171 0.061 Uiso 1 1 calc R . . . .
C016 C 0.4766(4) 0.4362(11) 0.2773(7) 0.045(3) Uani 1 1 d . U . . .
H016 H 0.492010 0.421908 0.314437 0.054 Uiso 1 1 calc R . . . .
C017 C 0.3571(5) 0.0863(10) 0.0131(7) 0.041(4) Uani 1 1 d . U . . .
H017 H 0.333413 0.064160 -0.006585 0.049 Uiso 1 1 calc R . . . .
C018 C 0.2857(5) 0.6794(11) -0.1345(7) 0.046(4) Uani 1 1 d . U . . .
H01D H 0.266673 0.650240 -0.166625 0.055 Uiso 1 1 calc R . . . .
H01E H 0.275796 0.726359 -0.131608 0.055 Uiso 1 1 calc R . . . .
C019 C 0.2766(4) 0.4022(10) 0.2149(6) 0.039(4) Uani 1 1 d . U . . .
H01F H 0.299766 0.423920 0.231504 0.046 Uiso 1 1 calc R . . . .
H01G H 0.279179 0.346588 0.222669 0.046 Uiso 1 1 calc R . . . .
C01A C 0.4608(4) 0.3822(11) 0.2382(7) 0.043(3) Uani 1 1 d . U . . .
H01H H 0.465061 0.330104 0.249348 0.052 Uiso 1 1 calc R . . . .
C01C C 0.2837(5) 0.2695(13) -0.2556(7) 0.057(5) Uani 1 1 d . U . . .
H01I H 0.263744 0.304795 -0.272096 0.069 Uiso 1 1 calc R . . . .
H01J H 0.274462 0.216586 -0.265421 0.069 Uiso 1 1 calc R . . . .
C01D C 0.2192(5) 0.5937(11) 0.0103(7) 0.050(5) Uani 1 1 d . U . . .
H01K H 0.238921 0.570709 0.045087 0.059 Uiso 1 1 calc R . . . .
H01L H 0.197609 0.580389 0.004237 0.059 Uiso 1 1 calc R . . . .
C01E C 0.1639(5) 0.3997(10) -0.3121(6) 0.044(4) Uani 1 1 d . U . . .
H01N H 0.183041 0.372484 -0.307530 0.053 Uiso 1 1 calc R . . . .
H01M H 0.151311 0.361749 -0.307132 0.053 Uiso 1 1 calc R . . . .
C01F C 0.3545(5) 0.6277(12) 0.1892(7) 0.058(5) Uani 1 1 d . U . . .
H01O H 0.364961 0.679380 0.197265 0.070 Uiso 1 1 calc R . . . .
H01P H 0.330660 0.633888 0.176641 0.070 Uiso 1 1 calc R . . . .
C01G C 0.1796(4) 0.4628(9) -0.2672(7) 0.041(4) Uani 1 1 d . U . . .
H01Q H 0.194579 0.499239 -0.268493 0.050 Uiso 1 1 calc R . . . .
C01H C 0.4700(4) 0.5135(11) 0.2623(7) 0.047(3) Uani 1 1 d . U . . .
H01R H 0.481634 0.551720 0.289653 0.056 Uiso 1 1 calc R . . . .
C01I C 0.4386(4) 0.3970(11) 0.1825(7) 0.043(3) Uani 1 1 d . U . . .
C01J C 0.2570(5) 0.5303(10) 0.2276(7) 0.046(4) Uani 1 1 d . U . . .
H01S H 0.246633 0.555305 0.242165 0.055 Uiso 1 1 calc R . . . .
H01T H 0.280104 0.553321 0.245152 0.055 Uiso 1 1 calc R . . . .
C01K C 0.3333(5) 0.6772(12) -0.0334(7) 0.053(5) Uani 1 1 d . U . . .
H01V H 0.344852 0.646807 0.000126 0.063 Uiso 1 1 calc R . . . .
H01U H 0.323435 0.723638 -0.029932 0.063 Uiso 1 1 calc R . . . .
C01L C 0.1477(5) 0.5049(11) -0.2787(7) 0.055(5) Uani 1 1 d . U . . .
H01X H 0.136245 0.469297 -0.270132 0.066 Uiso 1 1 calc R . . . .
H01W H 0.156283 0.549135 -0.253820 0.066 Uiso 1 1 calc R . . . .
C01M C 0.1960(6) 0.7243(13) -0.0391(8) 0.065(6) Uani 1 1 d . U . . .
H H 0.201206 0.779893 -0.034785 0.078 Uiso 1 1 calc R . . . .
H01Y H 0.172888 0.717118 -0.049164 0.078 Uiso 1 1 calc R . . . .
C01N C 0.3572(5) 0.4637(11) 0.1846(6) 0.047(4) Uani 1 1 d . U . . .
H01Z H 0.347036 0.412042 0.178041 0.056 Uiso 1 1 calc R . . . .
HA H 0.381096 0.457805 0.197142 0.056 Uiso 1 1 calc R . . . .
C01O C 0.3797(5) 0.0645(12) 0.0734(8) 0.063(6) Uani 1 1 d . U . . .
HB H 0.368050 0.080317 0.088262 0.076 Uiso 1 1 calc R . . . .
H01 H 0.402420 0.090526 0.094285 0.076 Uiso 1 1 calc R . . . .
C01P C 0.3527(5) 0.5935(11) 0.1456(8) 0.052(5) Uani 1 1 d . U . . .
H0AA H 0.376404 0.587754 0.157343 0.062 Uiso 1 1 calc R . . . .
HC H 0.339333 0.627306 0.113394 0.062 Uiso 1 1 calc R . . . .
C01Q C 0.1964(5) 0.6914(11) -0.0834(8) 0.056(5) Uani 1 1 d . U . . .
HD H 0.218890 0.702977 -0.074583 0.067 Uiso 1 1 calc R . . . .
H1AA H 0.177853 0.716047 -0.118403 0.067 Uiso 1 1 calc R . . . .
C01R C 0.3014(6) 0.2861(14) -0.2794(9) 0.068(6) Uani 1 1 d . U . . .
HE H 0.309582 0.339906 -0.271904 0.082 Uiso 1 1 calc R . . . .
H2AA H 0.284921 0.278535 -0.319066 0.082 Uiso 1 1 calc R . . . .
C01S C 0.4478(4) 0.5348(11) 0.2108(7) 0.046(3) Uani 1 1 d . U . . .
H3AA H 0.442357 0.587466 0.201505 0.055 Uiso 1 1 calc R . . . .
C01T C 0.3848(5) -0.0263(12) 0.0779(8) 0.061(6) Uani 1 1 d . U . . .
H4AA H 0.398868 -0.041736 0.116323 0.074 Uiso 1 1 calc R . . . .
HF H 0.361886 -0.051491 0.057669 0.074 Uiso 1 1 calc R . . . .
C01U C 0.3333(6) 0.2291(15) -0.2524(10) 0.079(7) Uani 1 1 d . U . . .
HG H 0.325080 0.175398 -0.258938 0.094 Uiso 1 1 calc R . . . .
H5AA H 0.344729 0.236772 -0.268532 0.094 Uiso 1 1 calc R . . . .
C01V C 0.3421(6) 0.7464(13) -0.0928(9) 0.069(6) Uani 1 1 d . U . . .
HH H 0.332914 0.794785 -0.090170 0.083 Uiso 1 1 calc R . . . .
H6AA H 0.358799 0.759742 -0.098810 0.083 Uiso 1 1 calc R . . . .
C01X C 0.3746(5) 0.5824(13) 0.2387(8) 0.065(6) Uani 1 1 d . U . . .
H7AA H 0.375078 0.608225 0.266794 0.078 Uiso 1 1 calc R . . . .
HI H 0.398825 0.577203 0.252561 0.078 Uiso 1 1 calc R . . . .
C01Y C 0.4325(4) 0.4786(11) 0.1701(7) 0.044(3) Uani 1 1 d . U . . .
H8AA H 0.417668 0.494387 0.133270 0.052 Uiso 1 1 calc R . . . .
C1 C 0.3346(4) 0.5123(9) 0.1305(6) 0.034(4) Uani 1 1 d . U . . .
H1 H 0.310006 0.516721 0.115865 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2604(4) 0.4428(9) 0.2381(6) 0.036(4) Uani 1 1 d . U . . .
H2A H 0.237176 0.420890 0.220846 0.043 Uiso 1 1 calc R . . . .
H2B H 0.275190 0.433274 0.277487 0.043 Uiso 1 1 calc R . . . .
C4 C 0.2234(5) 0.6825(11) 0.0135(7) 0.051(5) Uani 1 1 d . U . . .
H4B H 0.222658 0.702030 0.041895 0.061 Uiso 1 1 calc R . . . .
H4A H 0.246561 0.694955 0.024777 0.061 Uiso 1 1 calc R . . . .
C7 C 0.2335(5) 0.5407(12) 0.1658(7) 0.051(5) Uani 1 1 d . U . . .
H7A H 0.210062 0.520785 0.149325 0.061 Uiso 1 1 calc R . . . .
H7B H 0.231257 0.596065 0.157385 0.061 Uiso 1 1 calc R . . . .
C8 C 0.3581(5) 0.5041(11) 0.2265(7) 0.055(5) Uani 1 1 d . U . . .
H8B H 0.371440 0.473049 0.260050 0.066 Uiso 1 1 calc R . . . .
H8A H 0.334190 0.509746 0.213667 0.066 Uiso 1 1 calc R . . . .
C10 C 0.3127(5) 0.7010(13) -0.1405(8) 0.061(6) Uani 1 1 d . U . . .
H10B H 0.322010 0.653758 -0.144306 0.074 Uiso 1 1 calc R . . . .
H10A H 0.301490 0.731693 -0.173906 0.074 Uiso 1 1 calc R . . . .
C11 C 0.3657(6) 0.0515(14) 0.1871(10) 0.078(4) Uani 1 1 d . U . . .
H11 H 0.341186 0.053441 0.165503 0.093 Uiso 1 1 calc R . . . .
C13 C 0.3394(6) 0.2249(15) -0.1680(10) 0.082(7) Uani 1 1 d . U . . .
H13A H 0.332019 0.170595 -0.175725 0.099 Uiso 1 1 calc R . . . .
H13B H 0.355193 0.232191 -0.128221 0.099 Uiso 1 1 calc R . . . .
C14 C 0.3801(7) -0.0298(14) -0.0026(9) 0.082(7) Uani 1 1 d . U . . .
H14A H 0.358023 -0.058694 -0.023780 0.098 Uiso 1 1 calc R . . . .
H14B H 0.392644 -0.044346 -0.016092 0.098 Uiso 1 1 calc R . . . .
C15 C 0.3720(7) 0.0579(14) -0.0120(10) 0.082(7) Uani 1 1 d . U . . .
H15A H 0.393606 0.086390 0.003296 0.098 Uiso 1 1 calc R . . . .
H15B H 0.355414 0.068183 -0.051336 0.098 Uiso 1 1 calc R . . . .
C16 C 0.3613(6) 0.7023(14) -0.0393(9) 0.069(6) Uani 1 1 d . U . . .
H16A H 0.379032 0.735496 -0.008535 0.083 Uiso 1 1 calc R . . . .
H16B H 0.372990 0.656693 -0.039555 0.083 Uiso 1 1 calc R . . . .
C19 C 0.1014(6) 0.0330(13) 0.1101(9) 0.071(6) Uani 1 1 d . U . . .
H19B H 0.091834 -0.016759 0.091256 0.086 Uiso 1 1 calc R . . . .
H19A H 0.093828 0.041747 0.131803 0.086 Uiso 1 1 calc R . . . .
C20 C 0.1111(6) 0.4710(13) -0.3763(9) 0.072(6) Uani 1 1 d . U . . .
H20B H 0.097106 0.432556 -0.374744 0.087 Uiso 1 1 calc R . . . .
H20A H 0.096088 0.492957 -0.413190 0.087 Uiso 1 1 calc R . . . .
C21 C 0.1008(5) 0.0830(14) 0.0368(9) 0.070(6) Uani 1 1 d . U . . .
H21A H 0.091566 0.033695 0.017154 0.084 Uiso 1 1 calc R . . . .
H21B H 0.091702 0.124301 0.009655 0.084 Uiso 1 1 calc R . . . .
C23 C 0.4631(6) 0.3007(14) 0.1123(9) 0.072(4) Uani 1 1 d . U . . .
H23 H 0.453930 0.346146 0.091171 0.087 Uiso 1 1 calc R . . . .
C25 C 0.3594(6) 0.2450(15) -0.1907(10) 0.086(8) Uani 1 1 d . U . . .
H25A H 0.366662 0.299461 -0.183688 0.103 Uiso 1 1 calc R . . . .
H25B H 0.380277 0.212430 -0.173178 0.103 Uiso 1 1 calc R . . . .
C26 C 0.3838(6) -0.0212(15) 0.2033(10) 0.081(4) Uani 1 1 d . U . . .
H26 H 0.370865 -0.067492 0.190466 0.097 Uiso 1 1 calc R . . . .
C27 C 0.4151(6) -0.0240(15) 0.2328(10) 0.081(4) Uani 1 1 d . U . . .
H27 H 0.426498 -0.070983 0.250025 0.097 Uiso 1 1 calc R . . . .
C28 C 0.4019(7) -0.0527(16) 0.0566(10) 0.088(8) Uani 1 1 d . U . . .
H28B H 0.404523 -0.109152 0.060100 0.106 Uiso 1 1 calc R . . . .
H28A H 0.425228 -0.029540 0.077572 0.106 Uiso 1 1 calc R . . . .
C30 C 0.1395(6) 0.4310(15) -0.3687(9) 0.080(7) Uani 1 1 d . U . . .
H30A H 0.152071 0.466686 -0.374930 0.095 Uiso 1 1 calc R . . . .
H30B H 0.130211 0.388497 -0.395063 0.095 Uiso 1 1 calc R . . . .
C33 C 0.1201(6) 0.5341(14) -0.3373(9) 0.081(7) Uani 1 1 d . U . . .
H33B H 0.099054 0.550556 -0.342776 0.097 Uiso 1 1 calc R . . . .
H33A H 0.129298 0.578756 -0.343822 0.097 Uiso 1 1 calc R . . . .
C35 C 0.4325(6) 0.0324(15) 0.2409(10) 0.084(4) Uani 1 1 d . U . . .
H35 H 0.456076 0.025079 0.256628 0.100 Uiso 1 1 calc R . . . .
C37 C 0.0874(7) 0.0958(17) 0.0688(11) 0.098(9) Uani 1 1 d . U . . .
H37A H 0.095183 0.146369 0.086998 0.118 Uiso 1 1 calc R . . . .
H37B H 0.061692 0.094895 0.043793 0.118 Uiso 1 1 calc R . . . .
C9 C 0.4648(6) 0.2106(15) 0.1687(10) 0.081(4) Uani 1 1 d . U . . .
H9 H 0.458555 0.197954 0.190540 0.097 Uiso 1 1 calc R . . . .
C0AA C 0.4186(6) 0.1102(15) 0.2276(10) 0.082(4) Uani 1 1 d . U . . .
H0AB H 0.433224 0.152496 0.235550 0.099 Uiso 1 1 calc R . . . .
C1AA C 0.4873(6) 0.1626(16) 0.1691(10) 0.089(4) Uani 1 1 d . U . . .
H1AB H 0.493062 0.111876 0.183066 0.106 Uiso 1 1 calc R . . . .
C41 C 0.5004(6) 0.1984(15) 0.1466(10) 0.084(4) Uani 1 1 d . U . . .
H41 H 0.520162 0.174457 0.154227 0.100 Uiso 1 1 calc R . . . .
C60 C 0.4901(6) 0.2583(15) 0.1173(10) 0.078(4) Uani 1 1 d . U . . .
H60 H 0.499318 0.273842 0.100094 0.093 Uiso 1 1 calc R . . . .
C103 C 0.5485(13) 0.809(4) 0.1397(16) 0.311(15) Uani 1 1 d . U . A -1
H103 H 0.555955 0.817034 0.119060 0.373 Uiso 1 1 calc R . . A -1
C4AA C 0.5598(8) 0.745(3) 0.173(2) 0.303(14) Uani 1 1 d G U . A -1
H4AB H 0.575100 0.709089 0.174844 0.364 Uiso 1 1 calc R . . A -1
C34 C 0.5489(13) 0.732(2) 0.2029(15) 0.299(14) Uani 1 1 d G U . A -1
H34 H 0.556642 0.688593 0.225571 0.359 Uiso 1 1 calc R . . A -1
C46 C 0.5265(12) 0.784(4) 0.1999(16) 0.299(13) Uani 1 1 d DG U . A -1
C3AA C 0.5152(8) 0.848(3) 0.167(2) 0.304(13) Uani 1 1 d G U . A -1
H3AB H 0.499897 0.883989 0.164734 0.365 Uiso 1 1 calc R . . A -1
C2AA C 0.5261(13) 0.861(2) 0.1367(15) 0.298(14) Uani 1 1 d G U . A -1
H2AB H 0.518354 0.904485 0.114005 0.358 Uiso 1 1 calc R . . A -1
C6AA C 0.4743(7) 0.743(2) 0.1853(14) 0.251(12) Uani 1 1 d D U . A -1
C274 C 0.4607(11) 0.689(2) 0.1440(18) 0.232(12) Uani 1 1 d G U . A -1
H274 H 0.475543 0.664589 0.139123 0.278 Uiso 1 1 calc R . . A -1
C9AA C 0.4255(12) 0.6724(16) 0.1100(12) 0.223(12) Uani 1 1 d G U . A -1
H9AA H 0.416264 0.635884 0.081828 0.267 Uiso 1 1 calc R . . A -1
C8AA C 0.4039(7) 0.709(2) 0.1172(14) 0.220(12) Uani 1 1 d G U . A -1
H8AB H 0.379800 0.697177 0.093930 0.264 Uiso 1 1 calc R . . A -1
C7AA C 0.4174(12) 0.762(2) 0.1584(18) 0.234(12) Uani 1 1 d G U . A -1
H7AB H 0.402615 0.787175 0.163326 0.281 Uiso 1 1 calc R . . A -1
C5 C 0.4526(13) 0.7793(15) 0.1924(12) 0.251(12) Uani 1 1 d G U . A -1
H5 H 0.461895 0.815880 0.220621 0.302 Uiso 1 1 calc R . . A -1
B40 B 0.5122(10) 0.785(3) 0.2362(14) 0.266(11) Uani 0.5 1 d D U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Au02 3.1135(6) 7 ?
Au01 Au02 3.1134(6) . ?
Au01 Au03 3.0997(6) 7 ?
Au01 Au03 3.0997(6) . ?
Au01 Au04 2.7076(6) 7 ?
Au01 Au04 2.7076(6) . ?
Au01 Au05 2.7366(6) . ?
Au01 Au05 2.7367(6) 7 ?
Au01 Au06 3.1700(6) 7 ?
Au01 Au06 3.1700(6) . ?
Au01 Au08 2.7305(6) 7 ?
Au01 Au08 2.7305(6) . ?
Au02 Au03 2.7508(9) 7 ?
Au02 Au05 2.8914(9) 7 ?
Au02 Au06 3.3102(9) 7 ?
Au02 Au07 2.6668(9) . ?
Au02 Au08 2.8963(9) . ?
Au02 Au09 3.1419(9) 7 ?
Au02 Au0C 2.9894(9) 7 ?
Au02 S00E 2.411(4) . ?
Au03 Au02 2.7508(9) 7 ?
Au03 Au04 2.8979(9) . ?
Au03 Au06 3.3171(8) 7 ?
Au03 Au07 2.6702(9) 7 ?
Au03 Au08 2.8730(9) 7 ?
Au03 Au0A 3.3483(9) . ?
Au03 Au0D 2.9967(9) . ?
Au03 S00F 2.377(4) . ?
Au04 Au05 2.7043(9) . ?
Au04 Au06 2.9808(9) 7 ?
Au04 Au07 3.3143(9) 7 ?
Au04 Au08 2.8009(9) . ?
Au04 Au0A 3.3400(10) . ?
Au04 S00I 2.348(4) . ?
Au05 Au02 2.8914(9) 7 ?
Au05 Au06 2.9815(9) . ?
Au05 Au07 3.3347(9) 7 ?
Au05 Au08 2.8273(8) . ?
Au05 Au09 3.3135(9) . ?
Au05 S00G 2.362(4) . ?
Au06 Au02 3.3103(9) 7 ?
Au06 Au03 3.3171(8) 7 ?
Au06 Au04 2.9807(9) 7 ?
Au06 S00E 2.302(4) 7 ?
Au06 S00F 2.309(4) 7 ?
Au07 Au03 2.6703(9) 7 ?
Au07 Au04 3.3144(9) 7 ?
Au07 Au05 3.3347(9) 7 ?
Au07 Au09 3.0561(10) 7 ?
Au07 Au0A 3.2633(10) 7 ?
Au07 Au0B 3.3685(9) . ?
Au07 Au0C 3.0886(9) 7 ?
Au07 Au0D 3.2284(10) 7 ?
Au07 S00K 2.365(4) . ?
Au08 Au03 2.8731(9) 7 ?
Au08 P00N 2.307(4) . ?
Au09 Au02 3.1416(9) 7 ?
Au09 Au07 3.0561(10) 7 ?
Au09 S00G 2.301(4) . ?
Au09 S00H 2.298(4) . ?
Au0A Au07 3.2632(10) 7 ?
Au0A S00I 2.283(4) . ?
Au0A S00L 2.317(4) . ?
Au0B S00K 2.314(4) . ?
Au0B P00M 2.260(4) 7 ?
Au0C Au02 2.9891(9) 7 ?
Au0C Au07 3.0885(9) 7 ?
Au0C S00H 2.284(4) . ?
Au0C S00J 2.294(4) . ?
Au0D Au07 3.2283(10) 7 ?
Au0D S00J 2.306(4) . ?
Au0D S00L 2.306(5) . ?
S00E Au06 2.302(4) 7 ?
S00E C00T 1.846(15) . ?
S00F Au06 2.309(4) 7 ?
S00F C00O 1.805(16) . ?
S00G C017 1.861(18) . ?
S00H C00R 1.832(15) . ?
S00I C1 1.823(16) . ?
S00J C01G 1.829(16) . ?
S00K C00W 1.816(18) . ?
S00L C00U 1.789(17) . ?
P00M Au0B 2.260(4) 7 ?
P00M C00S 1.771(17) . ?
P00M C011 1.82(2) . ?
P00M C01I 1.723(18) . ?
P00N C012 1.787(17) . ?
P00N C18 1.825(11) . ?
P00N C014 1.83(2) . ?
C00O C00V 1.54(2) . ?
C00O C01D 1.54(2) . ?
C00R C01C 1.51(2) . ?
C00R C13 1.56(3) . ?
C00S C012 1.33(2) . ?
C00T C00Z 1.49(2) . ?
C00T C019 1.56(2) . ?
C00U C018 1.57(2) . ?
C00U C01K 1.55(2) . ?
C00V C01Q 1.54(2) . ?
C00W C00Y 1.51(2) . ?
C00W C21 1.53(2) . ?
C00Y C015 1.49(2) . ?
C00Z C7 1.49(2) . ?
C011 C23 1.33(3) . ?
C011 C9 1.38(3) . ?
C013 C01B 1.3900 . ?
C013 C18 1.3900 . ?
C01B C38 1.3900 . ?
C38 C63 1.3900 . ?
C63 C44 1.3900 . ?
C44 C18 1.3900 . ?
C014 C11 1.45(3) . ?
C014 C0AA 1.30(3) . ?
C015 C19 1.54(3) . ?
C016 C01A 1.35(2) . ?
C016 C01H 1.40(2) . ?
C017 C01O 1.54(2) . ?
C017 C15 1.48(3) . ?
C018 C10 1.52(2) . ?
C019 C2 1.57(2) . ?
C01A C01I 1.40(2) . ?
C01C C01R 1.51(2) . ?
C01D C4 1.56(2) . ?
C01E C01G 1.57(2) . ?
C01E C30 1.50(3) . ?
C01F C01P 1.47(2) . ?
C01F C01X 1.46(3) . ?
C01G C01L 1.57(2) . ?
C01H C01S 1.33(2) . ?
C01I C01Y 1.46(2) . ?
C01J C2 1.55(2) . ?
C01J C7 1.54(2) . ?
C01K C16 1.58(3) . ?
C01L C33 1.55(3) . ?
C01M C01Q 1.53(2) . ?
C01M C4 1.52(2) . ?
C01N C1 1.58(2) . ?
C01N C8 1.49(2) . ?
C01O C01T 1.60(3) . ?
C01P C1 1.58(2) . ?
C01R C01U 1.59(3) . ?
C01S C01Y 1.41(2) . ?
C01T C28 1.46(3) . ?
C01U C25 1.55(3) . ?
C01V C10 1.51(3) . ?
C01V C16 1.54(3) . ?
C01X C8 1.51(3) . ?
C11 C26 1.45(3) . ?
C13 C25 1.60(3) . ?
C14 C15 1.56(3) . ?
C14 C28 1.52(3) . ?
C19 C37 1.50(3) . ?
C20 C30 1.45(3) . ?
C20 C33 1.50(3) . ?
C21 C37 1.55(3) . ?
C23 C60 1.45(3) . ?
C26 C27 1.21(3) . ?
C27 C35 1.22(3) . ?
C35 C0AA 1.46(3) . ?
C9 C1AA 1.39(3) . ?
C1AA C41 1.38(3) . ?
C41 C60 1.27(3) . ?
C103 C4AA 1.3900 . ?
C103 C2AA 1.3900 . ?
C4AA C34 1.3900 . ?
C34 C46 1.3900 . ?
C46 C3AA 1.3900 . ?
C46 B40 1.702(10) . ?
C3AA C2AA 1.3900 . ?
C6AA C274 1.3900 . ?
C6AA C5 1.3900 . ?
C6AA B40 1.695(10) . ?
C274 C9AA 1.3900 . ?
C9AA C8AA 1.3900 . ?
C8AA C7AA 1.3900 . ?
C7AA C5 1.3900 . ?

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
Au02 Au01 Au02 180.0 . 7 ?
Au02 Au01 Au06 63.574(16) . 7 ?
Au02 Au01 Au06 116.425(16) 7 7 ?
Au02 Au01 Au06 116.425(16) . . ?
Au02 Au01 Au06 63.575(16) 7 . ?
Au03 Au01 Au02 52.557(16) 7 . ?
Au03 Au01 Au02 127.443(16) . . ?
Au03 Au01 Au02 52.557(16) . 7 ?
Au03 Au01 Au02 127.444(16) 7 7 ?
Au03 Au01 Au03 180.00(2) . 7 ?
Au03 Au01 Au06 116.128(16) . . ?
Au03 Au01 Au06 63.873(16) . 7 ?
Au03 Au01 Au06 63.872(16) 7 . ?
Au03 Au01 Au06 116.127(16) 7 7 ?
Au04 Au01 Au02 85.500(17) 7 . ?
Au04 Au01 Au02 94.500(17) . . ?
Au04 Au01 Au02 85.497(17) . 7 ?
Au04 Au01 Au02 94.503(17) 7 7 ?
Au04 Au01 Au03 59.412(18) 7 7 ?
Au04 Au01 Au03 59.413(17) . . ?
Au04 Au01 Au03 120.587(18) 7 . ?
Au04 Au01 Au03 120.588(18) . 7 ?
Au04 Au01 Au04 180.00(5) 7 . ?
Au04 Au01 Au05 59.56(2) . . ?
Au04 Au01 Au05 120.44(2) . 7 ?
Au04 Au01 Au05 120.44(2) 7 . ?
Au04 Au01 Au05 59.56(2) 7 7 ?
Au04 Au01 Au06 119.663(18) . . ?
Au04 Au01 Au06 60.338(18) 7 . ?
Au04 Au01 Au06 60.338(18) . 7 ?
Au04 Au01 Au06 119.662(18) 7 7 ?
Au04 Au01 Au08 118.000(19) 7 . ?
Au04 Au01 Au08 118.000(19) . 7 ?
Au04 Au01 Au08 62.000(19) 7 7 ?
Au04 Au01 Au08 62.000(19) . . ?
Au05 Au01 Au02 58.820(17) . 7 ?
Au05 Au01 Au02 58.821(17) 7 . ?
Au05 Au01 Au02 121.181(17) 7 7 ?
Au05 Au01 Au02 121.178(17) . . ?
Au05 Au01 Au03 86.070(18) . . ?
Au05 Au01 Au03 93.931(18) . 7 ?
Au05 Au01 Au03 86.068(18) 7 7 ?
Au05 Au01 Au03 93.931(18) 7 . ?
Au05 Au01 Au05 180.0 . 7 ?
Au05 Au01 Au06 60.099(18) 7 7 ?
Au05 Au01 Au06 119.901(18) . 7 ?
Au05 Au01 Au06 119.900(18) 7 . ?
Au05 Au01 Au06 60.099(18) . . ?
Au06 Au01 Au06 180.0 . 7 ?
Au08 Au01 Au02 58.987(17) . . ?
Au08 Au01 Au02 121.016(17) 7 . ?
Au08 Au01 Au02 58.986(17) 7 7 ?
Au08 Au01 Au02 121.010(17) . 7 ?
Au08 Au01 Au03 58.639(18) 7 . ?
Au08 Au01 Au03 121.360(18) . . ?
Au08 Au01 Au03 58.640(18) . 7 ?
Au08 Au01 Au03 121.360(18) 7 7 ?
Au08 Au01 Au05 117.715(18) 7 . ?
Au08 Au01 Au05 62.281(18) . . ?
Au08 Au01 Au05 117.718(18) . 7 ?
Au08 Au01 Au05 62.285(18) 7 7 ?
Au08 Au01 Au06 89.688(18) . 7 ?
Au08 Au01 Au06 90.315(18) 7 7 ?
Au08 Au01 Au06 90.312(18) . . ?
Au08 Au01 Au06 89.685(18) 7 . ?
Au08 Au01 Au08 180.0 . 7 ?
Au01 Au02 Au06 59.047(15) . 7 ?
Au01 Au02 Au09 120.54(2) . 7 ?
Au03 Au02 Au01 63.467(17) 7 . ?
Au03 Au02 Au05 90.03(3) 7 7 ?
Au03 Au02 Au06 122.51(3) 7 7 ?
Au03 Au02 Au08 61.10(2) 7 . ?
Au03 Au02 Au09 121.37(3) 7 7 ?
Au03 Au02 Au0C 91.83(3) 7 7 ?
Au05 Au02 Au01 54.074(16) 7 . ?
Au05 Au02 Au06 56.99(2) 7 7 ?
Au05 Au02 Au08 107.90(2) 7 . ?
Au05 Au02 Au09 66.47(2) 7 7 ?
Au05 Au02 Au0C 131.04(3) 7 7 ?
Au07 Au02 Au01 98.69(2) . . ?
Au07 Au02 Au03 59.04(2) . 7 ?
Au07 Au02 Au05 73.61(2) . 7 ?
Au07 Au02 Au06 130.09(3) . 7 ?
Au07 Au02 Au08 120.12(3) . . ?
Au07 Au02 Au09 62.86(2) . 7 ?
Au07 Au02 Au0C 65.91(2) . 7 ?
Au08 Au02 Au01 53.900(15) . . ?
Au08 Au02 Au06 84.21(2) . 7 ?
Au08 Au02 Au09 173.21(3) . 7 ?
Au08 Au02 Au0C 115.56(3) . 7 ?
Au09 Au02 Au06 89.38(2) 7 7 ?
Au0C Au02 Au01 155.29(3) 7 . ?
Au0C Au02 Au06 145.65(3) 7 7 ?
Au0C Au02 Au09 71.12(2) 7 7 ?
S00E Au02 Au01 93.44(9) . . ?
S00E Au02 Au03 143.40(9) . 7 ?
S00E Au02 Au05 98.83(9) . 7 ?
S00E Au02 Au06 44.06(9) . 7 ?
S00E Au02 Au07 157.35(9) . . ?
S00E Au02 Au08 82.44(9) . . ?
S00E Au02 Au09 94.50(9) . 7 ?
S00E Au02 Au0C 107.90(9) . 7 ?
Au01 Au03 Au06 59.095(16) . 7 ?
Au01 Au03 Au0A 117.55(2) . . ?
Au02 Au03 Au01 63.980(18) 7 . ?
Au02 Au03 Au04 89.05(3) 7 . ?
Au02 Au03 Au06 123.07(3) 7 7 ?
Au02 Au03 Au08 61.95(2) 7 7 ?
Au02 Au03 Au0A 122.37(3) 7 . ?
Au02 Au03 Au0D 101.86(3) 7 . ?
Au04 Au03 Au01 53.546(17) . . ?
Au04 Au03 Au06 56.84(2) . 7 ?
Au04 Au03 Au0A 64.18(2) . . ?
Au04 Au03 Au0D 126.45(3) . . ?
Au06 Au03 Au0A 84.89(2) 7 . ?
Au07 Au03 Au01 98.95(2) 7 . ?
Au07 Au03 Au02 58.91(2) 7 7 ?
Au07 Au03 Au04 72.93(2) 7 . ?
Au07 Au03 Au06 129.01(3) 7 7 ?
Au07 Au03 Au08 120.85(3) 7 7 ?
Au07 Au03 Au0A 64.52(2) 7 . ?
Au07 Au03 Au0D 69.18(2) 7 . ?
Au08 Au03 Au01 54.248(16) 7 . ?
Au08 Au03 Au04 107.75(3) 7 . ?
Au08 Au03 Au06 85.01(2) 7 7 ?
Au08 Au03 Au0A 169.56(3) 7 . ?
Au08 Au03 Au0D 123.76(3) 7 . ?
Au0D Au03 Au01 165.43(3) . . ?
Au0D Au03 Au06 134.87(3) . 7 ?
Au0D Au03 Au0A 65.94(2) . . ?
S00F Au03 Au01 93.48(10) . . ?
S00F Au03 Au02 144.78(11) . 7 ?
S00F Au03 Au04 98.89(10) . . ?
S00F Au03 Au06 44.12(9) . 7 ?
S00F Au03 Au07 156.01(11) . 7 ?
S00F Au03 Au08 83.02(10) . 7 ?
S00F Au03 Au0A 91.54(10) . . ?
S00F Au03 Au0D 100.66(10) . . ?
Au01 Au04 Au03 67.041(19) . . ?
Au01 Au04 Au06 67.538(19) . 7 ?
Au01 Au04 Au07 93.18(2) . 7 ?
Au01 Au04 Au08 59.401(18) . . ?
Au01 Au04 Au0A 131.29(2) . . ?
Au03 Au04 Au06 68.68(2) . 7 ?
Au03 Au04 Au07 50.368(19) . 7 ?
Au03 Au04 Au0A 64.47(2) . . ?
Au05 Au04 Au01 60.751(19) . . ?
Au05 Au04 Au03 90.82(3) . . ?
Au05 Au04 Au06 128.29(3) . 7 ?
Au05 Au04 Au07 66.40(2) . 7 ?
Au05 Au04 Au08 61.77(2) . . ?
Au05 Au04 Au0A 123.57(3) . . ?
Au06 Au04 Au07 118.46(3) 7 7 ?
Au06 Au04 Au0A 90.56(2) 7 . ?
Au07 Au04 Au0A 58.73(2) 7 . ?
Au08 Au04 Au03 126.38(3) . . ?
Au08 Au04 Au06 92.34(3) . 7 ?
Au08 Au04 Au07 128.10(3) . 7 ?
Au08 Au04 Au0A 169.00(3) . . ?
S00I Au04 Au01 171.66(11) . . ?
S00I Au04 Au03 107.50(10) . . ?
S00I Au04 Au05 126.74(11) . . ?
S00I Au04 Au06 104.87(11) . 7 ?
S00I Au04 Au07 87.50(10) . 7 ?
S00I Au04 Au08 125.99(10) . . ?
S00I Au04 Au0A 43.07(10) . . ?
Au01 Au05 Au02 67.110(18) . 7 ?
Au01 Au05 Au06 67.179(19) . . ?
Au01 Au05 Au07 92.21(2) . 7 ?
Au01 Au05 Au08 58.754(17) . . ?
Au01 Au05 Au09 127.48(2) . . ?
Au02 Au05 Au06 68.60(2) 7 . ?
Au02 Au05 Au07 50.10(2) 7 7 ?
Au02 Au05 Au09 60.38(2) 7 . ?
Au04 Au05 Au01 59.686(19) . . ?
Au04 Au05 Au02 90.10(3) . 7 ?
Au04 Au05 Au06 126.86(3) . . ?
Au04 Au05 Au07 65.61(2) . 7 ?
Au04 Au05 Au08 60.79(2) . . ?
Au04 Au05 Au09 119.43(3) . . ?
Au06 Au05 Au07 118.31(2) . 7 ?
Au06 Au05 Au09 92.13(2) . . ?
Au08 Au05 Au02 125.77(3) . 7 ?
Au08 Au05 Au06 92.44(3) . . ?
Au08 Au05 Au07 126.33(3) . 7 ?
Au08 Au05 Au09 173.50(3) . . ?
Au09 Au05 Au07 54.733(19) . 7 ?
S00G Au05 Au01 169.58(10) . . ?
S00G Au05 Au02 104.12(9) . 7 ?
S00G Au05 Au04 127.78(11) . . ?
S00G Au05 Au06 104.89(11) . . ?
S00G Au05 Au07 85.71(10) . 7 ?
S00G Au05 Au08 130.06(10) . . ?
S00G Au05 Au09 43.99(9) . . ?
Au01 Au06 Au02 57.381(15) . 7 ?
Au01 Au06 Au03 57.033(15) . 7 ?
Au02 Au06 Au03 114.41(2) 7 7 ?
Au04 Au06 Au01 52.123(16) 7 . ?
Au04 Au06 Au02 85.66(2) 7 7 ?
Au04 Au06 Au03 54.476(19) 7 7 ?
Au04 Au06 Au05 104.84(3) 7 . ?
Au05 Au06 Au01 52.722(16) . . ?
Au05 Au06 Au02 54.41(2) . 7 ?
Au05 Au06 Au03 85.27(2) . 7 ?
S00E Au06 Au01 94.15(10) 7 . ?
S00E Au06 Au02 46.74(10) 7 7 ?
S00E Au06 Au03 139.99(10) 7 7 ?
S00E Au06 Au04 86.38(9) 7 7 ?
S00E Au06 Au05 98.90(10) 7 . ?
S00E Au06 S00F 172.83(14) 7 7 ?
S00F Au06 Au01 93.02(10) 7 . ?
S00F Au06 Au02 138.80(11) 7 7 ?
S00F Au06 Au03 45.77(10) 7 7 ?
S00F Au06 Au04 98.18(10) 7 7 ?
S00F Au06 Au05 85.33(11) 7 . ?
Au02 Au07 Au03 62.05(2) . 7 ?
Au02 Au07 Au04 82.21(2) . 7 ?
Au02 Au07 Au05 56.29(2) . 7 ?
Au02 Au07 Au09 66.19(2) . 7 ?
Au02 Au07 Au0A 128.69(3) . 7 ?
Au02 Au07 Au0B 128.17(3) . . ?
Au02 Au07 Au0C 62.07(2) . 7 ?
Au02 Au07 Au0D 98.02(3) . 7 ?
Au03 Au07 Au04 56.70(2) 7 7 ?
Au03 Au07 Au05 82.53(2) 7 7 ?
Au03 Au07 Au09 127.63(3) 7 7 ?
Au03 Au07 Au0A 67.86(2) 7 7 ?
Au03 Au07 Au0B 127.43(3) 7 . ?
Au03 Au07 Au0C 91.24(3) 7 7 ?
Au03 Au07 Au0D 60.19(2) 7 7 ?
Au04 Au07 Au05 47.996(18) 7 7 ?
Au04 Au07 Au0B 72.88(2) 7 . ?
Au05 Au07 Au0B 73.61(2) 7 . ?
Au09 Au07 Au04 109.54(3) 7 7 ?
Au09 Au07 Au05 62.28(2) 7 7 ?
Au09 Au07 Au0A 156.15(3) 7 7 ?
Au09 Au07 Au0B 80.30(2) 7 . ?
Au09 Au07 Au0C 70.99(2) 7 7 ?
Au09 Au07 Au0D 137.11(3) 7 7 ?
Au0A Au07 Au04 61.03(2) 7 7 ?
Au0A Au07 Au05 107.90(2) 7 7 ?
Au0A Au07 Au0B 75.97(2) 7 . ?
Au0C Au07 Au04 141.20(3) 7 7 ?
Au0C Au07 Au05 112.82(3) 7 7 ?
Au0C Au07 Au0A 130.93(3) 7 7 ?
Au0C Au07 Au0B 141.11(3) 7 . ?
Au0C Au07 Au0D 66.55(2) 7 7 ?
Au0D Au07 Au04 107.10(2) 7 7 ?
Au0D Au07 Au05 142.37(3) 7 7 ?
Au0D Au07 Au0A 64.53(2) 7 7 ?
Au0D Au07 Au0B 132.30(3) 7 . ?
S00K Au07 Au02 158.88(11) . . ?
S00K Au07 Au03 138.97(11) . 7 ?
S00K Au07 Au04 107.38(10) . 7 ?
S00K Au07 Au05 116.10(10) . 7 ?
S00K Au07 Au09 92.72(11) . 7 ?
S00K Au07 Au0A 71.55(10) . 7 ?
S00K Au07 Au0B 43.36(10) . . ?
S00K Au07 Au0C 111.37(10) . 7 ?
S00K Au07 Au0D 96.99(10) . 7 ?
Au01 Au08 Au02 67.113(18) . . ?
Au01 Au08 Au03 67.113(18) . 7 ?
Au01 Au08 Au04 58.599(17) . . ?
Au01 Au08 Au05 58.966(17) . . ?
Au03 Au08 Au02 56.95(2) 7 . ?
Au04 Au08 Au02 97.48(3) . . ?
Au04 Au08 Au03 125.65(3) . 7 ?
Au04 Au08 Au05 57.43(2) . . ?
Au05 Au08 Au02 125.98(3) . . ?
Au05 Au08 Au03 97.12(3) . 7 ?
P00N Au08 Au01 170.18(11) . . ?
P00N Au08 Au02 120.82(11) . . ?
P00N Au08 Au03 121.50(13) . 7 ?
P00N Au08 Au04 112.81(13) . . ?
P00N Au08 Au05 113.14(11) . . ?
Au02 Au09 Au05 53.141(18) 7 . ?
Au07 Au09 Au02 50.94(2) 7 7 ?
Au07 Au09 Au05 62.99(2) 7 . ?
S00G Au09 Au02 98.37(10) . 7 ?
S00G Au09 Au05 45.46(10) . . ?
S00G Au09 Au07 93.61(11) . 7 ?
S00H Au09 Au02 82.64(11) . 7 ?
S00H Au09 Au05 135.75(11) . . ?
S00H Au09 Au07 92.05(11) . 7 ?
S00H Au09 S00G 173.44(15) . . ?
Au04 Au0A Au03 51.353(18) . . ?
Au07 Au0A Au03 47.619(18) 7 . ?
Au07 Au0A Au04 60.24(2) 7 . ?
S00I Au0A Au03 95.94(11) . . ?
S00I Au0A Au04 44.62(10) . . ?
S00I Au0A Au07 89.84(11) . 7 ?
S00I Au0A S00L 173.93(16) . . ?
S00L Au0A Au03 90.11(11) . . ?
S00L Au0A Au04 141.40(12) . . ?
S00L Au0A Au07 93.84(11) . 7 ?
S00K Au0B Au07 44.55(10) . . ?
P00M Au0B Au07 140.72(12) 7 . ?
P00M Au0B S00K 173.93(17) 7 . ?
Au02 Au0C Au07 52.02(2) 7 7 ?
S00H Au0C Au02 86.43(10) . 7 ?
S00H Au0C Au07 91.50(10) . 7 ?
S00H Au0C S00J 171.95(15) . . ?
S00J Au0C Au02 90.22(10) . 7 ?
S00J Au0C Au07 92.21(11) . 7 ?
Au03 Au0D Au07 50.634(19) . 7 ?
S00J Au0D Au03 82.09(10) . . ?
S00J Au0D Au07 88.49(11) . 7 ?
S00J Au0D S00L 176.49(16) . . ?
S00L Au0D Au03 99.63(10) . . ?
S00L Au0D Au07 94.97(11) . 7 ?
Au06 S00E Au02 89.19(13) 7 . ?
C00T S00E Au02 110.5(6) . . ?
C00T S00E Au06 105.0(5) . 7 ?
Au06 S00F Au03 90.11(14) 7 . ?
C00O S00F Au03 109.5(5) . . ?
C00O S00F Au06 104.7(5) . 7 ?
Au09 S00G Au05 90.55(14) . . ?
C017 S00G Au05 106.4(6) . . ?
C017 S00G Au09 107.0(5) . . ?
Au0C S00H Au09 102.28(15) . . ?
C00R S00H Au09 112.6(5) . . ?
C00R S00H Au0C 111.7(6) . . ?
Au0A S00I Au04 92.32(14) . . ?
C1 S00I Au04 108.4(5) . . ?
C1 S00I Au0A 107.4(5) . . ?
Au0C S00J Au0D 97.87(15) . . ?
C01G S00J Au0C 111.1(6) . . ?
C01G S00J Au0D 108.1(6) . . ?
Au0B S00K Au07 92.10(14) . . ?
C00W S00K Au07 114.5(6) . . ?
C00W S00K Au0B 107.7(6) . . ?
Au0D S00L Au0A 97.11(17) . . ?
C00U S00L Au0A 103.3(5) . . ?
C00U S00L Au0D 104.7(5) . . ?
C00S P00M Au0B 114.4(5) . 7 ?
C00S P00M C011 103.1(10) . . ?
C011 P00M Au0B 110.7(8) . 7 ?
C01I P00M Au0B 114.5(6) . 7 ?
C01I P00M C00S 106.5(8) . . ?
C01I P00M C011 106.8(10) . . ?
C012 P00N Au08 104.2(5) . . ?
C012 P00N C18 101.1(8) . . ?
C012 P00N C014 104.4(9) . . ?
C18 P00N Au08 120.2(5) . . ?
C014 P00N Au08 118.1(8) . . ?
C014 P00N C18 106.3(9) . . ?
C00V C00O S00F 109.0(11) . . ?
C01D C00O S00F 112.7(11) . . ?
C01D C00O C00V 109.7(14) . . ?
C01C C00R S00H 108.9(12) . . ?
C01C C00R C13 109.7(16) . . ?
C13 C00R S00H 107.8(12) . . ?
C012 C00S P00M 126.0(14) . . ?
C00Z C00T S00E 112.3(12) . . ?
C00Z C00T C019 109.7(14) . . ?
C019 C00T S00E 105.2(10) . . ?
C018 C00U S00L 109.0(11) . . ?
C01K C00U S00L 110.7(11) . . ?
C01K C00U C018 107.5(14) . . ?
C01Q C00V C00O 113.8(15) . . ?
C00Y C00W S00K 108.5(13) . . ?
C00Y C00W C21 109.6(15) . . ?
C21 C00W S00K 112.3(13) . . ?
C015 C00Y C00W 116.0(16) . . ?
C7 C00Z C00T 112.7(15) . . ?
C23 C011 P00M 119(2) . . ?
C23 C011 C9 120(2) . . ?
C9 C011 P00M 120.4(19) . . ?
C00S C012 P00N 127.0(14) . . ?
C01B C013 C18 120.0 . . ?
C38 C01B C013 120.0 . . ?
C63 C38 C01B 120.0 . . ?
C38 C63 C44 120.0 . . ?
C63 C44 C18 120.0 . . ?
C013 C18 P00N 120.9(9) . . ?
C44 C18 P00N 119.1(9) . . ?
C44 C18 C013 120.0 . . ?
C11 C014 P00N 119.8(17) . . ?
C0AA C014 P00N 125(2) . . ?
C0AA C014 C11 114(2) . . ?
C00Y C015 C19 112.0(16) . . ?
C01A C016 C01H 118.8(18) . . ?
C01O C017 S00G 106.3(12) . . ?
C15 C017 S00G 111.3(14) . . ?
C15 C017 C01O 112.1(16) . . ?
C10 C018 C00U 109.0(15) . . ?
C00T C019 C2 107.0(13) . . ?
C016 C01A C01I 125.2(19) . . ?
C00R C01C C01R 114.2(17) . . ?
C00O C01D C4 111.4(15) . . ?
C30 C01E C01G 113.6(15) . . ?
C01X C01F C01P 113.4(19) . . ?
C01E C01G S00J 109.9(11) . . ?
C01E C01G C01L 105.5(14) . . ?
C01L C01G S00J 107.3(12) . . ?
C01S C01H C016 121.7(19) . . ?
C01A C01I P00M 126.9(15) . . ?
C01A C01I C01Y 112.7(17) . . ?
C01Y C01I P00M 120.3(13) . . ?
C7 C01J C2 106.5(14) . . ?
C00U C01K C16 113.0(15) . . ?
C33 C01L C01G 115.4(16) . . ?
C4 C01M C01Q 108.3(17) . . ?
C8 C01N C1 108.8(15) . . ?
C017 C01O C01T 107.8(16) . . ?
C01F C01P C1 109.4(16) . . ?
C01M C01Q C00V 111.2(16) . . ?
C01C C01R C01U 108.0(17) . . ?
C01H C01S C01Y 119.2(19) . . ?
C28 C01T C01O 112(2) . . ?
C25 C01U C01R 108.9(19) . . ?
C10 C01V C16 112.6(19) . . ?
C01F C01X C8 108.7(17) . . ?
C01S C01Y C01I 122.2(17) . . ?
C01N C1 S00I 106.8(11) . . ?
C01P C1 S00I 109.3(12) . . ?
C01P C1 C01N 105.8(14) . . ?
C01J C2 C019 111.1(14) . . ?
C01M C4 C01D 114.4(17) . . ?
C00Z C7 C01J 112.5(15) . . ?
C01N C8 C01X 111.2(17) . . ?
C01V C10 C018 112.0(17) . . ?
C26 C11 C014 118(2) . . ?
C00R C13 C25 110.3(18) . . ?
C28 C14 C15 113(2) . . ?
C017 C15 C14 112(2) . . ?
C01V C16 C01K 107.3(18) . . ?
C37 C19 C015 112(2) . . ?
C30 C20 C33 118(2) . . ?
C00W C21 C37 113.3(19) . . ?
C011 C23 C60 120(2) . . ?
C01U C25 C13 105.9(19) . . ?
C27 C26 C11 121(3) . . ?
C26 C27 C35 122(3) . . ?
C01T C28 C14 109(2) . . ?
C20 C30 C01E 109.7(19) . . ?
C20 C33 C01L 109.3(19) . . ?
C27 C35 C0AA 123(3) . . ?
C19 C37 C21 108(2) . . ?
C011 C9 C1AA 122(3) . . ?
C014 C0AA C35 119(3) . . ?
C41 C1AA C9 111(3) . . ?
C60 C41 C1AA 131(3) . . ?
C41 C60 C23 114(3) . . ?
C4AA C103 C2AA 120.0 . . ?
C103 C4AA C34 120.0 . . ?
C46 C34 C4AA 120.0 . . ?
C34 C46 C3AA 120.0 . . ?
C34 C46 B40 128(6) . . ?
C3AA C46 B40 111(6) . . ?
C46 C3AA C2AA 120.0 . . ?
C3AA C2AA C103 120.0 . . ?
C274 C6AA C5 120.0 . . ?
C274 C6AA B40 141(4) . . ?
C5 C6AA B40 99(4) . . ?
C6AA C274 C9AA 120.0 . . ?
C8AA C9AA C274 120.0 . . ?
C9AA C8AA C7AA 120.0 . . ?
C5 C7AA C8AA 120.0 . . ?
C7AA C5 C6AA 120.0 . . ?
C6AA B40 C46 92.0(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Au22-DPPF
_database_code_depnum_ccdc_archive 'CCDC 2119769'
loop_
_audit_author_name
_audit_author_address
'Qinzhen Li'
;Anhui University
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C118 H182 Au22 Fe P2 S14, 2(C H2 Cl2)'
_chemical_formula_sum            'C120 H186 Au22 Cl4 Fe P2 S14'
_chemical_formula_weight         6670.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8416(5)
_cell_length_b                   17.5548(5)
_cell_length_c                   29.6424(8)
_cell_angle_alpha                80.682(2)
_cell_angle_beta                 82.909(2)
_cell_angle_gamma                63.942(2)
_cell_volume                     7295.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38738
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      3.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    44.222
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49548
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         3.883
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15230
_reflns_number_total             23672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.015
_refine_diff_density_min         -2.666
_refine_diff_density_rms         0.476
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         23672
_refine_ls_number_restraints     849
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      0.936
_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)+(0.1149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C1CA-C0CA
 1.55 with sigma of 0.01
 C5-C0CA = C1CA-C0CA = C83-C1CA = C9BA-C83 = C9BA-C8BA = C8BA-C5
 1.55 with sigma of 0.01
 C7BA-C0CA = C8BA-C7BA
 1.55 with sigma of 0.01
 C2CA-C01O = C82-C2CA
 1.55 with sigma of 0.01
 C2CA-C74
 2.9 with sigma of 0.01
 C11-C19
 2.9 with sigma of 0.01
 C6CA-C11 = C6CA-C1 = C19-C1
 1.55 with sigma of 0.01
 C27-C11
 1.55 with sigma of 0.01
 C267-C19 = C27-C267
 1.55 with sigma of 0.01
 C267-C6CA
 2.9 with sigma of 0.01
 C6CA-C27
 2.5 with sigma of 0.01
 C6CA-C19
 2.5 with sigma of 0.01
 C9BA-C7BA
 2.5 with sigma of 0.01
 C1CA-C7BA
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C0CA \\sim C1CA \\sim C8BA \\sim C9BA \\sim C83 \\sim C5 \\sim C7BA: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C018) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C6AA)
\\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C9AA) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq,
Uanis(C0CA) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C4BA) \\sim Ueq,
Uanis(C1CA) \\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C9BA) \\sim Ueq,
Uanis(C4CA) \\sim Ueq, Uanis(C3CA) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C2CA)
\\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C7BA) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C267) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S010
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S010, C11, C19, C1, C6CA, C27, C267
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: S013(0.6) H0CA(0.6) H0CB(0.6) H0CC(0.4) H0CD(0.4) H8BA(0.6)
 H8BB(0.6) H8BC(0.4) H8BD(0.4) S1(0.4) C5(0.6) H5(0.6) C7BA(0.4) H7BA(0.4)
6.a Ternary CH refined with riding coordinates:
 C01B(H01B), C01C(H01C), C01I(H01K), C01M(H01P), C01O(H01Q), C01P(H01R),
 C01W(H01Y), C022(H022), C029(H029), C45(H45), C66(H66), C7AA(H7AA), C5(H5),
 C7BA(H7BA), C11(H11)
6.b Secondary CH2 refined with riding coordinates:
 C01D(H01D,H01E), C01E(H01F,H01G), C01J(H01L,H01M), C01U(H01W,H01X), C01X(H01Z,
 H), C020(H02A,H02B), C021(H02C,H02D), C025(H02E,H02F), C027(H02G,H02H),
 C02A(H02I,H02J), C02C(H02K,H02L), C02D(H02M,H02N), C02E(H02O,H02P), C02J(H02Q,
 H02R), C02M(H02U,H02V), C02Q(H02W,H02X), C49(H49A,H49B), C50(H50A,H50B),
 C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C67(H67A,H67B), C68(H68A,H68B),
  C71(H71A,H71B), C84(H84A,H84B), C90(H90A,H90B), C94(H94A,H94B), C98(H98A,
 H98B), C47(H47A,H47B), C48(H48A,H48B), C1AA(H1AA,H1AB), C57(H57A,H57B),
 C63(H63A,H63B), C0AA(H0AB,H0AC), C74(H74A,H74B), C78(H78A,H78B), C79(H79A,
 H79B), C82(H82A,H82B), C6AA(H6AA,H6AB), C5AA(H5AA,H5AB), C0BA(H0BA,H0BB),
 C9AA(H9AA,H9AB), C54(H54A,H54B), C55(H55A,H55B), C4AA(H4AA,H4AB), C2AA(H2AA,
 H2AB), C3AA(H3AA,H3AB), C61(H61A,H61B), C62(H62A,H62B), C8AA(H8AA,H8AB),
 C1BA(H1BA,H1BB), C46(H46A,H46B), C5BA(H5BA,H5BB), C6BA(H6BA,H6BB), C2BA(H2BA,
 H2BB), C0CA(H0CA,H0CB), C0CA(H0CC,H0CD), C3BA(H3BA,H3BB), C4BA(H4BA,H4BB),
 C1CA(H1CA,H1CB), C8BA(H8BA,H8BB), C8BA(H8BC,H8BD), C9BA(H9BA,H9BB), C4CA(H4CA,
 H4CB), C3CA(H3CA,H3CB), C77(H77A,H77B), C2CA(H2CA,H2CB), C5CA(H5CA,H5CB),
 C83(H83A,H83B), C19(H19A,H19B), C1(H1A,H1B), C6CA(H6CA,H6CB), C27(H27A,H27B),
 C267(H26A,H26B)
6.c Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01F(H01H), C01G(H01I), C01H(H01J), C01K(H01N), C01L(H01O),
 C01Q(H01S), C01R(H01T), C01S(H01U), C01T(H01V), C01Y(H01), C01Z(H0AA),
 C026(H026), C028(H028), C02K(H02S), C02L(H02T), C02R(H02Y), C02U(H02Z),
 C42(H42), C51(H51), C58(H58), C59(H59), C64(H64), C69(H69), C70(H70), C72(H72),
  C75(H75), C96(H96)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.86234(7) 0.10424(6) 0.71397(3) 0.0296(2) Uani 1 1 d . . . . .
