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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_marco1
_database_code_depnum_ccdc_archive 'CCDC 2408349'
loop_
_audit_author_name
_audit_author_address
'Craig Robertson'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C62 H54 Au N2 P4 S2), 2(F6 P)'
_chemical_formula_sum            'C124 H108 Au2 F12 N4 P10 S4'
_chemical_formula_weight         2714.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20S2P3F6Au
_chemical_oxdiff_usercomment     'Marco 1 Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2295(3)
_cell_length_b                   21.7084(6)
_cell_length_c                   24.2101(5)
_cell_angle_alpha                74.296(2)
_cell_angle_beta                 89.995(2)
_cell_angle_gamma                74.781(2)
_cell_volume                     5953.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25476
_cell_measurement_temperature    109(14)
_cell_measurement_theta_max      26.3440
_cell_measurement_theta_min      1.7320
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  75.00   0.50    4.93    --  -12.10  57.00 -90.00  246
  2  ω    -69.00  26.00   0.50    4.93    --  -12.10 -68.00  90.00  190
  3  ω    -82.00  -3.00   0.50    4.93    --  -12.10 -57.00 150.00  158
  4  ω    -33.00  23.00   0.50    4.93    --  -12.10 -68.00 -60.00  112
  5  ω    -12.00  75.00   0.50    4.93    --  -12.10  68.00-150.00  174
  6  ω     -6.00  29.00   0.50    4.93    --  -12.10  68.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236033000
_diffrn_orient_matrix_UB_12      -0.0162723000
_diffrn_orient_matrix_UB_13      -0.0207544000
_diffrn_orient_matrix_UB_21      0.0553851000
_diffrn_orient_matrix_UB_22      -0.0052444000
_diffrn_orient_matrix_UB_23      0.0124149000
_diffrn_orient_matrix_UB_31      -0.0030688000
_diffrn_orient_matrix_UB_32      -0.0308580000
_diffrn_orient_matrix_UB_33      0.0186219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21608
_reflns_number_total             24260
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.122a 64-bit (release 06-12-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         7.500
_refine_diff_density_min         -3.407
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1410
_refine_ls_number_reflns         24260
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.349
_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          0.2869
_refine_ls_wR_factor_ref         0.2983
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6649(16)
 0.3351(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C106) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C113) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C19, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, C20, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37, C38, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C113, C118, C117, C116, C115, C114
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C42(H42), C53(H53), C47(H47), C49(H49), C120(H120), C139(H139),
 C134(H134), C111(H111), C25(H25), C142(H142), C9(H9), C17(H17), C62(H62),
 C126(H126), C28(H28), C13(H13), C121(H121), C6(H6), C143(H143), C123(H123),
 C19(H19), C136(H136), C153(H153), C145(H145), C63(H63), C140(H140), C112(H112),
  C133(H133), C51(H51), C108(H108), C20(H20), C54(H54), C45(H45), C116(H116),
 C127(H127), C115(H115), C150(H150), C44(H44), C12(H12), C154(H154), C24(H24),
 C41(H41), C55(H55), C30(H30), C61(H61), C160(H160), C151(H151), C146(H146),
 C118(H118), C114(H114), C131(H131), C18(H18), C158(H158), C3(H3), C124(H124),
 C147(H147), C43(H43), C57(H57), C104(H104), C34(H34), C23(H23), C10(H10),
 C159(H159), C2(H2), C32(H32), C152(H152), C38(H38), C141(H141), C117(H117),
 C128(H128), C29(H29), C101(H101), C102(H102), C148(H148), C22(H22), C122(H122),
  C56(H56), C109(H109), C105(H105), C37(H37), C130(H130), C35(H35), C59(H59),
 C129(H129), C110(H110), C50(H50), C149(H149), C15(H15), C31(H31), C48(H48),
 C16(H16), C11(H11), C60(H60), C156(H156), C157(H157)
5.b Idealised Me refined as rotating group:
 C137(H13A,H13B,H13C), C39(H39A,H39B,H39C), C7(H7A,H7B,H7C), C106(H10A,H10B,
 H10C)
;
_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
Au1 Au 0.36891(3) 0.75134(2) 0.56252(2) 0.01186(14) Uani 1 1 d . . . . .
Au2 Au 0.37766(3) 0.74850(2) 0.07321(2) 0.01297(14) Uani 1 1 d . . . . .
P100 P 0.8850(2) 0.74609(13) 0.31535(11) 0.0139(5) Uani 1 1 d . . . . .
P101 P 0.8761(2) 0.75470(13) 0.81642(11) 0.0156(6) Uani 1 1 d . . . . .
P3 P 0.5307(2) 0.65508(12) 0.58410(11) 0.0099(5) Uani 1 1 d . . . . .
P7 P 0.3414(2) 0.84936(12) 0.10262(11) 0.0118(5) Uani 1 1 d . . . . .
P2 P 0.3161(2) 0.84869(12) 0.48147(11) 0.0109(5) Uani 1 1 d . . . . .
P8 P 0.3251(2) 0.84466(12) -0.00979(11) 0.0099(5) Uani 1 1 d . . . . .
P4 P 0.3084(2) 0.65152(12) 0.59349(11) 0.0099(5) Uani 1 1 d . . . . .
P5 P 0.3138(2) 0.64940(12) 0.09872(11) 0.0108(5) Uani 1 1 d . . . . .
P6 P 0.5381(2) 0.65066(12) 0.09030(11) 0.0112(5) Uani 1 1 d . . . . .
P1 P 0.3297(2) 0.85055(12) 0.59463(11) 0.0098(5) Uani 1 1 d . . . . .
S1 S 0.2223(2) 1.19672(12) 0.43983(14) 0.0276(6) Uani 1 1 d . . . . .
S4 S 0.0780(2) 1.19080(12) -0.04868(13) 0.0275(6) Uani 1 1 d . . . . .