Au02 Au 0.69089(7) 0.34799(6) 0.83331(3) 0.0305(2) Uani 1 1 d . . . . .
Au03 Au 0.90661(7) 0.18375(6) 0.80469(3) 0.0305(2) Uani 1 1 d . . . . .
Au04 Au 0.69653(7) 0.16324(6) 0.67649(3) 0.0312(2) Uani 1 1 d . . . . .
Au05 Au 0.59093(7) 0.50470(6) 0.79025(3) 0.0294(2) Uani 1 1 d . . . . .
Au06 Au 0.71791(7) 0.23497(6) 0.76033(3) 0.0329(2) Uani 1 1 d . . . . .
Au07 Au 0.78435(7) -0.00386(6) 0.70661(3) 0.0321(2) Uani 1 1 d . . . . .
Au08 Au 0.79992(7) 0.08352(6) 0.81729(3) 0.0320(2) Uani 1 1 d . . . . .
Au09 Au 0.51877(8) 0.39334(7) 0.80428(3) 0.0351(2) Uani 1 1 d . . . . .
Au0A Au 0.71215(8) 0.03234(7) 0.61310(3) 0.0345(2) Uani 1 1 d . . . . .
Au0B Au 0.86567(7) 0.13264(6) 0.60661(3) 0.0329(2) Uani 1 1 d . . . . .
Au0C Au 0.76028(7) 0.53179(6) 0.76050(3) 0.0339(2) Uani 1 1 d . . . . .
Au0D Au 0.64958(8) 0.11578(6) 0.76971(3) 0.0358(2) Uani 1 1 d . . . . .
Au0E Au 0.51097(7) 0.36753(6) 0.90898(3) 0.0343(2) Uani 1 1 d . . . . .
Au0F Au 0.77907(8) 0.28327(6) 0.67157(3) 0.0356(2) Uani 1 1 d . . . . .
Au0G Au 0.79739(8) 0.34814(6) 0.74616(3) 0.0364(2) Uani 1 1 d . . . . .
Au0H Au 0.62609(8) 0.21163(6) 0.83984(3) 0.0351(2) Uani 1 1 d . . . . .
Au0I Au 0.42147(8) 0.56436(7) 0.85198(4) 0.0399(3) Uani 1 1 d . . . . .
Au0J Au 0.62270(8) 0.39070(7) 0.71734(3) 0.0403(3) Uani 1 1 d . . . . .
Au0K Au 0.56860(8) 0.03551(7) 0.70815(4) 0.0409(3) Uani 1 1 d . . . . .
Au0L Au 0.42251(7) 0.56843(7) 0.73538(4) 0.0404(3) Uani 1 1 d . . . . .
Au0M Au 0.49260(10) 0.29338(8) 0.72759(4) 0.0565(4) Uani 1 1 d . . . . .
Fe0N Fe 0.9474(3) -0.2104(2) 0.81565(12) 0.0322(8) Uani 1 1 d . . . . .
S0O S 0.8658(4) 0.0083(4) 0.59077(19) 0.0341(13) Uani 1 1 d . . . . .
S0P S 0.9924(4) 0.0961(3) 0.7493(2) 0.0308(12) Uani 1 1 d . . . . .
S0Q S 0.4908(4) 0.5004(4) 0.92129(19) 0.0334(13) Uani 1 1 d . . . . .
S0R S 0.5579(5) 0.0543(4) 0.6301(2) 0.0404(14) Uani 1 1 d . . . . .
P0S P 0.8956(5) -0.0282(4) 0.86512(19) 0.0309(13) Uani 1 1 d . . . . .
S00T S 0.8345(4) 0.2580(4) 0.86698(19) 0.0318(12) Uani 1 1 d . . . . .
P00U P 0.8563(5) -0.1497(4) 0.7110(2) 0.0340(14) Uani 1 1 d . . . . .
S0V S 0.5769(5) 0.0201(4) 0.7859(2) 0.0439(15) Uani 1 1 d . . . . .
S00W S 0.8861(5) 0.2552(4) 0.6071(2) 0.0381(14) Uani 1 1 d . . . . .
S00X S 0.5155(5) 0.2363(4) 0.9029(2) 0.0410(15) Uani 1 1 d . . . . .
S00Y S 0.5108(5) 0.5066(4) 0.6727(2) 0.0476(17) Uani 1 1 d . . . . .
S00Z S 0.6093(4) 0.6349(4) 0.7710(2) 0.0359(13) Uani 1 1 d . . . . .
S010 S 0.4138(6) 0.3346(6) 0.7958(2) 0.0578(19) Uani 1 1 d . U . . .
S011 S 0.8995(5) 0.4153(5) 0.7473(2) 0.0462(16) Uani 1 1 d . . . . .
S012 S 0.3266(5) 0.6455(5) 0.7927(2) 0.0538(18) Uani 1 1 d . . . . .
S013 S 0.5338(7) 0.2393(6) 0.6600(3) 0.032(2) Uani 0.6 1 d . . P A 1
Cl14 Cl 0.7894(8) -0.3503(7) 1.0312(4) 0.093(3) Uani 1 1 d . . . . .
Cl15 Cl 0.9432(10) -0.3690(7) 0.9615(4) 0.105(4) Uani 1 1 d . . . . .
C018 C 0.8056(17) -0.1984(15) 0.6777(8) 0.033(5) Uani 1 1 d . U . . .
C01A C 1.0251(16) -0.2071(15) 0.8657(8) 0.032(5) Uani 1 1 d . U . . .
H01A H 1.018753 -0.222730 0.897760 0.038 Uiso 1 1 calc R . . . .
C01B C 0.3889(17) 0.5412(16) 0.9636(9) 0.038(6) Uani 1 1 d . U . . .
H01B H 0.407069 0.508343 0.994483 0.045 Uiso 1 1 calc R . . . .
C01C C 0.5921(19) 0.6806(17) 0.8250(9) 0.044(6) Uani 1 1 d . U . . .
H01C H 0.523504 0.702693 0.834426 0.053 Uiso 1 1 calc R . . . .
C01D C 0.993(2) 0.2751(18) 0.8895(11) 0.052(7) Uani 1 1 d . U . . .
H01D H 0.980159 0.247603 0.919839 0.062 Uiso 1 1 calc R . . . .
H01E H 1.034343 0.228731 0.871039 0.062 Uiso 1 1 calc R . . . .
C01E C 1.1131(17) 0.1772(15) 0.7365(8) 0.035(5) Uani 1 1 d . U . . .
H01F H 1.071424 0.221056 0.756419 0.042 Uiso 1 1 calc R . . . .
H01G H 1.154089 0.126308 0.756351 0.042 Uiso 1 1 calc R . . . .
C01F C 1.0205(19) -0.1343(17) 0.6770(9) 0.042(6) Uani 1 1 d . U . . .
H01H H 0.984554 -0.074995 0.678900 0.050 Uiso 1 1 calc R . . . .
C01G C 0.8297(17) -0.2217(16) 0.8451(9) 0.038(6) Uani 1 1 d . U . . .
H01I H 0.805008 -0.211767 0.875560 0.045 Uiso 1 1 calc R . . . .
C01H C 0.8181(18) -0.1432(16) 0.9836(9) 0.039(6) Uani 1 1 d . U . . .
H01J H 0.848544 -0.176308 1.010432 0.047 Uiso 1 1 calc R . . . .
C01I C 0.9001(18) 0.3228(16) 0.8667(9) 0.039(6) Uani 1 1 d . U . . .
H01K H 0.916676 0.337161 0.833804 0.047 Uiso 1 1 calc R . . . .
C01J C 0.5731(18) -0.0441(16) 0.5639(8) 0.038(6) Uani 1 1 d . U . . .
H01L H 0.641678 -0.061560 0.558769 0.045 Uiso 1 1 calc R . . . .
H01M H 0.540440 0.012801 0.546343 0.045 Uiso 1 1 calc R . . . .
C01K C 0.9170(18) -0.2906(16) 0.7855(8) 0.036(6) Uani 1 1 d . U . . .
H01N H 0.960230 -0.333468 0.767616 0.043 Uiso 1 1 calc R . . . .
C01L C 0.7369(16) -0.0457(15) 0.9047(8) 0.033(5) Uani 1 1 d . U . . .
H01O H 0.707073 -0.011440 0.877939 0.040 Uiso 1 1 calc R . . . .
C01M C 0.8345(17) 0.3261(16) 0.5538(8) 0.035(5) Uani 1 1 d . U . . .
H01P H 0.831258 0.383246 0.556788 0.042 Uiso 1 1 calc R . . . .
C01N C 0.9783(17) -0.1869(16) 0.6873(8) 0.036(6) Uani 1 1 d . U . . .
C01O C 0.940(2) 0.4335(19) 0.6859(10) 0.052(7) Uani 1 1 d D U . . .
H01Q H 0.983291 0.376401 0.676251 0.062 Uiso 1 1 calc R . . . .
C01P C 1.0538(17) 0.1533(15) 0.7101(8) 0.032(5) Uani 1 1 d . U . . .
H01R H 1.003815 0.207839 0.696183 0.039 Uiso 1 1 calc R . . . .
C01Q C 0.8975(19) -0.3009(16) 0.8318(9) 0.041(6) Uani 1 1 d . U . . .
H01S H 0.924896 -0.352560 0.851629 0.049 Uiso 1 1 calc R . . . .
C01R C 1.033(2) -0.2773(18) 0.6818(10) 0.052(7) Uani 1 1 d . U . . .
H01T H 1.004616 -0.315943 0.688438 0.062 Uiso 1 1 calc R . . . .
C01S C 1.0739(19) -0.2154(17) 0.7900(9) 0.043(6) Uani 1 1 d . U . . .
H01U H 1.107734 -0.238798 0.763042 0.052 Uiso 1 1 calc R . . . .
C01T C 0.8051(19) -0.1619(17) 0.8078(9) 0.040(6) Uani 1 1 d . U . . .
H01V H 0.759995 -0.104066 0.807536 0.048 Uiso 1 1 calc R . . . .
C01U C 0.6155(19) 0.7537(15) 0.8183(9) 0.039(6) Uani 1 1 d . U . . .
H01W H 0.576354 0.797700 0.794748 0.047 Uiso 1 1 calc R . . . .
H01X H 0.682457 0.735294 0.807523 0.047 Uiso 1 1 calc R . . . .
C01V C 0.8314(17) -0.0664(15) 0.9113(8) 0.032(5) Uani 1 1 d . U . . .
C01W C 0.575(2) 0.1643(18) 0.9516(10) 0.048(7) Uani 1 1 d . U . . .
H01Y H 0.594413 0.105249 0.943917 0.057 Uiso 1 1 calc R . . . .
C01X C 0.8388(19) 0.4066(16) 0.8845(10) 0.046(6) Uani 1 1 d . U . . .
H01Z H 0.812255 0.396133 0.915609 0.055 Uiso 1 1 calc R . . . .
H H 0.785831 0.439949 0.864370 0.055 Uiso 1 1 calc R . . . .
C01Y C 0.866(2) -0.1116(17) 0.9511(9) 0.044(6) Uani 1 1 d . U . . .
H01 H 0.927927 -0.122188 0.956901 0.053 Uiso 1 1 calc R . . . .
C01Z C 1.0794(19) -0.2578(17) 0.8331(9) 0.042(6) Uani 1 1 d . U . . .
H0AA H 1.117537 -0.317255 0.839922 0.050 Uiso 1 1 calc R . . . .
C020 C 0.469(2) 0.0705(19) 0.8641(9) 0.048(7) Uani 1 1 d . U . . .
H02A H 0.487406 0.008850 0.873769 0.057 Uiso 1 1 calc R . . . .
H02B H 0.518006 0.084832 0.872810 0.057 Uiso 1 1 calc R . . . .
C021 C 0.509(2) 0.1744(19) 0.9931(10) 0.052(7) Uani 1 1 d . U . . .
H02C H 0.456147 0.161703 0.987237 0.063 Uiso 1 1 calc R . . . .
H02D H 0.481701 0.233913 1.000531 0.063 Uiso 1 1 calc R . . . .
C022 C 0.5456(17) -0.0377(16) 0.6141(8) 0.036(6) Uani 1 1 d . U . . .
H022 H 0.587865 -0.091296 0.632475 0.043 Uiso 1 1 calc R . . . .
C025 C 0.903(2) 0.2938(19) 0.5124(9) 0.050(7) Uani 1 1 d . U . . .
H02E H 0.915893 0.233997 0.510203 0.060 Uiso 1 1 calc R . . . .
H02F H 0.963422 0.295622 0.516052 0.060 Uiso 1 1 calc R . . . .
C026 C 0.726(2) -0.1289(19) 0.9791(10) 0.054(7) Uani 1 1 d . U . . .
H026 H 0.692115 -0.152020 1.001350 0.064 Uiso 1 1 calc R . . . .
C027 C 0.481(3) 0.669(2) 0.5674(12) 0.072(10) Uani 1 1 d . U . . .
H02G H 0.515341 0.704859 0.555381 0.086 Uiso 1 1 calc R . . . .
H02H H 0.431678 0.682472 0.546348 0.086 Uiso 1 1 calc R . . . .
C028 C 1.168(2) -0.2499(19) 0.6566(10) 0.053(7) Uani 1 1 d . U . . .
H028 H 1.231506 -0.269954 0.644880 0.063 Uiso 1 1 calc R . . . .
C029 C 0.576(2) 0.5731(18) 0.6488(10) 0.050(7) Uani 1 1 d . U . . .
H029 H 0.623257 0.563167 0.671111 0.060 Uiso 1 1 calc R . . . .
C02A C 0.738(2) 0.340(2) 0.5494(11) 0.060(8) Uani 1 1 d . U . . .
H02I H 0.697405 0.369851 0.574903 0.072 Uiso 1 1 calc R . . . .
H02J H 0.736097 0.283579 0.551624 0.072 Uiso 1 1 calc R . . . .
C02C C 0.447(2) -0.0895(19) 0.5592(10) 0.051(7) Uani 1 1 d . U . . .
H02K H 0.432618 -0.132745 0.548183 0.062 Uiso 1 1 calc R . . . .
H02L H 0.406505 -0.032997 0.543266 0.062 Uiso 1 1 calc R . . . .
C02D C 0.5482(16) -0.1083(14) 0.5463(7) 0.030(5) Uani 1 1 d . U . . .
H02M H 0.559078 -0.104933 0.512541 0.036 Uiso 1 1 calc R . . . .
H02N H 0.589113 -0.166863 0.559580 0.036 Uiso 1 1 calc R . . . .
C02E C 0.6475(18) 0.6090(15) 0.8657(8) 0.039(6) Uani 1 1 d . U . . .
H02O H 0.627694 0.561952 0.869985 0.046 Uiso 1 1 calc R . . . .
H02P H 0.716213 0.584930 0.858091 0.046 Uiso 1 1 calc R . . . .
C02G C 0.8596(18) -0.2020(16) 0.7687(8) 0.035(5) Uani 1 1 d . U . . .
C02J C 0.5044(19) 0.6684(15) 0.6463(9) 0.042(6) Uani 1 1 d . U . . .
H02Q H 0.472234 0.680020 0.676901 0.050 Uiso 1 1 calc R . . . .
H02R H 0.539160 0.704276 0.638267 0.050 Uiso 1 1 calc R . . . .
C02K C 1.0082(18) -0.1303(15) 0.7932(9) 0.036(5) Uani 1 1 d . U . . .
H02S H 0.987188 -0.085777 0.768601 0.043 Uiso 1 1 calc R . . . .
C02L C 0.6885(19) -0.0789(16) 0.9402(9) 0.039(6) Uani 1 1 d . U . . .
H02T H 0.624512 -0.064860 0.936235 0.047 Uiso 1 1 calc R . . . .
C02M C 0.669(2) 0.1678(18) 0.9620(9) 0.050(7) Uani 1 1 d . U . . .
H02U H 0.713521 0.153271 0.934999 0.060 Uiso 1 1 calc R . . . .
H02V H 0.653839 0.227014 0.966735 0.060 Uiso 1 1 calc R . . . .
C02N C 0.9729(17) -0.0013(15) 0.8938(7) 0.033(5) Uani 1 1 d . U . . .
C02Q C 0.436(2) 0.6923(19) 0.6142(10) 0.049(7) Uani 1 1 d . U . . .
H02W H 0.396723 0.754666 0.612318 0.059 Uiso 1 1 calc R . . . .
H02X H 0.394832 0.663108 0.624480 0.059 Uiso 1 1 calc R . . . .
C02R C 0.9358(18) 0.0461(15) 0.9297(8) 0.033(5) Uani 1 1 d . U . . .
H02Y H 0.871306 0.063670 0.939558 0.040 Uiso 1 1 calc R . . . .
C02U C 1.063(2) -0.0218(18) 0.8768(10) 0.050(7) Uani 1 1 d . U . . .
H02Z H 1.088844 -0.053571 0.851475 0.060 Uiso 1 1 calc R . . . .
C42 C 0.8249(18) -0.1971(16) 0.6289(9) 0.038(6) Uani 1 1 d . U . . .
H42 H 0.864940 -0.172063 0.614077 0.046 Uiso 1 1 calc R . . . .
C44 C 0.9796(18) -0.1238(16) 0.8397(8) 0.038(6) Uani 1 1 d . U . . .
C45 C 0.8679(18) 0.0188(15) 0.5288(9) 0.039(6) Uani 1 1 d . U . . .
H45 H 0.927682 0.024044 0.518136 0.047 Uiso 1 1 calc R . . . .
C49 C 1.2261(19) 0.1580(18) 0.6691(10) 0.046(7) Uani 1 1 d . U . . .
H49A H 1.271292 0.101394 0.682754 0.055 Uiso 1 1 calc R . . . .
H49B H 1.262169 0.186164 0.649583 0.055 Uiso 1 1 calc R . . . .
C50 C 0.421(2) -0.0893(18) 0.6104(10) 0.047(7) Uani 1 1 d . U . . .
H50A H 0.353074 -0.073109 0.616838 0.056 Uiso 1 1 calc R . . . .
H50B H 0.456920 -0.146451 0.627090 0.056 Uiso 1 1 calc R . . . .
C51 C 0.997(2) 0.0697(18) 0.9530(10) 0.050(7) Uani 1 1 d . U . . .
H51 H 0.973598 0.100039 0.979038 0.060 Uiso 1 1 calc R . . . .
C52 C 0.8821(19) -0.0671(16) 0.5136(9) 0.040(6) Uani 1 1 d . U . . .
H52A H 0.939862 -0.114220 0.526202 0.048 Uiso 1 1 calc R . . . .
H52B H 0.827946 -0.079991 0.525291 0.048 Uiso 1 1 calc R . . . .
C53 C 1.171(2) 0.210(2) 0.7055(11) 0.056(8) Uani 1 1 d . U . . .
H53A H 1.214646 0.217284 0.723696 0.067 Uiso 1 1 calc R . . . .
H53B H 1.129249 0.267604 0.691002 0.067 Uiso 1 1 calc R . . . .
C56 C 0.8908(18) -0.0596(16) 0.4609(9) 0.040(6) Uani 1 1 d . U . . .
H56A H 0.952118 -0.058591 0.450269 0.048 Uiso 1 1 calc R . . . .
H56B H 0.891480 -0.111424 0.451439 0.048 Uiso 1 1 calc R . . . .
C58 C 0.707(2) -0.2698(17) 0.6715(10) 0.047(7) Uani 1 1 d . U . . .
H58 H 0.667048 -0.294867 0.685946 0.057 Uiso 1 1 calc R . . . .
C59 C 0.789(2) -0.2298(18) 0.6048(10) 0.050(7) Uani 1 1 d . U . . .
H59 H 0.802999 -0.227709 0.572656 0.060 Uiso 1 1 calc R . . . .
C64 C 0.732(2) -0.2662(18) 0.6233(10) 0.051(7) Uani 1 1 d . U . . .
H64 H 0.707326 -0.289766 0.604333 0.062 Uiso 1 1 calc R . . . .
C66 C 0.462(2) 0.0894(18) 0.8109(10) 0.050(7) Uani 1 1 d . U . . .
H66 H 0.448465 0.150585 0.800879 0.060 Uiso 1 1 calc R . . . .
C67 C 0.4475(18) -0.0244(17) 0.6243(9) 0.044(6) Uani 1 1 d . U . . .
H67A H 0.406480 0.032439 0.609018 0.052 Uiso 1 1 calc R . . . .
H67B H 0.433374 -0.022861 0.657736 0.052 Uiso 1 1 calc R . . . .
C68 C 1.160(2) 0.1471(18) 0.6405(10) 0.046(6) Uani 1 1 d . U . . .
H68A H 1.115318 0.203539 0.626602 0.055 Uiso 1 1 calc R . . . .
H68B H 1.196835 0.112566 0.615496 0.055 Uiso 1 1 calc R . . . .
C69 C 1.119(2) -0.1658(19) 0.6631(10) 0.052(7) Uani 1 1 d . U . . .
H69 H 1.149530 -0.128819 0.658451 0.063 Uiso 1 1 calc R . . . .
C70 C 1.128(2) -0.306(2) 0.6665(11) 0.064(8) Uani 1 1 d . U . . .
H70 H 1.164763 -0.364441 0.663103 0.076 Uiso 1 1 calc R . . . .
C71 C 1.108(2) 0.1027(18) 0.6713(10) 0.049(7) Uani 1 1 d . U . . .
H71A H 1.064638 0.095147 0.653229 0.059 Uiso 1 1 calc R . . . .
H71B H 1.153972 0.045365 0.683893 0.059 Uiso 1 1 calc R . . . .
C72 C 1.117(2) 0.006(2) 0.8986(12) 0.063(8) Uani 1 1 d . U . . .
H72 H 1.178013 -0.004507 0.885610 0.076 Uiso 1 1 calc R . . . .
C75 C 0.750(2) -0.2317(19) 0.6965(11) 0.056(8) Uani 1 1 d . U . . .
H75 H 0.735070 -0.231369 0.728549 0.067 Uiso 1 1 calc R . . . .
C84 C 0.299(2) 0.107(2) 0.8732(11) 0.061(8) Uani 1 1 d . U . . .
H84A H 0.311573 0.047033 0.883777 0.073 Uiso 1 1 calc R . . . .
H84B H 0.238274 0.143798 0.887897 0.073 Uiso 1 1 calc R . . . .
C90 C 0.373(2) 0.123(2) 0.8893(13) 0.070(9) Uani 1 1 d . U . . .
H90A H 0.377110 0.106913 0.922742 0.084 Uiso 1 1 calc R . . . .
H90B H 0.357796 0.185118 0.882771 0.084 Uiso 1 1 calc R . . . .
C94 C 0.376(2) 0.073(2) 0.8002(13) 0.070(9) Uani 1 1 d . U . . .
H94A H 0.367259 0.087370 0.766887 0.084 Uiso 1 1 calc R . . . .
H94B H 0.391031 0.012104 0.808488 0.084 Uiso 1 1 calc R . . . .
C96 C 1.088(2) 0.0462(19) 0.9357(10) 0.054(7) Uani 1 1 d . U . . .
H96 H 1.130197 0.058511 0.950095 0.065 Uiso 1 1 calc R . . . .
C98 C 0.291(2) 0.122(2) 0.8239(11) 0.069(9) Uani 1 1 d . U . . .
H98A H 0.240987 0.107807 0.816646 0.083 Uiso 1 1 calc R . . . .
H98B H 0.272580 0.183608 0.813398 0.083 Uiso 1 1 calc R . . . .
C47 C 0.7956(18) 0.0927(16) 0.5049(9) 0.039(6) Uani 1 1 d . U . . .
H47A H 0.733423 0.092899 0.514689 0.047 Uiso 1 1 calc R . . . .
H47B H 0.794947 0.145177 0.513544 0.047 Uiso 1 1 calc R . . . .
C48 C 0.818(2) 0.0137(18) 0.4381(10) 0.051(7) Uani 1 1 d . U . . .
H48A H 0.757478 0.009191 0.444072 0.061 Uiso 1 1 calc R . . . .
H48B H 0.833305 0.016984 0.404615 0.061 Uiso 1 1 calc R . . . .
C1AA C 0.699(2) 0.394(2) 0.5019(10) 0.057(8) Uani 1 1 d . U . . .
H1AA H 0.638240 0.393047 0.497646 0.068 Uiso 1 1 calc R . . . .
H1AB H 0.686968 0.454060 0.502503 0.068 Uiso 1 1 calc R . . . .
C57 C 0.810(2) 0.0941(19) 0.4558(11) 0.057(8) Uani 1 1 d . U . . .
H57A H 0.867832 0.101820 0.445799 0.069 Uiso 1 1 calc R . . . .
H57B H 0.756495 0.144199 0.441473 0.069 Uiso 1 1 calc R . . . .
C63 C 0.869(2) 0.473(2) 0.6548(11) 0.064(9) Uani 1 1 d . U . . .
H63A H 0.825570 0.530557 0.662405 0.077 Uiso 1 1 calc R . . . .
H63B H 0.831638 0.438846 0.656897 0.077 Uiso 1 1 calc R . . . .
C0AA C 0.770(3) 0.357(3) 0.4613(14) 0.084(11) Uani 1 1 d . U . . .
H0AB H 0.775345 0.299969 0.458203 0.100 Uiso 1 1 calc R . . . .
H0AC H 0.746578 0.394846 0.432543 0.100 Uiso 1 1 calc R . . . .
C74 C 0.913(2) 0.478(2) 0.6056(10) 0.070(9) Uani 1 1 d D U . . .
H74A H 0.956603 0.420076 0.598011 0.084 Uiso 1 1 calc R . . . .
H74B H 0.863320 0.503753 0.583376 0.084 Uiso 1 1 calc R . . . .
C78 C 0.859(3) 0.351(2) 0.4684(12) 0.073(10) Uani 1 1 d . U . . .
H78A H 0.852786 0.409436 0.469806 0.087 Uiso 1 1 calc R . . . .
H78B H 0.901938 0.328858 0.441751 0.087 Uiso 1 1 calc R . . . .
C79 C 0.963(3) 0.529(3) 0.6026(15) 0.091(12) Uani 1 1 d . U . . .
H79A H 0.919679 0.586282 0.610722 0.109 Uiso 1 1 calc R . . . .
H79B H 0.988730 0.535096 0.570745 0.109 Uiso 1 1 calc R . . . .
C82 C 1.049(3) 0.485(3) 0.6372(12) 0.094(13) Uani 1 1 d D U . . .
H82A H 1.091784 0.425597 0.630809 0.113 Uiso 1 1 calc R . . . .
H82B H 1.086269 0.518323 0.634448 0.113 Uiso 1 1 calc R . . . .
C6AA C 0.597(2) 0.7919(17) 0.8644(9) 0.045(6) Uani 1 1 d . U . . .
H6AA H 0.619577 0.837215 0.860697 0.055 Uiso 1 1 calc R . . . .
H6AB H 0.528760 0.818142 0.872559 0.055 Uiso 1 1 calc R . . . .
C5AA C 0.647(2) 0.7246(18) 0.9022(10) 0.050(7) Uani 1 1 d . U . . .
H5AA H 0.715448 0.703087 0.895143 0.060 Uiso 1 1 calc R . . . .
H5AB H 0.631964 0.751346 0.930895 0.060 Uiso 1 1 calc R . . . .
C7AA C 0.346(2) 0.7408(17) 0.7805(9) 0.045(6) Uani 1 1 d . U . . .
H7AA H 0.415664 0.722322 0.775824 0.054 Uiso 1 1 calc R . . . .
C0BA C 0.359(2) 0.6361(18) 0.9661(10) 0.049(7) Uani 1 1 d . U . . .
H0BA H 0.409081 0.642825 0.979715 0.059 Uiso 1 1 calc R . . . .
H0BB H 0.351562 0.666995 0.934757 0.059 Uiso 1 1 calc R . . . .
C9AA C 0.301(2) 0.7966(17) 0.7361(9) 0.047(7) Uani 1 1 d . U . . .
H9AA H 0.330676 0.764404 0.709492 0.056 Uiso 1 1 calc R . . . .
H9AB H 0.233116 0.811439 0.738177 0.056 Uiso 1 1 calc R . . . .
C54 C 1.045(2) 0.3237(19) 0.8963(11) 0.055(7) Uani 1 1 d . U . . .
H54A H 1.078823 0.333014 0.867158 0.065 Uiso 1 1 calc R . . . .
H54B H 1.091849 0.290279 0.919366 0.065 Uiso 1 1 calc R . . . .
C55 C 0.220(2) 0.566(2) 0.9828(12) 0.064(9) Uani 1 1 d . U . . .
H55A H 0.165448 0.557053 0.975274 0.077 Uiso 1 1 calc R . . . .
H55B H 0.237669 0.536142 1.013839 0.077 Uiso 1 1 calc R . . . .
C4AA C 0.623(2) 0.6531(17) 0.9101(9) 0.045(6) Uani 1 1 d . U . . .
H4AA H 0.555017 0.672974 0.918882 0.054 Uiso 1 1 calc R . . . .
H4AB H 0.658734 0.611849 0.935519 0.054 Uiso 1 1 calc R . . . .
C2AA C 0.895(2) 0.457(2) 0.8859(12) 0.061(8) Uani 1 1 d . U . . .
H2AA H 0.914021 0.474442 0.854208 0.073 Uiso 1 1 calc R . . . .
H2AB H 0.855254 0.509676 0.900221 0.073 Uiso 1 1 calc R . . . .
C3AA C 0.980(2) 0.4072(18) 0.9118(11) 0.051(7) Uani 1 1 d . U . . .
H3AA H 0.960165 0.397134 0.944359 0.061 Uiso 1 1 calc R . . . .
H3AB H 1.015693 0.442052 0.910303 0.061 Uiso 1 1 calc R . . . .
C61 C 0.2692(19) 0.6746(19) 0.9940(10) 0.049(7) Uani 1 1 d . U . . .
H61A H 0.281305 0.650799 1.026395 0.059 Uiso 1 1 calc R . . . .
H61B H 0.250520 0.736784 0.991824 0.059 Uiso 1 1 calc R . . . .
C62 C 0.190(2) 0.663(2) 0.9821(12) 0.067(9) Uani 1 1 d . U . . .
H62A H 0.170914 0.692928 0.951250 0.080 Uiso 1 1 calc R . . . .
H62B H 0.136126 0.686910 1.004350 0.080 Uiso 1 1 calc R . . . .
C8AA C 0.311(2) 0.792(2) 0.8227(11) 0.059(8) Uani 1 1 d . U . . .
H8AA H 0.243170 0.808522 0.829848 0.071 Uiso 1 1 calc R . . . .
H8AB H 0.345614 0.756819 0.849836 0.071 Uiso 1 1 calc R . . . .
C1BA C 0.305(2) 0.526(2) 0.9470(13) 0.072(10) Uani 1 1 d . U . . .
H1BA H 0.288384 0.555735 0.915754 0.086 Uiso 1 1 calc R . . . .
H1BB H 0.323088 0.464721 0.947121 0.086 Uiso 1 1 calc R . . . .
C46 C 0.7170(19) 0.1064(18) 1.0048(9) 0.047(7) Uani 1 1 d . U . . .
H46A H 0.743164 0.046463 0.998329 0.056 Uiso 1 1 calc R . . . .
H46B H 0.769504 0.117811 1.012004 0.056 Uiso 1 1 calc R . . . .
C5BA C 0.647(2) 0.1196(19) 1.0448(10) 0.050(7) Uani 1 1 d . U . . .
H5BA H 0.677190 0.077743 1.071194 0.061 Uiso 1 1 calc R . . . .
H5BB H 0.626888 0.177562 1.053343 0.061 Uiso 1 1 calc R . . . .
C6BA C 0.565(2) 0.110(2) 1.0349(11) 0.060(8) Uani 1 1 d . U . . .
H6BA H 0.521623 0.118276 1.062615 0.072 Uiso 1 1 calc R . . . .
H6BB H 0.585287 0.050875 1.028117 0.072 Uiso 1 1 calc R . . . .
C2BA C 0.329(2) 0.8733(18) 0.8110(10) 0.053(7) Uani 1 1 d . U . . .
H2BA H 0.304304 0.908221 0.836822 0.064 Uiso 1 1 calc R . . . .
H2BB H 0.397346 0.856787 0.806302 0.064 Uiso 1 1 calc R . . . .
C0CA C 0.405(3) 0.387(3) 0.6182(19) 0.125(8) Uani 1 1 d D U . . .
H0CA H 0.389687 0.447680 0.607500 0.150 Uiso 0.6 1 calc R . P B 1
H0CB H 0.388910 0.383368 0.651583 0.150 Uiso 0.6 1 calc R . P B 1
H0CC H 0.412833 0.435879 0.599675 0.150 Uiso 0.4 1 calc R . P C 2
H0CD H 0.381479 0.401895 0.649558 0.150 Uiso 0.4 1 calc R . P C 2
C3BA C 0.316(2) 0.874(2) 0.7301(12) 0.066(9) Uani 1 1 d . U . . .
H3BA H 0.285384 0.909139 0.702025 0.079 Uiso 1 1 calc R . . . .
H3BB H 0.383985 0.857320 0.725026 0.079 Uiso 1 1 calc R . . . .
C4BA C 0.280(2) 0.925(2) 0.7676(12) 0.068(9) Uani 1 1 d . U . . .
H4BA H 0.211057 0.944103 0.772761 0.082 Uiso 1 1 calc R . . . .
H4BB H 0.291795 0.977065 0.759953 0.082 Uiso 1 1 calc R . . . .
C1CA C 0.335(3) 0.366(3) 0.5964(16) 0.125(8) Uani 1 1 d D U . . .
H1CA H 0.319547 0.324077 0.618195 0.150 Uiso 1 1 calc R . . . .
H1CB H 0.275706 0.418773 0.591939 0.150 Uiso 1 1 calc R . . . .
C8BA C 0.535(3) 0.292(3) 0.5691(16) 0.125(8) Uani 1 1 d D U . . .
H8BA H 0.545735 0.331156 0.543521 0.150 Uiso 0.6 1 calc R . P D 1
H8BB H 0.596651 0.242089 0.573471 0.150 Uiso 0.6 1 calc R . P D 1
H8BC H 0.529300 0.346234 0.550826 0.150 Uiso 0.4 1 calc R . P E 2
H8BD H 0.601805 0.249901 0.567333 0.150 Uiso 0.4 1 calc R . P E 2
C9BA C 0.472(3) 0.258(3) 0.5503(16) 0.125(8) Uani 1 1 d D U . . .
H9BA H 0.474158 0.206193 0.570101 0.150 Uiso 1 1 calc R . . . .
H9BB H 0.495698 0.242977 0.518942 0.150 Uiso 1 1 calc R . . . .
Cl8 Cl 1.2371(9) 0.2061(9) 0.5268(4) 0.105(4) Uani 1 1 d . . . . .
C4CA C 0.625(2) 0.552(2) 0.6055(11) 0.062(8) Uani 1 1 d . U . . .
H4CA H 0.668995 0.490505 0.607909 0.074 Uiso 1 1 calc R . . . .
H4CB H 0.662953 0.585252 0.596249 0.074 Uiso 1 1 calc R . . . .
C3CA C 0.551(3) 0.574(3) 0.5686(15) 0.090(12) Uani 1 1 d . U . . .
H3CA H 0.583677 0.562419 0.538078 0.108 Uiso 1 1 calc R . . . .
H3CB H 0.516516 0.537885 0.576823 0.108 Uiso 1 1 calc R . . . .
C77 C 0.857(5) -0.388(5) 0.983(3) 0.18(3) Uani 1 1 d . U . . .
H77A H 0.882500 -0.451360 0.989307 0.217 Uiso 1 1 calc R . . . .
H77B H 0.813265 -0.370474 0.958595 0.217 Uiso 1 1 calc R . . . .
C2CA C 0.999(3) 0.485(3) 0.6852(11) 0.119(17) Uani 1 1 d D U . . .
H2CA H 0.957234 0.543827 0.691453 0.143 Uiso 1 1 calc R . . . .
H2CB H 1.045344 0.457472 0.709013 0.143 Uiso 1 1 calc R . . . .
Cl39 Cl 1.1201(15) 0.3845(13) 0.5067(6) 0.232(13) Uani 1 1 d . . . . .
C5CA C 1.150(4) 0.298(3) 0.544(2) 0.126(18) Uani 1 1 d . U . . .
H5CA H 1.093490 0.288049 0.554100 0.152 Uiso 1 1 calc R . . . .
H5CB H 1.170731 0.309585 0.571785 0.152 Uiso 1 1 calc R . . . .
C83 C 0.371(3) 0.330(3) 0.5500(16) 0.125(8) Uani 1 1 d D U . . .
H83A H 0.368190 0.376765 0.525943 0.150 Uiso 1 1 calc R . . . .
H83B H 0.327985 0.306932 0.542039 0.150 Uiso 1 1 calc R . . . .
S1 S 0.5686(11) 0.2928(9) 0.6474(5) 0.037(3) Uani 0.4 1 d . . P A 2
C5 C 0.514(3) 0.338(5) 0.612(2) 0.125(8) Uani 0.6 1 d D U P A 1
H5 H 0.550276 0.371295 0.614340 0.150 Uiso 0.6 1 calc R . P A 1
C7BA C 0.500(3) 0.306(4) 0.6196(17) 0.125(8) Uani 0.4 1 d D U P A 2
H7BA H 0.481773 0.258607 0.631054 0.150 Uiso 0.4 1 calc R . P A 2
C11 C 0.3110(18) 0.410(2) 0.7826(14) 0.111(6) Uani 1 1 d D U . . .
H11 H 0.338886 0.442739 0.759829 0.134 Uiso 1 1 calc R . . . .
C19 C 0.1092(18) 0.479(3) 0.8032(17) 0.132(9) Uani 1 1 d D U . . .
H19A H 0.049331 0.480320 0.818245 0.158 Uiso 1 1 calc R . . . .
H19B H 0.095282 0.529905 0.780124 0.158 Uiso 1 1 calc R . . . .
C1 C 0.175(3) 0.475(4) 0.8389(11) 0.133(9) Uani 1 1 d D U . . .
H1A H 0.142036 0.522084 0.858244 0.160 Uiso 1 1 calc R . . . .
H1B H 0.196381 0.420141 0.858912 0.160 Uiso 1 1 calc R . . . .
C6CA C 0.261(2) 0.485(3) 0.8118(14) 0.119(7) Uani 1 1 d D U . . .
H6CA H 0.239758 0.540018 0.791851 0.143 Uiso 1 1 calc R . . . .
H6CB H 0.304914 0.483553 0.833318 0.143 Uiso 1 1 calc R . . . .
C27 C 0.241(3) 0.416(3) 0.7488(10) 0.116(7) Uani 1 1 d D U . . .
H27A H 0.271745 0.374049 0.726647 0.139 Uiso 1 1 calc R . . . .
H27B H 0.211744 0.474218 0.731863 0.139 Uiso 1 1 calc R . . . .
C267 C 0.167(3) 0.396(3) 0.7809(16) 0.131(9) Uani 1 1 d D U . . .
H26A H 0.125999 0.382839 0.763404 0.157 Uiso 1 1 calc R . . . .
H26B H 0.197049 0.346601 0.804335 0.157 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Au04 2.6766(14) . ?
Au01 Au06 2.8323(13) . ?
Au01 Au07 2.7267(13) . ?
Au01 Au08 3.1140(13) . ?
Au01 Au0B 3.1380(13) . ?
Au01 Au0F 2.9472(14) . ?
Au01 S0P 2.364(6) . ?
S013a C5 1.98(9) . ?
S1b C7BA 1.36(4) . ?
Au02 Au05 2.6906(13) . ?
Au02 Au06 3.0356(13) . ?
Au02 Au09 2.6942(15) . ?
Au02 Au0E 3.3292(14) . ?
Au02 Au0G 2.9063(14) . ?
Au02 Au0H 2.9632(14) . ?
Au02 S00T 2.359(6) . ?
Au03 Au06 3.1146(15) . ?
Au03 Au08 2.8873(14) . ?
Au03 Au0G 3.0109(14) . ?
Au03 S0P 2.311(5) . ?
Au03 S00T 2.316(5) . ?
Au04 Au06 3.0776(13) . ?
Au04 Au07 2.6852(14) . ?
Au04 Au0A 3.1075(13) . ?
Au04 Au0B 3.0796(14) . ?
Au04 Au0D 2.8589(14) . ?
Au04 Au0F 2.9060(14) . ?
Au04 Au0M 3.3732(16) . ?
Au04 S013 2.396(10) . ?
Au04 S1 2.402(15) . ?
Au05 Au09 2.6239(14) . ?
Au05 Au0C 2.9329(14) . ?
Au05 Au0I 2.9309(14) . ?
Au05 Au0J 3.0291(13) . ?
Au05 Au0L 2.9791(14) . ?
Au05 S00Z 2.399(6) . ?
Au06 Au08 2.7677(13) . ?
Au06 Au0D 2.7117(15) . ?
Au06 Au0F 2.8196(13) . ?
Au06 Au0G 2.7397(15) . ?
Au06 Au0H 2.6838(13) . ?
Au06 Au0J 2.6639(14) . ?
Au07 Au0A 2.9948(14) . ?
Au07 Au0D 2.9689(13) . ?
Au07 Au0K 3.1714(15) . ?
Au07 P00U 2.288(6) . ?
Au08 Au0D 2.7143(15) . ?
Au08 Au0H 2.7712(15) . ?
Au08 P0S 2.275(6) . ?
Au09 Au0E 3.0579(14) . ?
Au09 Au0H 2.9606(15) . ?
Au09 Au0I 3.1875(14) . ?
Au09 Au0J 2.8772(14) . ?
Au09 Au0L 3.2501(16) . ?
Au09 Au0M 3.2532(14) . ?
Au09 S010 2.363(7) . ?
Au0A S0O 2.309(6) . ?
Au0A S0R 2.303(7) . ?
Au0B Au0F 3.2237(13) . ?
Au0B S0O 2.305(6) . ?
Au0B S00W 2.315(6) . ?
Au0C Au0G 3.1044(14) . ?
Au0C S00Z 2.300(6) . ?
Au0C S011 2.298(7) . ?
Au0D Au0H 2.7719(13) . ?
Au0D Au0K 3.1559(15) . ?
Au0D Au0M 3.1870(17) . ?
Au0D S0V 2.383(7) . ?
Au0E Au0I 3.3467(15) . ?
Au0E S0Q 2.295(6) . ?
Au0E S00X 2.308(6) . ?
Au0F Au0G 2.7447(14) . ?
Au0F Au0J 2.7255(14) . ?
Au0F S00W 2.354(6) . ?
Au0G Au0J 2.7397(16) . ?
Au0G S011 2.390(7) . ?
Au0H S00X 2.352(6) . ?
Au0I S0Q 2.327(6) . ?
Au0I S012 2.311(7) . ?
Au0J Au0M 3.167(2) . ?
Au0J S00Y 2.360(7) . ?
Au0K S0R 2.301(6) . ?
Au0K S0V 2.290(7) . ?
Au0L S00Y 2.293(7) . ?
Au0L S012 2.308(7) . ?
Au0M S010 2.285(7) . ?
Au0M S013 2.256(9) . ?
Au0M S1 2.528(16) . ?
Fe0N C01A 2.07(2) . ?
Fe0N C01G 2.04(3) . ?
Fe0N C01K 2.03(2) . ?
Fe0N C01Q 2.03(2) . ?
Fe0N C01S 2.02(3) . ?
Fe0N C01T 2.06(3) . ?
Fe0N C01Z 1.98(3) . ?
Fe0N C02G 2.03(2) . ?
Fe0N C02K 2.02(2) . ?
Fe0N C44 2.05(3) . ?
S0O C45 1.81(3) . ?
S0P C01P 1.87(2) . ?
S0Q C01B 1.86(2) . ?
S0R C022 1.85(3) . ?
P0S C01V 1.82(2) . ?
P0S C02N 1.83(3) . ?
P0S C44 1.83(2) . ?
S00T C01I 1.85(3) . ?
P00U C018 1.85(2) . ?
P00U C01N 1.83(2) . ?
P00U C02G 1.80(2) . ?
S0V C66 1.84(3) . ?
S00W C01M 1.87(2) . ?
S00X C01W 1.81(3) . ?
S00Y C029 1.88(3) . ?
S00Z C01C 1.84(3) . ?
S010 C11 1.63(3) . ?
S011 C01O 1.88(3) . ?
S012 C7AA 1.81(3) . ?
Cl14 C77 1.71(7) . ?
Cl15 C77 1.58(7) . ?
C018 C42 1.44(3) . ?
C018 C75 1.29(4) . ?
C01A C01Z 1.37(3) . ?
C01A C44 1.45(3) . ?
C01B C0BA 1.53(4) . ?
C01B C1BA 1.61(4) . ?
C01C C01U 1.46(4) . ?
C01C C02E 1.61(3) . ?
C01D C01I 1.51(4) . ?
C01D C54 1.47(4) . ?
C01E C01P 1.52(3) . ?
C01E C53 1.45(4) . ?
C01F C01N 1.34(4) . ?
C01F C69 1.44(4) . ?
C01G C01Q 1.42(4) . ?
C01G C01T 1.36(4) . ?
C01H C01Y 1.35(4) . ?
C01H C026 1.39(4) . ?
C01I C01X 1.50(3) . ?
C01J C022 1.51(3) . ?
C01J C02D 1.53(3) . ?
C01K C01Q 1.37(3) . ?
C01K C02G 1.45(4) . ?
C01L C01V 1.41(3) . ?
C01L C02L 1.43(4) . ?
C01M C025 1.54(4) . ?
C01M C02A 1.46(4) . ?
C01N C01R 1.46(4) . ?
C01O C63 1.40(4) . ?
C01O C2CA 1.549(10) . ?
C01P C71 1.51(3) . ?
C01R C70 1.40(4) . ?
C01S C01Z 1.36(4) . ?
C01S C02K 1.41(3) . ?
C01T C02G 1.44(3) . ?
C01U C6AA 1.56(3) . ?
C01V C01Y 1.34(3) . ?
C01W C021 1.50(4) . ?
C01W C02M 1.58(4) . ?
C01X C2AA 1.52(4) . ?
C020 C66 1.57(4) . ?
C020 C90 1.56(4) . ?
C021 C6BA 1.59(4) . ?
C022 C67 1.47(3) . ?
C025 C78 1.54(4) . ?
C026 C02L 1.36(4) . ?
C027 C02Q 1.51(4) . ?
C027 C3CA 1.55(5) . ?
C028 C69 1.37(4) . ?
C028 C70 1.36(4) . ?
C029 C02J 1.55(4) . ?
C029 C4CA 1.43(4) . ?
C02A C1AA 1.59(4) . ?
C02C C02D 1.50(4) . ?
C02C C50 1.52(4) . ?
C02E C4AA 1.56(3) . ?
C02J C02Q 1.40(4) . ?
C02K C44 1.40(3) . ?
C02M C46 1.56(4) . ?
C02N C02R 1.37(3) . ?
C02N C02U 1.36(4) . ?
C02R C51 1.48(4) . ?
C02U C72 1.40(4) . ?
C42 C59 1.30(4) . ?
C45 C52 1.56(3) . ?
C45 C47 1.45(3) . ?
C49 C53 1.47(4) . ?
C49 C68 1.51(4) . ?
C50 C67 1.50(4) . ?
C51 C96 1.37(4) . ?
C52 C56 1.54(3) . ?
C56 C48 1.43(4) . ?
C58 C64 1.43(4) . ?
C58 C75 1.46(4) . ?
C59 C64 1.34(4) . ?
C66 C94 1.58(4) . ?
C68 C71 1.51(4) . ?
C72 C96 1.33(4) . ?
C84 C90 1.46(4) . ?
C84 C98 1.45(4) . ?
C94 C98 1.41(4) . ?
C47 C57 1.44(4) . ?
C48 C57 1.53(4) . ?
C1AA C0AA 1.55(5) . ?
C63 C74 1.55(4) . ?
C0AA C78 1.40(5) . ?
C74 C79 1.41(5) . ?
C79 C82 1.64(5) . ?
C82 C2CA 1.544(10) . ?
C6AA C5AA 1.50(4) . ?
C5AA C4AA 1.44(4) . ?
C7AA C9AA 1.55(4) . ?
C7AA C8AA 1.56(4) . ?
C0BA C61 1.49(4) . ?
C9AA C3BA 1.45(4) . ?
C54 C3AA 1.48(4) . ?
C55 C62 1.55(4) . ?
C55 C1BA 1.58(5) . ?
C2AA C3AA 1.47(4) . ?
C61 C62 1.45(4) . ?
C8AA C2BA 1.54(4) . ?
C46 C5BA 1.49(4) . ?
C5BA C6BA 1.45(4) . ?
C2BA C4BA 1.53(4) . ?
C0CA C1CA 1.550(7) . ?
C0CA C5 1.549(10) . ?
C0CA C7BA 1.550(10) . ?
C3BA C4BA 1.45(4) . ?
C1CA C83 1.547(10) . ?
C8BA C9BA 1.551(10) . ?
C8BA C5 1.551(10) . ?
C8BA C7BA 1.551(10) . ?
C9BA C83 1.551(10) . ?
Cl8 C5CA 1.71(5) . ?
C4CA C3CA 1.59(5) . ?
Cl39 C5CA 1.65(5) . ?
C11 C6CA 1.544(10) . ?
C11 C27 1.547(10) . ?
C19 C1 1.554(10) . ?
C19 C267 1.548(10) . ?
C1 C6CA 1.548(10) . ?
C27 C267 1.550(10) . ?

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
C7BAb S1b Au04 131(3) . . ?
Au04 Au01 Au06 67.86(4) . . ?
Au04 Au01 Au07 59.59(4) . . ?
Au04 Au01 Au08 100.30(4) . . ?
Au04 Au01 Au0B 63.38(3) . . ?
Au04 Au01 Au0F 62.01(4) . . ?
Au06 Au01 Au08 55.23(3) . . ?
C5a S013a Au04 111.1(15) . . ?
C5a S013a Au0M 105.9(14) . . ?
C7BAb S1b Au0M 105(3) . . ?
S1b C7BAb C0CA 123(3) . . ?
S1b C7BAb C8BA 115(4) . . ?
S013a Au04 Au01 164.2(2) . . ?
S1b Au04 Au01 142.4(4) . . ?
S1b Au04 Au06 95.2(3) . . ?
S013a Au04 Au06 105.8(2) . . ?
S1b Au04 Au07 156.0(4) . . ?
Au06 Au01 Au0B 116.47(4) . . ?
Au06 Au01 Au0F 58.36(3) . . ?
Au07 Au01 Au06 103.61(4) . . ?
Au07 Au01 Au08 83.94(4) . . ?
Au07 Au01 Au0B 84.55(4) . . ?
Au07 Au01 Au0F 121.21(5) . . ?
Au08 Au01 Au0B 163.34(4) . . ?
Au0F Au01 Au08 112.79(4) . . ?
Au0F Au01 Au0B 63.89(3) . . ?
S0P Au01 Au04 162.74(14) . . ?
S0P Au01 Au06 98.34(13) . . ?
S0P Au01 Au07 136.48(14) . . ?
S0P Au01 Au08 78.45(14) . . ?
S0P Au01 Au0B 118.09(14) . . ?
S0P Au01 Au0F 102.31(14) . . ?
Au05 Au02 Au06 101.84(4) . . ?
Au05 Au02 Au09 58.32(4) . . ?
Au05 Au02 Au0E 90.96(4) . . ?
Au05 Au02 Au0G 77.01(4) . . ?
S013a Au04 Au07 125.6(2) . . ?
S013a Au04 Au0A 87.6(2) . . ?
S1b Au04 Au0A 103.5(3) . . ?
S1b Au04 Au0B 107.0(4) . . ?
S013a Au04 Au0B 126.0(2) . . ?
S013a Au04 Au0D 91.7(2) . . ?
Au05 Au02 Au0H 120.76(5) . . ?
Au06 Au02 Au0E 114.34(4) . . ?
Au09 Au02 Au06 73.51(4) . . ?
Au09 Au02 Au0E 59.92(3) . . ?
Au09 Au02 Au0G 100.54(4) . . ?
Au09 Au02 Au0H 62.90(4) . . ?
Au0G Au02 Au06 54.86(3) . . ?
Au0G Au02 Au0E 160.45(5) . . ?
Au0G Au02 Au0H 107.89(4) . . ?
Au0H Au02 Au06 53.14(3) . . ?
Au0H Au02 Au0E 65.00(3) . . ?
S00T Au02 Au05 144.36(15) . . ?
S00T Au02 Au06 95.23(13) . . ?
S00T Au02 Au09 157.30(15) . . ?
S00T Au02 Au0E 110.18(14) . . ?
S00T Au02 Au0G 88.06(14) . . ?
S00T Au02 Au0H 94.51(15) . . ?
Au08 Au03 Au06 54.76(3) . . ?
Au08 Au03 Au0G 107.78(4) . . ?
Au0G Au03 Au06 53.10(3) . . ?
S0P Au03 Au06 92.05(15) . . ?
S0P Au03 Au08 84.24(15) . . ?
S0P Au03 Au0G 101.00(15) . . ?
S0P Au03 S00T 172.3(2) . . ?
S00T Au03 Au06 94.06(15) . . ?
S00T Au03 Au08 95.53(16) . . ?
S00T Au03 Au0G 86.37(14) . . ?
Au01 Au04 Au06 58.48(3) . . ?
Au01 Au04 Au07 61.13(4) . . ?
Au01 Au04 Au0A 107.46(4) . . ?
Au01 Au04 Au0B 65.64(3) . . ?
Au01 Au04 Au0D 78.41(4) . . ?
Au01 Au04 Au0F 63.57(4) . . ?
Au01 Au04 Au0M 122.55(4) . . ?
Au06 Au04 Au0A 160.14(4) . . ?
Au06 Au04 Au0B 111.14(4) . . ?
Au06 Au04 Au0M 64.92(3) . . ?
Au07 Au04 Au06 98.38(4) . . ?
Au07 Au04 Au0A 61.76(3) . . ?
Au07 Au04 Au0B 86.40(4) . . ?
Au07 Au04 Au0D 64.67(4) . . ?