S3 S 0.5760(3) 0.30425(14) 0.13741(13) 0.0260(7) Uani 1 1 d . . . . .
S2 S 0.5897(3) 0.30601(14) 0.64126(14) 0.0267(7) Uani 1 1 d . . . . .
F1 F 0.7547(5) 0.7425(3) 0.3107(2) 0.0156(13) Uani 1 1 d . . . . .
F10 F 0.8688(5) 0.7538(4) 0.8818(3) 0.0215(14) Uani 1 1 d . . . . .
F12 F 0.7435(5) 0.7540(3) 0.8118(3) 0.0196(13) Uani 1 1 d . . . . .
F6 F 0.8921(6) 0.7476(4) 0.2484(3) 0.0304(16) Uani 1 1 d . . . . .
F9 F 1.0056(5) 0.7549(4) 0.8185(3) 0.0213(14) Uani 1 1 d . . . . .
F7 F 0.8804(5) 0.7556(4) 0.7490(3) 0.0252(15) Uani 1 1 d . . . . .
F5 F 0.8407(6) 0.8265(3) 0.2960(4) 0.0317(18) Uani 1 1 d . . . . .
F8 F 0.8368(6) 0.8355(3) 0.7955(3) 0.0255(15) Uani 1 1 d . . . . .
F11 F 0.9143(6) 0.6743(3) 0.8346(3) 0.0239(15) Uani 1 1 d . . . . .
F2 F 0.9291(6) 0.6666(3) 0.3327(3) 0.0238(15) Uani 1 1 d . . . . .
F3 F 0.8765(6) 0.7444(4) 0.3809(3) 0.0236(14) Uani 1 1 d . . . . .
F4 F 1.0130(5) 0.7489(4) 0.3183(3) 0.0225(14) Uani 1 1 d . . . . .
N1 N 0.3061(7) 0.9009(4) 0.5240(4) 0.0116(17) Uani 1 1 d . . . . .
N3 N 0.4493(7) 0.5997(4) 0.1033(4) 0.0115(17) Uani 1 1 d . U . . .
N4 N 0.3048(8) 0.8980(4) 0.0331(4) 0.0148(18) Uani 1 1 d . U . . .
C100 C 0.4841(9) 0.5286(5) 0.1127(4) 0.015(2) Uani 1 1 d . . . . .
N2 N 0.4449(7) 0.6024(4) 0.6003(4) 0.0112(17) Uani 1 1 d . . . . .
C125 C 0.2265(9) 0.6337(5) 0.0460(5) 0.017(2) Uani 1 1 d . . . . .
C26 C 0.5316(9) 0.8236(6) 0.6556(5) 0.017(2) Uani 1 1 d . U . . .
H26 H 0.541244 0.780226 0.651485 0.021 Uiso 1 1 calc R U . . .
C42 C 0.6859(10) 0.6680(6) 0.4360(5) 0.024(3) Uani 1 1 d . . . . .
H42 H 0.681123 0.701837 0.401002 0.028 Uiso 1 1 calc R U . . .
C33 C 0.4833(9) 0.5311(5) 0.6115(4) 0.0126(18) Uani 1 1 d . . . . .
C53 C 0.1860(9) 0.6821(5) 0.6809(5) 0.018(2) Uani 1 1 d . . . . .
H53 H 0.181159 0.726477 0.659240 0.022 Uiso 1 1 calc R U . . .
C47 C 0.5772(10) 0.6355(6) 0.7008(5) 0.021(2) Uani 1 1 d . . . . .
H47 H 0.501312 0.632520 0.704540 0.025 Uiso 1 1 calc R U . . .
C49 C 0.7524(10) 0.6422(5) 0.7410(6) 0.028(3) Uani 1 1 d . . . . .
H49 H 0.795959 0.644161 0.772616 0.033 Uiso 1 1 calc R U . . .
C120 C 0.1904(9) 0.6685(5) 0.1894(5) 0.019(2) Uani 1 1 d . . . . .
H120 H 0.186456 0.713794 0.171599 0.023 Uiso 1 1 calc R U . . .
C139 C 0.1376(9) 0.8191(6) -0.0532(5) 0.022(2) Uani 1 1 d . . . . .
H139 H 0.162929 0.776727 -0.025769 0.026 Uiso 1 1 calc R U . . .
C144 C 0.4331(9) 0.8616(5) -0.0575(5) 0.016(2) Uani 1 1 d . . . . .
C134 C 0.2619(9) 1.0773(5) -0.0418(5) 0.025(2) Uani 1 1 d . . . . .
H134 H 0.302325 1.104878 -0.065489 0.030 Uiso 1 1 calc R U . . .
C138 C 0.1981(9) 0.8667(5) -0.0561(4) 0.015(2) Uani 1 1 d . . . . .
C111 C 0.6969(10) 0.6672(6) -0.0569(5) 0.022(2) Uani 1 1 d . . . . .
H111 H 0.694834 0.702264 -0.090677 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1992(9) 0.8707(5) 0.6303(5) 0.017(2) Uani 1 1 d . U . . .
C1 C 0.2829(9) 0.9709(5) 0.5063(4) 0.0143(17) Uani 1 1 d . . . . .
C132 C 0.2549(8) 0.9681(5) 0.0127(4) 0.015(2) Uani 1 1 d . . . . .
C25 C 0.6159(9) 0.8361(6) 0.6862(5) 0.020(2) Uani 1 1 d . . . . .
H25 H 0.682394 0.801487 0.702873 0.024 Uiso 1 1 calc R U . . .
C142 C 0.0618(10) 0.9420(6) -0.1343(5) 0.031(3) Uani 1 1 d . . . . .
H142 H 0.033791 0.984133 -0.161772 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1279(9) 0.9389(5) 0.4080(5) 0.020(2) Uani 1 1 d . . . . .
H9 H 0.160245 0.973866 0.409219 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5859(10) 0.8657(5) 0.3516(6) 0.0251(19) Uani 1 1 d . . . . .
H17 H 0.643588 0.865820 0.325310 0.030 Uiso 1 1 calc R U . . .
C62 C 0.1709(12) 0.6368(7) 0.4463(6) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.186353 0.646382 0.406925 0.038 Uiso 1 1 calc R U . . .
C126 C 0.2570(10) 0.6439(5) -0.0107(5) 0.017(2) Uani 1 1 d . . . . .
H126 H 0.328234 0.652348 -0.019742 0.020 Uiso 1 1 calc R U . . .
C28 C 0.0975(9) 0.8698(5) 0.6049(5) 0.025(3) Uani 1 1 d . . . . .
H28 H 0.093414 0.868595 0.566070 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6261(8) 0.6393(5) 0.6475(4) 0.014(2) Uani 1 1 d . . . . .
C13 C 0.1332(9) 0.8217(6) 0.4365(5) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.169000 0.777105 0.457754 0.027 Uiso 1 1 calc R U . . .
C135 C 0.1513(8) 1.1059(4) -0.0292(4) 0.017(2) Uani 1 1 d . . . . .
C121 C 0.1335(10) 0.6518(6) 0.2387(5) 0.028(3) Uani 1 1 d . . . . .
H121 H 0.092682 0.685222 0.255195 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4342(9) 0.8731(5) 0.6313(4) 0.015(2) Uani 1 1 d . . . . .
C6 C 0.3615(9) 1.0010(5) 0.4766(5) 0.0177(19) Uani 1 1 d . . . . .
H6 H 0.431731 0.973753 0.469642 0.021 Uiso 1 1 calc R U . . .
C143 C 0.1595(9) 0.9292(5) -0.0985(5) 0.020(2) Uani 1 1 d . . . . .
H143 H 0.199893 0.961836 -0.102497 0.025 Uiso 1 1 calc R U . . .
C123 C 0.2025(10) 0.5357(6) 0.2407(5) 0.026(3) Uani 1 1 d . . . . .
H123 H 0.208155 0.490170 0.258789 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3400(8) 1.0690(4) 0.4570(5) 0.019(2) Uani 1 1 d . . . . .
H19 H 0.393670 1.087831 0.435097 0.023 Uiso 1 1 calc R U . . .
C136 C 0.0934(8) 1.0630(4) 0.0054(4) 0.017(2) Uani 1 1 d . . . . .
H136 H 0.018870 1.080712 0.015314 0.021 Uiso 1 1 calc R U . . .
C153 C 0.5400(10) 0.9556(6) 0.1506(5) 0.032(3) Uani 1 1 d . . . . .
H153 H 0.539725 1.000573 0.145621 0.038 Uiso 1 1 calc R U . . .
C145 C 0.5330(8) 0.8703(5) -0.0344(5) 0.016(2) Uani 1 1 d . . . . .
H145 H 0.537611 0.874274 0.003626 0.020 Uiso 1 1 calc R U . . .
C161 C 0.2245(9) 0.8709(5) 0.1470(5) 0.016(2) Uani 1 1 d . . . . .
C63 C 0.2458(11) 0.6419(6) 0.4861(5) 0.023(2) Uani 1 1 d . . . . .
H63 H 0.312688 0.654571 0.474197 0.028 Uiso 1 1 calc R U . . .
C140 C 0.0421(9) 0.8330(6) -0.0896(6) 0.024(3) Uani 1 1 d . . . . .
H140 H 0.001467 0.800562 -0.086702 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2393(9) 1.1112(4) 0.4689(5) 0.0187(19) Uani 1 1 d . . . . .
C112 C 0.6283(9) 0.6785(5) -0.0142(5) 0.019(2) Uani 1 1 d . . . . .
H112 H 0.578498 0.721545 -0.018546 0.022 Uiso 1 1 calc R U . . .
C133 C 0.3132(9) 1.0103(5) -0.0207(5) 0.019(2) Uani 1 1 d . . . . .
H133 H 0.389159 0.992676 -0.028828 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4173(9) 0.8641(5) 0.4280(5) 0.0175(17) Uani 1 1 d . U . . .
C51 C 0.7374(9) 0.6442(5) 0.6407(5) 0.022(2) Uani 1 1 d . . . . .
H51 H 0.770275 0.646798 0.604818 0.027 Uiso 1 1 calc R U . . .
C113 C 0.6336(9) 0.6283(5) 0.1542(5) 0.0153(17) Uani 1 1 d . U . . .
C108 C 0.7024(9) 0.5653(5) 0.0422(5) 0.019(2) Uani 1 1 d . . . . .
H108 H 0.705413 0.530798 0.076522 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5292(8) 0.8579(5) 0.4481(5) 0.0166(17) Uani 1 1 d . . . . .
H20 H 0.547242 0.852630 0.487614 0.020 Uiso 1 1 calc R U . . .
C54 C 0.1293(9) 0.6715(5) 0.7313(5) 0.021(2) Uani 1 1 d . . . . .
H54 H 0.088059 0.707946 0.744175 0.025 Uiso 1 1 calc R U . . .
C45 C 0.6997(8) 0.5701(5) 0.5388(5) 0.019(2) Uani 1 1 d . . . . .
H45 H 0.706824 0.537167 0.574624 0.022 Uiso 1 1 calc R U . . .
C116 C 0.7659(11) 0.6196(6) 0.2514(5) 0.030(2) Uani 1 1 d . . . . .
H116 H 0.811362 0.616313 0.284408 0.036 Uiso 1 1 calc R U . . .
C127 C 0.1856(11) 0.6419(6) -0.0534(6) 0.030(3) Uani 1 1 d . . . . .
H127 H 0.208828 0.647276 -0.091471 0.036 Uiso 1 1 calc R U . . .