Au07 Au04 Au0F 124.29(5) . . ?
Au07 Au04 Au0M 121.78(5) . . ?
Au0A Au04 Au0M 123.91(4) . . ?
Au0B Au04 Au0A 69.98(3) . . ?
Au0B Au04 Au0M 151.63(5) . . ?
Au0D Au04 Au06 54.21(3) . . ?
Au0D Au04 Au0A 111.94(4) . . ?
Au0D Au04 Au0B 141.92(5) . . ?
Au0D Au04 Au0F 110.25(4) . . ?
Au0D Au04 Au0M 60.85(4) . . ?
Au0F Au04 Au06 56.14(3) . . ?
Au0F Au04 Au0A 133.62(4) . . ?
Au0F Au04 Au0B 65.10(3) . . ?
Au0F Au04 Au0M 93.18(4) . . ?
S1b Au04 Au0D 109.1(4) . . ?
S013a Au04 Au0F 109.6(2) . . ?
S1b Au04 Au0F 79.7(4) . . ?
S013a Au04 Au0M 41.9(2) . . ?
S1b Au04 Au0M 48.4(4) . . ?
S1b Au0M Au04 45.3(3) . . ?
Au02 Au05 Au0C 92.58(4) . . ?
Au02 Au05 Au0I 100.87(4) . . ?
Au02 Au05 Au0J 77.60(4) . . ?
Au02 Au05 Au0L 130.06(5) . . ?
S013a Au0M Au04 45.2(3) . . ?
S1b Au0M Au09 122.8(3) . . ?
S013a Au0M Au09 151.6(3) . . ?
S013a Au0M Au0D 86.4(2) . . ?
S1b Au0M Au0D 96.7(3) . . ?
S013a Au0M Au0J 98.7(3) . . ?
S1b Au0M Au0J 69.7(3) . . ?
S013a Au0M S010 161.8(3) . . ?
C7BAb C0CA C1CA 107.4(9) . . ?
C5a C0CA C1CA 124(4) . . ?
Au04 S1b Au0M 86.3(5) . . ?
Au09 Au05 Au02 60.91(4) . . ?
Au09 Au05 Au0C 145.38(5) . . ?
Au09 Au05 Au0I 69.78(4) . . ?
Au09 Au05 Au0J 60.69(4) . . ?
Au09 Au05 Au0L 70.58(4) . . ?
Au0C Au05 Au0J 93.87(4) . . ?
Au0C Au05 Au0L 124.61(5) . . ?
Au0I Au05 Au0C 141.79(4) . . ?
Au0I Au05 Au0J 123.81(5) . . ?
Au0I Au05 Au0L 71.28(4) . . ?
Au0L Au05 Au0J 68.74(4) . . ?
S00Z Au05 Au02 136.18(16) . . ?
S00Z Au05 Au09 162.57(16) . . ?
S00Z Au05 Au0C 49.89(15) . . ?
S00Z Au05 Au0I 99.47(14) . . ?
S00Z Au05 Au0J 120.36(14) . . ?
S00Z Au05 Au0L 93.22(16) . . ?
Au01 Au06 Au02 140.57(5) . . ?
Au01 Au06 Au03 71.80(4) . . ?
Au01 Au06 Au04 53.66(3) . . ?
Au02 Au06 Au03 68.97(3) . . ?
Au02 Au06 Au04 164.13(5) . . ?
Au04 Au06 Au03 125.35(4) . . ?
Au08 Au06 Au01 67.56(3) . . ?
Au08 Au06 Au02 94.62(4) . . ?
Au08 Au06 Au03 58.44(3) . . ?
Au08 Au06 Au04 99.15(4) . . ?
Au08 Au06 Au0F 129.28(5) . . ?
Au0D Au06 Au01 78.31(4) . . ?
Au0D Au06 Au02 123.84(4) . . ?
Au0D Au06 Au03 117.26(4) . . ?
Au0D Au06 Au04 58.78(3) . . ?
Au0D Au06 Au08 59.38(4) . . ?
Au0D Au06 Au0F 117.53(4) . . ?
Au0D Au06 Au0G 175.59(5) . . ?
Au0F Au06 Au01 62.86(3) . . ?
Au0F Au06 Au02 117.03(4) . . ?
Au0F Au06 Au03 95.52(4) . . ?
Au0F Au06 Au04 58.85(3) . . ?
Au0G Au06 Au01 97.34(4) . . ?
Au0G Au06 Au02 60.17(3) . . ?
Au0G Au06 Au03 61.51(4) . . ?
Au0G Au06 Au04 118.00(4) . . ?
Au0G Au06 Au08 119.84(5) . . ?
Au0G Au06 Au0F 59.15(4) . . ?
Au0H Au06 Au01 125.78(5) . . ?
Au0H Au06 Au02 62.05(3) . . ?
Au0H Au06 Au03 94.40(4) . . ?
Au0H Au06 Au04 118.58(5) . . ?
Au0H Au06 Au08 61.08(4) . . ?
Au0H Au06 Au0D 61.82(4) . . ?
Au0H Au06 Au0F 168.73(5) . . ?
Au0H Au06 Au0G 122.07(4) . . ?
Au0J Au06 Au01 121.52(4) . . ?
Au0J Au06 Au02 77.88(4) . . ?
Au0J Au06 Au03 122.06(5) . . ?
Au0J Au06 Au04 87.64(4) . . ?
Au0J Au06 Au08 170.91(5) . . ?
Au0J Au06 Au0D 120.65(5) . . ?
Au0J Au06 Au0F 59.53(4) . . ?
Au0J Au06 Au0G 60.91(4) . . ?
Au0J Au06 Au0H 110.36(5) . . ?
Au01 Au07 Au0A 109.33(4) . . ?
Au01 Au07 Au0D 75.75(4) . . ?
Au01 Au07 Au0K 128.83(4) . . ?
Au04 Au07 Au01 59.28(4) . . ?
Au04 Au07 Au0A 66.07(4) . . ?
Au04 Au07 Au0D 60.50(3) . . ?
Au04 Au07 Au0K 74.99(4) . . ?
Au0A Au07 Au0K 66.56(3) . . ?
Au0D Au07 Au0A 112.08(4) . . ?
Au0D Au07 Au0K 61.75(3) . . ?
P00U Au07 Au01 128.24(17) . . ?
P00U Au07 Au04 163.64(16) . . ?
P00U Au07 Au0A 97.84(16) . . ?
P00U Au07 Au0D 132.78(15) . . ?
P00U Au07 Au0K 102.09(17) . . ?
Au03 Au08 Au01 71.11(3) . . ?
Au06 Au08 Au01 57.21(3) . . ?
Au06 Au08 Au03 66.80(4) . . ?
Au06 Au08 Au0H 57.97(3) . . ?
Au0D Au08 Au01 73.50(4) . . ?
Au0D Au08 Au03 125.43(5) . . ?
Au0D Au08 Au06 59.28(4) . . ?
Au0D Au08 Au0H 60.69(4) . . ?
Au0H Au08 Au01 112.98(4) . . ?
Au0H Au08 Au03 97.79(4) . . ?
P0S Au08 Au01 119.70(15) . . ?
P0S Au08 Au03 98.35(16) . . ?
P0S Au08 Au06 165.15(16) . . ?
P0S Au08 Au0D 135.39(15) . . ?
P0S Au08 Au0H 127.32(15) . . ?
Au02 Au09 Au0E 70.41(4) . . ?
Au02 Au09 Au0H 63.00(4) . . ?
Au02 Au09 Au0I 94.63(4) . . ?
Au02 Au09 Au0J 80.26(4) . . ?
Au02 Au09 Au0L 119.45(4) . . ?
Au02 Au09 Au0M 120.18(5) . . ?
Au05 Au09 Au02 60.77(4) . . ?
Au05 Au09 Au0E 98.56(4) . . ?
Au05 Au09 Au0H 123.28(5) . . ?
Au05 Au09 Au0I 59.64(3) . . ?
Au05 Au09 Au0J 66.64(4) . . ?
Au05 Au09 Au0L 59.83(4) . . ?
Au05 Au09 Au0M 126.66(5) . . ?
Au0E Au09 Au0I 64.77(3) . . ?
Au0E Au09 Au0L 129.08(4) . . ?
Au0E Au09 Au0M 133.68(5) . . ?
Au0H Au09 Au0E 68.65(3) . . ?
Au0H Au09 Au0I 132.92(4) . . ?
Au0H Au09 Au0L 162.27(4) . . ?
Au0H Au09 Au0M 77.34(4) . . ?
Au0I Au09 Au0L 64.67(3) . . ?
Au0I Au09 Au0M 143.63(5) . . ?
Au0J Au09 Au0E 150.65(5) . . ?
Au0J Au09 Au0H 97.52(4) . . ?
Au0J Au09 Au0I 120.13(4) . . ?
Au0J Au09 Au0L 66.91(4) . . ?
Au0J Au09 Au0M 61.85(4) . . ?
Au0L Au09 Au0M 87.41(4) . . ?
S010 Au09 Au02 141.1(2) . . ?
S010 Au09 Au05 157.2(2) . . ?
S010 Au09 Au0E 96.82(18) . . ?
S010 Au09 Au0H 78.1(2) . . ?
S010 Au09 Au0I 113.4(2) . . ?
S010 Au09 Au0J 105.70(18) . . ?
S010 Au09 Au0L 97.4(2) . . ?
S010 Au09 Au0M 44.60(18) . . ?
Au07 Au0A Au04 52.17(3) . . ?
S0O Au0A Au04 90.83(14) . . ?
S0O Au0A Au07 82.15(15) . . ?
S0R Au0A Au04 92.81(15) . . ?
S0R Au0A Au07 101.83(16) . . ?
S0R Au0A S0O 175.7(2) . . ?
Au01 Au0B Au0F 55.18(3) . . ?
Au04 Au0B Au01 50.99(3) . . ?
Au04 Au0B Au0F 54.85(3) . . ?
S0O Au0B Au01 101.48(15) . . ?
S0O Au0B Au04 91.61(15) . . ?
S0O Au0B Au0F 146.05(15) . . ?
S0O Au0B S00W 167.0(2) . . ?
S00W Au0B Au01 89.45(15) . . ?
S00W Au0B Au04 100.80(15) . . ?
S00W Au0B Au0F 46.83(15) . . ?
Au05 Au0C Au0G 70.53(3) . . ?
S00Z Au0C Au05 52.91(16) . . ?
S00Z Au0C Au0G 120.83(16) . . ?
S011 Au0C Au05 118.66(19) . . ?
S011 Au0C Au0G 49.81(19) . . ?
S011 Au0C S00Z 170.5(2) . . ?
Au04 Au0D Au07 54.83(3) . . ?
Au04 Au0D Au0K 73.00(3) . . ?
Au04 Au0D Au0M 67.57(4) . . ?
Au06 Au0D Au04 67.01(4) . . ?
Au06 Au0D Au07 100.46(4) . . ?
Au06 Au0D Au08 61.34(4) . . ?
Au06 Au0D Au0H 58.59(3) . . ?
Au06 Au0D Au0K 138.74(5) . . ?
Au06 Au0D Au0M 71.58(4) . . ?
Au07 Au0D Au0K 62.28(3) . . ?
Au07 Au0D Au0M 118.94(4) . . ?
Au08 Au0D Au04 106.09(5) . . ?
Au08 Au0D Au07 87.00(4) . . ?
Au08 Au0D Au0H 60.67(4) . . ?
Au08 Au0D Au0K 143.66(5) . . ?
Au08 Au0D Au0M 129.84(5) . . ?
Au0H Au0D Au04 123.38(5) . . ?
Au0H Au0D Au07 146.70(5) . . ?
Au0H Au0D Au0K 150.61(5) . . ?
Au0H Au0D Au0M 81.17(4) . . ?
Au0K Au0D Au0M 84.41(4) . . ?
S0V Au0D Au04 118.96(16) . . ?
S0V Au0D Au06 172.64(16) . . ?
S0V Au0D Au07 86.79(15) . . ?
S0V Au0D Au08 118.35(18) . . ?
S0V Au0D Au0H 114.39(15) . . ?
S0V Au0D Au0K 46.29(16) . . ?
S0V Au0D Au0M 106.07(18) . . ?
Au02 Au0E Au0I 81.02(3) . . ?
Au09 Au0E Au02 49.68(3) . . ?
Au09 Au0E Au0I 59.49(3) . . ?
S0Q Au0E Au02 91.60(15) . . ?
Au0M S013a Au04 92.9(3) . . ?
S0Q Au0E Au09 98.77(15) . . ?
S0Q Au0E Au0I 43.98(15) . . ?
S0Q Au0E S00X 173.0(2) . . ?
S00X Au0E Au02 95.44(15) . . ?
S00X Au0E Au09 85.68(16) . . ?
S00X Au0E Au0I 137.16(18) . . ?
Au01 Au0F Au0B 60.94(3) . . ?
Au04 Au0F Au01 54.42(3) . . ?
Au04 Au0F Au0B 60.05(3) . . ?
Au06 Au0F Au01 58.78(3) . . ?
Au06 Au0F Au04 65.01(3) . . ?
Au06 Au0F Au0B 114.19(4) . . ?
Au0G Au0F Au01 94.58(4) . . ?
Au0G Au0F Au04 123.98(4) . . ?
Au0G Au0F Au06 58.98(4) . . ?
Au0G Au0F Au0B 148.17(5) . . ?
Au0J Au0F Au01 115.41(4) . . ?
Au0J Au0F Au04 90.07(4) . . ?
Au0J Au0F Au06 57.39(3) . . ?
Au0J Au0F Au0B 146.59(5) . . ?
Au0J Au0F Au0G 60.11(4) . . ?
S00W Au0F Au01 93.48(16) . . ?
S00W Au0F Au04 104.96(15) . . ?
S00W Au0F Au06 151.70(16) . . ?
S00W Au0F Au0B 45.84(15) . . ?
S00W Au0F Au0G 124.33(16) . . ?
S00W Au0F Au0J 150.87(16) . . ?
Au02 Au0G Au03 72.09(3) . . ?
Au02 Au0G Au0C 85.13(4) . . ?
Au03 Au0G Au0C 127.70(4) . . ?
Au06 Au0G Au02 64.97(3) . . ?
Au06 Au0G Au03 65.39(4) . . ?
Au06 Au0G Au0C 142.75(5) . . ?
Au06 Au0G Au0F 61.88(4) . . ?
Au06 Au0G Au0J 58.18(4) . . ?
Au0F Au0G Au02 124.19(5) . . ?
Au0F Au0G Au03 99.55(4) . . ?
Au0F Au0G Au0C 131.49(5) . . ?
Au0J Au0G Au02 79.01(4) . . ?
Au0J Au0G Au03 123.20(5) . . ?
Au0J Au0G Au0C 96.19(4) . . ?
Au0J Au0G Au0F 59.60(4) . . ?
S011 Au0G Au02 111.27(16) . . ?
S011 Au0G Au03 98.24(18) . . ?
S011 Au0G Au06 163.63(18) . . ?
S011 Au0G Au0C 47.28(16) . . ?
S011 Au0G Au0F 124.52(16) . . ?
S011 Au0G Au0J 138.03(18) . . ?
Au06 Au0H Au02 64.81(3) . . ?
Au06 Au0H Au08 60.95(4) . . ?
Au06 Au0H Au09 74.91(4) . . ?
Au06 Au0H Au0D 59.58(4) . . ?
Au08 Au0H Au02 96.19(4) . . ?
Au08 Au0H Au09 134.91(4) . . ?
Au08 Au0H Au0D 58.64(4) . . ?
Au09 Au0H Au02 54.11(3) . . ?
Au0D Au0H Au02 124.36(4) . . ?
Au0D Au0H Au09 107.22(4) . . ?
S00X Au0H Au02 104.79(15) . . ?
S00X Au0H Au06 162.11(18) . . ?
S00X Au0H Au08 136.65(18) . . ?
S00X Au0H Au09 87.20(17) . . ?
S00X Au0H Au0D 128.06(16) . . ?
Au05 Au0I Au09 50.58(3) . . ?
Au05 Au0I Au0E 86.59(4) . . ?
Au09 Au0I Au0E 55.74(3) . . ?
S0Q Au0I Au05 98.84(15) . . ?
S0Q Au0I Au09 94.58(15) . . ?
S0Q Au0I Au0E 43.24(15) . . ?
S012 Au0I Au05 92.59(18) . . ?
S012 Au0I Au09 95.49(19) . . ?
S012 Au0I Au0E 142.1(2) . . ?
S012 Au0I S0Q 168.0(2) . . ?
Au05 Au0J Au0M 116.15(4) . . ?
Au06 Au0J Au05 102.65(4) . . ?
Au06 Au0J Au09 76.64(4) . . ?
Au06 Au0J Au0F 63.08(4) . . ?
Au06 Au0J Au0G 60.91(4) . . ?
Au06 Au0J Au0M 72.49(4) . . ?
Au09 Au0J Au05 52.67(3) . . ?
Au09 Au0J Au0M 64.92(4) . . ?
Au0F Au0J Au05 133.79(5) . . ?
Au0F Au0J Au09 139.71(5) . . ?
Au0F Au0J Au0G 60.29(4) . . ?
Au0F Au0J Au0M 101.54(4) . . ?
Au0G Au0J Au05 74.22(4) . . ?
Au0G Au0J Au09 100.17(4) . . ?
Au0G Au0J Au0M 133.34(5) . . ?
S00Y Au0J Au05 90.08(16) . . ?
S00Y Au0J Au06 161.54(19) . . ?
S00Y Au0J Au09 101.53(19) . . ?
S00Y Au0J Au0F 116.83(18) . . ?
S00Y Au0J Au0G 136.6(2) . . ?
S00Y Au0J Au0M 89.98(19) . . ?
Au0D Au0K Au07 55.97(3) . . ?
S0R Au0K Au07 96.87(17) . . ?
S0R Au0K Au0D 130.65(16) . . ?
S0V Au0K Au07 83.67(18) . . ?
S0V Au0K Au0D 48.76(17) . . ?
S0V Au0K S0R 178.7(2) . . ?
Au05 Au0L Au09 49.59(3) . . ?
S00Y Au0L Au05 92.64(18) . . ?
S00Y Au0L Au09 92.84(17) . . ?
S00Y Au0L S012 173.2(3) . . ?
S012 Au0L Au05 91.42(19) . . ?
S012 Au0L Au09 93.9(2) . . ?
Au09 Au0M Au04 114.10(5) . . ?
Au0D Au0M Au04 51.58(3) . . ?
Au0D Au0M Au09 91.57(4) . . ?
Au0J Au0M Au04 75.04(4) . . ?
Au0J Au0M Au09 53.23(3) . . ?
Au0J Au0M Au0D 94.62(5) . . ?
S010 Au0M Au04 145.5(2) . . ?
S010 Au0M Au09 46.58(18) . . ?
S010 Au0M Au0D 96.2(2) . . ?
S010 Au0M Au0J 99.12(18) . . ?
S010 Au0M S1 163.6(4) . . ?
C01G Fe0N C01A 109.7(10) . . ?
C01G Fe0N C01T 38.8(10) . . ?
C01G Fe0N C44 116.1(10) . . ?
C01K Fe0N C01A 143.0(10) . . ?
C01K Fe0N C01G 67.6(10) . . ?
C01K Fe0N C01Q 39.4(10) . . ?
C01K Fe0N C01T 68.9(10) . . ?
C01K Fe0N C02G 41.9(10) . . ?
C01K Fe0N C44 174.3(10) . . ?
C01Q Fe0N C01A 113.6(10) . . ?
C01Q Fe0N C01G 40.7(10) . . ?
C01Q Fe0N C01T 67.4(11) . . ?
C01Q Fe0N C44 146.2(10) . . ?
C01S Fe0N C01A 68.1(10) . . ?
C01S Fe0N C01G 172.4(11) . . ?
C01S Fe0N C01K 109.5(11) . . ?
C01S Fe0N C01Q 132.8(11) . . ?
C01S Fe0N C01T 147.8(11) . . ?
C01S Fe0N C02G 115.5(10) . . ?
C01S Fe0N C44 67.4(10) . . ?
C01T Fe0N C01A 133.3(10) . . ?
C01Z Fe0N C01A 39.4(10) . . ?
C01Z Fe0N C01G 134.1(11) . . ?
C01Z Fe0N C01K 114.6(10) . . ?
C01Z Fe0N C01Q 110.0(11) . . ?
C01Z Fe0N C01S 39.8(10) . . ?
C01Z Fe0N C01T 171.5(10) . . ?
C01Z Fe0N C02G 146.5(10) . . ?
C01Z Fe0N C02K 67.4(11) . . ?
C01Z Fe0N C44 66.4(11) . . ?
C02G Fe0N C01A 173.8(10) . . ?
C02G Fe0N C01G 67.4(10) . . ?
C02G Fe0N C01Q 68.1(10) . . ?
C02G Fe0N C01T 41.1(10) . . ?
C02G Fe0N C44 134.3(10) . . ?
C02K Fe0N C01A 69.3(10) . . ?
C02K Fe0N C01G 146.1(10) . . ?
C02K Fe0N C01K 134.3(10) . . ?
C02K Fe0N C01Q 172.4(10) . . ?
C02K Fe0N C01S 40.8(10) . . ?
C02K Fe0N C01T 116.2(10) . . ?
C02K Fe0N C02G 109.8(10) . . ?
C02K Fe0N C44 40.3(10) . . ?
C44 Fe0N C01A 41.3(10) . . ?
C44 Fe0N C01T 110.9(10) . . ?
Au0B S0O Au0A 100.5(2) . . ?
C45 S0O Au0A 103.2(9) . . ?
C45 S0O Au0B 104.7(8) . . ?
Au03 S0P Au01 96.7(2) . . ?
C01P S0P Au01 110.0(8) . . ?
C01P S0P Au03 106.9(8) . . ?
Au0E S0Q Au0I 92.8(2) . . ?
C01B S0Q Au0E 107.5(8) . . ?
C01B S0Q Au0I 102.2(8) . . ?
Au0K S0R Au0A 94.7(3) . . ?
C022 S0R Au0A 107.6(8) . . ?
C022 S0R Au0K 108.2(8) . . ?
C01V P0S Au08 113.2(8) . . ?
C01V P0S C02N 104.9(10) . . ?
C01V P0S C44 105.2(11) . . ?
C02N P0S Au08 112.7(8) . . ?
C02N P0S C44 102.0(11) . . ?
C44 P0S Au08 117.5(8) . . ?
Au03 S00T Au02 96.3(2) . . ?
C01I S00T Au02 107.2(8) . . ?
C01I S00T Au03 101.9(8) . . ?
C018 P00U Au07 116.0(8) . . ?
C01N P00U Au07 110.8(8) . . ?
C01N P00U C018 102.9(11) . . ?
C02G P00U Au07 113.3(8) . . ?
C02G P00U C018 105.8(11) . . ?
C02G P00U C01N 107.1(12) . . ?
Au0K S0V Au0D 84.9(2) . . ?
C66 S0V Au0D 100.9(10) . . ?
C66 S0V Au0K 108.6(10) . . ?
Au0B S00W Au0F 87.3(2) . . ?
C01M S00W Au0B 105.8(8) . . ?
C01M S00W Au0F 113.1(8) . . ?
Au0E S00X Au0H 93.5(2) . . ?
C01W S00X Au0E 106.9(9) . . ?
C01W S00X Au0H 107.3(9) . . ?
Au0L S00Y Au0J 93.6(2) . . ?
C029 S00Y Au0J 103.0(10) . . ?
C029 S00Y Au0L 105.2(9) . . ?
Au0C S00Z Au05 77.20(18) . . ?
C01C S00Z Au05 106.6(9) . . ?
C01C S00Z Au0C 111.7(9) . . ?
Au0M S010 Au09 88.8(3) . . ?
C11 S010 Au09 110.5(14) . . ?
C11 S010 Au0M 105.6(14) . . ?
Au0C S011 Au0G 82.9(2) . . ?
C01O S011 Au0C 107.0(10) . . ?
C01O S011 Au0G 105.5(9) . . ?
Au0L S012 Au0I 96.4(3) . . ?
C7AA S012 Au0I 105.0(9) . . ?
C7AA S012 Au0L 100.5(9) . . ?
C42 C018 P00U 120.3(18) . . ?
C75 C018 P00U 122(2) . . ?
C75 C018 C42 117(2) . . ?
C01Z C01A Fe0N 67.0(15) . . ?
C01Z C01A C44 103(2) . . ?
C44 C01A Fe0N 68.8(14) . . ?
C0BA C01B S0Q 110.1(18) . . ?
C0BA C01B C1BA 111(2) . . ?
C1BA C01B S0Q 107.3(19) . . ?
C01U C01C S00Z 111.1(19) . . ?
C01U C01C C02E 113(2) . . ?
C02E C01C S00Z 111.8(17) . . ?
C54 C01D C01I 118(2) . . ?
C53 C01E C01P 111(2) . . ?
C01N C01F C69 121(3) . . ?
C01Q C01G Fe0N 69.6(14) . . ?
C01T C01G Fe0N 71.6(16) . . ?
C01T C01G C01Q 110(2) . . ?
C01Y C01H C026 122(3) . . ?
C01D C01I S00T 113.7(19) . . ?
C01X C01I S00T 111.3(19) . . ?
C01X C01I C01D 113(2) . . ?
C022 C01J C02D 112(2) . . ?
C01Q C01K Fe0N 70.5(14) . . ?
C01Q C01K C02G 107(2) . . ?
C02G C01K Fe0N 69.1(13) . . ?
C01V C01L C02L 116(2) . . ?
C025 C01M S00W 109.4(18) . . ?
C02A C01M S00W 112.7(19) . . ?
C02A C01M C025 115(2) . . ?
C01F C01N P00U 122(2) . . ?
C01F C01N C01R 119(2) . . ?
C01R C01N P00U 119.3(19) . . ?
C63 C01O S011 116(2) . . ?
C63 C01O C2CA 112(3) . . ?
C2CA C01O S011 106(2) . . ?
C01E C01P S0P 111.1(17) . . ?
C71 C01P S0P 110.9(17) . . ?
C71 C01P C01E 113(2) . . ?
C01G C01Q Fe0N 69.7(14) . . ?
C01K C01Q Fe0N 70.1(14) . . ?
C01K C01Q C01G 109(2) . . ?
C70 C01R C01N 119(3) . . ?
C01Z C01S Fe0N 68.6(17) . . ?
C01Z C01S C02K 107(2) . . ?
C02K C01S Fe0N 69.5(15) . . ?
C01G C01T Fe0N 69.7(16) . . ?
C01G C01T C02G 108(2) . . ?
C02G C01T Fe0N 68.4(15) . . ?
C01C C01U C6AA 109(2) . . ?
C01L C01V P0S 116.9(18) . . ?
C01Y C01V P0S 126(2) . . ?
C01Y C01V C01L 117(2) . . ?
C021 C01W S00X 111(2) . . ?
C021 C01W C02M 112(2) . . ?
C02M C01W S00X 115.4(19) . . ?
C01I C01X C2AA 110(2) . . ?
C01V C01Y C01H 124(3) . . ?
C01A C01Z Fe0N 73.6(15) . . ?
C01S C01Z Fe0N 71.7(17) . . ?
C01S C01Z C01A 114(2) . . ?
C90 C020 C66 111(2) . . ?
C01W C021 C6BA 108(2) . . ?
C01J C022 S0R 109.1(17) . . ?
C67 C022 S0R 108.3(18) . . ?
C67 C022 C01J 111(2) . . ?
C01M C025 C78 109(2) . . ?
C02L C026 C01H 114(3) . . ?
C02Q C027 C3CA 112(3) . . ?
C70 C028 C69 122(3) . . ?
C02J C029 S00Y 107.9(19) . . ?
C4CA C029 S00Y 114(2) . . ?
C4CA C029 C02J 112(3) . . ?
C01M C02A C1AA 112(3) . . ?
C02D C02C C50 114(2) . . ?
C02C C02D C01J 110(2) . . ?
C4AA C02E C01C 107(2) . . ?
P00U C02G Fe0N 124.6(13) . . ?
C01K C02G Fe0N 69.0(14) . . ?
C01K C02G P00U 128.1(18) . . ?
C01T C02G Fe0N 70.5(14) . . ?
C01T C02G P00U 125(2) . . ?
C01T C02G C01K 106(2) . . ?
C02Q C02J C029 114(2) . . ?
C01S C02K Fe0N 69.8(15) . . ?
C44 C02K Fe0N 71.1(14) . . ?
C44 C02K C01S 107(2) . . ?
C026 C02L C01L 126(3) . . ?
C46 C02M C01W 114(2) . . ?
C02R C02N P0S 118.6(19) . . ?
C02U C02N P0S 120.0(19) . . ?
C02U C02N C02R 121(2) . . ?
C02J C02Q C027 111(3) . . ?
C02N C02R C51 120(2) . . ?
C02N C02U C72 117(3) . . ?
C59 C42 C018 121(3) . . ?
P0S C44 Fe0N 126.0(14) . . ?
C01A C44 Fe0N 69.9(13) . . ?
C01A C44 P0S 123.7(18) . . ?
C02K C44 Fe0N 68.6(14) . . ?
C02K C44 P0S 127(2) . . ?
C02K C44 C01A 109(2) . . ?
C52 C45 S0O 109.4(17) . . ?
C47 C45 S0O 119.2(18) . . ?
C47 C45 C52 113(2) . . ?
C53 C49 C68 109(2) . . ?
C67 C50 C02C 105(2) . . ?
C96 C51 C02R 117(3) . . ?
C56 C52 C45 109(2) . . ?
C01E C53 C49 116(3) . . ?
C48 C56 C52 116(2) . . ?
C64 C58 C75 114(3) . . ?
C42 C59 C64 123(3) . . ?
C59 C64 C58 120(3) . . ?
C020 C66 S0V 106.3(19) . . ?
C020 C66 C94 107(2) . . ?
C94 C66 S0V 116(2) . . ?
C022 C67 C50 117(2) . . ?
C71 C68 C49 108(2) . . ?
C028 C69 C01F 119(3) . . ?
C028 C70 C01R 120(3) . . ?
C01P C71 C68 111(2) . . ?
C96 C72 C02U 125(3) . . ?
C018 C75 C58 124(3) . . ?
C98 C84 C90 116(3) . . ?
C84 C90 C020 109(3) . . ?
C98 C94 C66 113(3) . . ?
C72 C96 C51 119(3) . . ?
C94 C98 C84 112(3) . . ?
C57 C47 C45 112(2) . . ?
C56 C48 C57 109(2) . . ?
C0AA C1AA C02A 111(3) . . ?
C47 C57 C48 114(3) . . ?
C01O C63 C74 110(3) . . ?
C78 C0AA C1AA 111(3) . . ?
C79 C74 C63 109(3) . . ?
C0AA C78 C025 115(3) . . ?
C74 C79 C82 110(3) . . ?
C2CA C82 C79 104(3) . . ?
C5AA C6AA C01U 111(2) . . ?
C4AA C5AA C6AA 115(3) . . ?
C9AA C7AA S012 113(2) . . ?
C9AA C7AA C8AA 112(2) . . ?
C8AA C7AA S012 110(2) . . ?
C61 C0BA C01B 112(2) . . ?
C3BA C9AA C7AA 109(3) . . ?
C01D C54 C3AA 111(3) . . ?
C62 C55 C1BA 111(3) . . ?
C5AA C4AA C02E 109(2) . . ?
C3AA C2AA C01X 112(3) . . ?
C2AA C3AA C54 116(3) . . ?
C62 C61 C0BA 117(3) . . ?
C61 C62 C55 109(3) . . ?
C2BA C8AA C7AA 108(2) . . ?
C55 C1BA C01B 105(3) . . ?
C5BA C46 C02M 110(2) . . ?
C6BA C5BA C46 112(3) . . ?
C5BA C6BA C021 115(3) . . ?
C4BA C2BA C8AA 110(3) . . ?
C9AA C3BA C4BA 116(3) . . ?
C3BA C4BA C2BA 109(3) . . ?
C83 C1CA C0CA 115(4) . . ?
C9BA C8BA C5 127(4) . . ?
C9BA C8BA C7BA 107.3(10) . . ?
C8BA C9BA C83 108(4) . . ?
C029 C4CA C3CA 109(3) . . ?
C027 C3CA C4CA 109(3) . . ?
Cl15 C77 Cl14 126(5) . . ?
C82 C2CA C01O 107(3) . . ?
Cl39 C5CA Cl8 117(3) . . ?
C1CA C83 C9BA 113(4) . . ?
C0CA C5a S013 100(5) . . ?
C6CA C11 S010 120(3) . . ?
C6CA C11 C27 108.1(9) . . ?
C27 C11 S010 131(2) . . ?
C267 C19 C1 103(3) . . ?
C6CA C1 C19 107.2(9) . . ?
C11 C6CA C1 108(3) . . ?
C11 C27 C267 102.7(15) . . ?
C0CA C7BAb C8BA 106(4) . . ?
C19 C267 C27 103(2) . . ?
C0CA C5a C8BA 106(4) . . ?
C8BA C5a S013 99(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.025 0.200 0.413 7.3 0.0 ?
2 0.025 0.800 0.587 7.3 0.0 ?
3 0.161 0.828 0.932 16.9 3.6 ?
4 0.300 0.522 0.687 7.3 0.0 ?
5 0.364 0.215 0.704 16.1 0.0 ?
6 0.488 0.111 0.273 18.6 0.1 ?
7 0.512 0.889 0.727 18.6 0.0 ?
8 0.636 0.785 0.296 16.1 0.0 ?
9 0.700 0.478 0.313 7.3 0.0 ?
10 0.839 0.172 0.068 16.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2119768'
loop_
_audit_author_name
_audit_author_address
'Li Qinzhen'
;Anhui University
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C62 H88 Au10.5 P2 S6), C24 H20 B'
_chemical_formula_sum            'C148 H196 Au21 B P4 S12'
_chemical_formula_weight         6630.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4996(2)
_cell_length_b                   21.3266(3)
_cell_length_c                   26.0965(4)
_cell_angle_alpha                69.4100(10)
_cell_angle_beta                 83.6220(10)
_cell_angle_gamma                74.5830(10)
_cell_volume                     8787.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    63025
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.31
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    33.992
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49686
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         4.569
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23214
_reflns_number_total             26740
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.416
_refine_diff_density_min         -4.853
_refine_diff_density_rms         0.473
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1666
_refine_ls_number_reflns         26740
_refine_ls_number_restraints     1195
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.017
_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)+(0.1311P)²+211.1135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C108-C101
 1.55 with sigma of 0.01
 C108-C7AA
 1.55 with sigma of 0.01
 C7AA-C188
 1.55 with sigma of 0.01
 C188-C6AA
 1.55 with sigma of 0.01
 C6AA-C41
 1.55 with sigma of 0.01
 C101-C7AA
 2.5 with sigma of 0.01
 C101-C6AA
 2.5 with sigma of 0.01
 C41-C188
 2.5 with sigma of 0.01
 C108-C188
 2.5 with sigma of 0.01
 C6AA-C7AA
 2.5 with sigma of 0.01
 C101-C188
 2.93 with sigma of 0.01
 C7AA-C41
 2.93 with sigma of 0.01
 C108-C6AA
 2.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C04G \\sim C66 \\sim C72 \\sim C99 \\sim C90 \\sim C5AA: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C01Q \\sim C01Y \\sim C43 \\sim C27 \\sim C38 \\sim C01C: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C01X \\sim C03X \\sim C03J \\sim C02T \\sim C01T \\sim C03E: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C038 \\sim C01U \\sim C01A \\sim C03G \\sim C02F \\sim C04S: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C04N \\sim C32 \\sim C54 \\sim C04L \\sim C039 \\sim C04A: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C02W \\sim C02M: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
C04Z \\sim C02J \\sim C80 \\sim C103 \\sim C84 \\sim C75: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C043 \\sim C02S \\sim C35 \\sim C04P \\sim C04U \\sim C2AA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C101 \\sim C41 \\sim C6AA \\sim C188 \\sim C7AA \\sim C108: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C01A) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(C01H) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03T) \\sim Ueq,
Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03X) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C046) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C04A) \\sim Ueq,
Uanis(C04C) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04J) \\sim Ueq,
Uanis(C04L) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C04N) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C04Q)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C04S) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C04Z) \\sim Ueq, Uanis(C052) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C99) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C1AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C7AA)
\\sim Ueq, Uanis(C188) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C01A(H01A), C01E(H01E), C01N(H01O), C01Q(H01Q), C025(H025), C029(H029),
 C02E(H02U), C02Q(H3AA), C02S(H4AA), C02Y(H02Y), C031(H031), C101(H101)
4.b Secondary CH2 refined with riding coordinates:
 C01C(H01B,H01C), C01K(H01K,H01L), C01L(H01M,H01N), C01R(H01P,H01R), C01U(H01D,
 H01F), C01V(H01G,H01H), C01Y(H01I,H01J), C020(H02A,H02B), C023(H02C,H02D),
 C024(H02N,H02O), C026(H02P,H02Q), C02C(H02R,H02S), C02F(H02E,H02F), C02G(H02V,
 H02X), C02I(H02G,H02H), C02K(H02I,H02J), C02L(H2AA,H), C02R(H02K,H02L),
 C030(H03O,H03P), C032(H03A,H03B), C037(H03Q,H03R), C038(H03C,H03D), C03A(H03E,
 H03F), C03B(H03S,H03T), C03F(H03H,H03I), C03G(H03J,H03K), C03I(H03L,H03M),
 C03L(H03W,H03Y), C03R(H5AA,HA), C042(H04G,H04H), C043(H04I,H04J), C046(H04K,
 H04M), C047(H04A,H04B), C04C(H04C,H04D), C04D(H04P,H04R), C04P(H04V,H04W),
 C04S(H04E,H04F), C04U(H04X,H04Y), C04V(H04Z,HB), C27(H27A,H27B), C29(H29A,
 H29B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C2AA(H2AB,H2AC),
 C38(H38A,H38B), C42(H42A,H42B), C43(H43A,H43B), C51(H51A,H51B), C53(H53A,H53B),
  C3AA(H3AB,H3AC), C67(H67A,H67B), C79(H79A,H79B), C92(H92A,H92B), C108(H10A,
 H10B), C1(H1A,H1B), C6AA(H6AA,H6AB), C41(H41A,H41B), C7AA(H7AA,H7AB),
 C188(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C01T(H01T), C01W(H01W), C01Z(H01Z), C028(H028), C02H(H02Z), C02J(H02),
 C02M(H02M), C02T(H02T), C02U(H0BA), C02W(H02W), C039(H039), C03D(H1BA),
 C03E(H03G), C03H(H03U), C03J(H03N), C03K(H03V), C03M(H03Z), C03P(H03),
 C03T(H8AA), C03U(H2BA), C03V(H3BA), C03W(H9AA), C03X(H03X), C04H(H04S),
 C04I(H04T), C04J(H04U), C04L(H04L), C04M(H04), C04N(H04N), C04O(H04O),
 C04Q(H04Q), C88(H88), C86(H86), C104(H104), C053(H053), C052(H052), C36(H36),
 C61(H61), C62(H62), C65(H65), C66(H66), C71(H71), C72(H72), C74(H74), C83(H83),
  C90(H90), C91(H91), C99(H99), C32(H32), C46(H46), C54(H54), C0AA(H0AA),
 C69(H69), C70(H70), C1AA(H1AA), C4AA(H4AB), C5AA(H5AB), C75(H75), C77(H77),
 C80(H80), C84(H84), C94(H94), C103(H103), C111(H111)
4.d Fitted hexagon refined as free rotating group:
 C37(C04Q,C88,C86,C104,C053)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.000000 0.500000 1.000000 0.01596(19) Uani 1 2 d S T P . .
Au02 Au -0.500000 1.500000 0.500000 0.01701(19) Uani 1 2 d S T P . .
Au03 Au 0.13777(4) 0.49279(3) 0.93726(3) 0.01754(15) Uani 1 1 d . . . . .
Au04 Au -0.09839(4) 0.40211(3) 1.01081(3) 0.01731(15) Uani 1 1 d . . . . .
Au05 Au 0.04199(4) 0.40523(3) 0.94633(3) 0.01619(15) Uani 1 1 d . . . . .
Au06 Au -0.45439(4) 1.36738(3) 0.49771(3) 0.01872(15) Uani 1 1 d . . . . .
Au07 Au -0.08993(4) 0.52318(3) 0.88877(3) 0.01835(15) Uani 1 1 d . . . . .
Au08 Au -0.47239(4) 1.39444(3) 0.59527(3) 0.01942(15) Uani 1 1 d . . . . .
Au09 Au 0.01477(4) 0.63320(3) 0.89955(3) 0.01873(15) Uani 1 1 d . . . . .
Au0A Au -0.33651(4) 1.45253(3) 0.55801(3) 0.01979(15) Uani 1 1 d . . . . .
Au0B Au 0.12477(4) 0.39169(3) 1.03605(3) 0.01819(15) Uani 1 1 d . . . . .
Au0C Au -0.60355(4) 1.41599(3) 0.53789(3) 0.01926(15) Uani 1 1 d . . . . .
Au0D Au -0.66232(4) 1.55478(3) 0.54150(3) 0.01898(15) Uani 1 1 d . . . . .
Au0E Au 0.02015(4) 0.28361(3) 1.03888(3) 0.02071(16) Uani 1 1 d . . . . .
Au0F Au -0.29789(4) 1.32744(3) 0.54646(3) 0.02144(16) Uani 1 1 d . . . . .
Au0G Au -0.50838(4) 1.52791(3) 0.61606(3) 0.02009(15) Uani 1 1 d . . . . .
Au0H Au 0.19818(4) 0.62969(3) 0.88817(3) 0.02297(16) Uani 1 1 d . . . . .
Au0I Au -0.29866(4) 1.32904(4) 0.66340(3) 0.02340(16) Uani 1 1 d . . . . .
Au0J Au -0.79382(4) 1.49502(4) 0.53417(3) 0.02586(17) Uani 1 1 d . . . . .
Au0K Au -0.12269(4) 0.75834(3) 0.86075(3) 0.02618(17) Uani 1 1 d . . . . .
Au0L Au -0.15860(4) 1.36662(4) 0.56469(3) 0.02692(17) Uani 1 1 d . . . . .
Au0M Au 0.06721(4) 0.77088(4) 0.85719(3) 0.02928(18) Uani 1 1 d . . . . .
S00N S -0.3784(2) 1.5355(2) 0.60453(16) 0.0221(8) Uani 1 1 d . . . . .
S00O S 0.0020(2) 0.5799(2) 0.83484(17) 0.0217(8) Uani 1 1 d . . . . .
S00P S -0.1891(2) 0.4765(2) 0.94161(16) 0.0205(8) Uani 1 1 d . . . . .
S00Q S -0.6409(2) 1.5286(2) 0.63552(16) 0.0228(8) Uani 1 1 d . . . . .
S00R S -0.7239(2) 1.3843(2) 0.54303(17) 0.0259(9) Uani 1 1 d . . . . .
S00S S -0.2194(2) 0.7066(2) 0.91158(17) 0.0235(8) Uani 1 1 d . . . . .
S00T S 0.2289(2) 0.5304(2) 0.86597(16) 0.0220(8) Uani 1 1 d . . . . .
S00U S -0.1698(3) 1.3386(2) 0.65808(18) 0.0281(9) Uani 1 1 d . . . . .
S00V S -0.4262(2) 1.3141(2) 0.68104(16) 0.0224(8) Uani 1 1 d . . . . .
S00W S -0.8771(3) 1.6017(2) 0.52711(18) 0.0289(9) Uani 1 1 d . . . . .
S00X S 0.1815(3) 0.7314(2) 0.90661(19) 0.0294(9) Uani 1 1 d . . . . .
P00Y P 0.0945(2) 0.3457(2) 0.88743(17) 0.0203(8) Uani 1 1 d . . . . .
P00Z P -0.4465(3) 1.2627(2) 0.48887(18) 0.0241(9) Uani 1 1 d . . . . .
P010 P 0.0563(3) 0.1974(2) 0.99897(19) 0.0273(10) Uani 1 1 d . . . . .
P011 P -0.2530(3) 1.2143(2) 0.55072(18) 0.0251(9) Uani 1 1 d . . . . .
S012 S -0.0398(3) 0.8200(3) 0.8017(2) 0.0480(14) Uani 1 1 d . . . . .
C01A C -0.2614(11) 0.6795(10) 0.8647(8) 0.029(2) Uani 1 1 d . U . . .
H01A H -0.218940 0.643913 0.854336 0.035 Uiso 1 1 calc R . . . .
C01C C 0.3348(11) 0.4748(10) 0.9534(8) 0.033(2) Uani 1 1 d . U . . .
H01B H 0.316199 0.519196 0.960365 0.039 Uiso 1 1 calc R . . . .
H01C H 0.300234 0.444179 0.974620 0.039 Uiso 1 1 calc R . . . .
C01E C -0.0509(9) 0.6470(8) 0.7754(6) 0.020(3) Uani 1 1 d . U . . .
H01E H -0.091922 0.680489 0.788937 0.024 Uiso 1 1 calc R . . . .
C01H C 0.1589(13) 0.1449(10) 1.0036(9) 0.040(5) Uani 1 1 d . U . . .
C01K C -0.2074(11) 1.4837(10) 0.7186(8) 0.031(4) Uani 1 1 d . U . . .
H01K H -0.155533 1.495929 0.711711 0.038 Uiso 1 1 calc R . . . .
H01L H -0.197696 1.432806 0.734511 0.038 Uiso 1 1 calc R . . . .
C01L C -0.3847(10) 1.5323(9) 0.7129(7) 0.025(4) Uani 1 1 d . U . . .
H01M H -0.393488 1.583198 0.697515 0.030 Uiso 1 1 calc R . . . .
H01N H -0.436755 1.520621 0.718730 0.030 Uiso 1 1 calc R . . . .
C01N C -0.3317(9) 1.4983(8) 0.6733(7) 0.021(3) Uani 1 1 d . U . . .
H01O H -0.327948 1.447499 0.687844 0.025 Uiso 1 1 calc R . . . .
C01O C 0.5353(10) -0.0259(9) 1.1427(8) 0.027(4) Uani 1 1 d . U . . .
C01Q C 0.3296(11) 0.4875(10) 0.8916(8) 0.031(2) Uani 1 1 d . U . . .
H01Q H 0.346213 0.441939 0.885603 0.037 Uiso 1 1 calc R . . . .
C01R C -0.7172(10) 1.3616(9) 0.6564(7) 0.022(3) Uani 1 1 d . U . . .
H01P H -0.749118 1.409599 0.649538 0.026 Uiso 1 1 calc R . . . .
H01R H -0.660510 1.362237 0.651327 0.026 Uiso 1 1 calc R . . . .
C01T C 0.3099(13) 0.2593(11) 0.9580(9) 0.042(3) Uani 1 1 d . U . . .
H01T H 0.333469 0.258275 0.989418 0.050 Uiso 1 1 calc R . . . .
C01U C -0.3275(11) 0.6458(10) 0.8937(8) 0.031(2) Uani 1 1 d . U . . .
H01D H -0.370327 0.680066 0.904321 0.038 Uiso 1 1 calc R . . . .
H01F H -0.306917 0.607604 0.927480 0.038 Uiso 1 1 calc R . . . .
C01V C -0.2842(11) 0.3897(10) 0.9547(8) 0.032(4) Uani 1 1 d . U . . .
H01G H -0.257820 0.358596 0.989453 0.039 Uiso 1 1 calc R . . . .
H01H H -0.326093 0.426577 0.962943 0.039 Uiso 1 1 calc R . . . .
C01W C 0.5216(11) -0.0257(9) 1.0911(8) 0.030(4) Uani 1 1 d . U . . .
H01W H 0.534191 0.009518 1.059619 0.035 Uiso 1 1 calc R . . . .
C01X C 0.1959(12) 0.2989(11) 0.9023(9) 0.038(3) Uani 1 1 d . U . . .
C01Y C 0.3859(11) 0.5324(11) 0.8585(8) 0.032(2) Uani 1 1 d . U . . .
H01I H 0.384518 0.537982 0.819263 0.039 Uiso 1 1 calc R . . . .
H01J H 0.368138 0.578768 0.862115 0.039 Uiso 1 1 calc R . . . .
C01Z C -0.2862(12) 1.1586(12) 0.6607(9) 0.043(5) Uani 1 1 d . U . . .
H01Z H -0.275297 1.199057 0.662484 0.052 Uiso 1 1 calc R . . . .
C020 C 0.2501(12) 0.7824(10) 0.8029(9) 0.038(5) Uani 1 1 d . U . . .
H02A H 0.198477 0.814486 0.789577 0.045 Uiso 1 1 calc R . . . .
H02B H 0.250808 0.737257 0.799907 0.045 Uiso 1 1 calc R . . . .
C023 C 0.0057(11) 0.6856(10) 0.7381(8) 0.029(4) Uani 1 1 d . U . . .
H02C H 0.050503 0.652766 0.727334 0.035 Uiso 1 1 calc R . . . .
H02D H 0.027417 0.709266 0.757515 0.035 Uiso 1 1 calc R . . . .
C024 C -0.5812(11) 1.3782(10) 0.7943(8) 0.029(4) Uani 1 1 d . U . . .
H02N H -0.576747 1.426499 0.783840 0.035 Uiso 1 1 calc R . . . .
H02O H -0.637771 1.378004 0.802294 0.035 Uiso 1 1 calc R . . . .
C025 C -0.6816(10) 1.6109(9) 0.6471(7) 0.026(4) Uani 1 1 d . U . . .
H025 H -0.655908 1.646195 0.620253 0.032 Uiso 1 1 calc R . . . .
C026 C -0.2585(11) 1.5176(10) 0.7591(7) 0.029(4) Uani 1 1 d . U . . .
H02P H -0.232040 1.498668 0.794865 0.034 Uiso 1 1 calc R . . . .
H02Q H -0.263247 1.568012 0.744682 0.034 Uiso 1 1 calc R . . . .
C028 C 0.5187(11) -0.0812(9) 1.1873(8) 0.029(4) Uani 1 1 d . U . . .
H028 H 0.532249 -0.085971 1.222966 0.035 Uiso 1 1 calc R . . . .
C029 C -0.2235(11) 0.4219(9) 0.9147(7) 0.027(4) Uani 1 1 d . U . . .
H029 H -0.253828 0.453800 0.881209 0.033 Uiso 1 1 calc R . . . .
C02A C 0.6731(13) -0.0049(11) 1.1643(9) 0.038(5) Uani 1 1 d . U . . .
C02C C -0.5520(8) 1.3514(9) 0.7459(7) 0.020(3) Uani 1 1 d . U . . .
H02R H -0.583528 1.381068 0.713030 0.024 Uiso 1 1 calc R . . . .
H02S H -0.557674 1.303629 0.755351 0.024 Uiso 1 1 calc R . . . .
C02D C 0.5653(11) 0.0996(9) 1.0962(8) 0.029(4) Uani 1 1 d . U . . .
C02E C -0.1088(12) 1.2504(11) 0.6879(9) 0.039(5) Uani 1 1 d . U . . .
H02U H -0.135915 1.217187 0.682951 0.046 Uiso 1 1 calc R . . . .
C02F C -0.2922(11) 0.7386(10) 0.8116(8) 0.031(2) Uani 1 1 d . U . . .
H02E H -0.332801 0.775538 0.820757 0.037 Uiso 1 1 calc R . . . .
H02F H -0.247884 0.758538 0.791748 0.037 Uiso 1 1 calc R . . . .
C02G C -0.4149(10) 1.3126(10) 0.7846(7) 0.026(4) Uani 1 1 d . U . . .
H02V H -0.359428 1.316592 0.776658 0.032 Uiso 1 1 calc R . . . .
H02X H -0.414840 1.263340 0.794508 0.032 Uiso 1 1 calc R . . . .
C02H C -0.2837(10) 1.1974(9) 0.4922(8) 0.028(4) Uani 1 1 d . U . . .
H02Z H -0.241815 1.171089 0.476255 0.034 Uiso 1 1 calc R . . . .
C02I C -0.1625(12) 0.3693(11) 0.8963(9) 0.037(4) Uani 1 1 d . U . . .
H02G H -0.129852 0.393796 0.866397 0.044 Uiso 1 1 calc R . . . .
H02H H -0.126918 0.339660 0.927199 0.044 Uiso 1 1 calc R . . . .
C02J C -0.1099(13) 1.2152(12) 0.4923(10) 0.044(3) Uani 1 1 d . U . . .
H02 H -0.141945 1.246436 0.462338 0.052 Uiso 1 1 calc R . . . .
C02K C -0.0939(11) 0.6146(10) 0.7464(7) 0.029(4) Uani 1 1 d . U . . .
H02I H -0.133812 0.593658 0.771767 0.034 Uiso 1 1 calc R . . . .
H02J H -0.055157 0.577587 0.736067 0.034 Uiso 1 1 calc R . . . .
C02L C -0.3405(11) 1.5040(11) 0.7670(8) 0.034(4) Uani 1 1 d . U . . .
H2AA H -0.371652 1.525788 0.793028 0.041 Uiso 1 1 calc R . . . .
H H -0.335696 1.453598 0.783080 0.041 Uiso 1 1 calc R . . . .
C02M C 0.0478(10) 0.2818(9) 0.8847(8) 0.026(3) Uani 1 1 d . U . . .
H02M H 0.032704 0.286942 0.849319 0.031 Uiso 1 1 calc R . . . .
C02N C -0.4734(10) 1.2001(9) 0.5521(7) 0.025(4) Uani 1 1 d . U . . .
C02Q C -0.7394(11) 1.3326(10) 0.6172(7) 0.031(4) Uani 1 1 d . U . . .
H3AA H -0.797016 1.333053 0.623086 0.037 Uiso 1 1 calc R . . . .
C02R C -0.1360(12) 0.6708(12) 0.6938(9) 0.040(5) Uani 1 1 d . U . . .
H02K H -0.159808 0.648983 0.673877 0.047 Uiso 1 1 calc R . . . .
H02L H -0.178756 0.705439 0.704094 0.047 Uiso 1 1 calc R . . . .
C02S C -0.9782(11) 1.5916(11) 0.5229(8) 0.035(2) Uani 1 1 d . U . . .
H4AA H -0.978568 1.571304 0.493737 0.042 Uiso 1 1 calc R . . . .
C02T C 0.3507(13) 0.2228(11) 0.9260(9) 0.040(3) Uani 1 1 d . U . . .
H02T H 0.404069 0.197585 0.934038 0.048 Uiso 1 1 calc R . . . .
C02U C 0.5017(13) 0.1555(12) 1.0900(10) 0.045(5) Uani 1 1 d . U . . .
H0BA H 0.465232 0.156072 1.119801 0.054 Uiso 1 1 calc R . . . .
C02W C 0.0309(11) 0.2268(9) 0.9261(7) 0.027(3) Uani 1 1 d . U . . .
H02W H 0.002699 0.200430 0.916311 0.032 Uiso 1 1 calc R . . . .
C02Y C 0.2586(10) 0.7736(9) 0.8622(7) 0.026(4) Uani 1 1 d . U . . .
H02Y H 0.249405 0.820640 0.864941 0.031 Uiso 1 1 calc R . . . .
C030 C -0.7704(11) 1.6355(10) 0.6387(9) 0.036(4) Uani 1 1 d . U . . .
H03O H -0.781182 1.644712 0.599931 0.043 Uiso 1 1 calc R . . . .
H03P H -0.795858 1.598313 0.661630 0.043 Uiso 1 1 calc R . . . .
C031 C -0.4622(9) 1.3532(8) 0.7346(6) 0.018(3) Uani 1 1 d . U . . .
H031 H -0.457339 1.402050 0.721442 0.022 Uiso 1 1 calc R . . . .
C032 C 0.3375(12) 0.7328(11) 0.8858(10) 0.043(5) Uani 1 1 d . U . . .
H03A H 0.346089 0.684323 0.887426 0.051 Uiso 1 1 calc R . . . .
H03B H 0.339624 0.732934 0.923504 0.051 Uiso 1 1 calc R . . . .