C115 C 0.6510(11) 0.6225(6) 0.2558(5) 0.024(2) Uani 1 1 d . . . . .
H115 H 0.618372 0.621512 0.291495 0.029 Uiso 1 1 calc R U . . .
C150 C 0.5427(9) 0.8241(6) 0.1638(5) 0.021(2) Uani 1 1 d . . . . .
H150 H 0.544420 0.779060 0.168007 0.026 Uiso 1 1 calc R U . . .
C44 C 0.7679(10) 0.5562(6) 0.4948(6) 0.027(3) Uani 1 1 d . . . . .
H44 H 0.817658 0.513119 0.499571 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0336(10) 0.8368(6) 0.4024(5) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.001595 0.801969 0.400326 0.028 Uiso 1 1 calc R U . . .
C154 C 0.4533(10) 0.9411(5) 0.1244(5) 0.022(2) Uani 1 1 d . . . . .
H154 H 0.392706 0.975819 0.101734 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6019(10) 0.8999(6) 0.6921(6) 0.030(3) Uani 1 1 d . . . . .
H24 H 0.658350 0.908772 0.713321 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1805(9) 0.8730(5) 0.4395(4) 0.0152(18) Uani 1 1 d . . . . .
C41 C 0.6170(9) 0.6803(5) 0.4788(5) 0.018(2) Uani 1 1 d . . . . .
H41 H 0.564925 0.722874 0.473280 0.022 Uiso 1 1 calc R U . . .
C55 C 0.1345(10) 0.6064(6) 0.7622(6) 0.027(3) Uani 1 1 d . . . . .
H55 H 0.093217 0.598135 0.795439 0.033 Uiso 1 1 calc R U . . .
C107 C 0.6303(9) 0.6277(5) 0.0359(5) 0.015(2) Uani 1 1 d . . . . .
C30 C 0.0053(11) 0.8729(6) 0.6907(6) 0.038(4) Uani 1 1 d . . . . .
H30 H -0.061193 0.873598 0.711119 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0737(11) 0.6181(6) 0.4627(6) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.022172 0.615455 0.434593 0.038 Uiso 1 1 calc R U . . .
C160 C 0.1263(10) 0.8518(5) 0.1382(5) 0.026(3) Uani 1 1 d . . . . .
H160 H 0.119787 0.834395 0.106757 0.032 Uiso 1 1 calc R U . . .
C151 C 0.6308(10) 0.8388(7) 0.1910(5) 0.030(3) Uani 1 1 d . . . . .
H151 H 0.691324 0.803864 0.213623 0.037 Uiso 1 1 calc R U . . .
C146 C 0.6234(9) 0.8730(5) -0.0685(5) 0.026(3) Uani 1 1 d . . . . .
H146 H 0.690161 0.879130 -0.053399 0.032 Uiso 1 1 calc R U . . .
C118 C 0.7486(9) 0.6249(5) 0.1506(5) 0.022(2) Uani 1 1 d . . . . .
H118 H 0.782489 0.624951 0.115317 0.026 Uiso 1 1 calc R U . . .
C114 C 0.5856(10) 0.6269(6) 0.2083(5) 0.020(2) Uani 1 1 d . . . . .
H114 H 0.507326 0.629143 0.211217 0.024 Uiso 1 1 calc R U . . .
C131 C 0.1443(8) 0.9961(4) 0.0248(4) 0.017(2) Uani 1 1 d . . . . .
H131 H 0.103186 0.967859 0.047162 0.020 Uiso 1 1 calc R U . . .
C18 C 0.6136(10) 0.8598(6) 0.4086(5) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.688921 0.856969 0.420929 0.031 Uiso 1 1 calc R U . . .
C158 C 0.0496(11) 0.8828(6) 0.2208(6) 0.030(3) Uani 1 1 d . . . . .
H158 H -0.008655 0.885915 0.246625 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1613(9) 1.0812(5) 0.5005(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.093421 1.108353 0.509771 0.027 Uiso 1 1 calc R U . . .
C119 C 0.2532(9) 0.6192(6) 0.1659(5) 0.017(2) Uani 1 1 d . . . . .
C124 C 0.2580(9) 0.5534(6) 0.1920(5) 0.024(2) Uani 1 1 d . . . . .
H124 H 0.300290 0.519849 0.176020 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6226(9) 0.6309(5) 0.5301(5) 0.013(2) Uani 1 1 d . . . . .
C147 C 0.6195(12) 0.8668(6) -0.1239(7) 0.039(4) Uani 1 1 d . . . . .
H147 H 0.682909 0.868434 -0.146372 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7619(10) 0.6064(6) 0.4441(6) 0.027(3) Uani 1 1 d . . . . .
H43 H 0.810543 0.598149 0.414785 0.033 Uiso 1 1 calc R U . . .
C57 C 0.2553(9) 0.5653(6) 0.6945(5) 0.020(2) Uani 1 1 d . . . . .
H57 H 0.298249 0.528691 0.682298 0.024 Uiso 1 1 calc R U . . .
C104 C 0.4858(9) 0.4327(5) 0.0803(5) 0.016(2) Uani 1 1 d . . . . .
H104 H 0.463489 0.414920 0.051641 0.019 Uiso 1 1 calc R U . . .
C34 C 0.4578(9) 0.5010(5) 0.5712(5) 0.0178(19) Uani 1 1 d . . . . .
H34 H 0.415950 0.527945 0.535977 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5050(9) 0.9503(6) 0.6668(5) 0.025(2) Uani 1 1 d . U . . .
H23 H 0.496414 0.994029 0.669851 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0267(9) 0.9518(6) 0.3747(5) 0.027(2) Uani 1 1 d . . . . .
H10 H -0.011159 0.996301 0.353939 0.032 Uiso 1 1 calc R U . . .
C52 C 0.2490(9) 0.6300(5) 0.6616(5) 0.014(2) Uani 1 1 d . . . . .
C159 C 0.0390(11) 0.8578(5) 0.1742(6) 0.035(3) Uani 1 1 d . . . . .
H159 H -0.027297 0.845077 0.167417 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1817(9) 1.0125(5) 0.5184(4) 0.019(2) Uani 1 1 d . . . . .
H2 H 0.126999 0.993393 0.538925 0.023 Uiso 1 1 calc R U . . .
C155 C 0.4559(9) 0.8734(5) 0.1319(4) 0.017(2) Uani 1 1 d . . . . .
C58 C 0.2233(9) 0.6282(5) 0.5450(5) 0.0176(18) Uani 1 1 d . U . . .
C32 C 0.2028(9) 0.8747(5) 0.6875(5) 0.026(3) Uani 1 1 d . . . . .
H32 H 0.270445 0.877547 0.704726 0.031 Uiso 1 1 calc R U . . .
C152 C 0.6283(11) 0.9039(7) 0.1844(6) 0.032(3) Uani 1 1 d . . . . .
H152 H 0.686933 0.914002 0.203005 0.039 Uiso 1 1 calc R U . . .
C137 C 0.1733(12) 1.2274(6) -0.0918(8) 0.062(5) Uani 1 1 d . . . . .
H13A H 0.188222 1.208787 -0.124522 0.093 Uiso 1 1 calc R U . . .
H13B H 0.244760 1.218179 -0.068823 0.093 Uiso 1 1 calc R U . . .
H13C H 0.139811 1.275600 -0.105888 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5458(9) 0.4915(5) 0.6620(5) 0.018(2) Uani 1 1 d . . . . .
H38 H 0.563386 0.511557 0.689930 0.022 Uiso 1 1 calc R U . . .
C141 C 0.0059(10) 0.8935(6) -0.1299(6) 0.031(3) Uani 1 1 d . . . . .
H141 H -0.059103 0.902360 -0.155291 0.037 Uiso 1 1 calc R U . . .
C117 C 0.8144(11) 0.6213(6) 0.1998(5) 0.032(3) Uani 1 1 d . . . . .
H117 H 0.892497 0.620017 0.197382 0.038 Uiso 1 1 calc R U . . .
C128 C 0.0785(11) 0.6320(6) -0.0412(6) 0.034(3) Uani 1 1 d . . . . .
H128 H 0.027440 0.632633 -0.071064 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0038(10) 0.8706(5) 0.6356(6) 0.031(3) Uani 1 1 d . . . . .
H29 H -0.064442 0.869473 0.617631 0.037 Uiso 1 1 calc R U . . .
C101 C 0.5461(9) 0.4862(5) 0.1628(5) 0.016(2) Uani 1 1 d . . . . .
H101 H 0.566260 0.504489 0.191524 0.020 Uiso 1 1 calc R U . . .
C102 C 0.5795(10) 0.4178(5) 0.1722(5) 0.020(2) Uani 1 1 d . . . . .
H102 H 0.623940 0.389809 0.206389 0.024 Uiso 1 1 calc R U . . .
C148 C 0.5214(10) 0.8583(5) -0.1462(5) 0.027(3) Uani 1 1 d . . . . .
H148 H 0.517621 0.853980 -0.184150 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4207(9) 0.9372(5) 0.6370(5) 0.023(2) Uani 1 1 d . . . . .
H22 H 0.353968 0.971651 0.620492 0.028 Uiso 1 1 calc R U . . .
C122 C 0.1371(10) 0.5854(6) 0.2635(5) 0.029(3) Uani 1 1 d . . . . .
H122 H 0.095405 0.573666 0.295952 0.035 Uiso 1 1 calc R U . . .
C56 C 0.2004(10) 0.5534(6) 0.7444(5) 0.025(3) Uani 1 1 d . . . . .
H56 H 0.207480 0.508992 0.766737 0.030 Uiso 1 1 calc R U . . .
C109 C 0.7705(10) 0.5528(6) -0.0015(6) 0.025(3) Uani 1 1 d . . . . .
H109 H 0.817802 0.509294 0.002193 0.030 Uiso 1 1 calc R U . . .
C105 C 0.4566(9) 0.5006(5) 0.0710(5) 0.017(2) Uani 1 1 d . . . . .
H105 H 0.417124 0.528836 0.035654 0.020 Uiso 1 1 calc R U . . .
C37 C 0.5837(9) 0.4222(5) 0.6729(5) 0.018(2) Uani 1 1 d . . . . .
H37 H 0.628773 0.395571 0.707245 0.022 Uiso 1 1 calc R U . . .
C130 C 0.1192(10) 0.6239(6) 0.0580(5) 0.025(2) Uani 1 1 d . . . . .
H130 H 0.095538 0.619032 0.095932 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4917(9) 0.4328(5) 0.5810(5) 0.0183(19) Uani 1 1 d . . . . .
H35 H 0.472626 0.413244 0.552995 0.022 Uiso 1 1 calc R U . . .
C59 C 0.1236(10) 0.6099(6) 0.5607(6) 0.027(2) Uani 1 1 d . . . . .
H59 H 0.105740 0.602212 0.599766 0.032 Uiso 1 1 calc R U . . .
C129 C 0.0478(11) 0.6213(6) 0.0153(6) 0.036(3) Uani 1 1 d . . . . .
H129 H -0.022916 0.612112 0.024458 0.044 Uiso 1 1 calc R U . . .
C110 C 0.7693(10) 0.6046(6) -0.0510(5) 0.023(3) Uani 1 1 d . . . . .
H110 H 0.818007 0.596811 -0.080443 0.027 Uiso 1 1 calc R U . . .
C50 C 0.7978(10) 0.6450(6) 0.6894(6) 0.031(3) Uani 1 1 d . . . . .