C035 C -0.5163(10) 1.2683(9) 0.4383(7) 0.023(4) Uani 1 1 d . U . . .
C037 C -0.6942(12) 1.2601(10) 0.6254(8) 0.034(4) Uani 1 1 d . U . . .
H03Q H -0.636848 1.258185 0.619526 0.041 Uiso 1 1 calc R . . . .
H03R H -0.710749 1.243685 0.598256 0.041 Uiso 1 1 calc R . . . .
C038 C -0.3611(12) 0.6175(10) 0.8573(8) 0.034(2) Uani 1 1 d . U . . .
H03C H -0.404596 0.596248 0.876953 0.041 Uiso 1 1 calc R . . . .
H03D H -0.319227 0.581595 0.847744 0.041 Uiso 1 1 calc R . . . .
C039 C 0.0381(11) 0.4149(9) 0.7791(8) 0.029(2) Uani 1 1 d . U . . .
H039 H -0.009410 0.400163 0.791452 0.035 Uiso 1 1 calc R . . . .
C03A C 0.3169(11) 0.8106(10) 0.7670(8) 0.030(4) Uani 1 1 d . U . . .
H03E H 0.310724 0.858959 0.764939 0.036 Uiso 1 1 calc R . . . .
H03F H 0.313109 0.810539 0.729471 0.036 Uiso 1 1 calc R . . . .
C03B C -0.4470(11) 1.3367(11) 0.8331(8) 0.033(4) Uani 1 1 d . U . . .
H03S H -0.441090 1.384111 0.825375 0.040 Uiso 1 1 calc R . . . .
H03T H -0.416244 1.305907 0.866153 0.040 Uiso 1 1 calc R . . . .
C03D C 0.4904(11) -0.0751(10) 1.0845(8) 0.032(4) Uani 1 1 d . U . . .
H1BA H 0.481334 -0.072542 1.048488 0.038 Uiso 1 1 calc R . . . .
C03E C 0.2376(13) 0.2960(11) 0.9448(9) 0.041(3) Uani 1 1 d . U . . .
H03G H 0.211689 0.323014 0.966800 0.050 Uiso 1 1 calc R . . . .
C03F C -0.2566(13) 0.2925(11) 0.9184(10) 0.045(5) Uani 1 1 d . U . . .
H03H H -0.281814 0.266875 0.902877 0.054 Uiso 1 1 calc R . . . .
H03I H -0.229378 0.259639 0.952201 0.054 Uiso 1 1 calc R . . . .
C03G C -0.3270(11) 0.7128(11) 0.7760(8) 0.034(2) Uani 1 1 d . U . . .
H03J H -0.284701 0.679434 0.763897 0.041 Uiso 1 1 calc R . . . .
H03K H -0.348400 0.751977 0.742967 0.041 Uiso 1 1 calc R . . . .
C03H C -0.3504(12) 1.2144(10) 0.4690(8) 0.035(4) Uani 1 1 d . U . . .
H03U H -0.350596 1.200623 0.438088 0.041 Uiso 1 1 calc R . . . .
C03I C -0.0374(12) 0.7382(11) 0.6875(8) 0.040(5) Uani 1 1 d . U . . .
H03L H -0.079388 0.772834 0.698440 0.048 Uiso 1 1 calc R . . . .
H03M H 0.000492 0.762676 0.662715 0.048 Uiso 1 1 calc R . . . .
C03J C 0.3150(12) 0.2224(11) 0.8821(9) 0.039(3) Uani 1 1 d . U . . .
H03N H 0.342138 0.193958 0.861490 0.047 Uiso 1 1 calc R . . . .
C03K C -0.4912(12) 1.1401(10) 0.5504(8) 0.035(4) Uani 1 1 d . U . . .
H03V H -0.490194 1.131723 0.516922 0.042 Uiso 1 1 calc R . . . .
C03L C -0.6883(12) 1.2448(10) 0.7248(8) 0.033(4) Uani 1 1 d . U . . .
H03W H -0.699863 1.216664 0.762658 0.040 Uiso 1 1 calc R . . . .
H03Y H -0.630810 1.242734 0.721829 0.040 Uiso 1 1 calc R . . . .
C03M C -0.4742(12) 1.2085(10) 0.6021(9) 0.036(4) Uani 1 1 d . U . . .
H03Z H -0.460838 1.248152 0.603624 0.043 Uiso 1 1 calc R . . . .
C03P C -0.5921(12) 1.2764(10) 0.4524(8) 0.035(4) Uani 1 1 d . U . . .
H03 H -0.608542 1.278730 0.487748 0.042 Uiso 1 1 calc R . . . .
C03R C -0.7855(12) 1.6909(11) 0.7110(8) 0.036(4) Uani 1 1 d . U . . .
H5AA H -0.806693 1.735525 0.717368 0.043 Uiso 1 1 calc R . . . .
HA H -0.811567 1.656589 0.737845 0.043 Uiso 1 1 calc R . . . .
C03T C -0.6489(13) 1.2817(11) 0.4164(9) 0.038(5) Uani 1 1 d . U . . .
H8AA H -0.703572 1.289514 0.426417 0.045 Uiso 1 1 calc R . . . .
C03U C 0.7910(13) -0.1045(13) 1.1848(10) 0.049(5) Uani 1 1 d . U . . .
H2BA H 0.813085 -0.152196 1.190580 0.058 Uiso 1 1 calc R . . . .
C03V C 0.4832(12) -0.1290(11) 1.1812(9) 0.039(5) Uani 1 1 d . U . . .
H3BA H 0.466521 -0.162258 1.212438 0.047 Uiso 1 1 calc R . . . .
C03W C -0.4894(12) 1.2628(10) 0.3875(8) 0.033(4) Uani 1 1 d . U . . .
H9AA H -0.434553 1.256168 0.378028 0.039 Uiso 1 1 calc R . . . .
C03X C 0.2403(12) 0.2627(11) 0.8678(9) 0.038(2) Uani 1 1 d . U . . .
H03X H 0.218134 0.266458 0.834929 0.045 Uiso 1 1 calc R . . . .
C042 C -0.7328(11) 1.3166(10) 0.7146(7) 0.030(4) Uani 1 1 d . U . . .
H04G H -0.716898 1.334476 0.741031 0.035 Uiso 1 1 calc R . . . .
H04H H -0.790206 1.318707 0.720167 0.035 Uiso 1 1 calc R . . . .
C043 C -0.9997(12) 1.5432(11) 0.5777(8) 0.036(3) Uani 1 1 d . U . . .
H04I H -0.996376 1.561633 0.607056 0.043 Uiso 1 1 calc R . . . .
H04J H -0.962142 1.497269 0.585809 0.043 Uiso 1 1 calc R . . . .
C046 C -0.6623(11) 1.6041(10) 0.7047(8) 0.032(4) Uani 1 1 d . U . . .
H04K H -0.680992 1.564707 0.731300 0.039 Uiso 1 1 calc R . . . .
H04M H -0.604026 1.593306 0.707708 0.039 Uiso 1 1 calc R . . . .
C047 C 0.4016(11) 0.7643(11) 0.8503(8) 0.034(4) Uani 1 1 d . U . . .
H04A H 0.454118 0.736874 0.865735 0.041 Uiso 1 1 calc R . . . .
H04B H 0.394330 0.811807 0.850631 0.041 Uiso 1 1 calc R . . . .
C04A C 0.0994(10) 0.3987(9) 0.8148(7) 0.025(2) Uani 1 1 d . U . . .
C04C C -0.3208(13) 0.3499(12) 0.9321(10) 0.046(5) Uani 1 1 d . U . . .
H04C H -0.349914 0.381430 0.898620 0.055 Uiso 1 1 calc R . . . .
H04D H -0.359125 0.329111 0.959211 0.055 Uiso 1 1 calc R . . . .
C04D C -0.0253(12) 1.2433(12) 0.6574(10) 0.044(5) Uani 1 1 d . U . . .
H04P H 0.003826 1.194070 0.668758 0.053 Uiso 1 1 calc R . . . .
H04R H -0.033012 1.259820 0.617426 0.053 Uiso 1 1 calc R . . . .
C04G C 0.5354(13) 0.0499(11) 1.2064(9) 0.042(3) Uani 1 1 d . U . . .
C04H C -0.5098(14) 1.0944(11) 0.5991(9) 0.044(5) Uani 1 1 d . U . . .
H04S H -0.524453 1.055059 0.598085 0.053 Uiso 1 1 calc R . . . .
C04I C -0.5089(14) 1.1019(12) 0.6497(10) 0.046(5) Uani 1 1 d . U . . .
H04T H -0.518307 1.067531 0.682959 0.056 Uiso 1 1 calc R . . . .
C04J C -0.6244(15) 1.2753(12) 0.3666(11) 0.050(6) Uani 1 1 d . U . . .
H04U H -0.662229 1.276313 0.342693 0.060 Uiso 1 1 calc R . . . .
C04L C 0.0498(11) 0.4553(10) 0.7220(8) 0.031(2) Uani 1 1 d . U . . .
H04L H 0.012340 0.462382 0.695556 0.037 Uiso 1 1 calc R . . . .
C04M C 0.4721(11) -0.1276(10) 1.1281(8) 0.033(4) Uani 1 1 d . U . . .
H04 H 0.452460 -0.162257 1.122794 0.040 Uiso 1 1 calc R . . . .
C04N C 0.1640(10) 0.4299(9) 0.7976(8) 0.027(2) Uani 1 1 d . U . . .
H04N H 0.202469 0.423875 0.822959 0.032 Uiso 1 1 calc R . . . .
C04O C 0.2051(14) 0.1372(11) 1.0456(9) 0.045(5) Uani 1 1 d . U . . .
H04O H 0.182689 0.159506 1.071441 0.054 Uiso 1 1 calc R . . . .
C04P C -1.1180(12) 1.6533(11) 0.5030(8) 0.036(3) Uani 1 1 d . U . . .
H04V H -1.116984 1.633076 0.474019 0.043 Uiso 1 1 calc R . . . .
H04W H -1.157161 1.698522 0.493168 0.043 Uiso 1 1 calc R . . . .
C37 C -0.0053(8) 0.1357(7) 1.0254(6) 0.038(5) Uani 1 1 d . U . . .
C04Q C -0.0869(8) 0.1626(6) 1.0225(7) 0.047(5) Uani 1 1 d G U . . .
H04Q H -0.108086 0.211174 1.009442 0.057 Uiso 1 1 calc R . . . .
C88 C -0.1375(7) 0.1184(9) 1.0387(8) 0.068(7) Uani 1 1 d G U . . .
H88 H -0.193255 0.136738 1.036731 0.081 Uiso 1 1 calc R . . . .
C86 C -0.1065(10) 0.0473(8) 1.0578(9) 0.080(9) Uani 1 1 d G U . . .
H86 H -0.141034 0.017082 1.068885 0.096 Uiso 1 1 calc R . . . .
C104 C -0.0248(11) 0.0204(6) 1.0607(8) 0.071(8) Uani 1 1 d G U . . .
H104 H -0.003645 -0.028138 1.073750 0.086 Uiso 1 1 calc R . . . .
C053 C 0.0257(7) 0.0647(7) 1.0445(7) 0.056(6) Uani 1 1 d G U . . .
H053 H 0.081525 0.046297 1.046460 0.067 Uiso 1 1 calc R . . . .
C04S C -0.3929(11) 0.6779(11) 0.8044(8) 0.035(2) Uani 1 1 d . U . . .
H04E H -0.412523 0.659967 0.779462 0.042 Uiso 1 1 calc R . . . .
H04F H -0.437725 0.711849 0.813812 0.042 Uiso 1 1 calc R . . . .
C04U C -1.1405(12) 1.6052(11) 0.5581(8) 0.038(3) Uani 1 1 d . U . . .
H04X H -1.141646 1.626670 0.586254 0.045 Uiso 1 1 calc R . . . .
H04Y H -1.194626 1.600388 0.555880 0.045 Uiso 1 1 calc R . . . .
C04V C -0.5350(12) 1.3357(11) 0.8436(8) 0.035(4) Uani 1 1 d . U . . .
H04Z H -0.540226 1.287587 0.854558 0.042 Uiso 1 1 calc R . . . .
HB H -0.556183 1.353459 0.873960 0.042 Uiso 1 1 calc R . . . .
C04Z C -0.1443(13) 1.1865(12) 0.5437(10) 0.043(3) Uani 1 1 d . U . . .
C052 C -0.5446(15) 1.2673(13) 0.3502(10) 0.051(6) Uani 1 1 d . U . . .
H052 H -0.528083 1.264939 0.314840 0.061 Uiso 1 1 calc R . . . .
C36 C 0.5456(11) 0.2160(10) 0.9981(8) 0.034(4) Uani 1 1 d . U . . .
H36 H 0.538417 0.254671 0.965193 0.041 Uiso 1 1 calc R . . . .
C61 C 0.4890(12) 0.2120(10) 1.0408(9) 0.037(4) Uani 1 1 d . U . . .
H61 H 0.441674 0.247632 1.036497 0.045 Uiso 1 1 calc R . . . .
C62 C 0.7115(13) -0.0750(10) 1.1729(8) 0.038(5) Uani 1 1 d . U . . .
H62 H 0.680362 -0.104109 1.170304 0.046 Uiso 1 1 calc R . . . .
C65 C 0.8049(16) 0.0066(14) 1.1782(11) 0.057(6) Uani 1 1 d . U . . .
H65 H 0.836622 0.035846 1.179515 0.069 Uiso 1 1 calc R . . . .
C66 C 0.4532(13) 0.0674(11) 1.2118(9) 0.043(3) Uani 1 1 d . U . . .
H66 H 0.422430 0.066041 1.184606 0.051 Uiso 1 1 calc R . . . .
B70 B 0.5777(16) 0.0305(11) 1.1522(9) 0.036(5) Uani 1 1 d . . . . .
C71 C 0.7243(13) 0.0340(12) 1.1662(10) 0.045(5) Uani 1 1 d . U . . .
H71 H 0.703341 0.082151 1.158873 0.053 Uiso 1 1 calc R . . . .
C72 C 0.4130(14) 0.0873(12) 1.2567(10) 0.046(3) Uani 1 1 d . U . . .
H72 H 0.356877 0.096604 1.260501 0.055 Uiso 1 1 calc R . . . .
C74 C 0.6131(14) 0.1610(13) 1.0055(10) 0.050(6) Uani 1 1 d . U . . .
H74 H 0.653003 0.162332 0.977606 0.059 Uiso 1 1 calc R . . . .
C83 C 0.8380(15) -0.0620(13) 1.1880(11) 0.055(6) Uani 1 1 d . U . . .
H83 H 0.892426 -0.080867 1.196849 0.066 Uiso 1 1 calc R . . . .
C90 C 0.5361(14) 0.0757(12) 1.2904(10) 0.047(3) Uani 1 1 d . U . . .
H90 H 0.565992 0.078999 1.317202 0.056 Uiso 1 1 calc R . . . .
C91 C 0.6218(14) 0.1055(11) 1.0528(10) 0.045(5) Uani 1 1 d . U . . .
H91 H 0.668195 0.068958 1.056635 0.054 Uiso 1 1 calc R . . . .
C99 C 0.4588(14) 0.0926(12) 1.2941(10) 0.048(3) Uani 1 1 d . U . . .
H99 H 0.433750 0.108793 1.322857 0.058 Uiso 1 1 calc R . . . .
C27 C 0.4768(11) 0.4861(11) 0.9390(8) 0.034(2) Uani 1 1 d . U . . .
H27A H 0.462490 0.530697 0.945810 0.040 Uiso 1 1 calc R . . . .
H27B H 0.531954 0.462433 0.950957 0.040 Uiso 1 1 calc R . . . .
C29 C -0.8062(12) 1.6994(10) 0.6528(8) 0.033(4) Uani 1 1 d . U . . .
H29A H -0.864572 1.710597 0.649897 0.040 Uiso 1 1 calc R . . . .
H29B H -0.786942 1.738396 0.626229 0.040 Uiso 1 1 calc R . . . .
C32 C 0.1701(11) 0.4693(9) 0.7433(8) 0.028(2) Uani 1 1 d . U . . .
H32 H 0.215060 0.487975 0.730723 0.034 Uiso 1 1 calc R . . . .
C33 C 0.3997(11) 0.7666(10) 0.7902(8) 0.031(4) Uani 1 1 d . U . . .
H33A H 0.408623 0.719275 0.789142 0.037 Uiso 1 1 calc R . . . .
H33B H 0.441859 0.787608 0.767984 0.037 Uiso 1 1 calc R . . . .
C34 C -0.1956(14) 0.3240(12) 0.8766(10) 0.045(5) Uani 1 1 d . U . . .
H34A H -0.151936 0.286435 0.871029 0.054 Uiso 1 1 calc R . . . .
H34B H -0.221416 0.351506 0.841039 0.054 Uiso 1 1 calc R . . . .
C35 C -1.0364(11) 1.6621(10) 0.5086(8) 0.035(2) Uani 1 1 d . U . . .
H35A H -1.037617 1.681999 0.537839 0.041 Uiso 1 1 calc R . . . .
H35B H -1.019877 1.693851 0.473853 0.041 Uiso 1 1 calc R . . . .
C2AA C -1.0866(12) 1.5363(11) 0.5755(9) 0.037(3) Uani 1 1 d . U . . .
H2AB H -1.088371 1.512391 0.549466 0.045 Uiso 1 1 calc R . . . .
H2AC H -1.103227 1.508609 0.612155 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4206(11) 0.4413(11) 0.9718(8) 0.034(2) Uani 1 1 d . U . . .
H38A H 0.437674 0.395508 0.967068 0.040 Uiso 1 1 calc R . . . .
H38B H 0.423572 0.434146 1.011229 0.040 Uiso 1 1 calc R . . . .
C42 C -0.6991(13) 1.6683(12) 0.7203(10) 0.047(5) Uani 1 1 d . U . . .
H42A H -0.689161 1.658177 0.759310 0.056 Uiso 1 1 calc R . . . .
H42B H -0.673842 1.705969 0.698097 0.056 Uiso 1 1 calc R . . . .
C43 C 0.4710(11) 0.4988(11) 0.8791(8) 0.034(2) Uani 1 1 d . U . . .
H43A H 0.490029 0.454303 0.872245 0.041 Uiso 1 1 calc R . . . .
H43B H 0.505895 0.529172 0.858094 0.041 Uiso 1 1 calc R . . . .
C46 C -0.3128(13) 1.0399(12) 0.6570(10) 0.045(5) Uani 1 1 d . U . . .
H46 H -0.321411 0.998330 0.655707 0.055 Uiso 1 1 calc R . . . .
C51 C -0.0740(13) 0.7056(12) 0.6573(9) 0.044(5) Uani 1 1 d . U . . .
H51A H -0.032265 0.670938 0.646226 0.053 Uiso 1 1 calc R . . . .
H51B H -0.099258 0.741359 0.623792 0.053 Uiso 1 1 calc R . . . .
C53 C -0.0979(13) 1.2334(12) 0.7485(9) 0.045(5) Uani 1 1 d . U . . .
H53A H -0.150702 1.243129 0.766187 0.054 Uiso 1 1 calc R . . . .
H53B H -0.073582 1.183393 0.764821 0.054 Uiso 1 1 calc R . . . .
C54 C 0.1111(11) 0.4818(10) 0.7069(8) 0.030(2) Uani 1 1 d . U . . .
H54 H 0.115677 0.510511 0.669977 0.036 Uiso 1 1 calc R . . . .
C58 C -0.2799(12) 1.1494(10) 0.6131(8) 0.035(4) Uani 1 1 d . U . . .
C3AA C -0.7089(14) 1.2126(12) 0.6836(10) 0.046(5) Uani 1 1 d . U . . .
H3AB H -0.674769 1.165457 0.690115 0.055 Uiso 1 1 calc R . . . .
H3AC H -0.764952 1.209944 0.688553 0.055 Uiso 1 1 calc R . . . .
C0AA C 0.3134(15) 0.0633(14) 1.0175(11) 0.057(6) Uani 1 1 d . U . . .
H0AA H 0.365001 0.033342 1.022760 0.068 Uiso 1 1 calc R . . . .
C67 C -0.0474(14) 1.2727(14) 0.7614(11) 0.054(6) Uani 1 1 d . U . . .
H67A H -0.074344 1.322494 0.749225 0.065 Uiso 1 1 calc R . . . .
H67B H -0.040690 1.256823 0.801513 0.065 Uiso 1 1 calc R . . . .
C69 C -0.3213(17) 1.0533(15) 0.7067(12) 0.064(7) Uani 1 1 d . U . . .
H69 H -0.336483 1.021144 0.739357 0.077 Uiso 1 1 calc R . . . .
C70 C 0.1866(14) 0.1124(12) 0.9680(10) 0.048(5) Uani 1 1 d . U . . .
H70 H 0.154136 0.115585 0.939892 0.057 Uiso 1 1 calc R . . . .
C1AA C 0.2822(18) 0.0988(17) 1.0520(14) 0.074(8) Uani 1 1 d . U . . .
H1AA H 0.313193 0.097170 1.080342 0.088 Uiso 1 1 calc R . . . .
C4AA C -0.3076(16) 1.1127(14) 0.7074(11) 0.057(6) Uani 1 1 d . U . . .
H4AB H -0.312960 1.122160 0.740704 0.068 Uiso 1 1 calc R . . . .
C5AA C 0.5748(14) 0.0537(11) 1.2499(9) 0.044(3) Uani 1 1 d . U . . .
H5AB H 0.631102 0.040155 1.250299 0.053 Uiso 1 1 calc R . . . .
C75 C -0.0986(13) 1.1429(12) 0.5883(10) 0.047(3) Uani 1 1 d . U . . .
H75 H -0.123009 1.124443 0.622745 0.057 Uiso 1 1 calc R . . . .
C77 C -0.2917(14) 1.0880(12) 0.6102(10) 0.049(6) Uani 1 1 d . U . . .
H77 H -0.285183 1.079823 0.576311 0.059 Uiso 1 1 calc R . . . .
C79 C 0.0212(15) 1.2828(14) 0.6699(11) 0.056(6) Uani 1 1 d . U . . .
H79A H -0.005040 1.332586 0.654564 0.067 Uiso 1 1 calc R . . . .
H79B H 0.074103 1.275128 0.651945 0.067 Uiso 1 1 calc R . . . .
C80 C -0.0279(13) 1.1968(12) 0.4862(10) 0.046(3) Uani 1 1 d . U . . .
H80 H -0.004374 1.216470 0.451632 0.055 Uiso 1 1 calc R . . . .
C84 C -0.0150(14) 1.1260(13) 0.5820(10) 0.049(3) Uani 1 1 d . U . . .
H84 H 0.016728 1.098580 0.613109 0.059 Uiso 1 1 calc R . . . .
C92 C 0.0320(15) 1.2627(14) 0.7338(11) 0.055(6) Uani 1 1 d . U . . .
H92A H 0.061815 1.213916 0.749126 0.066 Uiso 1 1 calc R . . . .
H92B H 0.062534 1.292068 0.740401 0.066 Uiso 1 1 calc R . . . .
C94 C -0.4932(13) 1.1627(11) 0.6485(9) 0.040(5) Uani 1 1 d . U . . .
H94 H -0.496011 1.172154 0.681733 0.048 Uiso 1 1 calc R . . . .
C101 C -0.0699(16) 0.9083(10) 0.8112(16) 0.107(6) Uani 1 1 d D U . . .
H101 H -0.060919 0.903422 0.849731 0.128 Uiso 1 1 calc R . . . .
C103 C 0.0220(14) 1.1496(13) 0.5299(10) 0.048(3) Uani 1 1 d . U . . .
H103 H 0.077480 1.134459 0.524435 0.058 Uiso 1 1 calc R . . . .
C108 C -0.1578(15) 0.9417(13) 0.7967(15) 0.107(6) Uani 1 1 d D U . . .
H10A H -0.191292 0.910792 0.819077 0.128 Uiso 1 1 calc R . . . .
H10B H -0.165623 0.950506 0.757542 0.128 Uiso 1 1 calc R . . . .
C111 C 0.2667(14) 0.0723(12) 0.9731(10) 0.049(5) Uani 1 1 d . U . . .
H111 H 0.289105 0.051415 0.946399 0.059 Uiso 1 1 calc R . . . .
C1 C -0.2510(11) 1.5094(10) 0.6663(7) 0.027(4) Uani 1 1 d . U . . .
H1A H -0.254477 1.559482 0.648912 0.033 Uiso 1 1 calc R . . . .
H1B H -0.220150 1.485921 0.641245 0.033 Uiso 1 1 calc R . . . .
C6AA C -0.0429(14) 1.0253(13) 0.7807(14) 0.109(6) Uani 1 1 d D U . . .
H6AA H -0.032981 1.018763 0.819123 0.131 Uiso 1 1 calc R . . . .
H6AB H -0.009891 1.055439 0.756324 0.131 Uiso 1 1 calc R . . . .
C41 C -0.0216(14) 0.9545(15) 0.7717(16) 0.108(6) Uani 1 1 d D U . . .
H41A H -0.033028 0.961199 0.733552 0.130 Uiso 1 1 calc R . . . .
H41B H 0.035685 0.932844 0.777787 0.130 Uiso 1 1 calc R . . . .
C7AA C -0.1805(13) 1.0111(14) 0.8088(14) 0.109(6) Uani 1 1 d D U . . .
H7AA H -0.237923 1.032497 0.803545 0.130 Uiso 1 1 calc R . . . .
H7AB H -0.167676 1.002996 0.846934 0.130 Uiso 1 1 calc R . . . .
C188 C -0.1314(16) 1.0587(10) 0.7679(14) 0.110(6) Uani 1 1 d D U . . .
H18A H -0.141599 1.064059 0.729838 0.132 Uiso 1 1 calc R . . . .
H18B H -0.146543 1.105028 0.771775 0.132 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Au03 2.7604(7) 2_567 ?
Au01 Au03 2.7604(7) . ?
Au01 Au04 2.9650(6) 2_567 ?
Au01 Au04 2.9650(6) . ?
Au01 Au05 2.7495(6) . ?
Au01 Au05 2.7496(6) 2_567 ?
Au01 Au07 3.2771(6) . ?
Au01 Au07 3.2771(6) 2_567 ?
Au01 Au09 3.1639(6) 2_567 ?
Au01 Au09 3.1639(6) . ?
Au01 Au0B 2.6896(6) 2_567 ?
Au01 Au0B 2.6897(6) . ?
Au02 Au06 2.7474(7) 2_486 ?
Au02 Au06 2.7474(6) . ?
Au02 Au08 2.6898(6) 2_486 ?
Au02 Au08 2.6898(6) . ?
Au02 Au0A 3.1380(6) . ?
Au02 Au0A 3.1380(6) 2_486 ?
Au02 Au0C 2.7484(6) . ?
Au02 Au0C 2.7483(6) 2_486 ?
Au02 Au0D 3.0081(7) . ?
Au02 Au0D 3.0081(7) 2_486 ?
Au02 Au0G 3.2667(7) 2_486 ?
Au02 Au0G 3.2668(7) . ?
Au03 Au04 2.9057(9) 2_567 ?
Au03 Au05 2.7601(8) . ?
Au03 Au09 3.0886(9) . ?
Au03 Au0B 2.7511(9) . ?
Au03 Au0H 3.1610(9) . ?
Au03 S00T 2.370(4) . ?
Au04 Au03 2.9056(9) 2_567 ?
Au04 Au05 2.8215(9) . ?
Au04 Au07 3.3387(9) . ?
Au04 Au09 2.6675(9) 2_567 ?
Au04 Au0E 2.7340(9) . ?
Au04 Au0H 2.9681(10) 2_567 ?
Au04 S00P 2.362(4) . ?
Au05 Au07 2.9898(9) . ?
Au05 Au0B 2.7786(9) . ?
Au05 Au0E 2.9364(9) . ?
Au05 P00Y 2.293(4) . ?
Au06 Au08 2.7700(9) . ?
Au06 Au0C 2.7758(9) . ?
Au06 Au0D 2.8492(9) 2_486 ?
Au06 Au0F 2.9352(9) . ?
Au06 Au0G 3.0363(9) 2_486 ?
Au06 P00Z 2.291(4) . ?
Au07 Au0B 3.0278(9) 2_567 ?
Au07 S00O 2.316(4) . ?
Au07 S00P 2.308(4) . ?
Au08 Au0A 2.8878(9) . ?
Au08 Au0C 2.7279(9) . ?
Au08 Au0F 3.3294(10) . ?
Au08 Au0G 2.9749(9) . ?
Au08 S00V 2.359(4) . ?
Au09 Au04 2.6675(9) 2_567 ?
Au09 Au0B 2.8669(10) 2_567 ?
Au09 Au0E 2.7043(9) 2_567 ?
Au09 Au0H 3.1735(10) . ?
Au09 Au0K 3.0268(9) . ?
Au09 Au0M 3.0999(9) . ?
Au09 S00O 2.401(4) . ?
Au0A Au0C 3.0512(9) 2_486 ?
Au0A Au0D 2.6586(9) 2_486 ?
Au0A Au0F 2.6883(10) . ?
Au0A Au0I 3.0532(9) . ?
Au0A Au0J 3.2381(10) 2_486 ?
Au0A Au0L 3.1533(10) . ?
Au0A S00N 2.402(4) . ?
Au0B Au07 3.0279(9) 2_567 ?
Au0B Au09 2.8668(9) 2_567 ?
Au0B Au0E 3.2810(9) . ?
Au0B S00S 2.376(4) 2_567 ?
Au0C Au0A 3.0513(9) 2_486 ?
Au0C Au0D 2.8956(9) . ?
Au0C Au0J 3.3030(10) . ?
Au0C S00R 2.353(4) . ?
Au0D Au06 2.8492(9) 2_486 ?
Au0D Au0A 2.6586(9) 2_486 ?
Au0D Au0F 2.7264(9) 2_486 ?
Au0D Au0G 3.3061(9) . ?
Au0D Au0J 2.9640(9) . ?
Au0D S00Q 2.367(4) . ?
Au0E Au09 2.7042(9) 2_567 ?
Au0E Au0K 3.0698(10) 2_567 ?
Au0E Au0M 2.9749(10) 2_567 ?
Au0E P010 2.334(4) . ?
Au0F Au0D 2.7264(9) 2_486 ?
Au0F Au0I 3.0626(10) . ?
Au0F Au0L 2.9132(10) . ?
Au0F P011 2.296(4) . ?
Au0G Au06 3.0364(9) 2_486 ?
Au0G S00N 2.302(4) . ?
Au0G S00Q 2.316(4) . ?
Au0H Au04 2.9680(10) 2_567 ?
Au0H Au0M 3.1629(10) . ?
Au0H S00T 2.301(4) . ?
Au0H S00X 2.321(4) . ?
Au0I S00U 2.302(4) . ?
Au0I S00V 2.312(4) . ?
Au0J Au0A 3.2381(10) 2_486 ?
Au0J Au0L 3.1420(10) 2_486 ?
Au0J S00R 2.295(5) . ?
Au0J S00W 2.310(5) . ?
Au0K Au0E 3.0698(10) 2_567 ?
Au0K S00S 2.303(5) . ?
Au0K S012 2.303(6) . ?
Au0L Au0J 3.1421(10) 2_486 ?
Au0L S00U 2.295(4) . ?
Au0L S00W 2.311(5) 2_486 ?
Au0M Au0E 2.9749(10) 2_567 ?
Au0M S00X 2.299(5) . ?
Au0M S012 2.279(5) . ?
S00N C01N 1.870(17) . ?
S00O C01E 1.834(16) . ?
S00P C029 1.804(18) . ?
S00Q C025 1.828(18) . ?
S00R C02Q 1.891(19) . ?
S00S Au0B 2.376(4) 2_567 ?
S00S C01A 1.817(17) . ?
S00T C01Q 1.834(19) . ?
S00U C02E 1.84(2) . ?
S00V C031 1.842(16) . ?
S00W Au0L 2.311(5) 2_486 ?
S00W C02S 1.858(19) . ?
S00X C02Y 1.881(18) . ?
P00Y C01X 1.80(2) . ?
P00Y C02M 1.790(17) . ?
P00Y C04A 1.841(18) . ?
P00Z C02N 1.828(17) . ?
P00Z C035 1.848(17) . ?
P00Z C03H 1.85(2) . ?
P010 C01H 1.84(2) . ?
P010 C02W 1.846(19) . ?
P010 C37 1.820(11) . ?
P011 C02H 1.851(19) . ?
P011 C04Z 1.84(2) . ?
P011 C58 1.84(2) . ?
S012 C101 1.91(2) . ?
C01A C01U 1.51(3) . ?
C01A C02F 1.54(3) . ?
C01C C01Q 1.55(3) . ?
C01C C38 1.53(3) . ?
C01E C023 1.50(2) . ?
C01E C02K 1.55(2) . ?
C01H C04O 1.37(3) . ?
C01H C70 1.32(3) . ?
C01K C026 1.56(3) . ?
C01K C1 1.49(2) . ?
C01L C01N 1.55(2) . ?
C01L C02L 1.53(3) . ?
C01N C1 1.48(2) . ?
C01O C01W 1.39(3) . ?
C01O C028 1.40(3) . ?
C01O B70 1.67(3) . ?
C01Q C01Y 1.54(3) . ?
C01R C02Q 1.50(2) . ?
C01R C042 1.53(2) . ?
C01T C02T 1.36(3) . ?
C01T C03E 1.31(3) . ?
C01U C038 1.53(2) . ?
C01V C029 1.53(3) . ?
C01V C04C 1.48(3) . ?
C01W C03D 1.38(3) . ?
C01X C03E 1.37(3) . ?
C01X C03X 1.42(3) . ?
C01Y C43 1.54(3) . ?
C01Z C58 1.31(3) . ?
C01Z C4AA 1.36(3) . ?
C020 C02Y 1.51(3) . ?
C020 C03A 1.53(3) . ?
C023 C03I 1.52(3) . ?
C024 C02C 1.55(2) . ?
C024 C04V 1.47(3) . ?
C025 C030 1.52(3) . ?
C025 C046 1.52(3) . ?
C026 C02L 1.52(3) . ?
C028 C03V 1.39(3) . ?
C029 C02I 1.50(3) . ?
C02A C62 1.41(3) . ?
C02A B70 1.65(3) . ?
C02A C71 1.39(3) . ?
C02C C031 1.57(2) . ?
C02D C02U 1.37(3) . ?
C02D B70 1.66(3) . ?
C02D C91 1.41(3) . ?
C02E C04D 1.58(3) . ?
C02E C53 1.52(3) . ?
C02F C03G 1.48(3) . ?
C02G C031 1.48(2) . ?
C02G C03B 1.53(3) . ?
C02H C03H 1.28(3) . ?
C02I C34 1.50(3) . ?
C02J C04Z 1.41(3) . ?
C02J C80 1.39(3) . ?
C02K C02R 1.57(3) . ?
C02M C02W 1.36(3) . ?
C02N C03K 1.41(3) . ?
C02N C03M 1.38(3) . ?
C02Q C037 1.49(3) . ?
C02R C51 1.53(3) . ?
C02S C043 1.52(3) . ?
C02S C35 1.52(3) . ?
C02T C03J 1.37(3) . ?
C02U C61 1.41(3) . ?
C02Y C032 1.49(3) . ?
C030 C29 1.50(3) . ?
C032 C047 1.52(3) . ?
C035 C03P 1.32(3) . ?
C035 C03W 1.39(3) . ?
C037 C3AA 1.54(3) . ?
C038 C04S 1.55(3) . ?
C039 C04A 1.39(2) . ?
C039 C04L 1.46(3) . ?
C03A C33 1.56(3) . ?
C03B C04V 1.54(3) . ?
C03D C04M 1.37(3) . ?
C03F C04C 1.54(3) . ?
C03F C34 1.54(3) . ?
C03G C04S 1.52(3) . ?
C03I C51 1.50(3) . ?
C03J C03X 1.37(3) . ?
C03K C04H 1.37(3) . ?
C03L C042 1.47(3) . ?
C03L C3AA 1.58(3) . ?
C03M C94 1.33(3) . ?
C03P C03T 1.40(3) . ?
C03R C29 1.54(3) . ?
C03R C42 1.48(3) . ?
C03T C04J 1.36(3) . ?
C03U C62 1.39(3) . ?
C03U C83 1.40(3) . ?
C03V C04M 1.41(3) . ?
C03W C052 1.41(3) . ?
C043 C2AA 1.57(3) . ?
C046 C42 1.52(3) . ?
C047 C33 1.55(3) . ?
C04A C04N 1.41(2) . ?
C04D C79 1.45(3) . ?
C04G C66 1.39(3) . ?
C04G B70 1.65(3) . ?
C04G C5AA 1.43(3) . ?
C04H C04I 1.39(3) . ?
C04I C94 1.39(3) . ?
C04J C052 1.40(4) . ?
C04L C54 1.30(3) . ?
C04N C32 1.38(3) . ?
C04O C1AA 1.37(4) . ?
C04P C04U 1.52(3) . ?
C04P C35 1.52(3) . ?
C37 C04Q 1.3900 . ?
C37 C053 1.3900 . ?
C04Q C88 1.3900 . ?
C88 C86 1.3900 . ?
C86 C104 1.3900 . ?
C104 C053 1.3900 . ?
C04U C2AA 1.46(3) . ?
C04Z C75 1.38(3) . ?
C36 C61 1.40(3) . ?
C36 C74 1.40(3) . ?
C65 C71 1.40(3) . ?
C65 C83 1.36(4) . ?
C66 C72 1.43(3) . ?
C72 C99 1.38(3) . ?
C74 C91 1.37(3) . ?
C90 C99 1.31(3) . ?
C90 C5AA 1.35(3) . ?
C27 C38 1.53(3) . ?
C27 C43 1.50(3) . ?
C32 C54 1.39(3) . ?
C46 C69 1.41(4) . ?
C46 C77 1.38(3) . ?
C53 C67 1.50(3) . ?
C58 C77 1.41(3) . ?
C0AA C1AA 1.35(4) . ?
C0AA C111 1.42(4) . ?
C67 C92 1.49(4) . ?
C69 C4AA 1.36(4) . ?
C70 C111 1.43(3) . ?
C75 C84 1.42(3) . ?
C79 C92 1.59(4) . ?
C80 C103 1.42(3) . ?
C84 C103 1.42(3) . ?
C101 C108 1.540(10) . ?
C101 C41 1.51(3) . ?
C108 C7AA 1.560(10) . ?
C6AA C41 1.551(10) . ?
C6AA C188 1.543(10) . ?
C7AA C188 1.551(10) . ?

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 Au03 180.00(3) 2_567 . ?
Au03 Au01 Au04 119.129(18) . . ?
Au03 Au01 Au04 60.871(18) . 2_567 ?
Au03 Au01 Au04 60.869(18) 2_567 . ?
Au03 Au01 Au04 119.130(18) 2_567 2_567 ?
Au03 Au01 Au07 94.087(18) 2_567 . ?
Au03 Au01 Au07 94.089(18) . 2_567 ?
Au03 Au01 Au07 85.913(17) 2_567 2_567 ?
Au03 Au01 Au07 85.911(17) . . ?
Au03 Au01 Au09 117.594(18) . 2_567 ?
Au03 Au01 Au09 62.407(18) 2_567 2_567 ?
Au03 Au01 Au09 62.406(18) . . ?
Au03 Au01 Au09 117.594(18) 2_567 . ?
Au04 Au01 Au04 180.0 . 2_567 ?
Au04 Au01 Au07 115.558(16) . 2_567 ?
Au04 Au01 Au07 64.442(16) 2_567 2_567 ?
Au04 Au01 Au07 64.442(16) . . ?
Au04 Au01 Au07 115.557(16) 2_567 . ?
Au04 Au01 Au09 128.524(16) . . ?
Au04 Au01 Au09 51.475(16) 2_567 . ?
Au04 Au01 Au09 128.525(16) 2_567 2_567 ?
Au04 Au01 Au09 51.475(16) . 2_567 ?
Au05 Au01 Au03 119.876(18) . 2_567 ?
Au05 Au01 Au03 60.123(18) 2_567 2_567 ?
Au05 Au01 Au03 119.878(18) 2_567 . ?
Au05 Au01 Au03 60.123(18) . . ?
Au05 Au01 Au04 120.971(18) 2_567 . ?
Au05 Au01 Au04 120.972(18) . 2_567 ?
Au05 Au01 Au04 59.029(18) . . ?
Au05 Au01 Au04 59.029(18) 2_567 2_567 ?
Au05 Au01 Au05 179.999(15) . 2_567 ?
Au05 Au01 Au07 58.705(17) 2_567 2_567 ?
Au05 Au01 Au07 121.295(17) . 2_567 ?
Au05 Au01 Au07 121.294(17) 2_567 . ?
Au05 Au01 Au07 58.706(17) . . ?
Au05 Au01 Au09 81.708(18) . 2_567 ?
Au05 Au01 Au09 81.710(18) 2_567 . ?
Au05 Au01 Au09 98.291(18) . . ?
Au05 Au01 Au09 98.291(18) 2_567 2_567 ?
Au07 Au01 Au07 180.0 2_567 . ?
Au09 Au01 Au07 64.453(16) . . ?
Au09 Au01 Au07 64.454(16) 2_567 2_567 ?
Au09 Au01 Au07 115.546(16) 2_567 . ?
Au09 Au01 Au07 115.547(16) . 2_567 ?
Au09 Au01 Au09 180.0 . 2_567 ?
Au0B Au01 Au03 60.616(19) . . ?
Au0B Au01 Au03 119.385(19) 2_567 . ?
Au0B Au01 Au03 119.385(19) . 2_567 ?
Au0B Au01 Au03 60.614(19) 2_567 2_567 ?
Au0B Au01 Au04 88.980(18) 2_567 2_567 ?
Au0B Au01 Au04 91.019(18) 2_567 . ?
Au0B Au01 Au04 91.022(18) . 2_567 ?
Au0B Au01 Au04 88.979(18) . . ?
Au0B Au01 Au05 61.430(18) 2_567 2_567 ?
Au0B Au01 Au05 118.570(18) 2_567 . ?
Au0B Au01 Au05 118.571(18) . 2_567 ?
Au0B Au01 Au05 61.429(18) . . ?
Au0B Au01 Au07 119.968(18) . . ?
Au0B Au01 Au07 60.033(18) . 2_567 ?
Au0B Au01 Au07 60.032(18) 2_567 . ?
Au0B Au01 Au07 119.967(18) 2_567 2_567 ?
Au0B Au01 Au09 57.974(19) 2_567 . ?
Au0B Au01 Au09 122.026(19) 2_567 2_567 ?
Au0B Au01 Au09 57.973(19) . 2_567 ?
Au0B Au01 Au09 122.027(19) . . ?
Au0B Au01 Au0B 180.00(2) 2_567 . ?
Au06 Au02 Au06 180.0 . 2_486 ?
Au06 Au02 Au0A 81.187(18) 2_486 2_486 ?
Au06 Au02 Au0A 98.814(18) 2_486 . ?
Au06 Au02 Au0A 81.185(18) . . ?
Au06 Au02 Au0A 98.814(18) . 2_486 ?
Au06 Au02 Au0C 60.67(2) . . ?
Au06 Au02 Au0C 119.33(2) . 2_486 ?
Au06 Au02 Au0C 60.67(2) 2_486 2_486 ?
Au06 Au02 Au0C 119.33(2) 2_486 . ?
Au06 Au02 Au0D 120.863(18) . . ?
Au06 Au02 Au0D 59.137(18) . 2_486 ?
Au06 Au02 Au0D 59.138(18) 2_486 . ?
Au06 Au02 Au0D 120.862(18) 2_486 2_486 ?
Au06 Au02 Au0G 59.906(17) . 2_486 ?
Au06 Au02 Au0G 120.094(17) . . ?
Au06 Au02 Au0G 120.093(17) 2_486 2_486 ?
Au06 Au02 Au0G 59.906(18) 2_486 . ?
Au08 Au02 Au06 61.244(19) . . ?
Au08 Au02 Au06 118.76(2) . 2_486 ?
Au08 Au02 Au06 61.243(19) 2_486 2_486 ?
Au08 Au02 Au06 118.757(19) 2_486 . ?
Au08 Au02 Au08 180.0 2_486 . ?
Au08 Au02 Au0A 121.191(18) . 2_486 ?
Au08 Au02 Au0A 58.809(18) 2_486 2_486 ?
Au08 Au02 Au0A 58.810(18) . . ?
Au08 Au02 Au0A 121.190(18) 2_486 . ?
Au08 Au02 Au0C 119.798(19) 2_486 . ?
Au08 Au02 Au0C 119.798(19) . 2_486 ?
Au08 Au02 Au0C 60.202(19) 2_486 2_486 ?
Au08 Au02 Au0C 60.202(19) . . ?
Au08 Au02 Au0D 89.841(19) 2_486 . ?
Au08 Au02 Au0D 90.158(19) . . ?
Au08 Au02 Au0D 89.844(19) . 2_486 ?
Au08 Au02 Au0D 90.157(19) 2_486 2_486 ?
Au08 Au02 Au0G 58.980(18) . . ?
Au08 Au02 Au0G 121.020(18) 2_486 . ?
Au08 Au02 Au0G 58.980(18) 2_486 2_486 ?
Au08 Au02 Au0G 121.021(18) . 2_486 ?
Au0A Au02 Au0A 180.0 . 2_486 ?
Au0A Au02 Au0G 114.384(17) 2_486 . ?
Au0A Au02 Au0G 65.618(17) . . ?
Au0A Au02 Au0G 114.383(17) . 2_486 ?
Au0A Au02 Au0G 65.615(17) 2_486 2_486 ?
Au0C Au02 Au0A 62.028(18) . 2_486 ?
Au0C Au02 Au0A 62.028(18) 2_486 . ?
Au0C Au02 Au0A 117.972(18) . . ?
Au0C Au02 Au0A 117.972(18) 2_486 2_486 ?
Au0C Au02 Au0C 180.00(2) 2_486 . ?
Au0C Au02 Au0D 60.199(19) . . ?
Au0C Au02 Au0D 119.802(19) . 2_486 ?
Au0C Au02 Au0D 60.199(19) 2_486 2_486 ?
Au0C Au02 Au0D 119.801(19) 2_486 . ?
Au0C Au02 Au0G 87.765(18) 2_486 . ?
Au0C Au02 Au0G 87.765(18) . 2_486 ?
Au0C Au02 Au0G 92.234(18) . . ?
Au0C Au02 Au0G 92.235(18) 2_486 2_486 ?
Au0D Au02 Au0A 128.793(17) . . ?
Au0D Au02 Au0A 51.208(17) . 2_486 ?
Au0D Au02 Au0A 128.790(17) 2_486 2_486 ?
Au0D Au02 Au0A 51.208(17) 2_486 . ?
Au0D Au02 Au0D 179.999(15) . 2_486 ?
Au0D Au02 Au0G 63.432(17) . . ?
Au0D Au02 Au0G 116.568(17) . 2_486 ?
Au0D Au02 Au0G 116.569(17) 2_486 . ?
Au0D Au02 Au0G 63.431(17) 2_486 2_486 ?
Au0G Au02 Au0G 180.00(2) 2_486 . ?
Au01 Au03 Au04 63.045(19) . 2_567 ?
Au01 Au03 Au09 65.213(19) . . ?
Au01 Au03 Au0H 116.39(2) . . ?
Au04 Au03 Au09 52.74(2) 2_567 . ?
Au04 Au03 Au0H 58.40(2) 2_567 . ?
Au05 Au03 Au01 59.743(19) . . ?
Au05 Au03 Au04 122.77(3) . 2_567 ?
Au05 Au03 Au09 99.87(3) . . ?
Au05 Au03 Au0H 156.52(3) . . ?
Au09 Au03 Au0H 61.02(2) . . ?
Au0B Au03 Au01 58.420(19) . . ?
Au0B Au03 Au04 91.07(3) . 2_567 ?
Au0B Au03 Au05 60.55(2) . . ?
Au0B Au03 Au09 122.63(3) . . ?
Au0B Au03 Au0H 140.06(3) . . ?
S00T Au03 Au01 157.98(10) . . ?
S00T Au03 Au04 104.46(10) . 2_567 ?
S00T Au03 Au05 128.62(10) . . ?
S00T Au03 Au09 92.77(10) . . ?
S00T Au03 Au0B 143.04(10) . . ?
S00T Au03 Au0H 46.50(10) . . ?
Au01 Au04 Au07 62.315(16) . . ?
Au01 Au04 Au0H 116.19(2) . 2_567 ?
Au03 Au04 Au01 56.084(17) 2_567 . ?
Au03 Au04 Au07 90.18(2) 2_567 . ?
Au03 Au04 Au0H 65.11(2) 2_567 2_567 ?
Au05 Au04 Au01 56.675(17) . . ?
Au05 Au04 Au03 112.74(3) . 2_567 ?
Au05 Au04 Au07 57.33(2) . . ?
Au05 Au04 Au0H 157.49(3) . 2_567 ?
Au09 Au04 Au01 68.113(19) 2_567 . ?
Au09 Au04 Au03 67.15(2) 2_567 2_567 ?
Au09 Au04 Au05 89.94(3) 2_567 . ?
Au09 Au04 Au07 129.92(3) 2_567 . ?
Au09 Au04 Au0E 60.07(2) 2_567 . ?
Au09 Au04 Au0H 68.30(2) 2_567 2_567 ?
Au0E Au04 Au01 97.46(2) . . ?
Au0E Au04 Au03 126.93(3) . 2_567 ?
Au0E Au04 Au05 63.79(2) . . ?
Au0E Au04 Au07 119.20(3) . . ?
Au0E Au04 Au0H 98.72(3) . 2_567 ?
Au0H Au04 Au07 142.08(3) 2_567 . ?
S00P Au04 Au01 96.93(10) . . ?
S00P Au04 Au03 88.35(10) . 2_567 ?
S00P Au04 Au05 97.97(10) . . ?
S00P Au04 Au07 43.71(10) . . ?
S00P Au04 Au09 155.40(10) . 2_567 ?
S00P Au04 Au0E 143.85(10) . . ?
S00P Au04 Au0H 104.28(10) . 2_567 ?
Au01 Au05 Au03 60.134(19) . . ?
Au01 Au05 Au04 64.296(19) . . ?
Au01 Au05 Au07 69.494(19) . . ?
Au01 Au05 Au0B 58.224(18) . . ?
Au01 Au05 Au0E 97.79(2) . . ?
Au03 Au05 Au04 124.41(3) . . ?
Au03 Au05 Au07 91.78(2) . . ?
Au03 Au05 Au0B 59.56(2) . . ?
Au03 Au05 Au0E 129.35(3) . . ?
Au04 Au05 Au07 70.06(2) . . ?
Au04 Au05 Au0E 56.65(2) . . ?
Au0B Au05 Au04 90.22(3) . . ?
Au0B Au05 Au07 127.52(3) . . ?
Au0B Au05 Au0E 70.01(2) . . ?
Au0E Au05 Au07 124.58(3) . . ?
P00Y Au05 Au01 165.44(11) . . ?
P00Y Au05 Au03 106.44(11) . . ?
P00Y Au05 Au04 129.00(11) . . ?
P00Y Au05 Au07 107.50(10) . . ?
P00Y Au05 Au0B 121.81(10) . . ?
P00Y Au05 Au0E 95.45(10) . . ?
Au02 Au06 Au08 58.352(19) . . ?
Au02 Au06 Au0C 59.682(19) . . ?
Au02 Au06 Au0D 64.997(19) . 2_486 ?
Au02 Au06 Au0F 98.03(2) . . ?
Au02 Au06 Au0G 68.569(19) . 2_486 ?
Au08 Au06 Au0C 58.93(2) . . ?
Au08 Au06 Au0D 91.63(3) . 2_486 ?
Au08 Au06 Au0F 71.34(2) . . ?
Au08 Au06 Au0G 126.78(3) . 2_486 ?
Au0C Au06 Au0D 124.67(3) . 2_486 ?
Au0C Au06 Au0F 130.14(3) . . ?
Au0C Au06 Au0G 92.04(3) . 2_486 ?
Au0D Au06 Au0F 56.22(2) 2_486 . ?
Au0D Au06 Au0G 68.27(2) 2_486 2_486 ?
Au0F Au06 Au0G 122.56(3) . 2_486 ?
P00Z Au06 Au02 166.35(11) . . ?
P00Z Au06 Au08 125.78(11) . . ?
P00Z Au06 Au0C 109.81(12) . . ?
P00Z Au06 Au0D 124.93(12) . 2_486 ?
P00Z Au06 Au0F 95.54(11) . . ?
P00Z Au06 Au0G 105.00(11) . 2_486 ?
Au01 Au07 Au04 53.243(14) . . ?
Au05 Au07 Au01 51.800(16) . . ?
Au05 Au07 Au04 52.603(19) . . ?
Au05 Au07 Au0B 101.99(3) . 2_567 ?
Au0B Au07 Au01 50.313(15) 2_567 . ?
Au0B Au07 Au04 78.57(2) 2_567 . ?
S00O Au07 Au01 90.80(10) . . ?
S00O Au07 Au04 138.26(10) . . ?
S00O Au07 Au05 89.88(10) . . ?
S00O Au07 Au0B 94.79(10) . 2_567 ?
S00P Au07 Au01 89.99(9) . . ?
S00P Au07 Au04 45.02(9) . . ?
S00P Au07 Au05 94.67(10) . . ?
S00P Au07 Au0B 81.75(10) . 2_567 ?
S00P Au07 S00O 174.77(14) . . ?
Au02 Au08 Au06 60.403(19) . . ?
Au02 Au08 Au0A 68.37(2) . . ?
Au02 Au08 Au0C 60.965(19) . . ?
Au02 Au08 Au0F 90.31(2) . . ?
Au02 Au08 Au0G 70.230(19) . . ?
Au06 Au08 Au0A 85.48(3) . . ?
Au06 Au08 Au0F 56.64(2) . . ?
Au06 Au08 Au0G 130.47(3) . . ?
Au0A Au08 Au0F 50.63(2) . . ?
Au0A Au08 Au0G 72.61(2) . . ?
Au0C Au08 Au06 60.64(2) . . ?
Au0C Au08 Au0A 128.05(3) . . ?
Au0C Au08 Au0F 117.19(3) . . ?
Au0C Au08 Au0G 99.34(3) . . ?
Au0G Au08 Au0F 123.08(3) . . ?
S00V Au08 Au02 166.97(10) . . ?
S00V Au08 Au06 125.46(11) . . ?
S00V Au08 Au0A 99.57(10) . . ?
S00V Au08 Au0C 131.78(10) . . ?
S00V Au08 Au0F 85.23(11) . . ?
S00V Au08 Au0G 102.09(10) . . ?
Au01 Au09 Au0H 105.27(2) . . ?
Au03 Au09 Au01 52.382(16) . . ?
Au03 Au09 Au0H 60.62(2) . . ?
Au03 Au09 Au0M 121.06(3) . . ?
Au04 Au09 Au01 60.412(18) 2_567 . ?
Au04 Au09 Au03 60.11(2) 2_567 . ?
Au04 Au09 Au0B 91.52(3) 2_567 2_567 ?
Au04 Au09 Au0E 61.18(2) 2_567 2_567 ?
Au04 Au09 Au0H 60.34(2) 2_567 . ?
Au04 Au09 Au0K 125.64(3) 2_567 . ?
Au04 Au09 Au0M 88.12(3) 2_567 . ?
Au0B Au09 Au01 52.693(17) 2_567 . ?
Au0B Au09 Au03 104.33(3) 2_567 . ?
Au0B Au09 Au0H 151.70(3) 2_567 . ?
Au0B Au09 Au0K 70.09(2) 2_567 . ?
Au0B Au09 Au0M 126.45(3) 2_567 . ?
Au0E Au09 Au01 93.51(2) 2_567 . ?
Au0E Au09 Au03 121.03(3) 2_567 . ?
Au0E Au09 Au0B 72.10(3) 2_567 2_567 ?