H50 H 0.873991 0.647712 0.686378 0.038 Uiso 1 1 calc R U . . .
C149 C 0.4287(10) 0.8561(5) -0.1130(5) 0.024(2) Uani 1 1 d . . . . .
H149 H 0.361630 0.850834 -0.128605 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3924(9) 0.8716(5) 0.3707(5) 0.0213(19) Uani 1 1 d . . . . .
H15 H 0.316574 0.876881 0.357319 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1080(10) 0.8744(6) 0.7184(5) 0.031(3) Uani 1 1 d . . . . .
H31 H 0.110721 0.875141 0.757428 0.037 Uiso 1 1 calc R U . . .
C48 C 0.6415(10) 0.6363(6) 0.7475(5) 0.025(2) Uani 1 1 d . . . . .
H48 H 0.610607 0.632830 0.783856 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4770(10) 0.8716(6) 0.3321(6) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.459667 0.875491 0.292818 0.038 Uiso 1 1 calc R U . . .
C103 C 0.5466(9) 0.3899(5) 0.1300(5) 0.017(2) Uani 1 1 d . . . . .
C11 C -0.0196(10) 0.9006(6) 0.3716(5) 0.027(2) Uani 1 1 d . . . . .
H11 H -0.087650 0.910024 0.348200 0.032 Uiso 1 1 calc R U . . .
C60 C 0.0510(10) 0.6029(5) 0.5208(6) 0.026(2) Uani 1 1 d . . . . .
H60 H -0.013879 0.587860 0.532568 0.031 Uiso 1 1 calc R U . . .
C156 C 0.2326(9) 0.8979(5) 0.1924(5) 0.023(2) Uani 1 1 d . . . . .
H156 H 0.297199 0.912702 0.197992 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5542(9) 0.3928(6) 0.6323(5) 0.0186(19) Uani 1 1 d . . . . .
C39 C 0.6825(13) 0.2706(7) 0.7063(6) 0.038(3) Uani 1 1 d . . . . .
H39A H 0.744622 0.291778 0.703322 0.057 Uiso 1 1 calc R U . . .
H39B H 0.713880 0.222695 0.711885 0.057 Uiso 1 1 calc R U . . .
H39C H 0.639410 0.277957 0.739189 0.057 Uiso 1 1 calc R U . . .
C157 C 0.1461(10) 0.9031(6) 0.2293(5) 0.033(3) Uani 1 1 d . . . . .
H157 H 0.152427 0.920691 0.260661 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0966(12) 1.2316(6) 0.4710(7) 0.058(5) Uani 1 1 d . . . . .
H7A H 0.035236 1.213522 0.462366 0.088 Uiso 1 1 calc R U . . .
H7B H 0.073910 1.280075 0.454897 0.088 Uiso 1 1 calc R U . . .
H7C H 0.111856 1.220351 0.512785 0.088 Uiso 1 1 calc R U . . .
C106 C 0.6759(13) 0.2656(8) 0.2002(7) 0.046(4) Uani 1 1 d . U . . .
H10A H 0.735742 0.288516 0.197406 0.069 Uiso 1 1 calc R U . . .
H10B H 0.709938 0.218745 0.202334 0.069 Uiso 1 1 calc R U . . .
H10C H 0.636040 0.268653 0.234913 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P3 2.407(2) . ?
Au1 P2 2.402(2) . ?
Au1 P4 2.402(2) . ?
Au1 P1 2.416(2) . ?
Au2 P7 2.415(2) . ?
Au2 P8 2.415(2) . ?
Au2 P5 2.405(2) . ?
Au2 P6 2.422(2) . ?
P100 F1 1.622(6) . ?
P100 F6 1.615(7) . ?
P100 F5 1.618(7) . ?
P100 F2 1.601(7) . ?
P100 F3 1.583(7) . ?
P100 F4 1.584(7) . ?
P101 F10 1.580(7) . ?
P101 F12 1.630(7) . ?
P101 F9 1.586(6) . ?
P101 F7 1.629(7) . ?
P101 F8 1.624(7) . ?
P101 F11 1.617(7) . ?
P3 N2 1.718(9) . ?
P3 C46 1.827(10) . ?
P3 C40 1.818(11) . ?
P7 N4 1.714(9) . ?
P7 C161 1.827(10) . ?
P7 C155 1.822(11) . ?
P2 N1 1.707(9) . ?
P2 C14 1.817(11) . ?
P2 C8 1.820(11) . ?
P8 N4 1.726(9) . ?
P8 C144 1.799(10) . ?
P8 C138 1.793(10) . ?
P4 N2 1.709(8) . ?
P4 C52 1.796(11) . ?
P4 C58 1.821(11) . ?
P5 N3 1.708(9) . ?
P5 C125 1.820(11) . ?
P5 C119 1.817(12) . ?
P6 N3 1.716(9) . ?
P6 C113 1.813(11) . ?
P6 C107 1.821(11) . ?
P1 N1 1.739(9) . ?
P1 C27 1.822(10) . ?
P1 C21 1.796(11) . ?
S1 C4 1.754(9) . ?
S1 C7 1.790(11) . ?
S4 C135 1.755(9) . ?
S4 C137 1.765(13) . ?
S3 C103 1.756(11) . ?
S3 C106 1.811(16) . ?
S2 C36 1.770(11) . ?
S2 C39 1.802(14) . ?
N1 C1 1.414(12) . ?
N3 C100 1.441(13) . ?
N4 C132 1.428(12) . ?
C100 C101 1.387(14) . ?
C100 C105 1.393(14) . ?
N2 C33 1.442(12) . ?
C125 C126 1.396(15) . ?
C125 C130 1.402(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(15) . ?
C26 C21 1.382(15) . ?
C42 H42 0.9500 . ?
C42 C41 1.373(16) . ?
C42 C43 1.376(16) . ?
C33 C34 1.389(14) . ?
C33 C38 1.380(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(15) . ?
C53 C52 1.387(14) . ?
C47 H47 0.9500 . ?
C47 C46 1.414(15) . ?
C47 C48 1.383(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.358(17) . ?
C49 C48 1.400(17) . ?
C120 H120 0.9500 . ?
C120 C121 1.392(16) . ?
C120 C119 1.399(14) . ?
C139 H139 0.9500 . ?
C139 C138 1.408(15) . ?
C139 C140 1.379(16) . ?
C144 C145 1.422(14) . ?
C144 C149 1.382(15) . ?
C134 H134 0.9500 . ?
C134 C135 1.404(13) . ?
C134 C133 1.373(13) . ?
C138 C143 1.425(14) . ?
C111 H111 0.9500 . ?
C111 C112 1.365(17) . ?
C111 C110 1.383(16) . ?
C27 C28 1.395(16) . ?
C27 C32 1.412(16) . ?
C1 C6 1.393(14) . ?
C1 C2 1.410(13) . ?
C132 C133 1.394(13) . ?
C132 C131 1.397(13) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(17) . ?
C142 H142 0.9500 . ?
C142 C143 1.397(15) . ?
C142 C141 1.379(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.403(15) . ?
C9 C10 1.398(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(18) . ?
C17 C16 1.376(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(17) . ?
C62 C61 1.38(2) . ?
C126 H126 0.9500 . ?
C126 C127 1.371(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(15) . ?
C46 C51 1.400(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(16) . ?
C13 C8 1.399(15) . ?
C135 C136 1.412(13) . ?
C121 H121 0.9500 . ?
C121 C122 1.391(17) . ?
C21 C22 1.402(15) . ?
C6 H6 0.9500 . ?
C6 C19 1.376(12) . ?
C143 H143 0.9500 . ?
C123 H123 0.9500 . ?
C123 C124 1.374(16) . ?
C123 C122 1.407(16) . ?
C19 H19 0.9500 . ?
C19 C4 1.410(12) . ?
C136 H136 0.9500 . ?
C136 C131 1.370(12) . ?
C153 H153 0.9500 . ?
C153 C154 1.381(16) . ?
C153 C152 1.402(18) . ?
C145 H145 0.9500 . ?
C145 C146 1.383(14) . ?
C161 C160 1.402(16) . ?
C161 C156 1.391(15) . ?
C63 H63 0.9500 . ?
C63 C58 1.417(17) . ?
C140 H140 0.9500 . ?
C140 C141 1.370(19) . ?
C4 C3 1.406(14) . ?
C112 H112 0.9500 . ?
C112 C107 1.396(15) . ?
C133 H133 0.9500 . ?
C14 C20 1.413(15) . ?
C14 C15 1.377(15) . ?
C51 H51 0.9500 . ?
C51 C50 1.400(17) . ?
C113 C118 1.392(15) . ?
C113 C114 1.432(15) . ?
C108 H108 0.9500 . ?
C108 C107 1.376(15) . ?
C108 C109 1.386(16) . ?
C20 H20 0.9500 . ?
C20 C18 1.408(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.400(16) . ?
C45 C40 1.369(15) . ?
C116 H116 0.9500 . ?
C116 C115 1.395(18) . ?
C116 C117 1.378(18) . ?
C127 H127 0.9500 . ?
C127 C128 1.401(19) . ?
C115 H115 0.9500 . ?
C115 C114 1.368(15) . ?
C150 H150 0.9500 . ?
C150 C151 1.410(16) . ?
C150 C155 1.352(16) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.367(18) . ?
C154 H154 0.9500 . ?
C154 C155 1.422(15) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(17) . ?
C41 H41 0.9500 . ?
C41 C40 1.392(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.35(2) . ?
C30 C31 1.44(2) . ?
C61 H61 0.9500 . ?
C61 C60 1.400(19) . ?
C160 H160 0.9500 . ?
C160 C159 1.380(15) . ?
C151 H151 0.9500 . ?
C151 C152 1.371(19) . ?
C146 H146 0.9500 . ?
C146 C147 1.387(18) . ?
C118 H118 0.9500 . ?
C118 C117 1.410(15) . ?
C114 H114 0.9500 . ?
C131 H131 0.9500 . ?
C18 H18 0.9500 . ?
C158 H158 0.9500 . ?
C158 C159 1.40(2) . ?
C158 C157 1.397(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(13) . ?
C119 C124 1.383(16) . ?
C124 H124 0.9500 . ?
C147 H147 0.9500 . ?
C147 C148 1.391(19) . ?
C43 H43 0.9500 . ?
C57 H57 0.9500 . ?
C57 C52 1.398(16) . ?
C57 C56 1.378(16) . ?
C104 H104 0.9500 . ?
C104 C105 1.378(15) . ?
C104 C103 1.379(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(17) . ?
C159 H159 0.9500 . ?
C2 H2 0.9500 . ?
C58 C59 1.400(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(15) . ?
C152 H152 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.403(15) . ?
C141 H141 0.9500 . ?
C117 H117 0.9500 . ?
C128 H128 0.9500 . ?
C128 C129 1.39(2) . ?
C29 H29 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.386(15) . ?
C102 H102 0.9500 . ?
C102 C103 1.427(15) . ?
C148 H148 0.9500 . ?
C148 C149 1.395(15) . ?
C22 H22 0.9500 . ?
C122 H122 0.9500 . ?
C56 H56 0.9500 . ?
C109 H109 0.9500 . ?
C109 C110 1.403(17) . ?
C105 H105 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.401(15) . ?
C130 H130 0.9500 . ?
C130 C129 1.374(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(16) . ?
C129 H129 0.9500 . ?
C110 H110 0.9500 . ?
C50 H50 0.9500 . ?
C149 H149 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.395(15) . ?
C31 H31 0.9500 . ?