Au0E Au09 Au0H 94.55(3) 2_567 . ?
Au0E Au09 Au0K 64.49(2) 2_567 . ?
Au0E Au09 Au0M 61.22(2) 2_567 . ?
Au0K Au09 Au01 122.75(3) . . ?
Au0K Au09 Au03 171.22(3) . . ?
Au0K Au09 Au0H 127.36(3) . . ?
Au0K Au09 Au0M 67.23(2) . . ?
Au0M Au09 Au01 147.38(3) . . ?
Au0M Au09 Au0H 60.54(2) . . ?
S00O Au09 Au01 92.03(10) . . ?
S00O Au09 Au03 76.38(9) . . ?
S00O Au09 Au04 136.42(10) . 2_567 ?
S00O Au09 Au0B 97.16(10) . 2_567 ?
S00O Au09 Au0E 160.92(10) . 2_567 ?
S00O Au09 Au0H 101.58(10) . . ?
S00O Au09 Au0K 97.29(9) . . ?
S00O Au09 Au0M 118.72(10) . . ?
Au02 Au0A Au0J 107.52(2) . 2_486 ?
Au02 Au0A Au0L 147.40(3) . . ?
Au08 Au0A Au02 52.825(16) . . ?
Au08 Au0A Au0C 104.75(3) . 2_486 ?
Au08 Au0A Au0I 69.73(2) . . ?
Au08 Au0A Au0J 152.49(3) . 2_486 ?
Au08 Au0A Au0L 125.15(3) . . ?
Au0C Au0A Au02 52.703(16) 2_486 . ?
Au0C Au0A Au0I 171.32(3) 2_486 . ?
Au0C Au0A Au0J 63.28(2) 2_486 2_486 ?
Au0C Au0A Au0L 122.08(3) 2_486 . ?
Au0D Au0A Au02 61.872(19) 2_486 . ?
Au0D Au0A Au08 93.11(3) 2_486 . ?
Au0D Au0A Au0C 60.48(2) 2_486 2_486 ?
Au0D Au0A Au0F 61.31(2) 2_486 . ?
Au0D Au0A Au0I 125.39(3) 2_486 . ?
Au0D Au0A Au0J 59.39(2) 2_486 2_486 ?
Au0D Au0A Au0L 87.16(3) 2_486 . ?
Au0F Au0A Au02 94.56(2) . . ?
Au0F Au0A Au08 73.22(3) . . ?
Au0F Au0A Au0C 121.53(3) . 2_486 ?
Au0F Au0A Au0I 64.10(2) . . ?
Au0F Au0A Au0J 91.66(3) . 2_486 ?
Au0F Au0A Au0L 59.19(2) . . ?
Au0I Au0A Au02 122.50(2) . . ?
Au0I Au0A Au0J 124.65(3) . 2_486 ?
Au0I Au0A Au0L 66.14(2) . . ?
Au0L Au0A Au0J 58.88(2) . 2_486 ?
S00N Au0A Au02 92.00(10) . . ?
S00N Au0A Au08 93.87(10) . . ?
S00N Au0A Au0C 79.34(9) . 2_486 ?
S00N Au0A Au0D 139.67(9) . 2_486 ?
S00N Au0A Au0F 157.31(10) . . ?
S00N Au0A Au0I 94.15(9) . . ?
S00N Au0A Au0J 107.01(10) . 2_486 ?
S00N Au0A Au0L 119.78(10) . . ?
Au01 Au0B Au03 60.964(19) . . ?
Au01 Au0B Au05 60.347(18) . . ?
Au01 Au0B Au07 69.654(19) . 2_567 ?
Au01 Au0B Au09 69.33(2) . 2_567 ?
Au01 Au0B Au0E 91.21(2) . . ?
Au03 Au0B Au05 59.88(2) . . ?
Au03 Au0B Au07 100.07(3) . 2_567 ?
Au03 Au0B Au09 129.03(3) . 2_567 ?
Au03 Au0B Au0E 116.97(3) . . ?
Au05 Au0B Au07 129.80(3) . 2_567 ?
Au05 Au0B Au09 86.84(3) . 2_567 ?
Au05 Au0B Au0E 57.25(2) . . ?
Au07 Au0B Au0E 122.80(3) 2_567 . ?
Au09 Au0B Au07 71.25(2) 2_567 2_567 ?
Au09 Au0B Au0E 51.65(2) 2_567 . ?
S00S Au0B Au01 166.35(11) 2_567 . ?
S00S Au0B Au03 131.68(11) 2_567 . ?
S00S Au0B Au05 127.88(10) 2_567 . ?
S00S Au0B Au07 100.43(10) 2_567 2_567 ?
S00S Au0B Au09 98.97(11) 2_567 2_567 ?
S00S Au0B Au0E 86.46(10) 2_567 . ?
Au02 Au0C Au06 59.645(19) . . ?
Au02 Au0C Au0A 65.268(18) . 2_486 ?
Au02 Au0C Au0D 64.350(19) . . ?
Au02 Au0C Au0J 116.09(2) . . ?
Au06 Au0C Au0A 100.28(3) . 2_486 ?
Au06 Au0C Au0D 123.99(3) . . ?
Au06 Au0C Au0J 157.59(3) . . ?
Au08 Au0C Au02 58.834(18) . . ?
Au08 Au0C Au06 60.43(2) . . ?
Au08 Au0C Au0A 123.03(3) . 2_486 ?
Au08 Au0C Au0D 91.82(3) . . ?
Au08 Au0C Au0J 139.02(3) . . ?
Au0A Au0C Au0J 61.12(2) 2_486 . ?
Au0D Au0C Au0A 53.03(2) . 2_486 ?
Au0D Au0C Au0J 56.67(2) . . ?
S00R Au0C Au02 156.01(11) . . ?
S00R Au0C Au06 131.65(12) . . ?
S00R Au0C Au08 143.66(10) . . ?
S00R Au0C Au0A 90.84(10) . 2_486 ?
S00R Au0C Au0D 100.26(11) . . ?
S00R Au0C Au0J 44.02(11) . . ?
Au02 Au0D Au0G 62.101(17) . . ?
Au06 Au0D Au02 55.868(18) 2_486 . ?
Au06 Au0D Au0C 111.31(3) 2_486 . ?
Au06 Au0D Au0G 58.55(2) 2_486 . ?
Au06 Au0D Au0J 156.80(3) 2_486 . ?
Au0A Au0D Au02 66.92(2) 2_486 . ?
Au0A Au0D Au06 88.36(3) 2_486 2_486 ?
Au0A Au0D Au0C 66.49(2) 2_486 . ?
Au0A Au0D Au0F 59.88(2) 2_486 2_486 ?
Au0A Au0D Au0G 128.67(3) 2_486 . ?
Au0A Au0D Au0J 70.09(2) 2_486 . ?
Au0C Au0D Au02 55.451(18) . . ?
Au0C Au0D Au0G 88.84(2) . . ?
Au0C Au0D Au0J 68.61(2) . . ?
Au0F Au0D Au02 96.78(2) 2_486 . ?
Au0F Au0D Au06 63.49(2) 2_486 2_486 ?
Au0F Au0D Au0C 126.08(3) 2_486 . ?
Au0F Au0D Au0G 120.19(3) 2_486 . ?
Au0F Au0D Au0J 97.10(3) 2_486 . ?
Au0J Au0D Au02 118.89(3) . . ?
Au0J Au0D Au0G 142.66(3) . . ?
S00Q Au0D Au02 102.55(11) . . ?
S00Q Au0D Au06 95.66(10) . 2_486 ?
S00Q Au0D Au0A 163.84(10) . 2_486 ?
S00Q Au0D Au0C 97.55(10) . . ?
S00Q Au0D Au0F 135.59(10) . 2_486 ?
S00Q Au0D Au0G 44.47(10) . . ?
S00Q Au0D Au0J 107.43(10) . . ?
Au04 Au0E Au05 59.55(2) . . ?
Au04 Au0E Au0B 82.00(2) . . ?
Au04 Au0E Au0K 121.57(3) . 2_567 ?
Au04 Au0E Au0M 89.50(3) . 2_567 ?
Au05 Au0E Au0B 52.738(19) . . ?
Au05 Au0E Au0K 116.60(3) . 2_567 ?
Au05 Au0E Au0M 147.11(3) . 2_567 ?
Au09 Au0E Au04 58.75(2) 2_567 . ?
Au09 Au0E Au05 86.85(2) 2_567 . ?
Au09 Au0E Au0B 56.25(2) 2_567 . ?
Au09 Au0E Au0K 62.86(2) 2_567 2_567 ?
Au09 Au0E Au0M 65.96(3) 2_567 2_567 ?
Au0K Au0E Au0B 64.36(2) 2_567 . ?
Au0M Au0E Au0B 116.71(3) 2_567 . ?
Au0M Au0E Au0K 68.26(3) 2_567 2_567 ?
P010 Au0E Au04 129.05(12) . . ?
P010 Au0E Au05 101.49(11) . . ?
P010 Au0E Au09 170.77(11) . 2_567 ?
P010 Au0E Au0B 126.23(12) . . ?
P010 Au0E Au0K 109.28(11) . 2_567 ?
P010 Au0E Au0M 107.28(11) . 2_567 ?
Au06 Au0F Au08 52.02(2) . . ?
Au06 Au0F Au0I 115.51(3) . . ?
Au0A Au0F Au06 86.04(3) . . ?
Au0A Au0F Au08 56.14(2) . . ?
Au0A Au0F Au0D 58.81(2) . 2_486 ?
Au0A Au0F Au0I 63.74(2) . . ?
Au0A Au0F Au0L 68.38(3) . . ?
Au0D Au0F Au06 60.30(2) 2_486 . ?
Au0D Au0F Au08 82.79(2) 2_486 . ?
Au0D Au0F Au0I 122.53(3) 2_486 . ?
Au0D Au0F Au0L 90.94(3) 2_486 . ?
Au0I Au0F Au08 64.08(2) . . ?
Au0L Au0F Au06 149.22(3) . . ?
Au0L Au0F Au08 118.30(3) . . ?
Au0L Au0F Au0I 69.01(2) . . ?
P011 Au0F Au06 102.39(11) . . ?
P011 Au0F Au08 125.13(12) . . ?
P011 Au0F Au0A 169.85(11) . . ?
P011 Au0F Au0D 130.36(11) . 2_486 ?
P011 Au0F Au0I 107.03(11) . . ?
P011 Au0F Au0L 105.04(11) . . ?
Au02 Au0G Au0D 54.467(16) . . ?
Au06 Au0G Au02 51.524(16) 2_486 . ?
Au06 Au0G Au0D 53.181(19) 2_486 . ?
Au08 Au0G Au02 50.791(16) . . ?
Au08 Au0G Au06 102.22(3) . 2_486 ?
Au08 Au0G Au0D 79.89(2) . . ?
S00N Au0G Au02 90.65(10) . . ?
S00N Au0G Au06 90.31(10) . 2_486 ?
S00N Au0G Au08 93.75(10) . . ?
S00N Au0G Au0D 139.54(10) . . ?
S00N Au0G S00Q 172.33(15) . . ?
S00Q Au0G Au02 96.47(10) . . ?
S00Q Au0G Au06 91.89(10) . 2_486 ?
S00Q Au0G Au08 92.97(10) . . ?
S00Q Au0G Au0D 45.71(10) . . ?
Au03 Au0H Au09 58.36(2) . . ?
Au03 Au0H Au0M 116.85(3) . . ?
Au04 Au0H Au03 56.49(2) 2_567 . ?
Au04 Au0H Au09 51.35(2) 2_567 . ?
Au04 Au0H Au0M 81.95(3) 2_567 . ?
Au0M Au0H Au09 58.58(2) . . ?
S00T Au0H Au03 48.34(10) . . ?
S00T Au0H Au04 104.40(10) . 2_567 ?
S00T Au0H Au09 91.96(10) . . ?
S00T Au0H Au0M 137.08(10) . . ?
S00T Au0H S00X 173.46(16) . . ?
S00X Au0H Au03 137.44(12) . . ?
S00X Au0H Au04 81.05(12) . 2_567 ?
S00X Au0H Au09 94.31(12) . . ?
S00X Au0H Au0M 46.50(11) . . ?
Au0A Au0I Au0F 52.15(2) . . ?
S00U Au0I Au0A 90.28(11) . . ?
S00U Au0I Au0F 94.51(11) . . ?
S00U Au0I S00V 172.50(15) . . ?
S00V Au0I Au0A 96.11(10) . . ?
S00V Au0I Au0F 92.51(10) . . ?
Au0A Au0J Au0C 55.60(2) 2_486 . ?
Au0D Au0J Au0A 50.53(2) . 2_486 ?
Au0D Au0J Au0C 54.71(2) . . ?
Au0D Au0J Au0L 82.36(2) . 2_486 ?
Au0L Au0J Au0A 59.22(2) 2_486 2_486 ?
Au0L Au0J Au0C 114.75(3) 2_486 . ?
S00R Au0J Au0A 87.32(11) . 2_486 ?
S00R Au0J Au0C 45.43(10) . . ?
S00R Au0J Au0D 99.72(10) . . ?
S00R Au0J Au0L 134.88(11) . 2_486 ?
S00R Au0J S00W 173.46(15) . . ?
S00W Au0J Au0A 98.02(11) . 2_486 ?
S00W Au0J Au0C 141.06(11) . . ?
S00W Au0J Au0D 86.63(11) . . ?
S00W Au0J Au0L 47.17(11) . 2_486 ?
Au09 Au0K Au0E 52.66(2) . 2_567 ?
S00S Au0K Au09 96.27(10) . . ?
S00S Au0K Au0E 92.92(10) . 2_567 ?
S012 Au0K Au09 90.86(13) . . ?
S012 Au0K Au0E 94.20(15) . 2_567 ?
S012 Au0K S00S 172.05(16) . . ?
Au0F Au0L Au0A 52.43(2) . . ?
Au0F Au0L Au0J 89.55(3) . 2_486 ?
Au0J Au0L Au0A 61.91(2) 2_486 . ?
S00U Au0L Au0A 87.95(11) . . ?
S00U Au0L Au0F 98.76(11) . . ?
S00U Au0L Au0J 133.96(12) . 2_486 ?
S00U Au0L S00W 168.44(15) . 2_486 ?
S00W Au0L Au0A 100.37(11) 2_486 . ?
S00W Au0L Au0F 92.69(11) 2_486 . ?
S00W Au0L Au0J 47.14(11) 2_486 2_486 ?
Au09 Au0M Au0H 60.88(2) . . ?
Au0E Au0M Au09 52.82(2) 2_567 . ?
Au0E Au0M Au0H 89.67(3) 2_567 . ?
S00X Au0M Au09 96.74(10) . . ?
S00X Au0M Au0E 88.34(12) . 2_567 ?
S00X Au0M Au0H 47.09(11) . . ?
S012 Au0M Au09 89.47(14) . . ?
S012 Au0M Au0E 97.27(15) . 2_567 ?
S012 Au0M Au0H 136.02(16) . . ?
S012 Au0M S00X 173.37(18) . . ?
Au0G S00N Au0A 95.14(14) . . ?
C01N S00N Au0A 108.9(5) . . ?
C01N S00N Au0G 108.4(5) . . ?
Au07 S00O Au09 93.49(15) . . ?
C01E S00O Au07 107.0(5) . . ?
C01E S00O Au09 108.2(5) . . ?
Au07 S00P Au04 91.28(14) . . ?
C029 S00P Au04 106.5(6) . . ?
C029 S00P Au07 113.5(6) . . ?
Au0G S00Q Au0D 89.81(15) . . ?
C025 S00Q Au0D 104.1(6) . . ?
C025 S00Q Au0G 102.9(6) . . ?
Au0J S00R Au0C 90.55(15) . . ?
C02Q S00R Au0C 106.7(6) . . ?
C02Q S00R Au0J 104.6(6) . . ?
Au0K S00S Au0B 92.73(15) . 2_567 ?
C01A S00S Au0B 106.6(6) . 2_567 ?
C01A S00S Au0K 104.7(6) . . ?
Au0H S00T Au03 85.16(14) . . ?
C01Q S00T Au03 108.2(6) . . ?
C01Q S00T Au0H 103.6(6) . . ?
Au0L S00U Au0I 94.92(15) . . ?
C02E S00U Au0I 106.1(6) . . ?
C02E S00U Au0L 107.0(7) . . ?
Au0I S00V Au08 93.35(15) . . ?
C031 S00V Au08 109.3(5) . . ?
C031 S00V Au0I 102.8(5) . . ?
Au0J S00W Au0L 85.69(16) . 2_486 ?
C02S S00W Au0J 104.8(7) . . ?
C02S S00W Au0L 99.7(7) . 2_486 ?
Au0M S00X Au0H 86.41(15) . . ?
C02Y S00X Au0H 104.4(6) . . ?
C02Y S00X Au0M 107.7(6) . . ?
C01X P00Y Au05 112.3(7) . . ?
C01X P00Y C04A 103.1(9) . . ?
C02M P00Y Au05 118.1(6) . . ?
C02M P00Y C01X 103.5(9) . . ?
C02M P00Y C04A 102.3(8) . . ?
C04A P00Y Au05 115.7(6) . . ?
C02N P00Z Au06 112.7(6) . . ?
C02N P00Z C035 103.8(8) . . ?
C02N P00Z C03H 103.0(9) . . ?
C035 P00Z Au06 112.7(6) . . ?
C03H P00Z Au06 119.1(6) . . ?
C03H P00Z C035 104.0(8) . . ?
C01H P010 Au0E 119.8(7) . . ?
C01H P010 C02W 105.5(9) . . ?
C02W P010 Au0E 114.5(5) . . ?
C37 P010 Au0E 111.2(5) . . ?
C37 P010 C01H 105.4(8) . . ?
C37 P010 C02W 97.8(8) . . ?
C02H P011 Au0F 113.4(6) . . ?
C04Z P011 Au0F 113.7(7) . . ?
C04Z P011 C02H 100.0(9) . . ?
C58 P011 Au0F 116.2(7) . . ?
C58 P011 C02H 106.6(9) . . ?
C58 P011 C04Z 105.3(10) . . ?
Au0M S012 Au0K 95.5(2) . . ?
C101 S012 Au0K 104.4(10) . . ?
C101 S012 Au0M 99.0(10) . . ?
C01U C01A S00S 109.3(13) . . ?
C01U C01A C02F 110.1(15) . . ?
C02F C01A S00S 113.6(13) . . ?
C38 C01C C01Q 109.9(16) . . ?
C023 C01E S00O 109.8(11) . . ?
C023 C01E C02K 113.1(14) . . ?
C02K C01E S00O 110.0(12) . . ?
C04O C01H P010 119.4(16) . . ?
C70 C01H P010 120.0(18) . . ?
C70 C01H C04O 120(2) . . ?
C1 C01K C026 108.5(16) . . ?
C02L C01L C01N 106.8(15) . . ?
C01L C01N S00N 109.1(11) . . ?
C1 C01N S00N 108.2(11) . . ?
C1 C01N C01L 112.8(14) . . ?
C01W C01O C028 116.0(16) . . ?
C01W C01O B70 123.2(16) . . ?
C028 C01O B70 120.5(16) . . ?
C01C C01Q S00T 112.4(13) . . ?
C01Y C01Q S00T 108.6(14) . . ?
C01Y C01Q C01C 110.1(15) . . ?
C02Q C01R C042 108.7(14) . . ?
C03E C01T C02T 119(2) . . ?
C01A C01U C038 111.5(16) . . ?
C04C C01V C029 111.4(17) . . ?
C03D C01W C01O 121.9(18) . . ?
C03E C01X P00Y 125.1(16) . . ?
C03E C01X C03X 114.4(19) . . ?
C03X C01X P00Y 120.5(15) . . ?
C43 C01Y C01Q 110.4(17) . . ?
C58 C01Z C4AA 123(2) . . ?
C02Y C020 C03A 111.6(17) . . ?
C01E C023 C03I 109.5(15) . . ?
C04V C024 C02C 111.6(16) . . ?
C030 C025 S00Q 111.6(13) . . ?
C030 C025 C046 110.4(16) . . ?
C046 C025 S00Q 109.9(13) . . ?
C02L C026 C01K 110.9(15) . . ?
C03V C028 C01O 122.4(18) . . ?
C01V C029 S00P 109.1(12) . . ?
C02I C029 S00P 117.9(13) . . ?
C02I C029 C01V 112.0(16) . . ?
C62 C02A B70 125.6(18) . . ?
C71 C02A C62 113(2) . . ?
C71 C02A B70 121.3(19) . . ?
C024 C02C C031 107.3(13) . . ?
C02U C02D B70 122.4(18) . . ?
C02U C02D C91 116.0(19) . . ?
C91 C02D B70 121.5(18) . . ?
C04D C02E S00U 109.5(15) . . ?
C53 C02E S00U 110.5(16) . . ?
C53 C02E C04D 109.9(17) . . ?
C03G C02F C01A 110.4(16) . . ?
C031 C02G C03B 112.6(15) . . ?
C03H C02H P011 132.4(15) . . ?
C34 C02I C029 114.8(17) . . ?
C80 C02J C04Z 119(2) . . ?
C01E C02K C02R 110.6(15) . . ?
C026 C02L C01L 111.9(16) . . ?
C02W C02M P00Y 129.2(15) . . ?
C03K C02N P00Z 119.6(14) . . ?
C03M C02N P00Z 121.8(14) . . ?
C03M C02N C03K 118.6(17) . . ?
C01R C02Q S00R 113.0(13) . . ?
C037 C02Q S00R 106.8(13) . . ?
C037 C02Q C01R 113.0(16) . . ?
C51 C02R C02K 108.2(17) . . ?
C043 C02S S00W 108.5(13) . . ?
C043 C02S C35 110.9(17) . . ?
C35 C02S S00W 109.1(13) . . ?
C01T C02T C03J 120(2) . . ?
C02D C02U C61 122(2) . . ?
C02M C02W P010 127.8(14) . . ?
C020 C02Y S00X 110.9(13) . . ?
C032 C02Y S00X 107.7(13) . . ?
C032 C02Y C020 115.0(17) . . ?
C29 C030 C025 112.6(16) . . ?
C02C C031 S00V 106.7(10) . . ?
C02G C031 S00V 109.3(12) . . ?
C02G C031 C02C 111.0(13) . . ?
C02Y C032 C047 109.3(17) . . ?
C03P C035 P00Z 117.9(14) . . ?
C03P C035 C03W 121.1(16) . . ?
C03W C035 P00Z 120.9(14) . . ?
C02Q C037 C3AA 110.5(18) . . ?
C01U C038 C04S 108.7(16) . . ?
C04A C039 C04L 117.4(16) . . ?
C020 C03A C33 111.3(16) . . ?
C02G C03B C04V 109.8(14) . . ?
C04M C03D C01W 121.8(18) . . ?
C01T C03E C01X 126(2) . . ?
C04C C03F C34 110.3(18) . . ?
C02F C03G C04S 113.1(17) . . ?
C02H C03H P00Z 127.2(16) . . ?
C51 C03I C023 112.3(18) . . ?
C02T C03J C03X 120(2) . . ?
C04H C03K C02N 117.3(19) . . ?
C042 C03L C3AA 112.9(16) . . ?
C94 C03M C02N 122.1(19) . . ?
C035 C03P C03T 121.5(19) . . ?
C42 C03R C29 112.6(18) . . ?
C04J C03T C03P 119(2) . . ?
C62 C03U C83 118(2) . . ?
C028 C03V C04M 119(2) . . ?
C035 C03W C052 119.1(19) . . ?
C03J C03X C01X 119.9(19) . . ?
C03L C042 C01R 110.6(15) . . ?
C02S C043 C2AA 109.2(16) . . ?
C42 C046 C025 114.2(16) . . ?
C032 C047 C33 111.9(15) . . ?
C039 C04A P00Y 122.3(13) . . ?
C039 C04A C04N 120.1(17) . . ?
C04N C04A P00Y 117.2(13) . . ?
C01V C04C C03F 110.5(18) . . ?
C79 C04D C02E 111.2(19) . . ?
C66 C04G B70 120(2) . . ?
C66 C04G C5AA 113(2) . . ?
C5AA C04G B70 127(2) . . ?
C03K C04H C04I 124(2) . . ?
C94 C04I C04H 116(2) . . ?
C03T C04J C052 121(2) . . ?
C54 C04L C039 120.6(18) . . ?
C03D C04M C03V 118.3(18) . . ?
C32 C04N C04A 118.9(16) . . ?
C01H C04O C1AA 123(2) . . ?
C35 C04P C04U 107.3(16) . . ?
C04Q C37 P010 116.8(8) . . ?
C04Q C37 C053 120.0 . . ?
C053 C37 P010 123.1(8) . . ?
C88 C04Q C37 120.0 . . ?
C04Q C88 C86 120.0 . . ?
C104 C86 C88 120.0 . . ?
C86 C104 C053 120.0 . . ?
C104 C053 C37 120.0 . . ?
C03G C04S C038 109.7(16) . . ?
C2AA C04U C04P 114.1(18) . . ?
C024 C04V C03B 110.7(16) . . ?
C02J C04Z P011 117.3(17) . . ?
C75 C04Z P011 120.9(19) . . ?
C75 C04Z C02J 122(2) . . ?
C04J C052 C03W 118(2) . . ?
C61 C36 C74 117.6(19) . . ?
C36 C61 C02U 120.6(19) . . ?
C03U C62 C02A 125(2) . . ?
C83 C65 C71 120(2) . . ?
C04G C66 C72 123(2) . . ?
C02A B70 C01O 109.8(16) . . ?
C02A B70 C02D 110.6(17) . . ?
C02D B70 C01O 107.9(16) . . ?
C04G B70 C01O 108.5(16) . . ?
C04G B70 C02A 108.5(17) . . ?
C04G B70 C02D 111.5(16) . . ?
C02A C71 C65 124(2) . . ?
C99 C72 C66 118(2) . . ?
C91 C74 C36 120(2) . . ?
C65 C83 C03U 119(2) . . ?
C99 C90 C5AA 122(2) . . ?
C74 C91 C02D 123(2) . . ?
C90 C99 C72 121(2) . . ?
C43 C27 C38 109.6(16) . . ?
C030 C29 C03R 112.0(16) . . ?
C04N C32 C54 120.6(17) . . ?
C047 C33 C03A 107.9(16) . . ?
C02I C34 C03F 111.0(19) . . ?
C04P C35 C02S 108.4(16) . . ?
C04U C2AA C043 109.3(17) . . ?
C01C C38 C27 111.6(17) . . ?
C03R C42 C046 110.9(17) . . ?
C27 C43 C01Y 112.4(16) . . ?
C77 C46 C69 119(2) . . ?
C03I C51 C02R 110.2(18) . . ?
C67 C53 C02E 114(2) . . ?
C04L C54 C32 121.8(18) . . ?
C01Z C58 P011 121.0(17) . . ?
C01Z C58 C77 119(2) . . ?
C77 C58 P011 119.7(17) . . ?
C037 C3AA C03L 107.2(16) . . ?
C1AA C0AA C111 118(3) . . ?
C92 C67 C53 111(2) . . ?
C4AA C69 C46 119(3) . . ?
C01H C70 C111 118(2) . . ?
C0AA C1AA C04O 119(3) . . ?
C01Z C4AA C69 120(3) . . ?
C90 C5AA C04G 123(2) . . ?
C04Z C75 C84 119(2) . . ?
C46 C77 C58 119(2) . . ?
C04D C79 C92 113(2) . . ?
C02J C80 C103 122(2) . . ?
C75 C84 C103 121(2) . . ?
C67 C92 C79 109(2) . . ?
C03M C94 C04I 122(2) . . ?
C108 C101 S012 109.4(18) . . ?
C41 C101 S012 109(2) . . ?
C41 C101 C108 107.5(16) . . ?
C84 C103 C80 117(2) . . ?
C101 C108 C7AA 107.2(9) . . ?
C0AA C111 C70 121(2) . . ?
C01N C1 C01K 113.9(15) . . ?
C188 C6AA C41 108.0(9) . . ?
C101 C41 C6AA 109.2(15) . . ?
C188 C7AA C108 106.6(9) . . ?
C6AA C188 C7AA 108.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_s_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2119770'
loop_
_audit_author_name
_audit_author_address
'Li Qinzhen'
;Anhui University
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C111 H180 Au22 P2 S14, C H2 Cl2'
_chemical_formula_sum            'C112 H182 Au22 Cl2 P2 S14'
_chemical_formula_weight         6443.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   33.411
_cell_length_b                   16.475
_cell_length_c                   54.849
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30191.6
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24329
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.58
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    41.649
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             23040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54187
_diffrn_reflns_point_group_measured_fraction_full 0.641
_diffrn_reflns_point_group_measured_fraction_max 0.641
_diffrn_reflns_theta_full        59.995
_diffrn_reflns_theta_max         59.995
_diffrn_reflns_theta_min         3.854
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.290
_reflns_Friedel_fraction_full    0.291
_reflns_Friedel_fraction_max     0.291
_reflns_number_gt                16295
_reflns_number_total             28723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.672
_refine_diff_density_min         -3.096
_refine_diff_density_rms         0.467
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_coef       0.000060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2642
_refine_ls_number_reflns         28723
_refine_ls_number_restraints     2873
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1146
_refine_ls_restrained_S_all      1.007
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2797
_refine_ls_wR_factor_ref         0.3253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S019-C320
 1.8 with sigma of 0.01
 C183-C110
 1.55 with sigma of 0.01
 C250-C195
 1.55 with sigma of 0.01
 C318-C113 = C7AA-C318
 1.55 with sigma of 0.01
 C73-C113
 1.55 with sigma of 0.01
 C88-C184
 1.55 with sigma of 0.01
 C88-C7AA
 1.55 with sigma of 0.01
 C113-C88
 2.9 with sigma of 0.01
 C73-C7AA
 2.9 with sigma of 0.01
 C318-C184
 2.9 with sigma of 0.01
 C184-C113
 2.5 with sigma of 0.01
 C385-C144
 1.55 with sigma of 0.01
 C385-C225
 1.55 with sigma of 0.01
 S021-C3AA
 1.85 with sigma of 0.01
 C9CA-C33
 1.55 with sigma of 0.01
 C9CA-C4AA
 1.55 with sigma of 0.01
 C8BA-C4AA
 1.55 with sigma of 0.01
 C8BA-C279
 1.55 with sigma of 0.01
 C3AA-C279
 1.55 with sigma of 0.01
 C8BA-C9CA
 2.5 with sigma of 0.01
 C8BA-C3AA
 2.5 with sigma of 0.01
 C4AA-C33
 2.5 with sigma of 0.01
 C279-C33
 2.5 with sigma of 0.01
 S023-C30
 1.8 with sigma of 0.01
 S01O-C139
 1.8 with sigma of 0.01
 C227-C139
 1.55 with sigma of 0.01
 C8AA-C227
 1.55 with sigma of 0.01
 C8AA-C139
 2.5 with sigma of 0.01
 C360-C358
 1.55 with sigma of 0.01
 C189-C139
 1.55 with sigma of 0.01
 C360-C189
 1.55 with sigma of 0.01
 C189-C227
 2.5 with sigma of 0.01
 C358-C189
 2.5 with sigma of 0.01
 C189-C8AA
 2.9 with sigma of 0.01
 C360-C8AA
 2.5 with sigma of 0.01
 C3BA-C152
 1.55 with sigma of 0.01
 C3BA-C151
 2.5 with sigma of 0.01
 C120-C3BA
 2.5 with sigma of 0.01
 C3BA-C96
 2.9 with sigma of 0.01
 C151-C152
 2.9 with sigma of 0.01
 S01S-C152
 1.8 with sigma of 0.01
 C152-C120
 1.55 with sigma of 0.01
 C96-C120
 1.55 with sigma of 0.01
 C96-C151
 1.55 with sigma of 0.01
 C9BA-C4BA = C9BA-C295 = C295-C229 = C229-C223 = C223-C1CA = C4BA-C1CA
 1.55 with sigma of 0.01
 C250-C183
 2.5 with sigma of 0.01
 C320-C110 = C320-C195 = C250-C195 = C250-C196 = C196-C183 = C183-C110
 1.55 with sigma of 0.01
 C250-C320
 2.5 with sigma of 0.01
 C183-C320
 2.5 with sigma of 0.01
 C3AA-C33
 1.55 with sigma of 0.01
 C9CA-C279
 2.9 with sigma of 0.01
 C8BA-C33
 2.9 with sigma of 0.01
 C4AA-C3AA
 2.9 with sigma of 0.01
 C9CA-C3AA
 2.5 with sigma of 0.01
 C9AA-C4CA = C9AA-C234
 1.55 with sigma of 0.01
 C234-C4CA
 2.5 with sigma of 0.01
 C4CA-C239 = C5CA-C239 = C5CA-C109 = C234-C109
 1.55 with sigma of 0.01
 C5CA-C234
 2.5 with sigma of 0.01
 C259-C0DA
 1.55 with sigma of 0.01
 C259-C1DA = C226-C1DA
 1.55 with sigma of 0.01
 C269-C226
 1.55 with sigma of 0.01
 C506-C0DA = C506-C269
 1.55 with sigma of 0.01
 C506-C259
 2.5 with sigma of 0.01
 C1DA-C269
 2.5 with sigma of 0.01
 C1DA-C0DA
 2.5 with sigma of 0.01
 C506-C226
 2.5 with sigma of 0.01
 C226-C259
 2.5 with sigma of 0.01
 C0DA-C226
 2.9 with sigma of 0.01
 C506-C1DA
 2.9 with sigma of 0.01
 C269-C259
 2.9 with sigma of 0.01
 C223-C9BA
 2.9 with sigma of 0.01
 C4BA-C223
 2.5 with sigma of 0.01
 C295-C223
 2.5 with sigma of 0.01
 C288-C0EA = C270-C0EA = C415-C1EA = C415-C172 = C288-C172 = C270-C1EA
 1.55 with sigma of 0.01
 C288-C270
 2.5 with sigma of 0.01
 C415-C270
 2.5 with sigma of 0.01
 C415-C288
 2.5 with sigma of 0.01
 C172-C270
 2.9 with sigma of 0.01
 C30-C132 = C30-C296
 1.55 with sigma of 0.01
 C296-C132
 2.5 with sigma of 0.01
 C342-C296 = C342-C281 = C281-C148 = C148-C132
 1.55 with sigma of 0.01
 C342-C148
 2.5 with sigma of 0.01
 C342-C30
 2.5 with sigma of 0.01
 C491-C3BA = C491-C151
 1.55 with sigma of 0.01
 C678-C157
 1.55 with sigma of 0.01
 C566-C157
 1.55 with sigma of 0.01
 C566-C678
 2.5 with sigma of 0.01
 C754-C566 = C754-C149 = C430-C149 = C678-C430
 1.55 with sigma of 0.01
 C754-C678
 2.9 with sigma of 0.01
 C566-C430
 2.9 with sigma of 0.01
 C157-C149
 2.9 with sigma of 0.01
 S01V-C157
 1.8 with sigma of 0.01
 C418-C2EA
 2.5 with sigma of 0.01
 C38-C2EA = C418-C38
 1.55 with sigma of 0.01
 C707-C418 = C2EA-C150 = C249-C150 = C707-C249
 1.55 with sigma of 0.01
 C418-C150
 2.9 with sigma of 0.01
 S3-C38
 1.8 with sigma of 0.01
 S01Y-C3EA
 1.8 with sigma of 0.01
 C77-C3EA = C3EA-C373
 1.55 with sigma of 0.01
 C373-C77
 2.5 with sigma of 0.01
 C77-C752 = C621-C373
 1.55 with sigma of 0.01
 C752-C621
 2.5 with sigma of 0.01
 C621-C77
 2.9 with sigma of 0.01
 C752-C373
 2.9 with sigma of 0.01
 C752-C3EA
 2.5 with sigma of 0.01
 C621-C3EA
 2.5 with sigma of 0.01
 C752-C315 = C621-C315
 1.55 with sigma of 0.01
 C315-C3EA
 2.9 with sigma of 0.01
 C77-C315
 2.5 with sigma of 0.01
 C315-C373
 2.5 with sigma of 0.01
 S01Z-C144
 1.8 with sigma of 0.01
 S01V-C566
 2.7 with sigma of 0.01
 C678-S01V
 2.7 with sigma of 0.01
 C157-C754
 2.5 with sigma of 0.01
 C430-C754
 2.5 with sigma of 0.01
 C157-C430
 2.5 with sigma of 0.01
 C367-C125 = C367-C2BA = C2BA-C158 = C158-C114 = C125-C104 = C114-C104
 1.55 with sigma of 0.01
 C367-C158
 2.5 with sigma of 0.01
 C125-C114
 2.5 with sigma of 0.01
 S01J-C107
 1.8 with sigma of 0.01
 C218-C107 = C283-C107
 1.55 with sigma of 0.01
 C218-C283
 2.5 with sigma of 0.01
 C283-S01J
 2.7 with sigma of 0.01
 C218-S01J
 2.7 with sigma of 0.01
 C884-C193 = C218-C193 = C884-C253 = C283-C253
 1.55 with sigma of 0.01
 C218-C884
 2.5 with sigma of 0.01
 C283-C884
 2.5 with sigma of 0.01
 C193-C253
 2.5 with sigma of 0.01
 C884-C283
 2.5 with sigma of 0.01
 C884-C218
 2.5 with sigma of 0.01
 C253-C218
 2.9 with sigma of 0.01
 C283-C193
 2.9 with sigma of 0.01
 C884-C107
 2.9 with sigma of 0.01
 C655-C4EA = C94-C4EA = C94-C5EA = C5EA-C238 = C473-C238 = C655-C473
 1.55 with sigma of 0.01
 C473-C4EA
 2.5 with sigma of 0.01
 C238-C655
 2.5 with sigma of 0.01
 C473-C5EA
 2.5 with sigma of 0.01
 C238-C94
 2.5 with sigma of 0.01
 C5EA-C4EA
 2.5 with sigma of 0.01
 C94-C655
 2.5 with sigma of 0.01
 C4EA-C238
 2.9 with sigma of 0.01
 C655-C5EA
 2.9 with sigma of 0.01
 C473-C94
 2.9 with sigma of 0.01
 C7EA-C6EA = C6EA-C590 = C590-C202 = C659-C202 = C7EA-C357 = C659-C357
 1.55 with sigma of 0.01
 C590-C7EA
 2.5 with sigma of 0.01
 C6EA-C357
 2.5 with sigma of 0.01
 C7EA-C659
 2.5 with sigma of 0.01
 C357-C202
 2.5 with sigma of 0.01
 C659-C590
 2.5 with sigma of 0.01
 C202-C6EA
 2.5 with sigma of 0.01
 C6EA-C659
 2.9 with sigma of 0.01
 C7EA-C202
 2.9 with sigma of 0.01
 C357-C590
 2.9 with sigma of 0.01
 S01M-C141
 1.8 with sigma of 0.01
 C8EA-C141 = C235-C141 = C9EA-C235 = C9EA-C359 = C359-C0FA = C8EA-C0FA
 1.55 with sigma of 0.01
 C8EA-C235
 2.5 with sigma of 0.01
 C141-C0FA
 2.5 with sigma of 0.01
 C8EA-C359
 2.5 with sigma of 0.01
 C0FA-C9EA
 2.5 with sigma of 0.01
 C359-C235
 2.5 with sigma of 0.01
 C9EA-C141
 2.5 with sigma of 0.01
 C235-C8EA
 2.5 with sigma of 0.01
 C141-C359
 2.9 with sigma of 0.01
 C0FA-C235
 2.9 with sigma of 0.01
 C9EA-C8EA
 2.9 with sigma of 0.01
 S01H-C2CA
 1.8 with sigma of 0.01
 C394-C2CA = C2CA-C298 = C298-C123 = C3CA-C123 = C3CA-C356 = C394-C356
 1.55 with sigma of 0.01
 C2CA-C356
 2.5 with sigma of 0.01
 C394-C3CA
 2.5 with sigma of 0.01
 C356-C123
 2.5 with sigma of 0.01
 C3CA-C298
 2.5 with sigma of 0.01
 C123-C2CA
 2.5 with sigma of 0.01
 C298-C394
 2.5 with sigma of 0.01
 C2CA-C3CA
 2.9 with sigma of 0.01
 C394-C123
 2.9 with sigma of 0.01
 C356-C298
 2.9 with sigma of 0.01
 S45-C192
 1.8 with sigma of 0.01
 C408-C192 = C261-C192 = C408-C169 = C1FA-C169 = C276-C1FA
 1.55 with sigma of 0.01
 C276-C261
 1.55 with sigma of 0.01
 C192-C169
 2.5 with sigma of 0.01
 C408-C1FA
 2.5 with sigma of 0.01
 C169-C276
 2.5 with sigma of 0.01
 C1FA-C261
 2.5 with sigma of 0.01
 C276-C192
 2.5 with sigma of 0.01
 C261-C408
 2.5 with sigma of 0.01
 C192-C1FA
 2.9 with sigma of 0.01
 C408-C276
 2.9 with sigma of 0.01
 C169-C261
 2.9 with sigma of 0.01
 C272-C106 = C2FA-C106 = C800-C2FA = C564-C420 = C420-C272
 1.55 with sigma of 0.01
 C564-C800
 1.55 with sigma of 0.01
 C106-C420
 2.5 with sigma of 0.01
 C272-C564
 2.5 with sigma of 0.01
 C420-C800
 2.5 with sigma of 0.01
 C564-C2FA
 2.5 with sigma of 0.01
 C800-C106
 2.5 with sigma of 0.01
 C2FA-C272
 2.5 with sigma of 0.01
 C106-C564
 2.9 with sigma of 0.01
 C272-C800
 2.9 with sigma of 0.01
 C2FA-C420
 2.9 with sigma of 0.01
 S01W-C106
 1.8 with sigma of 0.01
 S01E-C115
 1.8 with sigma of 0.01
 C5FA-C115 = C341-C115 = C341-C215 = C748-C215 = C748-C4FA = C5FA-C4FA
 1.55 with sigma of 0.01
 C115-C215
 2.5 with sigma of 0.01
 C341-C748
 2.5 with sigma of 0.01
 C215-C4FA
 2.5 with sigma of 0.01
 C748-C5FA
 2.5 with sigma of 0.01
 C4FA-C115
 2.5 with sigma of 0.01
 C5FA-C341
 2.5 with sigma of 0.01
 C115-C748
 2.9 with sigma of 0.01
 C341-C4FA
 2.9 with sigma of 0.01
 C215-C5FA
 2.9 with sigma of 0.01
 S01P-C58
 1.8 with sigma of 0.01
 C58-C211 = C58-C0CA = C211-C124 = C209-C0CA = C209-C136 = C136-C124
 1.55 with sigma of 0.01
 C58-C124
 2.5 with sigma of 0.01
 C211-C136
 2.5 with sigma of 0.01
 C124-C209
 2.5 with sigma of 0.01
 C136-C0CA
 2.5 with sigma of 0.01
 C209-C58
 2.5 with sigma of 0.01
 C0CA-C211
 2.5 with sigma of 0.01
 C58-C136
 2.9 with sigma of 0.01
 C211-C209
 2.9 with sigma of 0.01
 C124-C0CA
 2.9 with sigma of 0.01
 C418-C38 = C38-C2EA = C2EA-C150 = C707-C249 = C707-C418 = C249-C150
 1.55 with sigma of 0.01
 C38-C150
 2.5 with sigma of 0.01
 C2EA-C249
 2.5 with sigma of 0.01
 C150-C707
 2.5 with sigma of 0.01
 C249-C418
 2.5 with sigma of 0.01
 C707-C38
 2.5 with sigma of 0.01
 C2EA-C418
 2.5 with sigma of 0.01
 C38-C249
 2.9 with sigma of 0.01
 C2EA-C707
 2.9 with sigma of 0.01
 C150-C418
 2.9 with sigma of 0.01
 S01R-C175
 1.8 with sigma of 0.01
 C385-C144 = C170-C144 = C256-C170 = C256-C201 = C225-C201 = C385-C225
 1.55 with sigma of 0.01
 C385-C170
 2.5 with sigma of 0.01
 C144-C256
 2.5 with sigma of 0.01
 C170-C201
 2.5 with sigma of 0.01
 C256-C225
 2.5 with sigma of 0.01
 C201-C385
 2.5 with sigma of 0.01
 C225-C144
 2.5 with sigma of 0.01
 C144-C201
 2.9 with sigma of 0.01
 C170-C225
 2.9 with sigma of 0.01
 C385-C256
 2.9 with sigma of 0.01
 C56-C175 = C82-C175 = C82-C306 = C405-C306 = C539-C405 = C56-C539
 1.55 with sigma of 0.01
 C175-C539
 2.5 with sigma of 0.01
 C56-C405
 2.5 with sigma of 0.01
 C539-C306
 2.5 with sigma of 0.01
 C405-C82
 2.5 with sigma of 0.01
 C306-C175
 2.5 with sigma of 0.01
 C82-C56
 2.5 with sigma of 0.01
 C175-C405
 2.9 with sigma of 0.01
 C56-C306
 2.9 with sigma of 0.01
 C539-C82
 2.9 with sigma of 0.01
 C39-S01F
 1.8 with sigma of 0.01
 C8CA-C39 = C6FA-C39 = C7FA-C6FA = C7FA-C154 = C732-C154 = C8CA-C732
 1.55 with sigma of 0.01
 C39-C732
 2.5 with sigma of 0.01
 C8CA-C154
 2.5 with sigma of 0.01
 C732-C7FA
 2.5 with sigma of 0.01
 C154-C6FA
 2.5 with sigma of 0.01
 C7FA-C39
 2.5 with sigma of 0.01
 C6FA-C8CA
 2.5 with sigma of 0.01
 C39-C154
 2.9 with sigma of 0.01
 C8CA-C7FA
 2.9 with sigma of 0.01
 C732-C6FA
 2.9 with sigma of 0.01
 C30-C281
 2.9 with sigma of 0.01
 S022-C36
 1.8 with sigma of 0.01
 C36-C860
 2.5 with sigma of 0.01
 C3FA-C575
 2.5 with sigma of 0.01
 C575-C495
 2.5 with sigma of 0.01
 C495-C3FA
 2.5 with sigma of 0.01
 C36-C575
 2.9 with sigma of 0.01
 C860-C495
 2.9 with sigma of 0.01
 S022-C3FA
 2.8 with sigma of 0.01
 C1EA-C0EA
 2.5 with sigma of 0.01
 H27H-H28E
 2 with sigma of 0.01
 C7CA-C165 = C329-C165 = C329-C2DA = C2DA-C188 = C258-C188 = C7CA-C258
 1.55 with sigma of 0.01
 H57A_$1-H9CA
 2.2 with sigma of 0.01
 C3FA-C36 = C495-C36 = C955-C495 = C955-C575 = C860-C575 = C860-C3FA
 1.55 with sigma of 0.01
 C860-C955
 2.5 with sigma of 0.01
 C955-C36
 2.5 with sigma of 0.01
 C3FA-C955
 2.9 with sigma of 0.01
 C955-C3FA
 2.9 with sigma of 0.01
 C495-C860
 2.9 with sigma of 0.01
 C955-C495 = C495-C36
 1.55 with sigma of 0.01
 C73-C184
 1.55 with sigma of 0.01
 C229-C9BA
 2.5 with sigma of 0.01
 C6DA-C5BA \\sim C5BA-C156
 with sigma of 0.02
 P01B-C156 \\sim P01N-C6DA
 with sigma of 0.02
 C179-C164 \\sim C164-C118
 with sigma of 0.02
 P01Q-C179 \\sim P01U-C118
 with sigma of 0.02
 S01S-C120 \\sim S01S-C3BA
 with sigma of 0.02
 P01Q-C381 \\sim P01Q-C0BA
 with sigma of 0.02
 P01Q-C117 \\sim P01Q-C389
 with sigma of 0.02
 S022-C495 \\sim S022-C3FA
 with sigma of 0.02
 Cl16-C6CA \\sim Cl6-C6CA
 with sigma of 0.02
3. Restrained planarity
 P01Q, C381, C185, C395
 with sigma of 0.1
 P01Q, C0BA, C1BA, C609
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C165 \\sim C329 \\sim C2DA \\sim C188 \\sim C258 \\sim C7CA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C375 \\sim C200 \\sim C387 \\sim C219 \\sim C5AA \\sim C274: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C397 \\sim C166 \\sim C171 \\sim C159 \\sim C199 \\sim C490: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C2CA \\sim C394 \\sim C298 \\sim C123 \\sim C3CA \\sim C356: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C6AA \\sim C493 \\sim C285 \\sim C339 \\sim C143 \\sim C7BA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C0AA) \\sim Ueq, Uanis(C3DA) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C7DA) \\sim Ueq, Uanis(C8DA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C4DA) \\sim Ueq, Uanis(C5DA) \\sim Ueq,
Uanis(C268) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C5BA) \\sim Ueq, Uanis(C6DA) \\sim Ueq, Uanis(C200) \\sim Ueq,
Uanis(C387) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C274) \\sim Ueq, Uanis(C375) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C339) \\sim Ueq, Uanis(C285) \\sim Ueq,
Uanis(C7BA) \\sim Ueq, Uanis(C493) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C165) \\sim Ueq, Uanis(C329) \\sim Ueq, Uanis(C2DA) \\sim Ueq,
Uanis(C188) \\sim Ueq, Uanis(C258) \\sim Ueq, Uanis(C7CA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C113)
\\sim Ueq, Uanis(C318) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C193) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C283) \\sim Ueq, Uanis(C253) \\sim Ueq, Uanis(C884) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0EA) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C288) \\sim Ueq,
Uanis(C270) \\sim Ueq, Uanis(C1EA) \\sim Ueq, Uanis(C415) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3AA) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C9CA) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C279) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C261) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C408) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C1FA) \\sim Ueq, Uanis(C276) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6CA) \\sim Ueq, Uanis(C181) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C118) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C166) \\sim Ueq,
Uanis(C397) \\sim Ueq, Uanis(C490) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C232) \\sim Ueq, Uanis(C9DA) \\sim Ueq, Uanis(C395) \\sim Ueq,
Uanis(C335) \\sim Ueq, Uanis(C381) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C389) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C609) \\sim Ueq, Uanis(C291) \\sim Ueq,
Uanis(C275) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C6BA) \\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C177) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3EA) \\sim Ueq, Uanis(C373) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C621)
\\sim Ueq, Uanis(C752) \\sim Ueq, Uanis(C315) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C6EA) \\sim Ueq, Uanis(C590) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C659) \\sim Ueq, Uanis(C357) \\sim Ueq, Uanis(C7EA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C418) \\sim Ueq, Uanis(C707) \\sim Ueq, Uanis(C249)
\\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C2EA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C9BA) \\sim Ueq, Uanis(C295) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C1CA) \\sim Ueq, Uanis(C4BA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C296) \\sim Ueq, Uanis(C342) \\sim Ueq, Uanis(C281)
\\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C157) \\sim Ueq, Uanis(C678) \\sim Ueq, Uanis(C566) \\sim Ueq,
Uanis(C754) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C430) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C141) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C9EA) \\sim Ueq,
Uanis(C359) \\sim Ueq, Uanis(C0FA) \\sim Ueq, Uanis(C8EA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C495) \\sim Ueq, Uanis(C955) \\sim Ueq, Uanis(C575)
\\sim Ueq, Uanis(C860) \\sim Ueq, Uanis(C3FA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S01J, C107, C283, C253, C218, C193, C884
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C30, C342, C281, C148, C132, C296, S023
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01Z, C144, C385, C225, C201, C256, C170
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0EA, C270, C1EA, C415, C172, C288, S01X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01W, C106, C272, C420, C564, C800, C2FA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S021, C3AA, C33, C279, C8BA, C4AA, C9CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01H, C2CA, C394, C356, C3CA, C123, C298
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S45, C192, C408, C169, C1FA, C276, C261
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01O, C139, C227, C8AA, C358, C360, C189
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S019, C320, C110, C183, C196, C195, C250
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01S, C152, C120, C96, C151, C491, C3BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01Q, C381, C232, C185, C9DA, C395, C335
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01Q, C0BA, C389, C1BA, C291, C609, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01F, C39, C6FA, C7FA, C154, C732, C8CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01Y, C3EA, C373, C621, C315, C752, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01V, C157, C678, C430, C149, C754, C566
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01T, C88, C184, C73, C113, C318, C7AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01D, C6EA, C7EA, C357, C659, C202, C590
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01E, C115, C5FA, C4FA, C748, C215, C341
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01K, C0DA, C259, C1DA, C226, C269, C506
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01L, C9AA, C234, C109, C5CA, C239, C4CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01I, C4EA, C655, C473, C238, C5EA, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3, C38, C418, C707, C249, C150, C2EA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01M, C141, C8EA, C0FA, C359, C9EA, C235
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S020, C9BA, C4BA, C1CA, C223, C229, C295
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01P, C58, C211, C124, C136, C209, C0CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01G, C104, C114, C158, C2BA, C367, C125
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01R, C175, C56, C539, C405, C306, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01U, C275, C162, C216, C6BA, C246, C177
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01N, C99, C2AA, C4DA, C5DA, C268, C224
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01N, C0AA, C1AA, C8DA, C7DA, C198, C3DA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S022, C36, C495, C955, C575, C860, C3FA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Ternary CH refined with riding coordinates:
 C88(H88), C104(H104), C115(H115), C144(H144), C152(H152), C157(H157),
 C9BA(H9BA), C165(H165), C320(H320), C3AA(H3AA), C38(H38), C30(H30), C139(H139),
  C9AA(H9AA), C0DA(H0DA), C0EA(H0EA), C3EA(H3EA), C107(H107), C4EA(H4EA),
 C6EA(H6EA), C141(H141), C2CA(H2CA), C192(H192), C106(H106), C36(H36), C58(H58),
  C175(H175), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73C,H73D), C96(H96A,H96B), C110(H11E,H11F), C113(H11G,H11H), C114(H11A,
 H11B), C118(H11C,H11D), C120(H12E,H12F), C125(H12A,H12B), C151(H15G,H15H),
 C164(H16A,H16B), C170(H17C,H17D), C179(H17A,H17B), C181(H18I,H18J), C183(H18A,
 H18B), C184(H18C,H18D), C195(H19A,H19B), C7AA(H7AA,H7AB), C196(H19C,H19D),
 C158(H15A,H15B), C2BA(H2BA,H2BB), C8BA(H8BA,H8BB), C250(H25C,H25D), C279(H27A,
 H27B), C229(H22A,H22B), C201(H20E,H20F), C225(H22G,H22H), C256(H25E,H25F),
 C6CA(H6CA,H6CB), C7CA(H7CA,H7CB), C258(H25G,H25H), C188(H18E,H18F), C2DA(H2DA,
 H2DB), C329(H32A,H32B), C156(H15I,H15J), C5BA(H5BA,H5BB), C6DA(H6DA,H6DB),
 C318(H31C,H31D), C385(H38A,H38B), C33(H33A,H33B), C4AA(H4AA,H4AB), C9CA(H9CA,
 H9CB), C8AA(H8AA,H8AB), C227(H22I,H22J), C358(H35E,H35F), C360(H36C,H36D),
 C189(H18G,H18H), C3BA(H3BA,H3BB), C295(H29A,H29B), C1CA(H1CA,H1CB), C223(H22C,
 H22D), C4BA(H4BA,H4BB), C4CA(H4CA,H4CB), C234(H23A,H23B), C109(H10A,H10B),
 C5CA(H5CA,H5CB), C239(H23C,H23D), C259(H25A,H25B), C226(H22E,H22F), C1DA(H1DA,
 H1DB), C269(H26A,H26B), C506(H50A,H50B), C172(H17E,H17F), C1EA(H1EA,H1EB),
 C270(H27C,H27D), C288(H28A,H28B), C415(H41C,H41D), C132(H13C,H13D), C148(H14C,
 H14D), C281(H28C,H28D), C296(H29C,H29D), C342(H34C,H34D), C491(H49A,H49B),
 C678(H67A,H67B), C149(H14A,H14B), C754(H75A,H75B), C430(H43A,H43B), C566(H56A,
 H56B), C2EA(H2EA,H2EB), C418(H41A,H41B), C150(H15C,H15D), C249(H24A,H24B),
 C707(H70A,H70B), C77(H77A,H77B), C373(H37A,H37B), C621(H62A,H62B), C752(H75C,
 H75D), C315(H31A,H31B), C367(H36A,H36B), C218(H21E,H21F), C283(H28E,H28F),
 C193(H19E,H19F), C884(H88A,H88B), C253(H25I,H25J), C94(H94A,H94B), C5EA(H5EA,
 H5EB), C238(H23E,H23F), C473(H47A,H47B), C655(H65A,H65B), C7EA(H7EA,H7EB),
 C202(H20A,H20B), C357(H35A,H35B), C590(H59A,H59B), C659(H65C,H65D), C9EA(H9EA,
 H9EB), C0FA(H0FA,H0FB), C235(H23G,H23H), C8EA(H8EA,H8EB), C359(H35C,H35D),
 C3CA(H3CA,H3CB), C298(H29E,H29F), C356(H35G,H35H), C394(H39A,H39B), C123(H12G,
 H12H), C169(H16C,H16D), C1FA(H1FA,H1FB), C261(H26C,H26D), C276(H27E,H27F),
 C408(H40C,H40D), C2FA(H2FA,H2FB), C272(H27G,H27H), C420(H42A,H42B), C564(H56E,
 H56F), C800(H80A,H80B), C3FA(H3FA,H3FB), C495(H49C,H49D), C575(H57A,H57B),
 C860(H86A,H86B), C955(H95A,H95B), C215(H21A,H21B), C5FA(H5FA,H5FB), C341(H34A,
 H34B), C4FA(H4FA,H4FB), C748(H74A,H74B), C124(H12C,H12D), C136(H13A,H13B),
 C0CA(H0CA,H0CB), C209(H20C,H20D), C211(H21C,H21D), C306(H30A,H30B), C405(H40A,
 H40B), C539(H53A,H53B), C56(H56C,H56D), C82(H82A,H82B), C154(H15E,H15F),
 C7FA(H7FA,H7FB), C8CA(H8CA,H8CB), C6FA(H6FA,H6FB), C732(H73A,H73B)
6.c Aromatic/amide H refined with riding coordinates:
 C397(H397), C490(H490), C199(H199), C159(H159), C171(H171), C3DA(H3DA),
 C198(H198), C7DA(H7DA), C8DA(H8DA), C1AA(H1AA), C2AA(H2AA), C4DA(H4DA),
 C5DA(H5DA), C268(H268), C224(H224), C232(H232), C185(H185), C9DA(H9DA),
 C395(H395), C335(H335), C162(H162), C216(H216), C6BA(H6BA), C246(H246),
 C177(H177), C387(H387), C219(H219), C5AA(H5AA), C274(H274), C375(H375),
 C143(H143), C339(H339), C285(H285), C7BA(H7BA), C493(H493), C117(H117),
 C609(H609), C291(H291), C1BA(H1BA), C389(H389)
6.d Fitted hexagon refined as free rotating group:
 C166(C397,C490,C199,C159,C171), C0AA(C3DA,C198,C7DA,C8DA,C1AA), C99(C2AA,C4DA,
 C5DA,C268,C224), C232(C185,C9DA,C395,C335,C381), C275(C162,C216,C6BA,C246,
 C177), C200(C387,C219,C5AA,C274,C375), C6AA(C143,C339,C285,C7BA,C493),
 C0BA(C117,C609,C291,C1BA,C389)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.52100(12) 0.7558(2) 0.38539(9) 0.1063(9) Uani 1 1 d . . . . .
Au02 Au 0.42057(11) 0.9178(2) 0.38361(9) 0.1073(9) Uani 1 1 d . . . . .
Au03 Au 0.67787(12) 0.3382(2) 0.60241(9) 0.1070(9) Uani 1 1 d . . . . .
Au04 Au 0.43364(11) 0.7564(2) 0.37702(9) 0.1068(9) Uani 1 1 d . . . . .
Au05 Au 0.55262(11) 0.8387(2) 0.43253(9) 0.1057(9) Uani 1 1 d . . . . .
Au06 Au 0.45711(11) 0.8297(2) 0.41828(9) 0.1068(9) Uani 1 1 d . . . . .
Au07 Au 0.61274(11) 0.2498(2) 0.64005(9) 0.1069(9) Uani 1 1 d . . . . .
Au08 Au 0.57281(11) 0.8510(2) 0.36008(9) 0.1059(9) Uani 1 1 d . . . . .
Au09 Au 0.51382(11) 0.9198(2) 0.38802(9) 0.1052(9) Uani 1 1 d . . . . .
Au0A Au 0.77355(11) 0.3233(2) 0.61655(9) 0.1064(9) Uani 1 1 d . . . . .
Au0B Au 0.70879(12) 0.2488(2) 0.64959(9) 0.1066(9) Uani 1 1 d . . . . .
Au0C Au 0.61855(12) 0.7460(2) 0.39496(10) 0.1077(9) Uani 1 1 d . . . . .
Au0D Au 0.47378(11) 0.6565(2) 0.41377(9) 0.1073(9) Uani 1 1 d . . . . .
Au0E Au 0.52114(12) 0.5928(2) 0.37765(9) 0.1082(9) Uani 1 1 d . . . . .
Au0F Au 0.55594(11) 0.6566(2) 0.41869(9) 0.1080(9) Uani 1 1 d . . . . .
Au0G Au 0.75489(11) 0.1499(2) 0.61980(10) 0.1092(9) Uani 1 1 d . . . . .
Au0H Au 0.81024(12) 0.4054(2) 0.65202(10) 0.1107(9) Uani 1 1 d . . . . .
Au0I Au 0.71866(12) 0.4109(2) 0.64806(10) 0.1114(10) Uani 1 1 d . . . . .
Au0J Au 0.79641(12) 0.2446(2) 0.65682(9) 0.1087(10) Uani 1 1 d . . . . .
Au0K Au 0.65884(11) 0.3451(2) 0.67613(9) 0.1093(10) Uani 1 1 d . . . . .
Au0L Au 0.84968(11) 0.2035(2) 0.61387(9) 0.1106(9) Uani 1 1 d . . . . .
Au0M Au 0.62683(12) 0.5884(2) 0.38809(10) 0.1117(10) Uani 1 1 d . . . . .
Au0N Au 0.38130(11) 0.7095(2) 0.42054(10) 0.1107(10) Uani 1 1 d . . . . .
Au0O Au 0.67304(12) 0.1567(2) 0.61458(10) 0.1123(10) Uani 1 1 d . . . . .
Au0P Au 0.58658(12) 0.6763(2) 0.35503(9) 0.1084(9) Uani 1 1 d . . . . .
Au0Q Au 0.36972(12) 0.9047(2) 0.42879(10) 0.1122(10) Uani 1 1 d . . . . .
Au0R Au 0.44930(11) 1.0263(2) 0.42194(10) 0.1111(10) Uani 1 1 d . . . . .
Au0S Au 0.86181(12) 0.3958(2) 0.60706(10) 0.1135(10) Uani 1 1 d . . . . .
Au0T Au 0.48945(13) 0.6648(2) 0.33310(10) 0.1124(10) Uani 1 1 d . . . . .
Au0U Au 0.73881(12) 0.3262(3) 0.68991(9) 0.1108(10) Uani 1 1 d . . . . .
Au0V Au 0.49232(12) 0.8410(2) 0.34578(10) 0.1109(10) Uani 1 1 d . . . . .
Au0W Au 0.78234(12) 0.5181(2) 0.61440(10) 0.1154(10) Uani 1 1 d . . . . .
Au0X Au 0.64204(13) 0.1703(2) 0.67907(10) 0.1145(10) Uani 1 1 d . . . . .
Au0Y Au 0.66258(12) 0.7600(2) 0.34387(10) 0.1159(11) Uani 1 1 d . . . . .
Au0Z Au 0.57928(13) 0.4412(2) 0.37837(10) 0.1156(11) Uani 1 1 d . . . . .
Au10 Au 0.73998(13) 0.1515(3) 0.69959(10) 0.1188(11) Uani 1 1 d . . . . .
Au11 Au 0.65323(12) 0.6390(2) 0.43739(11) 0.1174(11) Uani 1 1 d . . . . .
Au12 Au 0.70825(12) 0.6617(2) 0.38734(11) 0.1191(11) Uani 1 1 d . . . . .
Au13 Au 0.70625(13) 0.0838(2) 0.65506(10) 0.1169(11) Uani 1 1 d . . . . .
Au14 Au 0.56821(13) 0.2671(3) 0.69019(10) 0.1186(11) Uani 1 1 d . . . . .
Au15 Au 0.60240(13) 0.0904(2) 0.64355(10) 0.1177(11) Uani 1 1 d . . . . .
Au16 Au 0.57629(13) 0.1448(3) 0.59443(11) 0.1202(11) Uani 1 1 d . . . . .
Au17 Au 0.52323(13) 0.1722(3) 0.64422(11) 0.1232(12) Uani 1 1 d . . . . .
Au18 Au 0.64767(14) -0.0615(3) 0.65333(11) 0.1253(12) Uani 1 1 d . . . . .
S019 S 0.7355(6) 0.3078(13) 0.5792(3) 0.101(5) Uani 1 1 d D U . . .
S01A S 0.6776(8) 0.1540(14) 0.7160(4) 0.120(6) Uani 1 1 d . . . . .
P01B P 0.8483(7) 0.4955(14) 0.6740(4) 0.108(6) Uani 1 1 d D . . . .
S01D S 0.5525(7) 0.6819(15) 0.3172(4) 0.117(6) Uani 1 1 d . U . . .
S01E S 0.4964(7) 0.8124(12) 0.4560(4) 0.111(6) Uani 1 1 d D U . . .
S01F S 0.4231(6) 0.6687(11) 0.3443(5) 0.105(5) Uani 1 1 d D U . . .
S01G S 0.4975(7) 1.0624(11) 0.3942(4) 0.103(5) Uani 1 1 d . U . . .
S01H S 0.6021(7) 0.3847(16) 0.6999(4) 0.116(6) Uani 1 1 d D U . . .
S01I S 0.4010(7) 1.0023(16) 0.4526(6) 0.126(7) Uani 1 1 d . U . . .
S01J S 0.5854(8) -0.0514(13) 0.6367(6) 0.145(8) Uani 1 1 d D U . . .
S01K S 0.4192(7) 0.6055(15) 0.4365(4) 0.115(6) Uani 1 1 d . U . . .
S01L S 0.3339(8) 0.8040(14) 0.4079(5) 0.124(6) Uani 1 1 d . U . . .
S01M S 0.7175(7) 0.6782(14) 0.4290(6) 0.125(7) Uani 1 1 d D U . . .
P01N P 0.7634(7) 0.3641(16) 0.7278(5) 0.113(5) Uani 1 1 d D U . . .
S01O S 0.8105(8) 0.1010(16) 0.5991(5) 0.128(7) Uani 1 1 d D U . . .
S01P S 0.6141(7) 0.8741(13) 0.4166(4) 0.112(5) Uani 1 1 d D U . . .
P01Q P 0.4690(7) 0.8884(15) 0.3089(4) 0.116(5) Uani 1 1 d D U . . .
S01R S 0.6313(5) 0.8827(15) 0.3368(4) 0.109(6) Uani 1 1 d D U . . .
S01S S 0.6161(7) 0.3751(15) 0.6197(5) 0.120(6) Uani 1 1 d D U . . .
S01T S 0.8965(7) 0.2964(14) 0.6280(5) 0.121(6) Uani 1 1 d . U . . .
P01U P 0.3833(8) 1.0129(15) 0.3627(5) 0.120(6) Uani 1 1 d D U . . .
S01V S 0.6436(7) 0.4459(13) 0.3925(5) 0.122(6) Uani 1 1 d D U . . .
S01W S 0.5124(8) 0.1866(13) 0.6038(6) 0.131(8) Uani 1 1 d D U . . .
S01X S 0.7316(7) 0.5510(13) 0.6424(5) 0.115(5) Uani 1 1 d . U . . .
S01Y S 0.6993(9) 0.6402(16) 0.3485(8) 0.162(11) Uani 1 1 d D U . . .
S01Z S 0.8281(8) 0.4928(14) 0.5840(7) 0.137(9) Uani 1 1 d D U . . .
S020 S 0.5923(9) 0.5923(16) 0.4519(6) 0.136(7) Uani 1 1 d . U . . .
S021 S 0.5289(7) 0.1528(18) 0.6864(5) 0.130(7) Uani 1 1 d D U . . .
S022 S 0.8088(10) 0.1562(19) 0.6917(5) 0.149(9) Uani 1 1 d D U . . .
S023 S 0.7147(9) -0.0542(16) 0.6671(5) 0.132(7) Uani 1 1 d D U . . .
S45 S 0.6367(8) 0.100(2) 0.5832(7) 0.151(9) Uani 1 1 d D U . . .
S3 S 0.5152(7) 0.4495(12) 0.3687(4) 0.117(6) Uani 1 1 d D U . . .
Cl13 Cl 0.5789(12) 0.356(2) 0.4717(10) 0.207(18) Uani 1 1 d . . . . .
Cl31 Cl 0.6646(8) 0.373(3) 0.4674(10) 0.22(2) Uani 1 1 d . . . . .
C73 C 0.9754(19) 0.247(4) 0.5721(14) 0.124(11) Uani 1 1 d D U . . .
H73C H 0.971158 0.228292 0.555180 0.149 Uiso 1 1 calc R . . . .
H73D H 0.988493 0.203201 0.581441 0.149 Uiso 1 1 calc R . . . .
C88 C 0.9477(19) 0.277(5) 0.6110(11) 0.123(10) Uani 1 1 d D U . . .
H88 H 0.961634 0.227154 0.616976 0.147 Uiso 1 1 calc R . . . .
C96 C 0.5661(15) 0.405(4) 0.5520(7) 0.106(13) Uani 1 1 d D U . . .
H96A H 0.575347 0.433347 0.537106 0.128 Uiso 1 1 calc R . . . .
H96B H 0.563598 0.346572 0.547863 0.128 Uiso 1 1 calc R . . . .
C104 C 0.5355(14) 1.114(4) 0.4131(10) 0.101(13) Uani 1 1 d D U . . .
H104 H 0.524187 1.169431 0.416630 0.121 Uiso 1 1 calc R . . . .
C110 C 0.775(3) 0.365(4) 0.5402(16) 0.14(2) Uani 1 1 d D U . . .
H11E H 0.800110 0.357670 0.549642 0.165 Uiso 1 1 calc R . . . .
H11F H 0.768939 0.313651 0.531672 0.165 Uiso 1 1 calc R . . . .
C113 C 1.0021(18) 0.324(5) 0.5722(11) 0.124(11) Uani 1 1 d D U . . .
H11G H 1.026677 0.316145 0.562451 0.149 Uiso 1 1 calc R . . . .
H11H H 0.987396 0.372055 0.565940 0.149 Uiso 1 1 calc R . . . .
C114 C 0.546(2) 1.077(4) 0.4384(9) 0.116(16) Uani 1 1 d D U . . .
H11A H 0.559295 1.024672 0.436224 0.139 Uiso 1 1 calc R . . . .
H11B H 0.520574 1.067966 0.447656 0.139 Uiso 1 1 calc R . . . .
C115 C 0.4843(17) 0.898(2) 0.4753(8) 0.118(13) Uani 1 1 d D U . . .
H115 H 0.471451 0.942552 0.465860 0.142 Uiso 1 1 calc R . . . .
C118 C 0.412(2) 1.081(4) 0.3422(15) 0.11(2) Uani 1 1 d D U . . .
H11C H 0.394490 1.100875 0.329178 0.131 Uiso 1 1 calc R . . . .
H11D H 0.421561 1.128365 0.351735 0.131 Uiso 1 1 calc R . . . .
C120 C 0.5986(12) 0.414(5) 0.5719(7) 0.124(17) Uani 1 1 d D U . . .
H12E H 0.623041 0.383640 0.567354 0.148 Uiso 1 1 calc R . . . .
H12F H 0.605705 0.471935 0.574177 0.148 Uiso 1 1 calc R . . . .
C125 C 0.5757(17) 1.130(4) 0.3998(10) 0.101(12) Uani 1 1 d D U . . .
H12A H 0.569950 1.161995 0.384916 0.121 Uiso 1 1 calc R . . . .
H12B H 0.586673 1.077309 0.394586 0.121 Uiso 1 1 calc R . . . .
C144 C 0.8590(13) 0.582(2) 0.5815(10) 0.116(15) Uani 1 1 d D U . . .
H144 H 0.867751 0.604284 0.597663 0.139 Uiso 1 1 calc R . . . .
C151 C 0.5240(15) 0.437(5) 0.5586(8) 0.113(17) Uani 1 1 d D U . . .
H15G H 0.504480 0.417652 0.546341 0.135 Uiso 1 1 calc R . . . .
H15H H 0.524307 0.497406 0.557790 0.135 Uiso 1 1 calc R . . . .
C152 C 0.5797(9) 0.379(4) 0.5953(5) 0.129(17) Uani 1 1 d D U . . .
H152 H 0.569802 0.322618 0.591964 0.154 Uiso 1 1 calc R . . . .
C164 C 0.452(2) 1.037(4) 0.3296(13) 0.097(18) Uani 1 1 d D U . . .
H16A H 0.467391 1.076606 0.319869 0.116 Uiso 1 1 calc R . . . .
H16B H 0.469116 1.011744 0.341923 0.116 Uiso 1 1 calc R . . . .
C166 C 0.3486(18) 0.955(4) 0.3429(12) 0.135(12) Uani 1 1 d . U . . .
C397 C 0.322(2) 0.998(3) 0.3282(13) 0.136(12) Uani 1 1 d G U . . .
H397 H 0.323401 1.055144 0.327317 0.163 Uiso 1 1 calc R . . . .
C490 C 0.2933(18) 0.956(4) 0.3147(12) 0.136(12) Uani 1 1 d G U . . .
H490 H 0.275144 0.985099 0.304660 0.163 Uiso 1 1 calc R . . . .
C199 C 0.2913(18) 0.872(4) 0.3160(12) 0.136(12) Uani 1 1 d G U . . .
H199 H 0.271676 0.843415 0.306756 0.163 Uiso 1 1 calc R . . . .
C159 C 0.318(2) 0.829(3) 0.3307(14) 0.136(12) Uani 1 1 d G U . . .
H159 H 0.316464 0.771776 0.331509 0.163 Uiso 1 1 calc R . . . .
C171 C 0.3465(18) 0.871(4) 0.3441(12) 0.136(12) Uani 1 1 d G U . . .
H171 H 0.364721 0.841820 0.354167 0.163 Uiso 1 1 calc R . . . .
C170 C 0.8941(14) 0.562(2) 0.5643(11) 0.113(14) Uani 1 1 d D U . . .
H17C H 0.912120 0.522139 0.571940 0.135 Uiso 1 1 calc R . . . .
H17D H 0.883860 0.539357 0.548812 0.135 Uiso 1 1 calc R . . . .
C179 C 0.4302(19) 0.969(4) 0.3121(15) 0.10(2) Uani 1 1 d D U . . .
H17A H 0.423209 0.992309 0.295972 0.125 Uiso 1 1 calc R . . . .
H17B H 0.405670 0.947282 0.319771 0.125 Uiso 1 1 calc R . . . .
C181 C 0.6196(13) 0.380(3) 0.4525(10) 0.066(11) Uani 1 1 d . U . . .
H18I H 0.619700 0.342642 0.438376 0.079 Uiso 1 1 calc R . . . .
H18J H 0.616099 0.435939 0.446233 0.079 Uiso 1 1 calc R . . . .
C183 C 0.7804(17) 0.435(5) 0.5214(12) 0.15(2) Uani 1 1 d D U . . .
H18A H 0.790845 0.483885 0.529629 0.177 Uiso 1 1 calc R . . . .
H18B H 0.799678 0.418421 0.508618 0.177 Uiso 1 1 calc R . . . .
C184 C 0.9349(14) 0.270(5) 0.5840(12) 0.120(10) Uani 1 1 d D U . . .
H18C H 0.914710 0.226630 0.581577 0.144 Uiso 1 1 calc R . . . .
H18D H 0.924443 0.321818 0.577589 0.144 Uiso 1 1 calc R . . . .
C195 C 0.7011(15) 0.428(5) 0.5478(12) 0.117(18) Uani 1 1 d D U . . .
H19A H 0.684225 0.387047 0.539672 0.140 Uiso 1 1 calc R . . . .
H19B H 0.685736 0.452051 0.561491 0.140 Uiso 1 1 calc R . . . .
C0AA C 0.7903(15) 0.288(3) 0.7456(10) 0.113(10) Uani 1 1 d . U . . .
C3DA C 0.7678(11) 0.226(4) 0.7557(11) 0.116(10) Uani 1 1 d G U . . .
H3DA H 0.739576 0.224301 0.753448 0.139 Uiso 1 1 calc R . . . .
C198 C 0.7865(16) 0.165(3) 0.7692(12) 0.121(11) Uani 1 1 d G U . . .
H198 H 0.771051 0.122270 0.776103 0.145 Uiso 1 1 calc R . . . .
C7DA C 0.8277(16) 0.167(3) 0.7725(12) 0.125(11) Uani 1 1 d G U . . .
H7DA H 0.840466 0.125265 0.781707 0.150 Uiso 1 1 calc R . . . .
C8DA C 0.8502(12) 0.229(4) 0.7624(12) 0.123(11) Uani 1 1 d G U . . .
H8DA H 0.878407 0.230291 0.764656 0.148 Uiso 1 1 calc R . . . .
C1AA C 0.8315(15) 0.290(3) 0.7489(11) 0.117(10) Uani 1 1 d G U . . .
H1AA H 0.846933 0.332323 0.742001 0.140 Uiso 1 1 calc R . . . .
C7AA C 0.973(2) 0.354(4) 0.6141(14) 0.124(11) Uani 1 1 d D U . . .
H7AA H 0.959830 0.402520 0.607130 0.148 Uiso 1 1 calc R . . . .
H7AB H 0.979456 0.364763 0.631501 0.148 Uiso 1 1 calc R . . . .
C196 C 0.739(2) 0.453(6) 0.5098(11) 0.125(19) Uani 1 1 d D U . . .
H19C H 0.726136 0.401858 0.504536 0.150 Uiso 1 1 calc R . . . .
H19D H 0.742272 0.488596 0.495449 0.150 Uiso 1 1 calc R . . . .
C158 C 0.573(2) 1.137(5) 0.4525(10) 0.127(17) Uani 1 1 d D U . . .
H15A H 0.561003 1.191868 0.452526 0.153 Uiso 1 1 calc R . . . .
H15B H 0.575774 1.118751 0.469635 0.153 Uiso 1 1 calc R . . . .
C2BA C 0.6146(18) 1.139(7) 0.4401(14) 0.16(2) Uani 1 1 d D U . . .
H2BA H 0.625831 1.083838 0.439000 0.190 Uiso 1 1 calc R . . . .
H2BB H 0.633196 1.173350 0.449723 0.190 Uiso 1 1 calc R . . . .
C157 C 0.6845(9) 0.433(2) 0.3715(6) 0.137(11) Uani 1 1 d D U . . .
H157 H 0.703202 0.479878 0.371662 0.165 Uiso 1 1 calc R . . . .
C8BA C 0.4460(17) 0.203(4) 0.7390(8) 0.125(11) Uani 1 1 d D U . . .
H8BA H 0.448733 0.204397 0.756933 0.150 Uiso 1 1 calc R . . . .
H8BB H 0.427039 0.159402 0.734436 0.150 Uiso 1 1 calc R . . . .
C250 C 0.713(2) 0.496(5) 0.5294(12) 0.14(2) Uani 1 1 d D U . . .
H25C H 0.688944 0.519984 0.521904 0.172 Uiso 1 1 calc R . . . .
H25D H 0.728470 0.538906 0.537678 0.172 Uiso 1 1 calc R . . . .
C279 C 0.4869(13) 0.190(4) 0.7266(10) 0.122(10) Uani 1 1 d D U . . .
H27A H 0.500797 0.142965 0.733860 0.146 Uiso 1 1 calc R . . . .
H27B H 0.503992 0.238865 0.728821 0.146 Uiso 1 1 calc R . . . .
C9BA C 0.572(3) 0.620(4) 0.4838(14) 0.143(11) Uani 1 1 d D U . . .
H9BA H 0.543730 0.608756 0.488429 0.172 Uiso 1 1 calc R . . . .
C229 C 0.587(2) 0.740(3) 0.5100(14) 0.145(13) Uani 1 1 d D U . . .
H22A H 0.597071 0.796561 0.510682 0.175 Uiso 1 1 calc R . . . .
H22B H 0.559542 0.738289 0.516139 0.175 Uiso 1 1 calc R . . . .
C201 C 0.8883(15) 0.699(3) 0.5455(9) 0.111(15) Uani 1 1 d D U . . .
H20E H 0.902496 0.749684 0.540751 0.134 Uiso 1 1 calc R . . . .
H20F H 0.878185 0.672702 0.530542 0.134 Uiso 1 1 calc R . . . .
C225 C 0.8532(14) 0.720(2) 0.5628(12) 0.110(15) Uani 1 1 d D U . . .
H22G H 0.835261 0.759974 0.555123 0.132 Uiso 1 1 calc R . . . .
H22H H 0.863485 0.742336 0.578249 0.132 Uiso 1 1 calc R . . . .
C256 C 0.9169(10) 0.642(3) 0.5593(9) 0.103(12) Uani 1 1 d D U . . .
H25E H 0.940986 0.631032 0.549322 0.123 Uiso 1 1 calc R . . . .
H25F H 0.925425 0.667086 0.574836 0.123 Uiso 1 1 calc R . . . .
Cl6 Cl 0.4796(13) 0.332(2) 0.5025(6) 0.186(14) Uani 1 1 d D . . . .
Cl16 Cl 0.5041(13) 0.203(2) 0.5353(8) 0.189(14) Uani 1 1 d D . . . .
C6CA C 0.495(5) 0.224(8) 0.503(3) 0.21(6) Uani 1 1 d D U . . .
H6CA H 0.474314 0.188883 0.496071 0.251 Uiso 1 1 calc R . . . .
H6CB H 0.520317 0.216802 0.493201 0.251 Uiso 1 1 calc R . . . .
C165 C 0.669(2) 0.043(7) 0.7265(16) 0.140(12) Uani 1 1 d D U . . .
H165 H 0.674544 0.001183 0.713724 0.168 Uiso 1 1 calc R . . . .
C7CA C 0.626(2) 0.045(5) 0.736(2) 0.140(12) Uani 1 1 d D U . . .
H7CA H 0.607070 0.053155 0.722462 0.168 Uiso 1 1 calc R . . . .
H7CB H 0.622609 0.090847 0.747685 0.168 Uiso 1 1 calc R . . . .
C258 C 0.616(3) -0.036(6) 0.7494(19) 0.141(12) Uani 1 1 d D U . . .
H25G H 0.607022 -0.074668 0.736717 0.169 Uiso 1 1 calc R . . . .
H25H H 0.591916 -0.024963 0.759765 0.169 Uiso 1 1 calc R . . . .
C188 C 0.647(2) -0.080(6) 0.7656(18) 0.140(12) Uani 1 1 d D U . . .
H18E H 0.645556 -0.060281 0.782648 0.169 Uiso 1 1 calc R . . . .
H18F H 0.642015 -0.139523 0.765543 0.169 Uiso 1 1 calc R . . . .
C2DA C 0.687(3) -0.059(5) 0.754(2) 0.140(12) Uani 1 1 d D U . . .
H2DA H 0.709173 -0.081117 0.763886 0.168 Uiso 1 1 calc R . . . .
H2DB H 0.688866 -0.086017 0.737545 0.168 Uiso 1 1 calc R . . . .
C329 C 0.694(3) 0.033(5) 0.7501(17) 0.140(12) Uani 1 1 d D U . . .
H32A H 0.683672 0.065774 0.763764 0.168 Uiso 1 1 calc R . . . .
H32B H 0.723016 0.046423 0.747481 0.168 Uiso 1 1 calc R . . . .
C99 C 0.7242(13) 0.405(3) 0.7484(9) 0.105(9) Uani 1 1 d . U . . .
C2AA C 0.6907(16) 0.441(3) 0.7382(7) 0.113(10) Uani 1 1 d G U . . .
H2AA H 0.687483 0.442414 0.720982 0.135 Uiso 1 1 calc R . . . .
C4DA C 0.6620(13) 0.477(3) 0.7531(10) 0.118(10) Uani 1 1 d G U . . .
H4DA H 0.639176 0.502025 0.746153 0.142 Uiso 1 1 calc R . . . .
C5DA C 0.6668(13) 0.475(3) 0.7783(9) 0.115(10) Uani 1 1 d G U . . .
H5DA H 0.647208 0.499678 0.788528 0.138 Uiso 1 1 calc R . . . .
C268 C 0.7003(15) 0.439(3) 0.7885(7) 0.111(10) Uani 1 1 d G U . . .
H268 H 0.703547 0.437719 0.805733 0.133 Uiso 1 1 calc R . . . .
C224 C 0.7290(12) 0.403(3) 0.7736(9) 0.109(10) Uani 1 1 d G U . . .
H224 H 0.751854 0.378108 0.780562 0.131 Uiso 1 1 calc R . . . .
C156 C 0.8252(19) 0.556(4) 0.6957(13) 0.097(18) Uani 1 1 d D U . . .
H15I H 0.843653 0.564050 0.709651 0.116 Uiso 1 1 calc R . . . .
H15J H 0.819350 0.609883 0.688577 0.116 Uiso 1 1 calc R . . . .
C5BA C 0.784(2) 0.515(4) 0.7054(14) 0.10(2) Uani 1 1 d D U . . .
H5BA H 0.767867 0.494670 0.691544 0.124 Uiso 1 1 calc R . . . .
H5BB H 0.767845 0.555234 0.714582 0.124 Uiso 1 1 calc R . . . .
C6DA C 0.798(3) 0.441(5) 0.723(2) 0.14(3) Uani 1 1 d D U . . .
H6DA H 0.805311 0.464269 0.738987 0.170 Uiso 1 1 calc R . . . .
H6DB H 0.822409 0.416782 0.715889 0.170 Uiso 1 1 calc R . . . .
C232 C 0.5477(16) 0.933(3) 0.2983(9) 0.122(10) Uani 1 1 d . U . . .
H232 H 0.555010 0.902580 0.312365 0.146 Uiso 1 1 calc R . . . .
C185 C 0.5770(12) 0.972(4) 0.2846(11) 0.126(11) Uani 1 1 d G U . . .
H185 H 0.604324 0.968193 0.289358 0.151 Uiso 1 1 calc R . . . .
C9DA C 0.5664(14) 1.016(3) 0.2640(10) 0.128(11) Uani 1 1 d G U . . .
H9DA H 0.586410 1.042524 0.254681 0.154 Uiso 1 1 calc R . . . .
C395 C 0.5265(16) 1.021(4) 0.2571(9) 0.123(11) Uani 1 1 d G U . . .
H395 H 0.519181 1.051244 0.243010 0.147 Uiso 1 1 calc R . . . .
C335 C 0.4972(12) 0.982(3) 0.2708(10) 0.121(11) Uani 1 1 d G U . . .
H335 H 0.469866 0.985632 0.266017 0.145 Uiso 1 1 calc R . . . .
C381 C 0.5078(14) 0.938(2) 0.2914(8) 0.116(10) Uani 1 1 d DG U . . .
C275 C 0.3541(17) 1.083(4) 0.3814(13) 0.133(11) Uani 1 1 d . U . . .
C162 C 0.3633(15) 1.165(4) 0.3835(13) 0.131(12) Uani 1 1 d G U . . .
H162 H 0.387964 1.184593 0.377386 0.157 Uiso 1 1 calc R . . . .
C216 C 0.3364(19) 1.217(3) 0.3946(13) 0.137(12) Uani 1 1 d G U . . .
H216 H 0.342699 1.273320 0.396081 0.164 Uiso 1 1 calc R . . . .
C6BA C 0.3003(17) 1.188(4) 0.4036(13) 0.134(12) Uani 1 1 d G U . . .
H6BA H 0.281904 1.224055 0.411238 0.160 Uiso 1 1 calc R . . . .
C246 C 0.2911(15) 1.106(4) 0.4015(13) 0.137(12) Uani 1 1 d G U . . .
H246 H 0.266375 1.086062 0.407699 0.164 Uiso 1 1 calc R . . . .
C177 C 0.3179(19) 1.053(3) 0.3904(14) 0.132(12) Uani 1 1 d G U . . .
H177 H 0.311640 0.997335 0.389003 0.158 Uiso 1 1 calc R . . . .
C200 C 0.8797(15) 0.561(3) 0.6574(11) 0.120(10) Uani 1 1 d . U . . .
C387 C 0.9179(17) 0.536(3) 0.6511(12) 0.120(10) Uani 1 1 d G U . . .
H387 H 0.927158 0.483910 0.656211 0.144 Uiso 1 1 calc R . . . .
C219 C 0.9427(13) 0.586(4) 0.6374(12) 0.120(10) Uani 1 1 d G U . . .
H219 H 0.968819 0.568155 0.633065 0.144 Uiso 1 1 calc R . . . .
C5AA C 0.9292(15) 0.662(3) 0.6299(11) 0.120(10) Uani 1 1 d G U . . .
H5AA H 0.946081 0.695787 0.620477 0.144 Uiso 1 1 calc R . . . .
C274 C 0.8909(16) 0.687(3) 0.6361(12) 0.120(10) Uani 1 1 d G U . . .
H274 H 0.881684 0.739177 0.631035 0.144 Uiso 1 1 calc R . . . .
C375 C 0.8662(13) 0.637(4) 0.6499(12) 0.120(10) Uani 1 1 d G U . . .
H375 H 0.840023 0.654932 0.654181 0.144 Uiso 1 1 calc R . . . .
C6AA C 0.8864(18) 0.445(4) 0.6907(12) 0.134(12) Uani 1 1 d . U . . .
C143 C 0.8905(18) 0.362(4) 0.6898(12) 0.134(12) Uani 1 1 d G U . . .
H143 H 0.874473 0.330704 0.678870 0.161 Uiso 1 1 calc R . . . .
C339 C 0.918(2) 0.323(3) 0.7049(13) 0.134(12) Uani 1 1 d G U . . .
H339 H 0.920628 0.265381 0.704261 0.161 Uiso 1 1 calc R . . . .
C285 C 0.9413(17) 0.368(4) 0.7209(12) 0.134(12) Uani 1 1 d G U . . .
H285 H 0.960017 0.341332 0.731167 0.161 Uiso 1 1 calc R . . . .
C7BA C 0.9373(18) 0.452(4) 0.7218(12) 0.134(12) Uani 1 1 d G U . . .
H7BA H 0.953250 0.482607 0.732684 0.160 Uiso 1 1 calc R . . . .
C493 C 0.910(2) 0.491(3) 0.7067(13) 0.134(12) Uani 1 1 d G U . . .
H493 H 0.907094 0.547931 0.707294 0.161 Uiso 1 1 calc R . . . .
C320 C 0.7402(19) 0.389(4) 0.5574(13) 0.13(2) Uani 1 1 d D U . . .
H320 H 0.752258 0.433596 0.567342 0.159 Uiso 1 1 calc R . . . .
C318 C 1.0118(14) 0.333(5) 0.5997(12) 0.126(11) Uani 1 1 d D U . . .
H31C H 1.023190 0.281832 0.605929 0.151 Uiso 1 1 calc R . . . .
H31D H 1.031918 0.376610 0.601980 0.151 Uiso 1 1 calc R . . . .
C385 C 0.8303(9) 0.640(3) 0.5676(12) 0.129(19) Uani 1 1 d D U . . .
H38A H 0.806122 0.650490 0.577527 0.155 Uiso 1 1 calc R . . . .
H38B H 0.821948 0.614580 0.552049 0.155 Uiso 1 1 calc R . . . .
C3AA C 0.4788(11) 0.175(3) 0.6991(10) 0.121(10) Uani 1 1 d D U . . .
H3AA H 0.459952 0.128943 0.696665 0.145 Uiso 1 1 calc R . . . .
C33 C 0.4616(16) 0.255(4) 0.6887(8) 0.121(11) Uani 1 1 d D U . . .
H33A H 0.456822 0.248551 0.670937 0.146 Uiso 1 1 calc R . . . .
H33B H 0.480826 0.299589 0.691125 0.146 Uiso 1 1 calc R . . . .
C4AA C 0.4317(17) 0.286(3) 0.7291(9) 0.127(11) Uani 1 1 d D U . . .
H4AA H 0.452996 0.327171 0.731132 0.152 Uiso 1 1 calc R . . . .
H4AB H 0.407650 0.304229 0.738094 0.152 Uiso 1 1 calc R . . . .
C9CA C 0.4219(14) 0.274(3) 0.7018(9) 0.127(11) Uani 1 1 d D U . . .
H9CA H 0.402655 0.228818 0.699635 0.153 Uiso 1 1 calc DR . . . .
H9CB H 0.409795 0.324038 0.694961 0.153 Uiso 1 1 calc R . . . .
C38 C 0.4852(15) 0.413(3) 0.3937(7) 0.116(9) Uani 1 1 d D U . . .
H38 H 0.457444 0.434670 0.392019 0.139 Uiso 1 1 calc R . . . .
C30 C 0.743(2) -0.096(4) 0.6423(10) 0.150(13) Uani 1 1 d D U . . .
H30 H 0.768557 -0.063909 0.642186 0.180 Uiso 1 1 calc R . . . .
C8AA C 0.830(2) 0.131(4) 0.5254(10) 0.135(17) Uani 1 1 d D U . . .
H8AA H 0.823753 0.189210 0.525084 0.162 Uiso 1 1 calc R . . . .
H8AB H 0.854183 0.121339 0.515104 0.162 Uiso 1 1 calc R . . . .
C227 C 0.8386(17) 0.103(5) 0.5520(13) 0.17(2) Uani 1 1 d D U . . .
H22I H 0.841506 0.042998 0.552590 0.201 Uiso 1 1 calc R . . . .
H22J H 0.863735 0.127567 0.558018 0.201 Uiso 1 1 calc R . . . .
C139 C 0.803(2) 0.130(4) 0.5678(6) 0.134(18) Uani 1 1 d D U . . .
H139 H 0.799832 0.190525 0.566803 0.161 Uiso 1 1 calc R . . . .
C358 C 0.795(3) 0.080(8) 0.5160(13) 0.17(3) Uani 1 1 d D U . . .
H35E H 0.799932 0.021896 0.518600 0.208 Uiso 1 1 calc R . . . .
H35F H 0.790970 0.089998 0.498371 0.208 Uiso 1 1 calc R . . . .
C360 C 0.7569(18) 0.107(7) 0.5303(13) 0.17(3) Uani 1 1 d D U . . .
H36C H 0.751783 0.165560 0.527869 0.204 Uiso 1 1 calc R . . . .
H36D H 0.733238 0.076246 0.524523 0.204 Uiso 1 1 calc R . . . .
C189 C 0.7646(19) 0.089(7) 0.5577(11) 0.16(3) Uani 1 1 d D U . . .
H18G H 0.741253 0.107476 0.567233 0.189 Uiso 1 1 calc R . . . .
H18H H 0.767060 0.029518 0.559886 0.189 Uiso 1 1 calc R . . . .
C3BA C 0.5439(14) 0.434(6) 0.6024(7) 0.15(2) Uani 1 1 d D U . . .
H3BA H 0.551027 0.491651 0.600786 0.182 Uiso 1 1 calc R . . . .
H3BB H 0.535426 0.423072 0.619417 0.182 Uiso 1 1 calc R . . . .
C295 C 0.589(2) 0.708(5) 0.4834(11) 0.143(12) Uani 1 1 d D U . . .
H29A H 0.572996 0.742392 0.472517 0.172 Uiso 1 1 calc R . . . .
H29B H 0.617149 0.707301 0.477461 0.172 Uiso 1 1 calc R . . . .
C1CA C 0.595(3) 0.600(5) 0.5213(15) 0.145(12) Uani 1 1 d D U . . .
H1CA H 0.604564 0.560387 0.533621 0.174 Uiso 1 1 calc R . . . .
H1CB H 0.565541 0.603976 0.522560 0.174 Uiso 1 1 calc R . . . .
C223 C 0.615(3) 0.684(4) 0.5257(13) 0.147(13) Uani 1 1 d D U . . .
H22C H 0.613692 0.699557 0.543127 0.177 Uiso 1 1 calc R . . . .
H22D H 0.642655 0.685278 0.519942 0.177 Uiso 1 1 calc R . . . .
C4BA C 0.607(3) 0.572(4) 0.4953(14) 0.142(12) Uani 1 1 d D U . . .
H4BA H 0.633976 0.592174 0.490277 0.171 Uiso 1 1 calc R . . . .
H4BB H 0.605347 0.512646 0.492934 0.171 Uiso 1 1 calc R . . . .
C9AA C 0.290(2) 0.784(4) 0.4262(10) 0.112(13) Uani 1 1 d D U . . .
H9AA H 0.276262 0.733202 0.420683 0.134 Uiso 1 1 calc R . . . .
C4CA C 0.2638(18) 0.860(4) 0.4204(13) 0.118(15) Uani 1 1 d D U . . .
H4CA H 0.258264 0.863985 0.402674 0.141 Uiso 1 1 calc R . . . .
H4CB H 0.276780 0.910200 0.426050 0.141 Uiso 1 1 calc R . . . .
C234 C 0.2968(17) 0.783(5) 0.4541(10) 0.128(18) Uani 1 1 d D U . . .
H23A H 0.317280 0.741616 0.458203 0.153 Uiso 1 1 calc R . . . .
H23B H 0.306776 0.836503 0.459538 0.153 Uiso 1 1 calc R . . . .
C109 C 0.2571(19) 0.763(4) 0.4673(14) 0.118(17) Uani 1 1 d D U . . .
H10A H 0.262014 0.755232 0.484983 0.142 Uiso 1 1 calc R . . . .
H10B H 0.245547 0.712005 0.460720 0.142 Uiso 1 1 calc R . . . .
C5CA C 0.228(2) 0.835(6) 0.4631(14) 0.15(2) Uani 1 1 d D U . . .
H5CA H 0.201428 0.823115 0.470364 0.184 Uiso 1 1 calc R . . . .
H5CB H 0.238677 0.885261 0.470304 0.184 Uiso 1 1 calc R . . . .
C239 C 0.225(2) 0.841(5) 0.4350(14) 0.122(16) Uani 1 1 d D U . . .
H23C H 0.205459 0.884617 0.431168 0.147 Uiso 1 1 calc R . . . .
H23D H 0.213850 0.789800 0.428772 0.147 Uiso 1 1 calc R . . . .
C0DA C 0.4290(16) 0.628(4) 0.4672(8) 0.111(13) Uani 1 1 d D U . . .
H0DA H 0.436034 0.686458 0.469270 0.134 Uiso 1 1 calc R . . . .
C259 C 0.4640(14) 0.572(4) 0.4753(9) 0.112(14) Uani 1 1 d D U . . .
H25A H 0.455900 0.514590 0.474353 0.134 Uiso 1 1 calc R . . . .
H25B H 0.487537 0.580677 0.464704 0.134 Uiso 1 1 calc R . . . .
C226 C 0.4372(18) 0.579(6) 0.5180(8) 0.15(2) Uani 1 1 d D U . . .
H22E H 0.443376 0.592077 0.535227 0.183 Uiso 1 1 calc R . . . .
H22F H 0.428967 0.521852 0.516867 0.183 Uiso 1 1 calc R . . . .
C1DA C 0.4742(13) 0.595(5) 0.5018(10) 0.14(2) Uani 1 1 d D U . . .
H1DA H 0.481944 0.652943 0.502758 0.173 Uiso 1 1 calc R . . . .
H1DB H 0.497016 0.561881 0.507638 0.173 Uiso 1 1 calc R . . . .
C269 C 0.4034(16) 0.636(5) 0.5085(10) 0.15(2) Uani 1 1 d D U . . .
H26A H 0.379820 0.632903 0.519378 0.183 Uiso 1 1 calc R . . . .
H26B H 0.412744 0.692573 0.507715 0.183 Uiso 1 1 calc R . . . .
C506 C 0.3923(12) 0.605(5) 0.4827(10) 0.131(18) Uani 1 1 d D U . . .
H50A H 0.387985 0.545520 0.482724 0.157 Uiso 1 1 calc R . . . .
H50B H 0.367850 0.632090 0.476625 0.157 Uiso 1 1 calc R . . . .
C0EA C 0.6994(16) 0.605(6) 0.6262(13) 0.137(11) Uani 1 1 d D U . . .
H0EA H 0.712729 0.657686 0.621668 0.164 Uiso 1 1 calc R . . . .
C172 C 0.641(2) 0.693(4) 0.6264(14) 0.141(12) Uani 1 1 d D U . . .
H17E H 0.660654 0.735614 0.621954 0.169 Uiso 1 1 calc R . . . .
H17F H 0.619202 0.717875 0.635829 0.169 Uiso 1 1 calc R . . . .
C1EA C 0.661(2) 0.627(6) 0.5876(11) 0.147(12) Uani 1 1 d D U . . .
H1EA H 0.652602 0.603751 0.571814 0.177 Uiso 1 1 calc R . . . .
H1EB H 0.678209 0.675320 0.584186 0.177 Uiso 1 1 calc R . . . .
C270 C 0.685(2) 0.564(4) 0.6025(13) 0.149(12) Uani 1 1 d D U . . .
H27C H 0.667902 0.516524 0.606384 0.178 Uiso 1 1 calc R . . . .
H27D H 0.708427 0.544114 0.592958 0.178 Uiso 1 1 calc R . . . .
C288 C 0.662(2) 0.626(5) 0.6416(10) 0.139(12) Uani 1 1 d D U . . .
H28A H 0.669465 0.646016 0.657973 0.167 Uiso 1 1 calc R . . . .
H28B H 0.644425 0.577594 0.643476 0.167 Uiso 1 1 calc R . . . .
C415 C 0.624(2) 0.652(5) 0.6030(13) 0.148(13) Uani 1 1 d D U . . .
H41C H 0.607236 0.690400 0.593873 0.178 Uiso 1 1 calc R . . . .
H41D H 0.608258 0.603595 0.607292 0.178 Uiso 1 1 calc R . . . .
C132 C 0.756(3) -0.185(5) 0.6468(15) 0.150(13) Uani 1 1 d D U . . .
H13C H 0.732158 -0.218960 0.647656 0.180 Uiso 1 1 calc R . . . .
H13D H 0.769644 -0.187228 0.662921 0.180 Uiso 1 1 calc R . . . .
C148 C 0.785(3) -0.223(5) 0.6277(14) 0.151(14) Uani 1 1 d D U . . .
H14C H 0.789363 -0.281174 0.630824 0.181 Uiso 1 1 calc R . . . .
H14D H 0.811426 -0.194679 0.627643 0.181 Uiso 1 1 calc R . . . .
C281 C 0.762(2) -0.209(4) 0.6034(12) 0.153(13) Uani 1 1 d D U . . .
H28C H 0.775800 -0.237438 0.589894 0.184 Uiso 1 1 calc R . . . .
H28D H 0.734541 -0.228918 0.604752 0.184 Uiso 1 1 calc R . . . .
C296 C 0.7275(19) -0.091(6) 0.6157(13) 0.150(13) Uani 1 1 d D U . . .
H29C H 0.718710 -0.034569 0.611974 0.180 Uiso 1 1 calc R . . . .
H29D H 0.704396 -0.127551 0.613452 0.180 Uiso 1 1 calc R . . . .
C342 C 0.762(3) -0.116(5) 0.5986(8) 0.154(13) Uani 1 1 d D U . . .
H34C H 0.787935 -0.090129 0.603455 0.185 Uiso 1 1 calc R . . . .
H34D H 0.756488 -0.102821 0.581344 0.185 Uiso 1 1 calc R . . . .
C491 C 0.5101(19) 0.411(6) 0.5843(10) 0.14(2) Uani 1 1 d D U . . .
H49A H 0.505296 0.351361 0.584638 0.173 Uiso 1 1 calc R . . . .
H49B H 0.484932 0.438679 0.588743 0.173 Uiso 1 1 calc R . . . .
C678 C 0.6660(14) 0.419(4) 0.3459(5) 0.144(12) Uani 1 1 d D U . . .
H67A H 0.648093 0.370827 0.346225 0.173 Uiso 1 1 calc R . . . .
H67B H 0.650121 0.466641 0.340979 0.173 Uiso 1 1 calc R . . . .
C149 C 0.7190(18) 0.323(3) 0.3359(10) 0.141(12) Uani 1 1 d D U . . .
H14A H 0.697825 0.281293 0.338173 0.170 Uiso 1 1 calc R . . . .
H14B H 0.738247 0.302710 0.323603 0.170 Uiso 1 1 calc R . . . .
C754 C 0.7406(13) 0.339(4) 0.3604(10) 0.137(12) Uani 1 1 d D U . . .
H75A H 0.757417 0.292783 0.365295 0.165 Uiso 1 1 calc R . . . .
H75B H 0.757575 0.388598 0.359296 0.165 Uiso 1 1 calc R . . . .
C430 C 0.7005(18) 0.405(4) 0.3277(6) 0.141(12) Uani 1 1 d D U . . .
H43A H 0.720395 0.448968 0.328674 0.169 Uiso 1 1 calc R . . . .
H43B H 0.690231 0.401056 0.310821 0.169 Uiso 1 1 calc R . . . .
C566 C 0.7058(14) 0.352(3) 0.3785(8) 0.137(11) Uani 1 1 d D U . . .
H56A H 0.716223 0.355627 0.395346 0.165 Uiso 1 1 calc R . . . .
H56B H 0.686844 0.306254 0.377521 0.165 Uiso 1 1 calc R . . . .
C2EA C 0.4836(16) 0.319(3) 0.3922(7) 0.115(10) Uani 1 1 d D U . . .
H2EA H 0.474961 0.301894 0.375748 0.138 Uiso 1 1 calc R . . . .
H2EB H 0.510439 0.295945 0.395455 0.138 Uiso 1 1 calc R . . . .
C418 C 0.5016(15) 0.436(3) 0.4191(9) 0.118(10) Uani 1 1 d D U . . .
H41A H 0.504934 0.495316 0.420284 0.141 Uiso 1 1 calc R . . . .
H41B H 0.527989 0.409886 0.421744 0.141 Uiso 1 1 calc R . . . .
C150 C 0.4534(15) 0.290(3) 0.4116(8) 0.114(10) Uani 1 1 d D U . . .
H15C H 0.449467 0.230574 0.410300 0.136 Uiso 1 1 calc R . . . .
H15D H 0.427244 0.317005 0.409207 0.136 Uiso 1 1 calc R . . . .
C249 C 0.4708(17) 0.312(3) 0.4369(7) 0.113(10) Uani 1 1 d D U . . .
H24A H 0.498284 0.290060 0.438587 0.136 Uiso 1 1 calc R . . . .
H24B H 0.453952 0.289013 0.450008 0.136 Uiso 1 1 calc R . . . .
C707 C 0.4713(18) 0.406(3) 0.4383(6) 0.118(10) Uani 1 1 d D U . . .
H70A H 0.444338 0.427835 0.434853 0.142 Uiso 1 1 calc R . . . .
H70B H 0.479522 0.423671 0.454809 0.142 Uiso 1 1 calc R . . . .
C3EA C 0.7470(15) 0.663(5) 0.3346(13) 0.168(14) Uani 1 1 d D U . . .
H3EA H 0.767015 0.618955 0.337754 0.202 Uiso 1 1 calc R . . . .
C77 C 0.764(2) 0.747(5) 0.3410(12) 0.169(15) Uani 1 1 d D U . . .
H77A H 0.770687 0.750334 0.358550 0.203 Uiso 1 1 calc R . . . .
H77B H 0.744274 0.790109 0.337172 0.203 Uiso 1 1 calc R . . . .
C373 C 0.7341(17) 0.665(5) 0.3076(15) 0.171(14) Uani 1 1 d D U . . .
H37A H 0.720920 0.613301 0.303143 0.206 Uiso 1 1 calc R . . . .
H37B H 0.714860 0.709853 0.304897 0.206 Uiso 1 1 calc R . . . .
C621 C 0.772(2) 0.678(5) 0.2921(11) 0.169(15) Uani 1 1 d D U . . .
H62A H 0.764962 0.675725 0.274514 0.203 Uiso 1 1 calc R . . . .
H62B H 0.791710 0.634835 0.295523 0.203 Uiso 1 1 calc R . . . .
C752 C 0.8023(19) 0.759(5) 0.3255(14) 0.169(15) Uani 1 1 d D U . . .
H75C H 0.815726 0.810699 0.329998 0.203 Uiso 1 1 calc R . . . .
H75D H 0.821203 0.713966 0.328263 0.203 Uiso 1 1 calc R . . . .
C315 C 0.789(2) 0.762(4) 0.2985(13) 0.168(15) Uani 1 1 d D U . . .
H31A H 0.768932 0.804408 0.295988 0.202 Uiso 1 1 calc R . . . .
H31B H 0.812633 0.773733 0.287959 0.202 Uiso 1 1 calc R . . . .
C367 C 0.609(2) 1.176(4) 0.4142(10) 0.118(17) Uani 1 1 d D U . . .
H36A H 0.634516 1.171726 0.405179 0.141 Uiso 1 1 calc R . . . .
H36B H 0.601806 1.233664 0.415640 0.141 Uiso 1 1 calc R . . . .
C107 C 0.5607(11) -0.068(3) 0.6654(6) 0.193(15) Uani 1 1 d D U . . .
H107 H 0.570808 -0.030843 0.678336 0.232 Uiso 1 1 calc R . . . .
C218 C 0.5677(18) -0.159(3) 0.6723(12) 0.193(16) Uani 1 1 d D U . . .
H21E H 0.553724 -0.195231 0.660743 0.231 Uiso 1 1 calc R . . . .
H21F H 0.596555 -0.171942 0.672344 0.231 Uiso 1 1 calc R . . . .
C283 C 0.5153(10) -0.058(4) 0.6611(9) 0.192(16) Uani 1 1 d D U . . .
H28E H 0.509206 -0.004741 0.653814 0.230 Uiso 1 1 calc DR . . . .
H28F H 0.504873 -0.101473 0.650266 0.230 Uiso 1 1 calc R . . . .
C193 C 0.550(2) -0.165(5) 0.6980(11) 0.193(16) Uani 1 1 d D U . . .
H19E H 0.561191 -0.122725 0.708740 0.231 Uiso 1 1 calc R . . . .
H19F H 0.555879 -0.218900 0.705163 0.231 Uiso 1 1 calc R . . . .
C884 C 0.5037(19) -0.154(5) 0.6958(11) 0.194(17) Uani 1 1 d D U . . .
H88A H 0.492359 -0.192982 0.684032 0.232 Uiso 1 1 calc R . . . .
H88B H 0.490636 -0.162121 0.711844 0.232 Uiso 1 1 calc R . . . .
C253 C 0.4973(18) -0.065(5) 0.6868(11) 0.195(16) Uani 1 1 d D U . . .
H25I H 0.468314 -0.052607 0.686415 0.233 Uiso 1 1 calc R . . . .
H25J H 0.510566 -0.026807 0.698038 0.233 Uiso 1 1 calc R . . . .
C0BA C 0.4462(10) 0.808(2) 0.2915(6) 0.134(12) Uani 1 1 d D U . . .
C117 C 0.4701(13) 0.753(3) 0.2791(11) 0.136(12) Uani 1 1 d DG U . . .
H117 H 0.498377 0.757198 0.279757 0.163 Uiso 1 1 calc R . . . .
C609 C 0.4525(18) 0.690(3) 0.2657(12) 0.145(13) Uani 1 1 d G U . . .
H609 H 0.468785 0.652582 0.257225 0.174 Uiso 1 1 calc R . . . .
C291 C 0.4110(19) 0.684(3) 0.2648(11) 0.149(13) Uani 1 1 d G U . . .
H291 H 0.399025 0.641118 0.255633 0.179 Uiso 1 1 calc R . . . .
C1BA C 0.3872(14) 0.739(4) 0.2772(13) 0.145(13) Uani 1 1 d G U . . .
H1BA H 0.358856 0.734269 0.276573 0.174 Uiso 1 1 calc R . . . .
C389 C 0.4048(10) 0.801(3) 0.2906(11) 0.139(12) Uani 1 1 d DG U . . .
H389 H 0.388447 0.838885 0.299105 0.167 Uiso 1 1 calc R . . . .
C4EA C 0.3721(17) 1.093(3) 0.4550(14) 0.130(18) Uani 1 1 d D U . . .
H4EA H 0.361478 1.109425 0.438670 0.156 Uiso 1 1 calc R . . . .
C94 C 0.3985(12) 1.161(3) 0.4658(15) 0.123(18) Uani 1 1 d D U . . .
H94A H 0.422628 1.169017 0.455527 0.147 Uiso 1 1 calc R . . . .
H94B H 0.407234 1.146453 0.482447 0.147 Uiso 1 1 calc R . . . .
C5EA C 0.3732(18) 1.239(3) 0.4663(16) 0.16(2) Uani 1 1 d D U . . .
H5EA H 0.389683 1.285740 0.471741 0.188 Uiso 1 1 calc R . . . .
H5EB H 0.362678 1.251395 0.449805 0.188 Uiso 1 1 calc R . . . .
C238 C 0.3383(18) 1.225(3) 0.4842(14) 0.13(2) Uani 1 1 d D U . . .
H23E H 0.348758 1.209442 0.500427 0.161 Uiso 1 1 calc R . . . .
H23F H 0.322375 1.275492 0.486071 0.161 Uiso 1 1 calc R . . . .
C473 C 0.3119(12) 1.157(3) 0.4738(16) 0.14(2) Uani 1 1 d D U . . .
H47A H 0.302845 1.170980 0.457125 0.163 Uiso 1 1 calc R . . . .
H47B H 0.288072 1.148562 0.484172 0.163 Uiso 1 1 calc R . . . .
C655 C 0.3373(16) 1.079(3) 0.4731(16) 0.14(2) Uani 1 1 d D U . . .
H65A H 0.320808 1.032181 0.467639 0.172 Uiso 1 1 calc R . . . .
H65B H 0.347996 1.066424 0.489507 0.172 Uiso 1 1 calc R . . . .
C6EA C 0.5735(15) 0.606(3) 0.2958(13) 0.123(10) Uani 1 1 d D U . . .
H6EA H 0.556466 0.598691 0.280962 0.148 Uiso 1 1 calc R . . . .
C7EA C 0.6169(18) 0.630(3) 0.2894(13) 0.129(11) Uani 1 1 d D U . . .
H7EA H 0.617089 0.682039 0.280301 0.154 Uiso 1 1 calc R . . . .
H7EB H 0.632771 0.637162 0.304490 0.154 Uiso 1 1 calc R . . . .
C202 C 0.5933(19) 0.460(3) 0.2958(14) 0.135(11) Uani 1 1 d D U . . .
H20A H 0.577443 0.453395 0.280733 0.162 Uiso 1 1 calc R . . . .
H20B H 0.593031 0.408467 0.304938 0.162 Uiso 1 1 calc R . . . .
C357 C 0.6348(17) 0.562(4) 0.2736(11) 0.129(12) Uani 1 1 d D U . . .
H35A H 0.661960 0.576906 0.268058 0.155 Uiso 1 1 calc R . . . .
H35B H 0.617813 0.552101 0.259136 0.155 Uiso 1 1 calc R . . . .
C590 C 0.5753(17) 0.529(4) 0.3116(11) 0.132(11) Uani 1 1 d D U . . .
H59A H 0.548140 0.513630 0.317135 0.158 Uiso 1 1 calc R . . . .
H59B H 0.592256 0.538322 0.326128 0.158 Uiso 1 1 calc R . . . .
C659 C 0.6367(16) 0.485(3) 0.2895(14) 0.138(12) Uani 1 1 d D U . . .
H65C H 0.652001 0.495461 0.304636 0.166 Uiso 1 1 calc R . . . .
H65D H 0.650076 0.440204 0.280525 0.166 Uiso 1 1 calc R . . . .
C141 C 0.7479(13) 0.599(2) 0.4420(10) 0.117(9) Uani 1 1 d D U . . .
H141 H 0.746742 0.600268 0.460242 0.140 Uiso 1 1 calc R . . . .
C9EA C 0.7621(14) 0.450(2) 0.4437(13) 0.119(10) Uani 1 1 d D U . . .
H9EA H 0.753088 0.395322 0.438882 0.142 Uiso 1 1 calc R . . . .
H9EB H 0.761710 0.454064 0.461669 0.142 Uiso 1 1 calc R . . . .
C0FA C 0.8183(10) 0.549(3) 0.4441(13) 0.121(10) Uani 1 1 d D U . . .
H0FA H 0.816243 0.549702 0.462088 0.145 Uiso 1 1 calc R . . . .
H0FB H 0.846529 0.559828 0.439537 0.145 Uiso 1 1 calc R . . . .
C235 C 0.7345(11) 0.515(3) 0.4325(12) 0.118(10) Uani 1 1 d D U . . .
H23G H 0.706342 0.504540 0.437230 0.141 Uiso 1 1 calc R . . . .
H23H H 0.736259 0.513582 0.414468 0.141 Uiso 1 1 calc R . . . .
C8EA C 0.7908(15) 0.614(2) 0.4330(12) 0.117(10) Uani 1 1 d D U . . .
H8EA H 0.799706 0.669112 0.438119 0.140 Uiso 1 1 calc R . . . .
H8EB H 0.791714 0.611643 0.414974 0.140 Uiso 1 1 calc R . . . .
C359 C 0.8048(13) 0.466(3) 0.4340(13) 0.121(10) Uani 1 1 d D U . . .
H35C H 0.823242 0.422783 0.439568 0.145 Uiso 1 1 calc R . . . .
H35D H 0.804871 0.466865 0.415943 0.145 Uiso 1 1 calc R . . . .
C2CA C 0.5753(18) 0.458(3) 0.6817(12) 0.153(12) Uani 1 1 d D U . . .
H2CA H 0.576499 0.443157 0.664024 0.184 Uiso 1 1 calc R . . . .
C3CA C 0.5332(19) 0.614(3) 0.6790(17) 0.153(12) Uani 1 1 d D U . . .
H3CA H 0.532609 0.626103 0.696675 0.184 Uiso 1 1 calc R . . . .
H3CB H 0.519871 0.658254 0.670120 0.184 Uiso 1 1 calc R . . . .
C298 C 0.5316(18) 0.467(4) 0.6901(15) 0.153(12) Uani 1 1 d D U . . .
H29E H 0.530695 0.483915 0.707453 0.183 Uiso 1 1 calc R . . . .
H29F H 0.517237 0.414913 0.688452 0.183 Uiso 1 1 calc R . . . .
C356 C 0.5769(18) 0.604(3) 0.6702(16) 0.153(12) Uani 1 1 d D U . . .
H35G H 0.577479 0.586994 0.652915 0.184 Uiso 1 1 calc R . . . .
H35H H 0.591344 0.656345 0.671711 0.184 Uiso 1 1 calc R . . . .
C394 C 0.5968(14) 0.539(5) 0.6864(15) 0.153(12) Uani 1 1 d D U . . .
H39A H 0.625603 0.534148 0.682311 0.184 Uiso 1 1 calc R . . . .
H39B H 0.594496 0.554296 0.703812 0.184 Uiso 1 1 calc R . . . .
C123 C 0.5117(13) 0.532(4) 0.6740(16) 0.153(12) Uani 1 1 d D U . . .
H12G H 0.482895 0.537070 0.678000 0.184 Uiso 1 1 calc R . . . .
H12H H 0.514248 0.517609 0.656565 0.184 Uiso 1 1 calc R . . . .
C192 C 0.652(2) 0.140(5) 0.5540(8) 0.170(14) Uani 1 1 d D U . . .
H192 H 0.681422 0.146624 0.552225 0.204 Uiso 1 1 calc R . . . .
C169 C 0.641(3) 0.103(4) 0.5105(11) 0.171(15) Uani 1 1 d D U . . .
H16C H 0.632401 0.061248 0.498870 0.206 Uiso 1 1 calc R . . . .
H16D H 0.670246 0.113308 0.507969 0.206 Uiso 1 1 calc R . . . .
C1FA C 0.617(2) 0.183(5) 0.5066(12) 0.175(16) Uani 1 1 d D U . . .
H1FA H 0.619352 0.200331 0.489435 0.209 Uiso 1 1 calc R . . . .
H1FB H 0.588783 0.173836 0.510614 0.209 Uiso 1 1 calc R . . . .
C261 C 0.628(3) 0.219(4) 0.5501(12) 0.175(15) Uani 1 1 d D U . . .
H26C H 0.599120 0.209752 0.552824 0.209 Uiso 1 1 calc R . . . .
H26D H 0.637153 0.261521 0.561760 0.209 Uiso 1 1 calc R . . . .
C276 C 0.636(3) 0.247(3) 0.5237(14) 0.175(15) Uani 1 1 d D U . . .
H27E H 0.622695 0.300679 0.520779 0.210 Uiso 1 1 calc R . . . .
H27F H 0.664608 0.252831 0.520619 0.210 Uiso 1 1 calc R . . . .
C408 C 0.634(3) 0.075(3) 0.5370(15) 0.173(15) Uani 1 1 d D U . . .
H40C H 0.604441 0.070254 0.539992 0.208 Uiso 1 1 calc R . . . .
H40D H 0.646238 0.021954 0.539933 0.208 Uiso 1 1 calc R . . . .
C106 C 0.4807(15) 0.105(2) 0.5938(14) 0.15(3) Uani 1 1 d D U . . .
H106 H 0.484659 0.098399 0.575862 0.184 Uiso 1 1 calc R . . . .
C2FA C 0.4365(18) 0.128(3) 0.5980(17) 0.17(3) Uani 1 1 d D U . . .
H2FA H 0.431325 0.183053 0.591922 0.199 Uiso 1 1 calc R . . . .
H2FB H 0.430188 0.125954 0.615659 0.199 Uiso 1 1 calc R . . . .
C272 C 0.4877(16) 0.021(3) 0.6055(12) 0.16(3) Uani 1 1 d D U . . .
H27G H 0.516273 0.005442 0.604292 0.197 Uiso 1 1 calc R . . . .
H27H H 0.480144 0.021919 0.622972 0.197 Uiso 1 1 calc DR . . . .
C420 C 0.4616(18) -0.041(2) 0.5918(14) 0.15(2) Uani 1 1 d D U . . .
H42A H 0.466783 -0.096819 0.598034 0.180 Uiso 1 1 calc R . . . .
H42B H 0.468070 -0.040425 0.574156 0.180 Uiso 1 1 calc R . . . .
C564 C 0.4175(16) -0.018(3) 0.5958(13) 0.136(17) Uani 1 1 d D U . . .
H56E H 0.411435 -0.016221 0.613465 0.163 Uiso 1 1 calc R . . . .
H56F H 0.399745 -0.059276 0.588169 0.163 Uiso 1 1 calc R . . . .
C800 C 0.4105(13) 0.066(4) 0.5841(15) 0.16(2) Uani 1 1 d D U . . .
H80A H 0.381903 0.080675 0.585279 0.189 Uiso 1 1 calc R . . . .
H80B H 0.418175 0.064319 0.566683 0.189 Uiso 1 1 calc R . . . .
C36 C 0.8255(13) 0.059(2) 0.6803(8) 0.189(17) Uani 1 1 d D U . . .
H36 H 0.810228 0.046744 0.665069 0.227 Uiso 1 1 calc R . . . .
C3FA C 0.819(2) -0.011(2) 0.6986(13) 0.191(17) Uani 1 1 d D U . . .
H3FA H 0.836536 -0.003956 0.712900 0.229 Uiso 1 1 calc R . . . .
H3FB H 0.790655 -0.010584 0.704346 0.229 Uiso 1 1 calc R . . . .
C495 C 0.8706(15) 0.060(3) 0.6741(14) 0.195(17) Uani 1 1 d D U . . .
H49C H 0.877109 0.106540 0.663492 0.234 Uiso 1 1 calc R . . . .
H49D H 0.886722 0.064077 0.689210 0.234 Uiso 1 1 calc R . . . .
C575 C 0.873(2) -0.090(3) 0.6792(12) 0.196(18) Uani 1 1 d D U . . .
H57A H 0.881266 -0.142693 0.671923 0.235 Uiso 1 1 calc DR . . . .
H57B H 0.889293 -0.081064 0.694114 0.235 Uiso 1 1 calc R . . . .
C860 C 0.828(2) -0.091(2) 0.6854(17) 0.192(17) Uani 1 1 d D U . . .
H86A H 0.812150 -0.094957 0.670243 0.231 Uiso 1 1 calc R . . . .
H86B H 0.821756 -0.137461 0.695955 0.231 Uiso 1 1 calc R . . . .
C955 C 0.880(2) -0.021(3) 0.6608(12) 0.195(18) Uani 1 1 d D U . . .
H95A H 0.862334 -0.027206 0.646527 0.234 Uiso 1 1 calc R . . . .
H95B H 0.908212 -0.020699 0.655109 0.234 Uiso 1 1 calc R . . . .
C215 C 0.4498(17) 0.941(4) 0.5134(10) 0.139(19) Uani 1 1 d D U . . .
H21A H 0.431051 0.925867 0.526522 0.166 Uiso 1 1 calc R . . . .
H21B H 0.437938 0.986735 0.504020 0.166 Uiso 1 1 calc R . . . .
C5FA C 0.5248(14) 0.924(3) 0.4862(11) 0.126(16) Uani 1 1 d D U . . .
H5FA H 0.536623 0.878355 0.495721 0.151 Uiso 1 1 calc R . . . .
H5FB H 0.543726 0.938634 0.473099 0.151 Uiso 1 1 calc R . . . .
C341 C 0.4575(17) 0.868(3) 0.4964(11) 0.139(18) Uani 1 1 d D U . . .
H34A H 0.471033 0.824166 0.505494 0.167 Uiso 1 1 calc R . . . .
H34B H 0.431867 0.847136 0.489967 0.167 Uiso 1 1 calc R . . . .
C4FA C 0.5169(18) 0.997(3) 0.5030(11) 0.15(2) Uani 1 1 d D U . . .
H4FA H 0.503065 1.040526 0.493835 0.177 Uiso 1 1 calc R . . . .
H4FB H 0.542506 1.018895 0.509300 0.177 Uiso 1 1 calc R . . . .
C748 C 0.490(2) 0.967(4) 0.5243(7) 0.15(2) Uani 1 1 d D U . . .
H74A H 0.503305 0.920483 0.532540 0.180 Uiso 1 1 calc R . . . .
H74B H 0.486586 1.011070 0.536326 0.180 Uiso 1 1 calc R . . . .
C58 C 0.6496(12) 0.867(3) 0.4413(6) 0.110(13) Uani 1 1 d D U . . .
H58 H 0.654482 0.809026 0.445632 0.132 Uiso 1 1 calc R . . . .
C124 C 0.6654(13) 0.905(4) 0.4842(5) 0.106(14) Uani 1 1 d D U . . .
H12C H 0.655548 0.930826 0.499310 0.127 Uiso 1 1 calc R . . . .
H12D H 0.670143 0.846547 0.487557 0.127 Uiso 1 1 calc R . . . .
C136 C 0.7044(12) 0.946(3) 0.4757(8) 0.095(13) Uani 1 1 d D U . . .
H13A H 0.724528 0.944563 0.488902 0.114 Uiso 1 1 calc R . . . .
H13B H 0.699220 1.003012 0.471234 0.114 Uiso 1 1 calc R . . . .
C0CA C 0.6888(14) 0.908(4) 0.4327(6) 0.107(13) Uani 1 1 d D U . . .
H0CA H 0.698677 0.881129 0.417689 0.129 Uiso 1 1 calc R . . . .
H0CB H 0.684185 0.965795 0.429224 0.129 Uiso 1 1 calc R . . . .
C209 C 0.7199(9) 0.898(3) 0.4533(8) 0.108(12) Uani 1 1 d D U . . .
H20C H 0.746040 0.920349 0.448035 0.129 Uiso 1 1 calc R . . . .
H20D H 0.723353 0.840352 0.457487 0.129 Uiso 1 1 calc R . . . .
C211 C 0.6343(9) 0.914(4) 0.4636(8) 0.117(16) Uani 1 1 d D U . . .
H21C H 0.608062 0.892648 0.468916 0.141 Uiso 1 1 calc R . . . .
H21D H 0.630895 0.972502 0.459480 0.141 Uiso 1 1 calc R . . . .
C175 C 0.6594(15) 0.958(3) 0.3533(15) 0.16(2) Uani 1 1 d D U . . .
H175 H 0.657306 0.945154 0.371053 0.194 Uiso 1 1 calc R . . . .
C306 C 0.7229(13) 1.027(3) 0.3651(17) 0.15(3) Uani 1 1 d D U . . .
H30A H 0.752150 1.030362 0.362570 0.186 Uiso 1 1 calc R . . . .
H30B H 0.717886 1.009034 0.382111 0.186 Uiso 1 1 calc R . . . .
C405 C 0.7032(16) 1.110(2) 0.3606(17) 0.15(3) Uani 1 1 d D U . . .
H40A H 0.706098 1.125883 0.343218 0.177 Uiso 1 1 calc R . . . .
H40B H 0.716070 1.152371 0.370761 0.177 Uiso 1 1 calc R . . . .
C539 C 0.6584(16) 1.102(3) 0.3673(17) 0.16(2) Uani 1 1 d D U . . .
H53A H 0.655602 1.081606 0.384176 0.190 Uiso 1 1 calc R . . . .
H53B H 0.644979 1.155367 0.366127 0.190 Uiso 1 1 calc R . . . .
C56 C 0.6396(14) 1.042(4) 0.3491(16) 0.18(3) Uani 1 1 d D U . . .
H56C H 0.610361 1.037786 0.351892 0.215 Uiso 1 1 calc R . . . .
H56D H 0.644206 1.059981 0.332180 0.215 Uiso 1 1 calc R . . . .
C82 C 0.7042(16) 0.966(4) 0.3470(16) 0.18(3) Uani 1 1 d D U . . .
H82A H 0.707401 0.986288 0.330101 0.216 Uiso 1 1 calc R . . . .
H82B H 0.717544 0.912855 0.348355 0.216 Uiso 1 1 calc R . . . .
C39 C 0.4078(15) 0.5707(18) 0.3556(11) 0.125(17) Uani 1 1 d D U . . .
H39 H 0.424848 0.553289 0.369691 0.149 Uiso 1 1 calc R . . . .
C154 C 0.3520(17) 0.434(3) 0.3526(11) 0.134(18) Uani 1 1 d D U . . .
H15E H 0.335779 0.452356 0.338523 0.160 Uiso 1 1 calc R . . . .
H15F H 0.341468 0.380937 0.358165 0.160 Uiso 1 1 calc R . . . .
C7FA C 0.3497(14) 0.497(3) 0.3734(8) 0.098(12) Uani 1 1 d D U . . .
H7FA H 0.321864 0.500786 0.379492 0.118 Uiso 1 1 calc R . . . .
H7FB H 0.367133 0.479761 0.387068 0.118 Uiso 1 1 calc R . . . .
C8CA C 0.4097(19) 0.508(3) 0.3346(11) 0.16(2) Uani 1 1 d D U . . .
H8CA H 0.391642 0.524950 0.321202 0.191 Uiso 1 1 calc R . . . .
H8CB H 0.437257 0.504433 0.328169 0.191 Uiso 1 1 calc R . . . .
C6FA C 0.3636(16) 0.579(2) 0.3632(12) 0.15(2) Uani 1 1 d D U . . .
H6FA H 0.360739 0.621689 0.375832 0.175 Uiso 1 1 calc R . . . .
H6FB H 0.347056 0.594480 0.348973 0.175 Uiso 1 1 calc R . . . .
C732 C 0.3963(19) 0.426(2) 0.3451(14) 0.15(2) Uani 1 1 d D U . . .
H73A H 0.399381 0.382594 0.332685 0.185 Uiso 1 1 calc R . . . .
H73B H 0.412846 0.411324 0.359457 0.185 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Au04 2.955(5) . ?
Au01 Au05 3.110(6) . ?
Au01 Au06 3.049(5) . ?
Au01 Au08 2.718(5) . ?
Au01 Au09 2.718(5) . ?
Au01 Au0C 3.305(5) . ?
Au01 Au0D 2.755(5) . ?
Au01 Au0E 2.717(5) . ?
Au01 Au0F 2.715(5) . ?
Au01 Au0P 3.047(6) . ?
Au01 Au0V 2.759(6) . ?
Au02 Au04 2.719(5) . ?
Au02 Au06 2.687(5) . ?
Au02 Au09 3.125(5) . ?
Au02 Au0Q 3.013(6) . ?
Au02 Au0R 2.922(5) . ?
Au02 P01U 2.31(3) . ?
Au03 Au07 3.334(5) . ?
Au03 Au0A 3.299(5) . ?
Au03 Au0B 3.152(5) . ?
Au03 Au0I 3.092(6) . ?
Au03 Au0O 3.068(5) . ?
Au03 S019 2.36(2) . ?
Au03 S01S 2.35(2) . ?
Au04 Au06 2.682(5) . ?
Au04 Au0D 2.928(5) . ?
Au04 Au0N 3.059(6) . ?
Au04 Au0V 2.953(5) . ?
Au04 S01F 2.33(2) . ?
Au05 Au06 3.289(5) . ?
Au05 Au09 3.070(5) . ?
Au05 Au0F 3.098(5) . ?
Au05 S01E 2.32(3) . ?
Au05 S01P 2.31(3) . ?
Au06 Au09 2.924(5) . ?
Au06 Au0D 2.918(5) . ?
Au06 Au0N 3.217(5) . ?
Au06 Au0Q 3.223(5) . ?
Au06 Au0R 3.257(5) . ?
Au06 S01E 2.47(2) . ?
Au07 Au0B 3.251(5) . ?
Au07 Au0K 2.958(6) . ?
Au07 Au0O 2.892(6) . ?
Au07 Au0X 2.693(6) . ?
Au07 Au14 3.139(6) . ?
Au07 Au15 2.657(6) . ?
Au07 Au16 3.277(6) . ?
Au07 Au17 3.260(6) . ?
Au07 S01S 2.35(2) . ?
Au08 Au09 2.742(5) . ?
Au08 Au0C 2.999(5) . ?
Au08 Au0P 2.928(5) . ?
Au08 Au0V 2.806(5) . ?
Au08 S01R 2.39(2) . ?
Au09 Au0R 3.344(5) . ?
Au09 Au0V 2.752(6) . ?
Au09 S01G 2.44(2) . ?
Au0A Au0B 3.078(5) . ?
Au0A Au0G 2.930(5) . ?
Au0A Au0H 2.668(6) . ?
Au0A Au0I 2.904(5) . ?
Au0A Au0J 2.673(5) . ?
Au0A Au0L 3.223(5) . ?
Au0A Au0S 3.224(5) . ?
Au0A Au0W 3.226(5) . ?
Au0A S019 2.424(19) . ?
Au0B Au0G 2.775(5) . ?
Au0B Au0I 2.692(5) . ?
Au0B Au0J 2.955(5) . ?
Au0B Au0K 2.725(5) . ?
Au0B Au0O 2.723(6) . ?
Au0B Au0U 2.742(6) . ?
Au0B Au0X 3.043(6) . ?
Au0B Au10 3.343(6) . ?
Au0B Au13 2.736(6) . ?
Au0C Au0F 2.871(5) . ?
Au0C Au0M 2.638(5) . ?
Au0C Au0P 2.693(6) . ?
Au0C Au0Y 3.173(6) . ?
Au0C Au11 3.141(6) . ?
Au0C Au12 3.329(6) . ?
Au0C S01P 2.43(2) . ?
Au0D Au0E 2.744(5) . ?
Au0D Au0F 2.758(5) . ?
Au0D Au0N 3.232(5) . ?
Au0D S01K 2.36(2) . ?
Au0E Au0F 2.743(6) . ?
Au0E Au0P 2.866(5) . ?
Au0E Au0T 2.915(6) . ?
Au0E Au0Z 3.165(5) . ?
Au0E S3 2.42(2) . ?
Au0F Au0M 3.113(6) . ?
Au0F S020 2.43(3) . ?
Au0G Au0J 2.912(6) . ?
Au0G Au0L 3.304(5) . ?
Au0G Au0O 2.752(6) . ?
Au0G Au13 2.751(6) . ?
Au0G S01O 2.32(3) . ?
Au0H Au0I 3.069(6) . ?
Au0H Au0J 2.703(5) . ?
Au0H Au0S 3.013(6) . ?
Au0H Au0W 2.928(6) . ?
Au0H P01B 2.30(3) . ?
Au0I Au0K 2.746(6) . ?
Au0I Au0U 2.769(6) . ?
Au0I Au0W 3.325(6) . ?
Au0I S01X 2.37(2) . ?
Au0J Au0L 3.029(6) . ?
Au0J Au0U 2.967(6) . ?
Au0J Au10 3.378(6) . ?
Au0J S022 2.44(3) . ?
Au0K Au0U 2.794(5) . ?
Au0K Au0X 2.939(6) . ?
Au0K Au14 3.378(6) . ?
Au0K S01H 2.39(2) . ?
Au0L Au0S 3.216(6) . ?
Au0L S01O 2.28(3) . ?
Au0L S01T 2.32(3) . ?
Au0M Au0P 2.683(6) . ?
Au0M Au0Z 2.948(5) . ?
Au0M Au11 2.964(6) . ?
Au0M Au12 2.977(6) . ?
Au0M S01V 2.42(2) . ?
Au0N Au0Q 3.271(5) . ?
Au0N S01K 2.30(2) . ?
Au0N S01L 2.33(3) . ?
Au0O Au13 2.757(6) . ?
Au0O Au15 3.048(6) . ?
Au0O S45 2.30(3) . ?
Au0P Au0Y 2.953(6) . ?
Au0P S01D 2.37(2) . ?
Au0Q Au0R 3.350(5) . ?
Au0Q S01I 2.32(3) . ?
Au0Q S01L 2.35(3) . ?
Au0R S01G 2.29(2) . ?
Au0R S01I 2.37(3) . ?
Au0S Au0W 3.358(6) . ?
Au0S S01T 2.31(3) . ?
Au0S S01Z 2.33(3) . ?
Au0T Au0V 2.987(6) . ?
Au0T S01D 2.30(2) . ?
Au0T S01F 2.30(2) . ?
Au0U Au10 2.927(6) . ?
Au0U P01N 2.32(3) . ?
Au0V P01Q 2.30(2) . ?
Au0W S01X 2.35(2) . ?
Au0W S01Z 2.30(3) . ?
Au0X Au13 2.892(6) . ?
Au0X Au14 3.000(6) . ?
Au0X Au15 2.698(6) . ?
Au0X S01A 2.36(2) . ?
Au0Y Au12 3.261(6) . ?
Au0Y S01R 2.31(2) . ?
Au0Y S01Y 2.34(2) . ?
Au0Z S01V 2.29(3) . ?
Au0Z S3 2.21(3) . ?
Au10 Au13 2.912(6) . ?
Au10 S01A 2.27(3) . ?
Au10 S022 2.34(3) . ?
Au11 Au12 3.325(7) . ?
Au11 S01M 2.29(3) . ?
Au11 S020 2.32(3) . ?
Au12 S01M 2.32(3) . ?
Au12 S01Y 2.18(4) . ?
Au13 Au18 3.094(6) . ?
Au13 S023 2.38(3) . ?
Au14 Au17 3.326(7) . ?
Au14 S01H 2.31(3) . ?
Au14 S021 2.31(3) . ?
Au15 Au16 2.971(7) . ?
Au15 Au17 2.969(6) . ?
Au15 Au18 2.973(6) . ?
Au15 S01J 2.43(2) . ?
Au16 Au17 3.287(7) . ?
Au16 S01W 2.30(3) . ?
Au16 S45 2.23(3) . ?
Au17 S01W 2.26(3) . ?
Au17 S021 2.34(3) . ?
Au18 S01J 2.28(3) . ?
Au18 S023 2.37(3) . ?
S019 C320 1.802(12) . ?
S01A C165 1.94(11) . ?
P01B C156 1.74(6) . ?
P01B C200 1.76(5) . ?
P01B C6AA 1.77(5) . ?
S01D C6EA 1.85(6) . ?
S01E C115 1.803(12) . ?
S01F C39 1.805(12) . ?
S01G C104 1.85(6) . ?
S01H C2CA 1.803(12) . ?
S01I C4EA 1.79(5) . ?
S01J C107 1.799(12) . ?
S01K C0DA 1.75(6) . ?
S01L C9AA 1.81(8) . ?
S01M C141 1.804(12) . ?
P01N C0AA 1.83(5) . ?
P01N C99 1.86(4) . ?
P01N C6DA 1.74(6) . ?
S01O C139 1.800(12) . ?
S01P C58 1.805(12) . ?
P01Q C179 1.86(6) . ?
P01Q C381 1.81(4) . ?
P01Q C0BA 1.80(4) . ?
S01R C175 1.804(12) . ?
S01S C152 1.808(12) . ?
S01T C88 1.97(6) . ?
P01U C118 1.86(6) . ?
P01U C166 1.85(5) . ?
P01U C275 1.83(6) . ?
S01V C157 1.800(12) . ?
S01W C106 1.804(12) . ?
S01X C0EA 1.66(7) . ?
S01Y C3EA 1.805(12) . ?
S01Z C144 1.805(12) . ?
S020 C9BA 1.93(9) . ?
S021 C3AA 1.853(12) . ?
S022 C36 1.805(12) . ?
S023 C30 1.798(12) . ?
S45 C192 1.799(12) . ?
S3 C38 1.804(12) . ?
Cl13 C181 1.77(6) . ?
Cl31 C181 1.72(5) . ?
C73 C113 1.549(12) . ?
C73 C184 1.545(12) . ?
C88 C184 1.546(12) . ?
C88 C7AA 1.548(12) . ?
C96 C120 1.548(12) . ?
C96 C151 1.547(12) . ?
C104 C114 1.550(12) . ?
C104 C125 1.550(12) . ?
C110 C183 1.550(9) . ?
C110 C320 1.551(12) . ?
C113 C318 1.548(12) . ?
C114 C158 1.550(12) . ?
C115 C5FA 1.543(12) . ?
C115 C341 1.541(12) . ?
C118 C164 1.65(7) . ?
C120 C152 1.547(12) . ?
C125 C367 1.552(12) . ?
C144 C170 1.543(12) . ?
C144 C385 1.546(8) . ?
C151 C491 1.549(12) . ?
C152 C3BA 1.550(12) . ?
C164 C179 1.64(7) . ?
C166 C397 1.3900 . ?
C166 C171 1.3900 . ?
C397 C490 1.3900 . ?
C490 C199 1.3900 . ?
C199 C159 1.3900 . ?
C159 C171 1.3900 . ?
C170 C256 1.541(11) . ?
C183 C196 1.549(12) . ?
C195 C250 1.550(9) . ?
C195 C320 1.551(12) . ?
C0AA C3DA 1.3900 . ?
C0AA C1AA 1.3900 . ?
C3DA C198 1.3900 . ?
C198 C7DA 1.3900 . ?
C7DA C8DA 1.3900 . ?
C8DA C1AA 1.3900 . ?
C7AA C318 1.546(12) . ?
C196 C250 1.550(12) . ?
C158 C2BA 1.548(12) . ?
C2BA C367 1.551(12) . ?
C157 C678 1.548(12) . ?
C157 C566 1.552(12) . ?
C8BA C279 1.541(12) . ?
C8BA C4AA 1.542(12) . ?
C279 C3AA 1.551(12) . ?
C9BA C295 1.552(12) . ?
C9BA C4BA 1.551(12) . ?
C229 C295 1.553(12) . ?
C229 C223 1.551(12) . ?
C201 C225 1.542(12) . ?
C201 C256 1.542(11) . ?
C225 C385 1.546(8) . ?
Cl6 C6CA 1.84(11) . ?
Cl16 C6CA 1.84(11) . ?
C165 C7CA 1.548(12) . ?
C165 C329 1.549(12) . ?
C7CA C258 1.550(12) . ?
C258 C188 1.551(12) . ?
C188 C2DA 1.550(12) . ?
C2DA C329 1.550(12) . ?
C99 C2AA 1.3900 . ?
C99 C224 1.3900 . ?
C2AA C4DA 1.3900 . ?
C4DA C5DA 1.3900 . ?
C5DA C268 1.3900 . ?
C268 C224 1.3900 . ?
C156 C5BA 1.62(7) . ?
C5BA C6DA 1.62(7) . ?
C232 C185 1.3900 . ?
C232 C381 1.3900 . ?
C185 C9DA 1.3900 . ?
C9DA C395 1.3900 . ?
C395 C335 1.3900 . ?
C335 C381 1.3900 . ?
C275 C162 1.3900 . ?
C275 C177 1.3900 . ?
C162 C216 1.3900 . ?
C216 C6BA 1.3900 . ?
C6BA C246 1.3900 . ?
C246 C177 1.3900 . ?
C200 C387 1.3900 . ?
C200 C375 1.3900 . ?
C387 C219 1.3900 . ?
C219 C5AA 1.3900 . ?
C5AA C274 1.3900 . ?
C274 C375 1.3900 . ?
C6AA C143 1.3900 . ?
C6AA C493 1.3900 . ?
C143 C339 1.3900 . ?
C339 C285 1.3900 . ?
C285 C7BA 1.3900 . ?
C7BA C493 1.3900 . ?
C3AA C33 1.538(11) . ?
C33 C9CA 1.542(11) . ?
C4AA C9CA 1.549(12) . ?
C38 C2EA 1.544(8) . ?
C38 C418 1.542(8) . ?
C30 C132 1.550(12) . ?
C30 C296 1.551(12) . ?
C8AA C227 1.550(12) . ?
C8AA C358 1.54(13) . ?
C227 C139 1.549(12) . ?
C139 C189 1.549(12) . ?
C358 C360 1.552(12) . ?
C360 C189 1.550(12) . ?
C3BA C491 1.550(12) . ?
C1CA C223 1.553(12) . ?
C1CA C4BA 1.552(12) . ?
C9AA C4CA 1.552(12) . ?
C9AA C234 1.549(12) . ?
C4CA C239 1.552(12) . ?
C234 C109 1.548(12) . ?
C109 C5CA 1.550(12) . ?
C5CA C239 1.550(12) . ?
C0DA C259 1.551(12) . ?
C0DA C506 1.541(12) . ?
C259 C1DA 1.539(11) . ?
C226 C1DA 1.542(12) . ?
C226 C269 1.552(12) . ?
C269 C506 1.544(12) . ?
C0EA C270 1.549(12) . ?
C0EA C288 1.547(12) . ?
C172 C288 1.550(12) . ?
C172 C415 1.551(12) . ?
C1EA C270 1.550(12) . ?
C1EA C415 1.552(12) . ?
C132 C148 1.551(12) . ?
C148 C281 1.553(12) . ?
C281 C342 1.552(12) . ?
C296 C342 1.551(12) . ?
C678 C430 1.541(12) . ?
C149 C754 1.548(12) . ?
C149 C430 1.553(12) . ?
C754 C566 1.541(12) . ?
C2EA C150 1.544(8) . ?
C418 C707 1.544(8) . ?
C150 C249 1.546(8) . ?
C249 C707 1.548(8) . ?
C3EA C77 1.543(12) . ?
C3EA C373 1.543(12) . ?
C77 C752 1.545(12) . ?
C373 C621 1.539(12) . ?
C621 C315 1.539(12) . ?
C752 C315 1.542(12) . ?
C107 C218 1.550(12) . ?
C107 C283 1.547(12) . ?
C218 C193 1.540(12) . ?
C283 C253 1.539(12) . ?
C193 C884 1.553(12) . ?
C884 C253 1.551(12) . ?
C0BA C117 1.3900 . ?
C0BA C389 1.3900 . ?
C117 C609 1.3900 . ?
C609 C291 1.3900 . ?
C291 C1BA 1.3900 . ?
C1BA C389 1.3900 . ?
C4EA C94 1.543(12) . ?
C4EA C655 1.544(12) . ?
C94 C5EA 1.544(11) . ?
C5EA C238 1.542(12) . ?
C238 C473 1.541(12) . ?
C473 C655 1.541(11) . ?
C6EA C7EA 1.542(11) . ?
C6EA C590 1.540(12) . ?
C7EA C357 1.542(12) . ?
C202 C590 1.542(12) . ?
C202 C659 1.543(12) . ?
C357 C659 1.542(12) . ?
C141 C235 1.540(12) . ?
C141 C8EA 1.538(12) . ?
C9EA C235 1.539(12) . ?
C9EA C359 1.544(12) . ?
C0FA C8EA 1.541(12) . ?
C0FA C359 1.544(12) . ?
C2CA C298 1.539(12) . ?
C2CA C394 1.541(12) . ?
C3CA C356 1.546(12) . ?
C3CA C123 1.543(12) . ?
C298 C123 1.542(12) . ?
C356 C394 1.543(12) . ?
C192 C261 1.544(12) . ?
C192 C408 1.544(12) . ?
C169 C1FA 1.545(12) . ?
C169 C408 1.545(12) . ?
C1FA C276 1.544(12) . ?
C261 C276 1.544(12) . ?
C106 C2FA 1.541(12) . ?
C106 C272 1.542(12) . ?
C2FA C800 1.544(12) . ?
C272 C420 1.540(12) . ?
C420 C564 1.540(12) . ?
C564 C800 1.541(12) . ?
C36 C3FA 1.544(12) . ?
C36 C495 1.546(8) . ?
C3FA C860 1.539(11) . ?
C495 C955 1.543(8) . ?
C575 C860 1.542(11) . ?
C575 C955 1.543(12) . ?
C215 C341 1.543(11) . ?
C215 C748 1.543(12) . ?
C5FA C4FA 1.542(12) . ?
C4FA C748 1.545(12) . ?
C58 C0CA 1.543(12) . ?
C58 C211 1.540(11) . ?
C124 C136 1.540(12) . ?
C124 C211 1.542(12) . ?
C136 C209 1.542(11) . ?
C0CA C209 1.540(11) . ?
C175 C56 1.542(12) . ?
C175 C82 1.540(12) . ?
C306 C405 1.543(12) . ?
C306 C82 1.542(12) . ?
C405 C539 1.546(12) . ?
C539 C56 1.542(12) . ?
C39 C8CA 1.545(12) . ?
C39 C6FA 1.543(11) . ?
C154 C7FA 1.540(11) . ?
C154 C732 1.543(11) . ?
C7FA C6FA 1.540(12) . ?
C8CA C732 1.543(12) . ?

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
Au04 Au01 Au05 117.59(16) . . ?
Au04 Au01 Au06 53.04(12) . . ?
Au04 Au01 Au0C 177.42(16) . . ?
Au04 Au01 Au0P 128.83(17) . . ?
Au05 Au01 Au0C 63.54(12) . . ?
Au06 Au01 Au05 64.55(13) . . ?
Au06 Au01 Au0C 128.02(16) . . ?
Au08 Au01 Au04 123.20(18) . . ?
Au08 Au01 Au05 87.38(15) . . ?
Au08 Au01 Au06 121.16(16) . . ?
Au08 Au01 Au0C 58.75(13) . . ?
Au08 Au01 Au0D 175.1(2) . . ?
Au08 Au01 Au0P 60.73(13) . . ?
Au08 Au01 Au0V 61.64(14) . . ?
Au09 Au01 Au04 85.25(15) . . ?
Au09 Au01 Au05 63.16(13) . . ?
Au09 Au01 Au06 60.63(13) . . ?
Au09 Au01 Au08 60.58(13) . . ?
Au09 Au01 Au0C 97.30(14) . . ?
Au09 Au01 Au0D 120.67(18) . . ?
Au09 Au01 Au0P 121.31(17) . . ?
Au09 Au01 Au0V 60.32(14) . . ?
Au0D Au01 Au04 61.60(14) . . ?
Au0D Au01 Au05 89.19(15) . . ?
Au0D Au01 Au06 60.11(13) . . ?
Au0D Au01 Au0C 116.49(16) . . ?
Au0D Au01 Au0P 117.75(16) . . ?
Au0D Au01 Au0V 123.26(18) . . ?
Au0E Au01 Au04 88.92(16) . . ?
Au0E Au01 Au05 124.30(17) . . ?
Au0E Au01 Au06 119.22(17) . . ?
Au0E Au01 Au08 119.32(18) . . ?
Au0E Au01 Au09 172.3(2) . . ?
Au0E Au01 Au0C 88.56(15) . . ?
Au0E Au01 Au0D 60.18(14) . . ?
Au0E Au01 Au0P 59.29(13) . . ?
Au0E Au01 Au0V 112.36(18) . . ?
Au0F Au01 Au04 122.12(17) . . ?
Au0F Au01 Au05 63.84(14) . . ?
Au0F Au01 Au06 98.23(16) . . ?
Au0F Au01 Au08 114.67(18) . . ?
Au0F Au01 Au09 126.93(19) . . ?
Au0F Au01 Au0C 55.93(13) . . ?
Au0F Au01 Au0D 60.57(14) . . ?
Au0F Au01 Au0E 60.65(14) . . ?
Au0F Au01 Au0P 78.46(15) . . ?
Au0F Au01 Au0V 170.3(2) . . ?
Au0P Au01 Au05 113.51(16) . . ?
Au0P Au01 Au06 176.70(18) . . ?
Au0P Au01 Au0C 49.97(12) . . ?
Au0V Au01 Au04 62.13(14) . . ?
Au0V Au01 Au05 123.30(16) . . ?
Au0V Au01 Au06 91.12(16) . . ?
Au0V Au01 Au0C 119.50(17) . . ?
Au0V Au01 Au0P 92.18(16) . . ?
Au04 Au02 Au09 81.98(14) . . ?
Au04 Au02 Au0Q 97.45(16) . . ?
Au04 Au02 Au0R 129.88(18) . . ?
Au06 Au02 Au04 59.49(14) . . ?
Au06 Au02 Au09 59.86(13) . . ?
Au06 Au02 Au0Q 68.59(14) . . ?
Au06 Au02 Au0R 70.85(14) . . ?
Au0Q Au02 Au09 119.95(17) . . ?
Au0R Au02 Au09 67.06(13) . . ?
Au0R Au02 Au0Q 68.73(14) . . ?
P01U Au02 Au04 133.2(7) . . ?
P01U Au02 Au06 164.7(8) . . ?
P01U Au02 Au09 124.8(6) . . ?
P01U Au02 Au0Q 98.8(7) . . ?
P01U Au02 Au0R 96.9(7) . . ?
Au0A Au03 Au07 117.02(15) . . ?
Au0B Au03 Au07 60.09(12) . . ?
Au0B Au03 Au0A 56.94(12) . . ?
Au0I Au03 Au07 87.43(14) . . ?
Au0I Au03 Au0A 53.93(12) . . ?
Au0I Au03 Au0B 51.06(12) . . ?
Au0O Au03 Au07 53.51(12) . . ?
Au0O Au03 Au0A 85.82(13) . . ?
Au0O Au03 Au0B 51.91(12) . . ?
Au0O Au03 Au0I 102.95(15) . . ?
S019 Au03 Au07 140.7(5) . . ?
S019 Au03 Au0A 47.2(5) . . ?
S019 Au03 Au0B 94.4(5) . . ?
S019 Au03 Au0I 99.1(5) . . ?
S019 Au03 Au0O 87.4(5) . . ?
S01S Au03 Au07 44.8(6) . . ?
S01S Au03 Au0A 140.8(6) . . ?
S01S Au03 Au0B 94.4(6) . . ?
S01S Au03 Au0I 87.7(6) . . ?
S01S Au03 Au0O 96.8(6) . . ?
S01S Au03 S019 171.1(8) . . ?
Au01 Au04 Au0N 116.26(17) . . ?
Au02 Au04 Au01 98.15(15) . . ?
Au02 Au04 Au0D 122.15(18) . . ?
Au02 Au04 Au0N 92.97(15) . . ?
Au02 Au04 Au0V 73.88(14) . . ?
Au06 Au04 Au01 65.27(14) . . ?
Au06 Au04 Au02 59.66(14) . . ?
Au06 Au04 Au0D 62.49(14) . . ?
Au06 Au04 Au0N 67.80(14) . . ?
Au06 Au04 Au0V 94.78(16) . . ?
Au0D Au04 Au01 55.84(12) . . ?
Au0D Au04 Au0N 65.31(13) . . ?
Au0D Au04 Au0V 111.14(16) . . ?
Au0V Au04 Au01 55.68(13) . . ?
Au0V Au04 Au0N 162.13(17) . . ?
S01F Au04 Au01 105.5(5) . . ?
S01F Au04 Au02 133.2(6) . . ?
S01F Au04 Au06 166.6(6) . . ?
S01F Au04 Au0D 104.5(5) . . ?
S01F Au04 Au0N 111.0(5) . . ?
S01F Au04 Au0V 86.9(5) . . ?
Au01 Au05 Au06 56.83(11) . . ?
Au09 Au05 Au01 52.18(11) . . ?
Au09 Au05 Au06 54.63(11) . . ?
Au09 Au05 Au0F 104.00(15) . . ?
Au0F Au05 Au01 51.87(11) . . ?
Au0F Au05 Au06 86.12(13) . . ?
S01E Au05 Au01 96.0(5) . . ?
S01E Au05 Au06 48.5(5) . . ?
S01E Au05 Au09 100.4(6) . . ?
S01E Au05 Au0F 89.1(5) . . ?
S01P Au05 Au01 95.6(5) . . ?
S01P Au05 Au06 141.7(6) . . ?
S01P Au05 Au09 87.9(5) . . ?
S01P Au05 Au0F 96.9(5) . . ?
S01P Au05 S01E 168.3(7) . . ?
Au01 Au06 Au05 58.63(12) . . ?
Au01 Au06 Au0N 109.16(15) . . ?
Au01 Au06 Au0Q 153.30(17) . . ?
Au01 Au06 Au0R 119.33(15) . . ?
Au02 Au06 Au01 96.61(16) . . ?
Au02 Au06 Au05 125.76(16) . . ?
Au02 Au06 Au09 67.54(14) . . ?
Au02 Au06 Au0D 123.74(18) . . ?
Au02 Au06 Au0N 90.13(15) . . ?
Au02 Au06 Au0Q 60.49(14) . . ?
Au02 Au06 Au0R 57.94(13) . . ?
Au04 Au06 Au01 61.68(13) . . ?
Au04 Au06 Au02 60.85(14) . . ?
Au04 Au06 Au05 120.31(17) . . ?
Au04 Au06 Au09 86.50(16) . . ?
Au04 Au06 Au0D 62.90(14) . . ?
Au04 Au06 Au0N 61.67(13) . . ?
Au04 Au06 Au0Q 93.35(15) . . ?
Au04 Au06 Au0R 118.42(17) . . ?
Au09 Au06 Au01 54.08(12) . . ?
Au09 Au06 Au05 58.87(12) . . ?
Au09 Au06 Au0N 147.62(18) . . ?
Au09 Au06 Au0Q 119.58(16) . . ?
Au09 Au06 Au0R 65.26(13) . . ?
Au0D Au06 Au01 54.94(12) . . ?
Au0D Au06 Au05 83.08(13) . . ?
Au0D Au06 Au09 108.97(16) . . ?
Au0D Au06 Au0N 63.37(12) . . ?
Au0D Au06 Au0Q 124.28(16) . . ?
Au0D Au06 Au0R 173.44(17) . . ?
Au0N Au06 Au05 141.52(16) . . ?
Au0N Au06 Au0Q 61.05(12) . . ?
Au0N Au06 Au0R 123.14(15) . . ?
Au0Q Au06 Au05 145.00(16) . . ?
Au0Q Au06 Au0R 62.27(12) . . ?
Au0R Au06 Au05 91.02(13) . . ?
S01E Au06 Au01 94.4(6) . . ?
S01E Au06 Au02 153.9(5) . . ?
S01E Au06 Au04 144.2(5) . . ?
S01E Au06 Au05 44.7(6) . . ?
S01E Au06 Au09 100.9(6) . . ?
S01E Au06 Au0D 81.8(5) . . ?
S01E Au06 Au0N 108.4(6) . . ?
S01E Au06 Au0Q 112.1(6) . . ?
S01E Au06 Au0R 96.1(5) . . ?
Au0B Au07 Au03 57.17(11) . . ?
Au0B Au07 Au16 119.14(15) . . ?
Au0B Au07 Au17 153.12(16) . . ?
Au0K Au07 Au03 80.95(14) . . ?
Au0K Au07 Au0B 51.78(11) . . ?
Au0K Au07 Au14 67.21(14) . . ?
Au0K Au07 Au16 169.87(18) . . ?
Au0K Au07 Au17 129.69(17) . . ?
Au0O Au07 Au03 58.53(12) . . ?
Au0O Au07 Au0B 52.23(12) . . ?
Au0O Au07 Au0K 104.01(16) . . ?
Au0O Au07 Au14 143.25(18) . . ?
Au0O Au07 Au16 67.04(14) . . ?
Au0O Au07 Au17 117.69(17) . . ?
Au0X Au07 Au03 117.86(17) . . ?
Au0X Au07 Au0B 60.72(13) . . ?
Au0X Au07 Au0K 62.46(15) . . ?
Au0X Au07 Au0O 82.67(16) . . ?
Au0X Au07 Au14 61.35(14) . . ?
Au0X Au07 Au16 118.99(17) . . ?
Au0X Au07 Au17 94.98(17) . . ?
Au14 Au07 Au03 144.30(17) . . ?
Au14 Au07 Au0B 109.10(16) . . ?
Au14 Au07 Au16 122.72(17) . . ?
Au14 Au07 Au17 62.58(14) . . ?
Au15 Au07 Au03 124.15(17) . . ?
Au15 Au07 Au0B 96.41(16) . . ?
Au15 Au07 Au0K 122.97(19) . . ?
Au15 Au07 Au0O 66.47(15) . . ?
Au15 Au07 Au0X 60.57(16) . . ?
Au15 Au07 Au14 87.98(16) . . ?
Au15 Au07 Au16 58.98(15) . . ?
Au15 Au07 Au17 59.19(14) . . ?
Au16 Au07 Au03 90.01(14) . . ?
Au17 Au07 Au03 144.41(17) . . ?
Au17 Au07 Au16 60.37(14) . . ?
S01S Au07 Au03 44.9(6) . . ?
S01S Au07 Au0B 92.0(6) . . ?
S01S Au07 Au0K 80.0(6) . . ?
S01S Au07 Au0O 101.8(6) . . ?
S01S Au07 Au0X 141.9(6) . . ?
S01S Au07 Au14 111.0(7) . . ?
S01S Au07 Au15 155.5(7) . . ?
S01S Au07 Au16 96.9(6) . . ?
S01S Au07 Au17 114.9(6) . . ?
Au01 Au08 Au09 59.70(13) . . ?
Au01 Au08 Au0C 70.45(14) . . ?
Au01 Au08 Au0P 65.20(13) . . ?
Au01 Au08 Au0V 59.90(14) . . ?
Au09 Au08 Au0C 104.39(17) . . ?
Au09 Au08 Au0P 124.90(17) . . ?
Au09 Au08 Au0V 59.46(14) . . ?
Au0P Au08 Au0C 54.04(12) . . ?
Au0V Au08 Au0C 129.25(17) . . ?
Au0V Au08 Au0P 93.79(15) . . ?
S01R Au08 Au01 156.8(6) . . ?
S01R Au08 Au09 142.7(6) . . ?
S01R Au08 Au0C 92.9(6) . . ?
S01R Au08 Au0P 92.0(6) . . ?
S01R Au08 Au0V 130.2(5) . . ?
Au01 Au09 Au02 94.21(15) . . ?
Au01 Au09 Au05 64.67(13) . . ?
Au01 Au09 Au06 65.29(14) . . ?
Au01 Au09 Au08 59.72(13) . . ?
Au01 Au09 Au0R 127.46(17) . . ?
Au01 Au09 Au0V 60.58(14) . . ?
Au02 Au09 Au0R 53.56(11) . . ?
Au05 Au09 Au02 118.55(16) . . ?
Au05 Au09 Au0R 93.33(14) . . ?
Au06 Au09 Au02 52.61(12) . . ?
Au06 Au09 Au05 66.49(13) . . ?
Au06 Au09 Au0R 62.17(12) . . ?
Au08 Au09 Au02 131.99(17) . . ?
Au08 Au09 Au05 87.77(15) . . ?
Au08 Au09 Au06 124.96(16) . . ?
Au08 Au09 Au0R 172.33(17) . . ?
Au08 Au09 Au0V 61.44(14) . . ?
Au0V Au09 Au02 70.70(14) . . ?
Au0V Au09 Au05 125.06(16) . . ?
Au0V Au09 Au06 93.96(16) . . ?
Au0V Au09 Au0R 123.21(17) . . ?
S01G Au09 Au01 170.6(6) . . ?
S01G Au09 Au02 78.3(5) . . ?
S01G Au09 Au05 113.8(5) . . ?
S01G Au09 Au06 105.4(5) . . ?
S01G Au09 Au08 129.7(5) . . ?
S01G Au09 Au0R 43.2(5) . . ?
S01G Au09 Au0V 121.0(5) . . ?
Au0B Au0A Au03 59.13(12) . . ?
Au0B Au0A Au0L 109.73(15) . . ?
Au0B Au0A Au0S 152.36(17) . . ?
Au0B Au0A Au0W 118.84(16) . . ?
Au0G Au0A Au03 83.15(13) . . ?
Au0G Au0A Au0B 54.95(12) . . ?
Au0G Au0A Au0L 64.75(13) . . ?
Au0G Au0A Au0S 124.45(16) . . ?
Au0G Au0A Au0W 172.79(17) . . ?
Au0H Au0A Au03 125.38(17) . . ?
Au0H Au0A Au0B 95.50(16) . . ?
Au0H Au0A Au0G 123.23(18) . . ?
Au0H Au0A Au0I 66.68(15) . . ?
Au0H Au0A Au0J 60.81(15) . . ?
Au0H Au0A Au0L 88.93(15) . . ?
Au0H Au0A Au0S 60.64(14) . . ?
Au0H Au0A Au0W 58.68(14) . . ?
Au0I Au0A Au03 59.40(12) . . ?
Au0I Au0A Au0B 53.39(12) . . ?
Au0I Au0A Au0G 108.30(16) . . ?
Au0I Au0A Au0L 146.09(17) . . ?
Au0I Au0A Au0S 119.33(16) . . ?
Au0I Au0A Au0W 65.47(13) . . ?
Au0J Au0A Au03 120.49(17) . . ?
Au0J Au0A Au0B 61.37(13) . . ?
Au0J Au0A Au0G 62.44(14) . . ?
Au0J Au0A Au0I 85.97(16) . . ?
Au0J Au0A Au0L 60.99(13) . . ?
Au0J Au0A Au0S 92.97(15) . . ?
Au0J Au0A Au0W 119.16(17) . . ?
Au0L Au0A Au03 143.10(16) . . ?
Au0L Au0A Au0S 59.84(12) . . ?
Au0L Au0A Au0W 122.41(16) . . ?
Au0S Au0A Au03 145.17(16) . . ?
Au0S Au0A Au0W 62.76(13) . . ?
Au0W Au0A Au03 90.31(13) . . ?
S019 Au0A Au03 45.7(5) . . ?
S019 Au0A Au0B 95.0(5) . . ?
S019 Au0A Au0G 80.6(5) . . ?
S019 Au0A Au0H 155.5(6) . . ?
S019 Au0A Au0I 103.0(5) . . ?
S019 Au0A Au0J 142.9(5) . . ?
S019 Au0A Au0L 108.1(5) . . ?
S019 Au0A Au0S 112.4(5) . . ?
S019 Au0A Au0W 97.0(5) . . ?
Au03 Au0B Au07 62.74(12) . . ?
Au03 Au0B Au10 178.84(18) . . ?
Au07 Au0B Au10 116.24(15) . . ?
Au0A Au0B Au03 63.93(12) . . ?
Au0A Au0B Au07 126.66(16) . . ?
Au0A Au0B Au10 117.07(16) . . ?
Au0G Au0B Au03 88.44(16) . . ?
Au0G Au0B Au07 117.14(17) . . ?
Au0G Au0B Au0A 59.81(13) . . ?
Au0G Au0B Au0J 61.00(14) . . ?
Au0G Au0B Au0X 118.03(17) . . ?
Au0G Au0B Au10 91.62(15) . . ?
Au0I Au0B Au03 63.32(14) . . ?
Au0I Au0B Au07 96.36(15) . . ?
Au0I Au0B Au0A 59.99(13) . . ?
Au0I Au0B Au0G 119.75(19) . . ?
Au0I Au0B Au0J 84.62(16) . . ?
Au0I Au0B Au0K 60.91(14) . . ?
Au0I Au0B Au0O 125.76(19) . . ?
Au0I Au0B Au0U 61.27(15) . . ?
Au0I Au0B Au0X 121.88(17) . . ?
Au0I Au0B Au10 117.60(17) . . ?
Au0I Au0B Au13 173.1(2) . . ?
Au0J Au0B Au03 116.48(16) . . ?
Au0J Au0B Au07 178.12(18) . . ?
Au0J Au0B Au0A 52.55(12) . . ?
Au0J Au0B Au0X 130.15(17) . . ?
Au0J Au0B Au10 64.53(13) . . ?
Au0K Au0B Au03 88.03(15) . . ?
Au0K Au0B Au07 58.56(13) . . ?
Au0K Au0B Au0A 120.86(17) . . ?
Au0K Au0B Au0G 175.4(2) . . ?
Au0K Au0B Au0J 123.30(18) . . ?
Au0K Au0B Au0U 61.48(14) . . ?
Au0K Au0B Au0X 60.98(14) . . ?
Au0K Au0B Au10 91.84(16) . . ?
Au0K Au0B Au13 120.09(19) . . ?
Au0O Au0B Au03 62.46(14) . . ?
Au0O Au0B Au07 57.08(13) . . ?
Au0O Au0B Au0A 96.62(16) . . ?
Au0O Au0B Au0G 60.06(14) . . ?
Au0O Au0B Au0J 121.05(17) . . ?
Au0O Au0B Au0K 115.63(18) . . ?
Au0O Au0B Au0U 171.1(2) . . ?
Au0O Au0B Au0X 79.41(16) . . ?
Au0O Au0B Au10 116.60(17) . . ?
Au0O Au0B Au13 60.66(15) . . ?
Au0U Au0B Au03 124.38(17) . . ?
Au0U Au0B Au07 119.23(16) . . ?
Au0U Au0B Au0A 91.85(16) . . ?
Au0U Au0B Au0G 123.01(18) . . ?
Au0U Au0B Au0J 62.65(14) . . ?
Au0U Au0B Au0X 92.14(16) . . ?
Au0U Au0B Au10 56.47(14) . . ?
Au0X Au0B Au03 113.24(16) . . ?
Au0X Au0B Au07 50.54(12) . . ?
Au0X Au0B Au0A 175.99(18) . . ?
Au0X Au0B Au10 65.72(13) . . ?
Au13 Au0B Au03 122.96(18) . . ?
Au13 Au0B Au07 89.55(16) . . ?
Au13 Au0B Au0A 118.84(17) . . ?
Au13 Au0B Au0G 59.88(14) . . ?
Au13 Au0B Au0J 89.57(16) . . ?
Au13 Au0B Au0U 112.64(19) . . ?
Au13 Au0B Au0X 59.79(14) . . ?
Au13 Au0B Au10 56.17(14) . . ?
Au01 Au0C Au12 152.64(16) . . ?
Au08 Au0C Au01 50.80(11) . . ?
Au08 Au0C Au0Y 68.34(13) . . ?
Au08 Au0C Au11 169.95(18) . . ?
Au08 Au0C Au12 128.28(17) . . ?
Au0F Au0C Au01 51.56(12) . . ?
Au0F Au0C Au08 102.36(15) . . ?
Au0F Au0C Au0Y 140.86(18) . . ?
Au0F Au0C Au11 69.20(14) . . ?
Au0F Au0C Au12 119.94(16) . . ?
Au0M Au0C Au01 97.40(15) . . ?
Au0M Au0C Au08 122.04(19) . . ?
Au0M Au0C Au0F 68.67(15) . . ?
Au0M Au0C Au0P 60.41(15) . . ?
Au0M Au0C Au0Y 84.08(16) . . ?
Au0M Au0C Au11 60.98(15) . . ?
Au0M Au0C Au12 58.49(13) . . ?
Au0P Au0C Au01 60.03(13) . . ?
Au0P Au0C Au08 61.64(14) . . ?
Au0P Au0C Au0F 82.02(15) . . ?
Au0P Au0C Au0Y 59.79(14) . . ?
Au0P Au0C Au11 120.65(16) . . ?
Au0P Au0C Au12 94.44(16) . . ?
Au0Y Au0C Au01 108.26(16) . . ?
Au0Y Au0C Au12 60.15(13) . . ?
Au11 Au0C Au01 120.58(16) . . ?
Au11 Au0C Au0Y 121.61(16) . . ?
Au11 Au0C Au12 61.76(14) . . ?
S01P Au0C Au01 88.5(6) . . ?
S01P Au0C Au08 77.2(5) . . ?
S01P Au0C Au0F 100.4(6) . . ?
S01P Au0C Au0M 158.9(6) . . ?
S01P Au0C Au0P 138.0(5) . . ?
S01P Au0C Au0Y 113.4(6) . . ?
S01P Au0C Au11 98.6(5) . . ?
S01P Au0C Au12 118.7(6) . . ?
Au01 Au0D Au04 62.56(13) . . ?
Au01 Au0D Au06 64.94(13) . . ?
Au01 Au0D Au0F 59.00(14) . . ?
Au01 Au0D Au0N 116.87(16) . . ?
Au04 Au0D Au0N 59.29(13) . . ?
Au06 Au0D Au04 54.61(12) . . ?
Au06 Au0D Au0N 62.84(12) . . ?
Au0E Au0D Au01 59.24(13) . . ?
Au0E Au0D Au04 88.97(16) . . ?
Au0E Au0D Au06 123.03(17) . . ?
Au0E Au0D Au0F 59.80(14) . . ?
Au0E Au0D Au0N 137.52(19) . . ?
Au0F Au0D Au04 121.52(17) . . ?
Au0F Au0D Au06 100.43(16) . . ?
Au0F Au0D Au0N 160.03(18) . . ?
S01K Au0D Au01 162.0(6) . . ?
S01K Au0D Au04 102.1(6) . . ?
S01K Au0D Au06 98.9(6) . . ?
S01K Au0D Au0E 133.6(6) . . ?
S01K Au0D Au0F 135.8(6) . . ?
S01K Au0D Au0N 45.4(6) . . ?
Au01 Au0E Au0D 60.58(14) . . ?
Au01 Au0E Au0F 59.62(14) . . ?
Au01 Au0E Au0P 66.09(14) . . ?
Au01 Au0E Au0T 74.26(15) . . ?
Au01 Au0E Au0Z 141.16(19) . . ?
Au0D Au0E Au0P 124.69(17) . . ?
Au0D Au0E Au0T 103.92(17) . . ?
Au0D Au0E Au0Z 130.28(18) . . ?
Au0F Au0E Au0D 60.36(14) . . ?
Au0F Au0E Au0P 81.26(15) . . ?
Au0F Au0E Au0T 133.34(17) . . ?
Au0F Au0E Au0Z 91.83(16) . . ?
Au0P Au0E Au0T 73.68(15) . . ?
Au0P Au0E Au0Z 85.19(15) . . ?
Au0T Au0E Au0Z 123.66(17) . . ?
S3 Au0E Au01 174.4(7) . . ?
S3 Au0E Au0D 118.2(5) . . ?
S3 Au0E Au0F 125.1(7) . . ?
S3 Au0E Au0P 116.3(5) . . ?
S3 Au0E Au0T 101.3(6) . . ?
S3 Au0E Au0Z 44.2(6) . . ?
Au01 Au0F Au05 64.30(14) . . ?
Au01 Au0F Au0C 72.51(15) . . ?
Au01 Au0F Au0D 60.44(14) . . ?
Au01 Au0F Au0E 59.73(14) . . ?
Au01 Au0F Au0M 100.46(17) . . ?
Au05 Au0F Au0M 120.60(15) . . ?
Au0C Au0F Au05 68.91(13) . . ?
Au0C Au0F Au0M 52.13(12) . . ?
Au0D Au0F Au05 89.37(15) . . ?
Au0D Au0F Au0C 132.94(18) . . ?
Au0D Au0F Au0M 134.77(18) . . ?
Au0E Au0F Au05 123.84(17) . . ?
Au0E Au0F Au0C 97.65(17) . . ?
Au0E Au0F Au0D 59.84(14) . . ?
Au0E Au0F Au0M 75.03(15) . . ?
S020 Au0F Au01 168.8(7) . . ?
S020 Au0F Au05 104.9(7) . . ?
S020 Au0F Au0C 101.5(7) . . ?
S020 Au0F Au0D 124.8(7) . . ?
S020 Au0F Au0E 131.3(7) . . ?
S020 Au0F Au0M 82.3(8) . . ?
Au0A Au0G Au0L 61.92(12) . . ?
Au0B Au0G Au0A 65.24(14) . . ?
Au0B Au0G Au0J 62.56(14) . . ?
Au0B Au0G Au0L 115.66(17) . . ?
Au0J Au0G Au0A 54.45(13) . . ?
Au0J Au0G Au0L 57.92(12) . . ?
Au0O Au0G Au0A 99.52(16) . . ?
Au0O Au0G Au0B 59.04(14) . . ?
Au0O Au0G Au0J 121.60(18) . . ?
Au0O Au0G Au0L 158.66(18) . . ?
Au13 Au0G Au0A 123.67(18) . . ?
Au13 Au0G Au0B 59.36(14) . . ?
Au13 Au0G Au0J 90.19(17) . . ?
Au13 Au0G Au0L 137.85(19) . . ?
Au13 Au0G Au0O 60.14(15) . . ?
S01O Au0G Au0A 97.9(6) . . ?
S01O Au0G Au0B 159.4(7) . . ?
S01O Au0G Au0J 98.4(7) . . ?
S01O Au0G Au0L 43.7(7) . . ?
S01O Au0G Au0O 139.4(8) . . ?
S01O Au0G Au13 132.8(6) . . ?
Au0A Au0H Au0I 60.34(14) . . ?
Au0A Au0H Au0J 59.68(14) . . ?
Au0A Au0H Au0S 68.84(15) . . ?
Au0A Au0H Au0W 70.22(15) . . ?
Au0J Au0H Au0I 82.24(15) . . ?
Au0J Au0H Au0S 97.22(16) . . ?
Au0J Au0H Au0W 129.49(19) . . ?
Au0S Au0H Au0I 120.92(18) . . ?
Au0W Au0H Au0I 67.31(14) . . ?
Au0W Au0H Au0S 68.82(15) . . ?
P01B Au0H Au0A 164.7(6) . . ?
P01B Au0H Au0I 124.8(6) . . ?
P01B Au0H Au0J 132.6(6) . . ?
P01B Au0H Au0S 98.4(6) . . ?
P01B Au0H Au0W 97.8(6) . . ?
Au03 Au0I Au0W 92.19(15) . . ?
Au0A Au0I Au03 66.68(13) . . ?
Au0A Au0I Au0H 52.98(13) . . ?
Au0A Au0I Au0W 61.94(13) . . ?
Au0B Au0I Au03 65.63(14) . . ?
Au0B Au0I Au0A 66.62(14) . . ?
Au0B Au0I Au0H 95.22(16) . . ?
Au0B Au0I Au0K 60.14(14) . . ?
Au0B Au0I Au0U 60.27(15) . . ?
Au0B Au0I Au0W 128.54(18) . . ?
Au0H Au0I Au03 119.05(17) . . ?
Au0H Au0I Au0W 54.33(12) . . ?
Au0K Au0I Au03 88.89(16) . . ?
Au0K Au0I Au0A 126.70(18) . . ?
Au0K Au0I Au0H 132.43(19) . . ?
Au0K Au0I Au0U 60.89(14) . . ?
Au0K Au0I Au0W 170.64(18) . . ?
Au0U Au0I Au03 125.69(18) . . ?
Au0U Au0I Au0A 95.13(16) . . ?
Au0U Au0I Au0H 71.59(15) . . ?
Au0U Au0I Au0W 124.92(17) . . ?
S01X Au0I Au03 110.6(7) . . ?
S01X Au0I Au0A 106.9(6) . . ?
S01X Au0I Au0B 173.3(6) . . ?
S01X Au0I Au0H 81.7(6) . . ?
S01X Au0I Au0K 126.2(6) . . ?
S01X Au0I Au0U 123.7(7) . . ?
S01X Au0I Au0W 45.0(6) . . ?
Au0A Au0J Au0B 66.09(14) . . ?
Au0A Au0J Au0G 63.11(14) . . ?
Au0A Au0J Au0H 59.51(14) . . ?
Au0A Au0J Au0L 68.51(14) . . ?
Au0A Au0J Au0U 95.75(16) . . ?
Au0A Au0J Au10 129.40(17) . . ?
Au0B Au0J Au0L 118.89(17) . . ?
Au0B Au0J Au0U 55.17(13) . . ?
Au0B Au0J Au10 63.31(13) . . ?
Au0G Au0J Au0B 56.45(13) . . ?
Au0G Au0J Au0L 67.54(14) . . ?
Au0G Au0J Au0U 111.12(16) . . ?
Au0G Au0J Au10 88.57(15) . . ?
Au0H Au0J Au0B 97.65(16) . . ?
Au0H Au0J Au0G 122.60(18) . . ?
Au0H Au0J Au0L 92.46(16) . . ?
Au0H Au0J Au0U 74.10(15) . . ?
Au0H Au0J Au10 127.46(18) . . ?
Au0L Au0J Au10 140.05(17) . . ?
Au0U Au0J Au0L 163.33(18) . . ?
Au0U Au0J Au10 54.48(13) . . ?
S022 Au0J Au0A 170.5(8) . . ?
S022 Au0J Au0B 106.7(8) . . ?
S022 Au0J Au0G 108.0(8) . . ?
S022 Au0J Au0H 129.2(8) . . ?
S022 Au0J Au0L 112.2(7) . . ?
S022 Au0J Au0U 84.3(7) . . ?
S022 Au0J Au10 43.9(8) . . ?
Au07 Au0K Au14 58.95(13) . . ?
Au0B Au0K Au07 69.66(14) . . ?
Au0B Au0K Au0I 58.95(14) . . ?
Au0B Au0K Au0U 59.57(14) . . ?
Au0B Au0K Au0X 64.87(14) . . ?
Au0B Au0K Au14 116.70(17) . . ?
Au0I Au0K Au07 102.31(17) . . ?
Au0I Au0K Au0U 59.97(14) . . ?
Au0I Au0K Au0X 123.79(18) . . ?
Au0I Au0K Au14 158.51(19) . . ?
Au0U Au0K Au07 128.26(18) . . ?
Au0U Au0K Au0X 93.34(16) . . ?
Au0U Au0K Au14 138.83(18) . . ?
Au0X Au0K Au07 54.35(13) . . ?
Au0X Au0K Au14 56.19(13) . . ?
S01H Au0K Au07 95.5(6) . . ?
S01H Au0K Au0B 159.3(6) . . ?
S01H Au0K Au0I 140.8(6) . . ?
S01H Au0K Au0U 129.9(6) . . ?
S01H Au0K Au0X 94.9(6) . . ?
S01H Au0K Au14 43.0(6) . . ?
Au0A Au0L Au0G 53.33(11) . . ?
Au0J Au0L Au0A 50.50(12) . . ?
Au0J Au0L Au0G 54.54(12) . . ?
Au0J Au0L Au0S 86.80(14) . . ?
Au0S Au0L Au0A 60.09(12) . . ?
Au0S Au0L Au0G 113.30(15) . . ?
S01O Au0L Au0A 90.9(7) . . ?
S01O Au0L Au0G 44.6(7) . . ?
S01O Au0L Au0J 95.9(7) . . ?
S01O Au0L Au0S 139.4(7) . . ?
S01O Au0L S01T 172.6(10) . . ?
S01T Au0L Au0A 96.5(6) . . ?
S01T Au0L Au0G 142.1(7) . . ?
S01T Au0L Au0J 89.4(7) . . ?
S01T Au0L Au0S 45.9(7) . . ?
Au0C Au0M Au0F 59.20(13) . . ?
Au0C Au0M Au0P 60.81(14) . . ?
Au0C Au0M Au0Z 141.17(19) . . ?
Au0C Au0M Au11 67.92(15) . . ?
Au0C Au0M Au12 72.44(15) . . ?
Au0P Au0M Au0F 77.76(15) . . ?
Au0P Au0M Au0Z 92.98(18) . . ?
Au0P Au0M Au11 127.87(17) . . ?
Au0P Au0M Au12 103.27(17) . . ?
Au0Z Au0M Au0F 89.11(15) . . ?
Au0Z Au0M Au11 123.83(19) . . ?
Au0Z Au0M Au12 145.48(18) . . ?
Au11 Au0M Au0F 68.47(14) . . ?
Au11 Au0M Au12 68.06(16) . . ?
Au12 Au0M Au0F 123.79(17) . . ?
S01V Au0M Au0C 164.3(7) . . ?
S01V Au0M Au0F 118.1(6) . . ?
S01V Au0M Au0P 134.9(7) . . ?
S01V Au0M Au0Z 49.2(6) . . ?
S01V Au0M Au11 96.5(7) . . ?
S01V Au0M Au12 100.6(6) . . ?
Au04 Au0N Au06 50.52(11) . . ?
Au04 Au0N Au0D 55.40(12) . . ?
Au04 Au0N Au0Q 85.81(14) . . ?
Au06 Au0N Au0D 53.79(11) . . ?
Au06 Au0N Au0Q 59.56(11) . . ?
Au0D Au0N Au0Q 113.25(14) . . ?
S01K Au0N Au04 99.9(6) . . ?
S01K Au0N Au06 92.3(6) . . ?
S01K Au0N Au0D 47.0(6) . . ?
S01K Au0N Au0Q 138.1(7) . . ?
S01K Au0N S01L 170.1(9) . . ?
S01L Au0N Au04 89.3(7) . . ?
S01L Au0N Au06 96.5(6) . . ?
S01L Au0N Au0D 142.9(7) . . ?
S01L Au0N Au0Q 45.8(6) . . ?
Au07 Au0O Au03 67.95(13) . . ?
Au07 Au0O Au15 53.06(13) . . ?
Au0B Au0O Au03 65.63(14) . . ?
Au0B Au0O Au07 70.69(15) . . ?
Au0B Au0O Au0G 60.90(14) . . ?
Au0B Au0O Au13 59.90(15) . . ?
Au0B Au0O Au15 99.89(18) . . ?
Au0G Au0O Au03 90.58(15) . . ?
Au0G Au0O Au07 131.58(19) . . ?
Au0G Au0O Au13 59.91(15) . . ?
Au0G Au0O Au15 134.48(19) . . ?
Au13 Au0O Au03 125.35(18) . . ?
Au13 Au0O Au07 97.04(18) . . ?
Au13 Au0O Au15 74.68(16) . . ?
Au15 Au0O Au03 120.24(17) . . ?
S45 Au0O Au03 104.9(9) . . ?
S45 Au0O Au07 102.0(8) . . ?
S45 Au0O Au0B 169.5(9) . . ?
S45 Au0O Au0G 125.8(8) . . ?
S45 Au0O Au13 129.8(9) . . ?
S45 Au0O Au15 80.6(8) . . ?
Au08 Au0P Au01 54.07(12) . . ?
Au08 Au0P Au0Y 72.30(13) . . ?
Au0C Au0P Au01 70.00(14) . . ?
Au0C Au0P Au08 64.32(14) . . ?
Au0C Au0P Au0E 98.93(17) . . ?
Au0C Au0P Au0Y 68.20(15) . . ?
Au0E Au0P Au01 54.62(12) . . ?
Au0E Au0P Au08 108.13(16) . . ?
Au0E Au0P Au0Y 165.9(2) . . ?
Au0M Au0P Au01 102.90(17) . . ?
Au0M Au0P Au08 123.09(18) . . ?
Au0M Au0P Au0C 58.78(14) . . ?
Au0M Au0P Au0E 80.25(16) . . ?
Au0M Au0P Au0Y 87.77(16) . . ?
Au0Y Au0P Au01 122.08(16) . . ?
S01D Au0P Au01 96.7(6) . . ?
S01D Au0P Au08 88.2(6) . . ?
S01D Au0P Au0C 152.4(6) . . ?
S01D Au0P Au0E 91.8(6) . . ?
S01D Au0P Au0M 148.7(6) . . ?
S01D Au0P Au0Y 102.3(6) . . ?
Au02 Au0Q Au06 50.91(12) . . ?
Au02 Au0Q Au0N 83.69(14) . . ?
Au02 Au0Q Au0R 54.35(12) . . ?
Au06 Au0Q Au0N 59.39(11) . . ?
Au06 Au0Q Au0R 59.36(11) . . ?
Au0N Au0Q Au0R 118.60(15) . . ?
S01I Au0Q Au02 99.2(7) . . ?
S01I Au0Q Au06 87.7(6) . . ?
S01I Au0Q Au0N 134.9(6) . . ?
S01I Au0Q Au0R 44.9(7) . . ?
S01I Au0Q S01L 174.4(10) . . ?
S01L Au0Q Au02 86.4(7) . . ?
S01L Au0Q Au06 96.0(7) . . ?
S01L Au0Q Au0N 45.4(7) . . ?
S01L Au0Q Au0R 140.7(7) . . ?
Au02 Au0R Au06 51.21(12) . . ?
Au02 Au0R Au09 59.38(12) . . ?
Au02 Au0R Au0Q 56.92(13) . . ?
Au06 Au0R Au09 52.57(11) . . ?
Au06 Au0R Au0Q 58.37(11) . . ?
Au09 Au0R Au0Q 105.08(14) . . ?
S01G Au0R Au02 85.0(5) . . ?
S01G Au0R Au06 99.3(5) . . ?
S01G Au0R Au09 46.7(5) . . ?
S01G Au0R Au0Q 141.9(5) . . ?
S01G Au0R S01I 173.9(9) . . ?
S01I Au0R Au02 100.7(7) . . ?
S01I Au0R Au06 86.1(6) . . ?
S01I Au0R Au09 138.4(6) . . ?
S01I Au0R Au0Q 43.8(7) . . ?
Au0A Au0S Au0W 58.65(12) . . ?
Au0H Au0S Au0A 50.52(12) . . ?
Au0H Au0S Au0L 83.39(14) . . ?
Au0H Au0S Au0W 54.40(13) . . ?
Au0L Au0S Au0A 60.07(12) . . ?
Au0L Au0S Au0W 118.55(15) . . ?
S01T Au0S Au0A 96.7(6) . . ?
S01T Au0S Au0H 85.3(7) . . ?
S01T Au0S Au0L 46.2(6) . . ?
S01T Au0S Au0W 139.7(7) . . ?
S01T Au0S S01Z 176.9(11) . . ?
S01Z Au0S Au0A 84.2(6) . . ?
S01Z Au0S Au0H 97.5(8) . . ?
S01Z Au0S Au0L 132.7(7) . . ?
S01Z Au0S Au0W 43.1(8) . . ?
Au0E Au0T Au0V 100.86(16) . . ?
S01D Au0T Au0E 92.0(6) . . ?
S01D Au0T Au0V 86.5(6) . . ?
S01D Au0T S01F 168.8(9) . . ?
S01F Au0T Au0E 98.0(6) . . ?
S01F Au0T Au0V 86.6(5) . . ?
Au0B Au0U Au0I 58.46(14) . . ?
Au0B Au0U Au0J 62.19(14) . . ?
Au0B Au0U Au0K 58.95(14) . . ?
Au0B Au0U Au10 72.18(16) . . ?
Au0I Au0U Au0J 83.05(15) . . ?
Au0I Au0U Au0K 59.14(14) . . ?
Au0I Au0U Au10 130.47(19) . . ?
Au0K Au0U Au0J 120.36(18) . . ?
Au0K Au0U Au10 99.89(17) . . ?
Au10 Au0U Au0J 69.92(14) . . ?
P01N Au0U Au0B 167.6(7) . . ?
P01N Au0U Au0I 133.9(7) . . ?
P01N Au0U Au0J 116.1(6) . . ?
P01N Au0U Au0K 123.4(6) . . ?
P01N Au0U Au10 95.6(7) . . ?
Au01 Au0V Au04 62.19(14) . . ?
Au01 Au0V Au08 58.47(14) . . ?
Au01 Au0V Au0T 72.52(15) . . ?
Au04 Au0V Au0T 69.83(14) . . ?
Au08 Au0V Au04 120.12(18) . . ?
Au08 Au0V Au0T 98.81(16) . . ?
Au09 Au0V Au01 59.10(14) . . ?
Au09 Au0V Au04 84.69(16) . . ?
Au09 Au0V Au08 59.11(13) . . ?
Au09 Au0V Au0T 131.54(18) . . ?
P01Q Au0V Au01 168.9(6) . . ?
P01Q Au0V Au04 116.4(6) . . ?
P01Q Au0V Au08 123.3(6) . . ?
P01Q Au0V Au09 131.9(6) . . ?
P01Q Au0V Au0T 96.6(6) . . ?
Au0A Au0W Au0I 52.59(11) . . ?
Au0A Au0W Au0S 58.59(12) . . ?
Au0H Au0W Au0A 51.11(12) . . ?
Au0H Au0W Au0I 58.36(13) . . ?
Au0H Au0W Au0S 56.77(13) . . ?
Au0I Au0W Au0S 104.67(14) . . ?
S01X Au0W Au0A 98.0(5) . . ?
S01X Au0W Au0H 85.1(6) . . ?
S01X Au0W Au0I 45.4(5) . . ?
S01X Au0W Au0S 141.9(6) . . ?
S01Z Au0W Au0A 84.6(6) . . ?
S01Z Au0W Au0H 100.6(7) . . ?
S01Z Au0W Au0I 137.0(6) . . ?
S01Z Au0W Au0S 43.8(7) . . ?
S01Z Au0W S01X 174.1(10) . . ?
Au07 Au0X Au0B 68.74(14) . . ?
Au07 Au0X Au0K 63.19(14) . . ?
Au07 Au0X Au13 98.48(18) . . ?
Au07 Au0X Au14 66.67(15) . . ?
Au07 Au0X Au15 59.04(15) . . ?
Au0K Au0X Au0B 54.15(12) . . ?
Au0K Au0X Au14 69.32(14) . . ?
Au13 Au0X Au0B 54.83(13) . . ?
Au13 Au0X Au0K 108.44(17) . . ?
Au13 Au0X Au14 164.6(2) . . ?
Au14 Au0X Au0B 118.98(17) . . ?
Au15 Au0X Au0B 100.58(18) . . ?
Au15 Au0X Au0K 122.16(19) . . ?
Au15 Au0X Au13 78.17(17) . . ?
Au15 Au0X Au14 90.15(17) . . ?
S01A Au0X Au07 156.7(6) . . ?
S01A Au0X Au0B 97.7(7) . . ?
S01A Au0X Au0K 93.6(6) . . ?
S01A Au0X Au13 87.8(6) . . ?
S01A Au0X Au14 107.4(6) . . ?
S01A Au0X Au15 144.1(6) . . ?
Au0C Au0Y Au12 62.30(13) . . ?
Au0P Au0Y Au0C 52.01(12) . . ?
Au0P Au0Y Au12 91.10(15) . . ?
S01R Au0Y Au0C 90.2(6) . . ?
S01R Au0Y Au0P 93.1(5) . . ?
S01R Au0Y Au12 140.4(6) . . ?
S01R Au0Y S01Y 174.3(10) . . ?
S01Y Au0Y Au0C 94.9(9) . . ?
S01Y Au0Y Au0P 92.0(8) . . ?
S01Y Au0Y Au12 41.9(11) . . ?
Au0M Au0Z Au0E 71.55(13) . . ?
S01V Au0Z Au0E 123.6(6) . . ?
S01V Au0Z Au0M 53.4(5) . . ?
S3 Au0Z Au0E 49.7(5) . . ?
S3 Au0Z Au0M 121.0(6) . . ?
S3 Au0Z S01V 171.9(9) . . ?
Au0B Au10 Au0J 52.16(11) . . ?
Au0U Au10 Au0B 51.35(12) . . ?
Au0U Au10 Au0J 55.60(12) . . ?
Au13 Au10 Au0B 51.31(13) . . ?
Au13 Au10 Au0J 78.89(15) . . ?
Au13 Au10 Au0U 102.66(17) . . ?
S01A Au10 Au0B 91.7(6) . . ?
S01A Au10 Au0J 141.2(6) . . ?
S01A Au10 Au0U 92.4(6) . . ?
S01A Au10 Au13 89.1(7) . . ?
S01A Au10 S022 166.9(10) . . ?
S022 Au10 Au0B 98.0(7) . . ?
S022 Au10 Au0J 46.3(7) . . ?
S022 Au10 Au0U 87.0(8) . . ?
S022 Au10 Au13 103.8(7) . . ?
Au0C Au11 Au12 61.90(13) . . ?
Au0M Au11 Au0C 51.10(12) . . ?
Au0M Au11 Au12 56.15(14) . . ?
S01M Au11 Au0C 92.3(7) . . ?
S01M Au11 Au0M 100.1(8) . . ?
S01M Au11 Au12 44.3(8) . . ?
S01M Au11 S020 170.7(11) . . ?
S020 Au11 Au0C 96.7(8) . . ?
S020 Au11 Au0M 87.6(8) . . ?
S020 Au11 Au12 143.7(8) . . ?
Au0M Au12 Au0C 49.07(11) . . ?
Au0M Au12 Au0Y 77.52(15) . . ?
Au0M Au12 Au11 55.79(14) . . ?
Au0Y Au12 Au0C 57.55(12) . . ?
Au0Y Au12 Au11 113.64(15) . . ?
Au11 Au12 Au0C 56.34(12) . . ?
S01M Au12 Au0C 87.0(6) . . ?
S01M Au12 Au0M 99.0(7) . . ?
S01M Au12 Au0Y 136.4(6) . . ?
S01M Au12 Au11 43.5(6) . . ?
S01Y Au12 Au0C 93.9(7) . . ?
S01Y Au12 Au0M 79.8(8) . . ?
S01Y Au12 Au0Y 45.8(6) . . ?
S01Y Au12 Au11 135.5(9) . . ?
S01Y Au12 S01M 177.3(10) . . ?
Au0B Au13 Au0G 60.76(14) . . ?
Au0B Au13 Au0O 59.44(14) . . ?
Au0B Au13 Au0X 65.38(15) . . ?
Au0B Au13 Au10 72.51(16) . . ?
Au0B Au13 Au18 141.7(2) . . ?
Au0G Au13 Au0O 59.96(15) . . ?
Au0G Au13 Au0X 124.29(18) . . ?
Au0G Au13 Au10 102.10(18) . . ?
Au0G Au13 Au18 131.2(2) . . ?
Au0O Au13 Au0X 81.58(16) . . ?
Au0O Au13 Au10 131.64(19) . . ?
Au0O Au13 Au18 93.32(18) . . ?
Au0X Au13 Au10 73.53(16) . . ?
Au0X Au13 Au18 85.75(17) . . ?
Au10 Au13 Au18 124.52(19) . . ?
S023 Au13 Au0B 166.9(7) . . ?
S023 Au13 Au0G 120.2(7) . . ?
S023 Au13 Au0O 133.4(7) . . ?
S023 Au13 Au0X 115.5(7) . . ?
S023 Au13 Au10 94.9(7) . . ?
S023 Au13 Au18 49.1(7) . . ?
Au07 Au14 Au0K 53.84(12) . . ?
Au07 Au14 Au17 60.49(13) . . ?
Au0X Au14 Au07 51.98(13) . . ?
Au0X Au14 Au0K 54.49(13) . . ?
Au0X Au14 Au17 88.13(16) . . ?
Au17 Au14 Au0K 114.26(16) . . ?
S01H Au14 Au07 92.6(5) . . ?
S01H Au14 Au0K 45.0(5) . . ?
S01H Au14 Au0X 95.2(6) . . ?
S01H Au14 Au17 142.3(6) . . ?
S021 Au14 Au07 96.7(7) . . ?
S021 Au14 Au0K 143.2(6) . . ?
S021 Au14 Au0X 90.9(6) . . ?
S021 Au14 Au17 44.8(7) . . ?
S021 Au14 S01H 170.6(8) . . ?
Au07 Au15 Au0O 60.47(14) . . ?
Au07 Au15 Au0X 60.39(15) . . ?
Au07 Au15 Au16 70.99(15) . . ?
Au07 Au15 Au17 70.59(15) . . ?
Au07 Au15 Au18 141.2(2) . . ?
Au0X Au15 Au0O 79.71(16) . . ?
Au0X Au15 Au16 130.67(19) . . ?
Au0X Au15 Au17 101.93(18) . . ?
Au0X Au15 Au18 91.76(19) . . ?
Au16 Au15 Au0O 69.29(15) . . ?
Au16 Au15 Au18 124.5(2) . . ?
Au17 Au15 Au0O 122.24(18) . . ?
Au17 Au15 Au16 67.20(16) . . ?
Au17 Au15 Au18 146.4(2) . . ?
Au18 Au15 Au0O 90.11(16) . . ?
S01J Au15 Au07 165.6(8) . . ?
S01J Au15 Au0O 116.4(7) . . ?
S01J Au15 Au0X 134.0(8) . . ?
S01J Au15 Au16 94.6(8) . . ?
S01J Au15 Au17 103.3(7) . . ?
S01J Au15 Au18 48.6(7) . . ?
Au07 Au16 Au17 59.56(13) . . ?
Au15 Au16 Au07 50.03(12) . . ?
Au15 Au16 Au17 56.38(14) . . ?
S01W Au16 Au07 90.9(7) . . ?
S01W Au16 Au15 99.2(8) . . ?
S01W Au16 Au17 43.3(8) . . ?
S45 Au16 Au07 92.7(9) . . ?
S45 Au16 Au15 83.5(9) . . ?
S45 Au16 Au17 139.6(10) . . ?
S45 Au16 S01W 176.4(12) . . ?
Au07 Au17 Au14 56.93(12) . . ?
Au07 Au17 Au16 60.07(13) . . ?
Au15 Au17 Au07 50.22(12) . . ?
Au15 Au17 Au14 79.65(15) . . ?
Au15 Au17 Au16 56.42(14) . . ?
Au16 Au17 Au14 116.80(16) . . ?
S01W Au17 Au07 92.1(6) . . ?
S01W Au17 Au14 140.1(6) . . ?
S01W Au17 Au15 100.3(7) . . ?
S01W Au17 Au16 44.4(7) . . ?
S01W Au17 S021 175.1(9) . . ?
S021 Au17 Au07 92.8(7) . . ?
S021 Au17 Au14 43.9(7) . . ?
S021 Au17 Au15 83.0(6) . . ?
S021 Au17 Au16 139.2(6) . . ?
Au15 Au18 Au13 71.09(15) . . ?
S01J Au18 Au13 122.3(6) . . ?
S01J Au18 Au15 53.3(5) . . ?
S01J Au18 S023 171.3(9) . . ?
S023 Au18 Au13 49.6(6) . . ?
S023 Au18 Au15 119.7(7) . . ?
Au03 S019 Au0A 87.1(7) . . ?
C320 S019 Au03 106(2) . . ?
C320 S019 Au0A 116(3) . . ?
Au10 S01A Au0X 97.1(9) . . ?
C165 S01A Au0X 107(3) . . ?
C165 S01A Au10 103(3) . . ?
C156 P01B Au0H 119(3) . . ?
C156 P01B C200 105(3) . . ?
C156 P01B C6AA 103(4) . . ?
C200 P01B Au0H 117(3) . . ?
C200 P01B C6AA 97(3) . . ?
C6AA P01B Au0H 112(3) . . ?
Au0T S01D Au0P 95.9(9) . . ?
C6EA S01D Au0P 110(2) . . ?
C6EA S01D Au0T 120(2) . . ?
Au05 S01E Au06 86.8(8) . . ?
C115 S01E Au05 111(2) . . ?
C115 S01E Au06 106.4(19) . . ?
Au0T S01F Au04 94.4(8) . . ?
C39 S01F Au04 109(2) . . ?
C39 S01F Au0T 109.8(18) . . ?
Au0R S01G Au09 90.0(7) . . ?
C104 S01G Au09 112(2) . . ?
C104 S01G Au0R 103.4(18) . . ?
Au14 S01H Au0K 92.0(8) . . ?
C2CA S01H Au0K 106(2) . . ?
C2CA S01H Au14 101(3) . . ?
Au0Q S01I Au0R 91.3(11) . . ?
C4EA S01I Au0Q 112(2) . . ?
C4EA S01I Au0R 106(2) . . ?
Au18 S01J Au15 78.1(8) . . ?
C107 S01J Au15 96.9(17) . . ?
C107 S01J Au18 93.2(16) . . ?
Au0N S01K Au0D 87.6(9) . . ?
C0DA S01K Au0D 107(2) . . ?
C0DA S01K Au0N 108(2) . . ?
Au0N S01L Au0Q 88.8(10) . . ?
C9AA S01L Au0N 105(2) . . ?
C9AA S01L Au0Q 106(2) . . ?
Au11 S01M Au12 92.2(9) . . ?
C141 S01M Au11 104(2) . . ?
C141 S01M Au12 112(2) . . ?
C0AA P01N Au0U 118(2) . . ?
C0AA P01N C99 106(3) . . ?
C99 P01N Au0U 113.2(19) . . ?
C6DA P01N Au0U 107(4) . . ?
C6DA P01N C0AA 105(4) . . ?
C6DA P01N C99 107(4) . . ?
Au0L S01O Au0G 91.7(11) . . ?
C139 S01O Au0G 105(3) . . ?
C139 S01O Au0L 103(3) . . ?
Au05 S01P Au0C 91.2(8) . . ?
C58 S01P Au05 106.5(19) . . ?
C58 S01P Au0C 105.7(18) . . ?
C179 P01Q Au0V 113(3) . . ?
C381 P01Q Au0V 112(2) . . ?
C381 P01Q C179 103(3) . . ?
C0BA P01Q Au0V 110.9(12) . . ?
C0BA P01Q C179 106(3) . . ?
C0BA P01Q C381 110.8(16) . . ?
Au0Y S01R Au08 95.1(9) . . ?
C175 S01R Au08 108(3) . . ?
C175 S01R Au0Y 106(2) . . ?
Au07 S01S Au03 90.3(8) . . ?
C152 S01S Au03 107.4(13) . . ?
C152 S01S Au07 110(2) . . ?
Au0S S01T Au0L 87.9(9) . . ?
C88 S01T Au0L 109(2) . . ?
C88 S01T Au0S 108(3) . . ?
C118 P01U Au02 115(3) . . ?
C166 P01U Au02 106(3) . . ?
C166 P01U C118 106(4) . . ?
C275 P01U Au02 116(3) . . ?
C275 P01U C118 104(3) . . ?
C275 P01U C166 109(3) . . ?
Au0Z S01V Au0M 77.4(7) . . ?
C157 S01V Au0M 103.3(13) . . ?
C157 S01V Au0Z 119.5(14) . . ?
Au17 S01W Au16 92.3(11) . . ?
C106 S01W Au16 105(2) . . ?
C106 S01W Au17 108(3) . . ?
Au0W S01X Au0I 89.6(8) . . ?
C0EA S01X Au0I 119(3) . . ?
C0EA S01X Au0W 104(3) . . ?
Au12 S01Y Au0Y 92.3(12) . . ?
C3EA S01Y Au0Y 104(3) . . ?
C3EA S01Y Au12 105(3) . . ?
Au0W S01Z Au0S 93.0(12) . . ?
C144 S01Z Au0S 109.0(19) . . ?
C144 S01Z Au0W 107(2) . . ?
Au11 S020 Au0F 92.2(10) . . ?
C9BA S020 Au0F 114(3) . . ?
C9BA S020 Au11 123(3) . . ?
Au14 S021 Au17 91.3(11) . . ?
C3AA S021 Au14 108(2) . . ?
C3AA S021 Au17 106(2) . . ?
Au10 S022 Au0J 89.9(11) . . ?
C36 S022 Au0J 107.9(15) . . ?
C36 S022 Au10 109.8(18) . . ?
Au18 S023 Au13 81.3(8) . . ?
C30 S023 Au13 102(3) . . ?
C30 S023 Au18 104(3) . . ?
Au16 S45 Au0O 98.0(14) . . ?
C192 S45 Au0O 112(3) . . ?
C192 S45 Au16 112(3) . . ?
Au0Z S3 Au0E 86.1(8) . . ?
C38 S3 Au0E 102.6(18) . . ?
C38 S3 Au0Z 109(2) . . ?
C184 C73 C113 107.8(11) . . ?
C184 C88 S01T 103(4) . . ?
C184 C88 C7AA 109(4) . . ?
C7AA C88 S01T 107(4) . . ?
C151 C96 C120 116(2) . . ?
C114 C104 S01G 118(4) . . ?
C114 C104 C125 107.4(11) . . ?
C125 C104 S01G 114(4) . . ?
C183 C110 C320 107.5(10) . . ?
C318 C113 C73 102(4) . . ?
C104 C114 C158 109(5) . . ?
C5FA C115 S01E 104(3) . . ?
C341 C115 S01E 109(3) . . ?
C341 C115 C5FA 107.6(10) . . ?
C164 C118 P01U 114(5) . . ?
C152 C120 C96 105(2) . . ?
C104 C125 C367 117(4) . . ?
C170 C144 S01Z 108(3) . . ?
C170 C144 C385 107.4(10) . . ?
C385 C144 S01Z 101(3) . . ?
C96 C151 C491 113(4) . . ?
C120 C152 S01S 111(2) . . ?
C120 C152 C3BA 107.7(11) . . ?
C3BA C152 S01S 111(2) . . ?
C179 C164 C118 101(5) . . ?
C397 C166 P01U 119(4) . . ?
C397 C166 C171 120.0 . . ?
C171 C166 P01U 121(4) . . ?
C166 C397 C490 120.00(5) . . ?
C199 C490 C397 120.0 . . ?
C490 C199 C159 120.0 . . ?
C171 C159 C199 120.0 . . ?
C159 C171 C166 120.0 . . ?
C256 C170 C144 107.7(10) . . ?
C164 C179 P01Q 104(4) . . ?
Cl31 C181 Cl13 112(4) . . ?
C196 C183 C110 108(6) . . ?
C73 C184 C88 100(4) . . ?
C250 C195 C320 107.6(11) . . ?
C3DA C0AA P01N 117(3) . . ?
C3DA C0AA C1AA 120.0 . . ?
C1AA C0AA P01N 123(3) . . ?
C198 C3DA C0AA 120.0 . . ?
C7DA C198 C3DA 120.00(5) . . ?
C198 C7DA C8DA 120.0 . . ?
C7DA C8DA C1AA 120.0 . . ?
C8DA C1AA C0AA 120.00(7) . . ?
C318 C7AA C88 102.6(17) . . ?
C183 C196 C250 107.7(11) . . ?
C2BA C158 C114 109(6) . . ?
C158 C2BA C367 107.7(11) . . ?
C678 C157 S01V 107.2(10) . . ?
C678 C157 C566 106.3(11) . . ?
C566 C157 S01V 107.2(10) . . ?
C279 C8BA C4AA 104.0(16) . . ?
C196 C250 C195 106(5) . . ?
C8BA C279 C3AA 107.0(10) . . ?
C295 C9BA S020 95(5) . . ?
C4BA C9BA S020 89(5) . . ?
C4BA C9BA C295 101(5) . . ?
C223 C229 C295 107.2(11) . . ?
C225 C201 C256 107.5(10) . . ?
C201 C225 C385 107.4(10) . . ?
C170 C256 C201 107.6(10) . . ?
Cl16 C6CA Cl6 104(9) . . ?
C7CA C165 S01A 103(6) . . ?
C7CA C165 C329 103(8) . . ?
C329 C165 S01A 106(7) . . ?
C165 C7CA C258 111(8) . . ?
C7CA C258 C188 122(8) . . ?
C2DA C188 C258 104(7) . . ?
C329 C2DA C188 114(8) . . ?
C165 C329 C2DA 97(8) . . ?
C2AA C99 P01N 119(3) . . ?
C2AA C99 C224 120.0 . . ?
C224 C99 P01N 121(3) . . ?
C99 C2AA C4DA 120.0 . . ?
C2AA C4DA C5DA 120.0 . . ?
C268 C5DA C4DA 120.0 . . ?
C224 C268 C5DA 120.0 . . ?
C268 C224 C99 120.0 . . ?
C5BA C156 P01B 111(5) . . ?
C156 C5BA C6DA 105(6) . . ?
C5BA C6DA P01N 117(6) . . ?
C185 C232 C381 120.0 . . ?
C232 C185 C9DA 120.0 . . ?
C395 C9DA C185 120.0 . . ?
C9DA C395 C335 120.0 . . ?
C381 C335 C395 120.0 . . ?
C232 C381 P01Q 121(3) . . ?
C335 C381 P01Q 119(3) . . ?
C335 C381 C232 120.0 . . ?
C162 C275 P01U 123(4) . . ?
C162 C275 C177 120.0 . . ?
C177 C275 P01U 116(4) . . ?
C275 C162 C216 120.0 . . ?
C6BA C216 C162 120.00(5) . . ?
C216 C6BA C246 120.0 . . ?
C177 C246 C6BA 120.0 . . ?
C246 C177 C275 120.00(6) . . ?
C387 C200 P01B 119(3) . . ?
C387 C200 C375 120.00(6) . . ?
C375 C200 P01B 121(4) . . ?
C200 C387 C219 120.0 . . ?
C5AA C219 C387 120.0 . . ?
C274 C5AA C219 120.00(5) . . ?
C5AA C274 C375 120.0 . . ?
C274 C375 C200 120.0 . . ?
C143 C6AA P01B 121(4) . . ?
C143 C6AA C493 120.0 . . ?
C493 C6AA P01B 119(4) . . ?
C339 C143 C6AA 120.00(7) . . ?
C285 C339 C143 120.00(5) . . ?
C339 C285 C7BA 120.0 . . ?
C493 C7BA C285 120.00(6) . . ?
C7BA C493 C6AA 120.00(6) . . ?
C110 C320 S019 106(4) . . ?
C195 C320 S019 118(4) . . ?
C195 C320 C110 122(5) . . ?
C7AA C318 C113 110(4) . . ?
C144 C385 C225 107.4(9) . . ?
C279 C3AA S021 104(3) . . ?
C33 C3AA S021 112(3) . . ?
C33 C3AA C279 107.1(10) . . ?
C3AA C33 C9CA 108.8(11) . . ?
C8BA C4AA C9CA 107.1(10) . . ?
C33 C9CA C4AA 107.1(10) . . ?
C2EA C38 S3 108(3) . . ?
C418 C38 S3 114(3) . . ?
C418 C38 C2EA 107.8(8) . . ?
C132 C30 S023 113(5) . . ?
C132 C30 C296 107.4(11) . . ?
C296 C30 S023 121(5) . . ?
C358 C8AA C227 107(5) . . ?
C139 C227 C8AA 107.6(11) . . ?
C227 C139 S01O 110(4) . . ?
C189 C139 S01O 110(4) . . ?
C189 C139 C227 107.8(11) . . ?
C8AA C358 C360 108(7) . . ?
C189 C360 C358 107.3(11) . . ?
C139 C189 C360 114(3) . . ?
C152 C3BA C491 105(5) . . ?
C9BA C295 C229 107.1(11) . . ?
C4BA C1CA C223 107.1(11) . . ?
C229 C223 C1CA 101(5) . . ?
C9BA C4BA C1CA 91(6) . . ?
C4CA C9AA S01L 101(4) . . ?
C234 C9AA S01L 115(5) . . ?
C234 C9AA C4CA 107.3(11) . . ?
C9AA C4CA C239 102(5) . . ?
C109 C234 C9AA 110(6) . . ?
C234 C109 C5CA 107.8(11) . . ?
C239 C5CA C109 104(6) . . ?
C5CA C239 C4CA 118(7) . . ?
C259 C0DA S01K 107(4) . . ?
C506 C0DA S01K 109(3) . . ?
C506 C0DA C259 107.1(11) . . ?
C1DA C259 C0DA 107.3(10) . . ?
C1DA C226 C269 106.9(10) . . ?
C259 C1DA C226 108.9(11) . . ?
C506 C269 C226 106.7(11) . . ?
C0DA C506 C269 103.7(16) . . ?
C270 C0EA S01X 114(6) . . ?
C288 C0EA S01X 110(5) . . ?
C288 C0EA C270 107.8(11) . . ?
C288 C172 C415 107.4(11) . . ?
C270 C1EA C415 107.3(11) . . ?
C0EA C270 C1EA 107.5(11) . . ?
C0EA C288 C172 103(4) . . ?
C172 C415 C1EA 106(4) . . ?
C30 C132 C148 117(6) . . ?
C132 C148 C281 102(5) . . ?
C342 C281 C148 107.0(11) . . ?
C30 C296 C342 107.5(11) . . ?
C296 C342 C281 99(4) . . ?
C151 C491 C3BA 107.2(11) . . ?
C430 C678 C157 108.2(11) . . ?
C754 C149 C430 106.4(11) . . ?
C566 C754 C149 103.3(16) . . ?
C678 C430 C149 103.9(15) . . ?
C754 C566 C157 107.7(11) . . ?
C150 C2EA C38 107.3(9) . . ?
C38 C418 C707 107.8(9) . . ?
C2EA C150 C249 107.4(9) . . ?
C150 C249 C707 106.5(8) . . ?
C418 C707 C249 106.9(9) . . ?
C77 C3EA S01Y 115(5) . . ?
C77 C3EA C373 107.4(10) . . ?
C373 C3EA S01Y 99(5) . . ?
C3EA C77 C752 107.3(10) . . ?
C621 C373 C3EA 107.8(10) . . ?
C373 C621 C315 107.9(11) . . ?
C315 C752 C77 107.4(10) . . ?
C621 C315 C752 107.7(10) . . ?
C2BA C367 C125 112(5) . . ?
C218 C107 S01J 107.1(11) . . ?
C283 C107 S01J 107.4(11) . . ?
C283 C107 C218 106.7(11) . . ?
C193 C218 C107 103.4(15) . . ?
C253 C283 C107 103.7(15) . . ?
C218 C193 C884 107.8(10) . . ?
C253 C884 C193 106.0(11) . . ?
C283 C253 C884 108.0(10) . . ?
C117 C0BA P01Q 120.0(9) . . ?
C117 C0BA C389 120.0 . . ?
C389 C0BA P01Q 120.0(9) . . ?
C0BA C117 C609 120.0 . . ?
C291 C609 C117 120.0 . . ?
C609 C291 C1BA 120.0 . . ?
C389 C1BA C291 120.0 . . ?
C1BA C389 C0BA 120.0 . . ?
C94 C4EA S01I 109(4) . . ?
C94 C4EA C655 107.3(10) . . ?
C655 C4EA S01I 109(4) . . ?
C4EA C94 C5EA 107.3(10) . . ?
C238 C5EA C94 107.5(10) . . ?
C473 C238 C5EA 107.7(10) . . ?
C238 C473 C655 107.8(11) . . ?
C473 C655 C4EA 107.5(10) . . ?
C7EA C6EA S01D 109(4) . . ?
C590 C6EA S01D 102(4) . . ?
C590 C6EA C7EA 107.7(10) . . ?
C357 C7EA C6EA 107.7(10) . . ?
C590 C202 C659 107.6(10) . . ?
C7EA C357 C659 107.5(10) . . ?
C6EA C590 C202 107.7(10) . . ?
C357 C659 C202 107.6(10) . . ?
C235 C141 S01M 111(3) . . ?
C8EA C141 S01M 106(3) . . ?
C8EA C141 C235 108.3(10) . . ?
C235 C9EA C359 107.6(10) . . ?
C8EA C0FA C359 107.6(10) . . ?
C9EA C235 C141 108.0(10) . . ?
C141 C8EA C0FA 108.1(10) . . ?
C0FA C359 C9EA 107.2(10) . . ?
C298 C2CA S01H 112(4) . . ?
C298 C2CA C394 107.8(11) . . ?
C394 C2CA S01H 105(4) . . ?
C123 C3CA C356 107.3(10) . . ?
C2CA C298 C123 107.8(10) . . ?
C394 C356 C3CA 107.3(10) . . ?
C2CA C394 C356 107.7(11) . . ?
C298 C123 C3CA 107.5(11) . . ?
C261 C192 S45 107(5) . . ?
C261 C192 C408 107.3(10) . . ?
C408 C192 S45 100(5) . . ?
C408 C169 C1FA 107.2(10) . . ?
C276 C1FA C169 107.2(10) . . ?
C276 C261 C192 107.4(10) . . ?
C1FA C276 C261 107.4(11) . . ?
C192 C408 C169 107.2(10) . . ?
C2FA C106 S01W 109(4) . . ?
C2FA C106 C272 107.6(11) . . ?
C272 C106 S01W 117(4) . . ?
C106 C2FA C800 107.7(11) . . ?
C420 C272 C106 107.9(10) . . ?
C272 C420 C564 107.9(11) . . ?
C420 C564 C800 107.8(10) . . ?
C564 C800 C2FA 107.6(10) . . ?
C3FA C36 S022 112.8(11) . . ?
C3FA C36 C495 106.8(9) . . ?
C495 C36 S022 111.9(17) . . ?
C860 C3FA C36 107.5(10) . . ?
C955 C495 C36 107.4(9) . . ?
C860 C575 C955 107.0(10) . . ?
C3FA C860 C575 107.4(10) . . ?
C575 C955 C495 107.4(9) . . ?
C341 C215 C748 107.6(10) . . ?
C4FA C5FA C115 107.5(10) . . ?
C115 C341 C215 107.8(10) . . ?
C5FA C4FA C748 107.3(10) . . ?
C215 C748 C4FA 107.4(10) . . ?
C0CA C58 S01P 108(3) . . ?
C211 C58 S01P 110(3) . . ?
C211 C58 C0CA 107.8(10) . . ?
C136 C124 C211 107.7(10) . . ?
C124 C136 C209 107.7(10) . . ?
C209 C0CA C58 107.9(10) . . ?
C0CA C209 C136 107.9(10) . . ?
C58 C211 C124 107.8(10) . . ?
C56 C175 S01R 108(4) . . ?
C82 C175 S01R 117(4) . . ?
C82 C175 C56 107.9(11) . . ?
C82 C306 C405 107.4(10) . . ?
C306 C405 C539 107.1(11) . . ?
C56 C539 C405 107.3(10) . . ?
C175 C56 C539 107.7(10) . . ?
C175 C82 C306 107.8(10) . . ?
C8CA C39 S01F 109(4) . . ?
C6FA C39 S01F 106(3) . . ?
C6FA C39 C8CA 107.4(10) . . ?
C7FA C154 C732 107.7(10) . . ?
C6FA C7FA C154 107.9(10) . . ?
C732 C8CA C39 107.3(10) . . ?
C7FA C6FA C39 107.9(10) . . ?
C154 C732 C8CA 107.4(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