C48 H48 0.9500 . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C60 H60 0.9500 . ?
C156 H156 0.9500 . ?
C156 C157 1.387(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C157 H157 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Au1 P1 130.77(8) . . ?
P2 Au1 P3 131.87(9) . . ?
P2 Au1 P1 69.78(8) . . ?
P4 Au1 P3 69.70(8) . . ?
P4 Au1 P2 134.38(9) . . ?
P4 Au1 P1 132.15(8) . . ?
P7 Au2 P8 69.70(8) . . ?
P7 Au2 P6 133.35(9) . . ?
P8 Au2 P6 129.29(9) . . ?
P5 Au2 P7 135.91(9) . . ?
P5 Au2 P8 130.55(9) . . ?
P5 Au2 P6 69.66(8) . . ?
F6 P100 F1 88.7(3) . . ?
F6 P100 F5 89.2(4) . . ?
F5 P100 F1 89.6(4) . . ?
F2 P100 F1 90.4(4) . . ?
F2 P100 F6 89.2(4) . . ?
F2 P100 F5 178.4(4) . . ?
F3 P100 F1 90.5(3) . . ?
F3 P100 F6 179.2(4) . . ?
F3 P100 F5 90.9(4) . . ?
F3 P100 F2 90.7(4) . . ?
F3 P100 F4 91.0(4) . . ?
F4 P100 F1 178.4(4) . . ?
F4 P100 F6 89.8(4) . . ?
F4 P100 F5 90.9(4) . . ?
F4 P100 F2 89.1(4) . . ?
F10 P101 F12 90.7(3) . . ?
F10 P101 F9 91.5(3) . . ?
F10 P101 F7 178.7(4) . . ?
F10 P101 F8 91.7(4) . . ?
F10 P101 F11 90.5(4) . . ?
F9 P101 F12 177.8(4) . . ?
F9 P101 F7 89.8(3) . . ?
F9 P101 F8 90.6(4) . . ?
F9 P101 F11 89.8(4) . . ?
F7 P101 F12 88.0(3) . . ?
F8 P101 F12 89.7(4) . . ?
F8 P101 F7 88.3(4) . . ?
F11 P101 F12 89.8(4) . . ?
F11 P101 F7 89.5(4) . . ?
F11 P101 F8 177.7(4) . . ?
N2 P3 Au1 91.6(3) . . ?
N2 P3 C46 108.5(4) . . ?
N2 P3 C40 107.4(4) . . ?
C46 P3 Au1 118.4(3) . . ?
C40 P3 Au1 123.5(4) . . ?
C40 P3 C46 105.2(5) . . ?
N4 P7 Au2 91.9(3) . . ?
N4 P7 C161 109.2(5) . . ?
N4 P7 C155 108.2(5) . . ?
C161 P7 Au2 121.0(3) . . ?
C155 P7 Au2 121.4(4) . . ?
C155 P7 C161 103.5(5) . . ?
N1 P2 Au1 92.5(3) . . ?
N1 P2 C14 109.8(5) . . ?
N1 P2 C8 107.2(5) . . ?
C14 P2 Au1 119.6(4) . . ?
C14 P2 C8 104.2(5) . . ?
C8 P2 Au1 121.9(4) . . ?
N4 P8 Au2 91.6(3) . . ?
N4 P8 C144 108.4(5) . . ?
N4 P8 C138 107.8(5) . . ?
C144 P8 Au2 118.1(3) . . ?
C138 P8 Au2 124.0(4) . . ?
C138 P8 C144 104.8(5) . . ?
N2 P4 Au1 92.0(3) . . ?
N2 P4 C52 107.8(4) . . ?
N2 P4 C58 108.8(4) . . ?
C52 P4 Au1 121.1(4) . . ?
C52 P4 C58 104.1(5) . . ?
C58 P4 Au1 121.1(4) . . ?
N3 P5 Au2 91.9(3) . . ?
N3 P5 C125 109.3(4) . . ?
N3 P5 C119 107.0(5) . . ?
C125 P5 Au2 119.2(4) . . ?
C119 P5 Au2 124.7(3) . . ?
C119 P5 C125 102.8(5) . . ?
N3 P6 Au2 91.1(3) . . ?
N3 P6 C113 107.8(5) . . ?
N3 P6 C107 107.1(5) . . ?
C113 P6 Au2 118.9(3) . . ?
C113 P6 C107 104.2(5) . . ?
C107 P6 Au2 125.2(4) . . ?
N1 P1 Au1 91.3(3) . . ?
N1 P1 C27 107.9(5) . . ?
N1 P1 C21 108.4(4) . . ?
C27 P1 Au1 117.3(3) . . ?
C21 P1 Au1 123.8(4) . . ?
C21 P1 C27 105.9(5) . . ?
C4 S1 C7 101.8(5) . . ?
C135 S4 C137 102.4(5) . . ?
C103 S3 C106 104.4(6) . . ?
C36 S2 C39 104.3(6) . . ?
P2 N1 P1 106.2(4) . . ?
C1 N1 P2 127.7(7) . . ?
C1 N1 P1 126.1(7) . . ?
P5 N3 P6 107.2(5) . . ?
C100 N3 P5 127.3(7) . . ?
C100 N3 P6 125.4(7) . . ?
P7 N4 P8 106.7(5) . . ?
C132 N4 P7 128.7(7) . . ?
C132 N4 P8 124.3(7) . . ?
C101 C100 N3 121.6(9) . . ?
C101 C100 C105 118.0(10) . . ?
C105 C100 N3 120.4(9) . . ?
P4 N2 P3 106.6(5) . . ?
C33 N2 P3 125.0(7) . . ?
C33 N2 P4 128.2(7) . . ?
C126 C125 P5 119.0(8) . . ?
C126 C125 C130 118.6(10) . . ?
C130 C125 P5 121.4(9) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C21 C26 C25 121.2(11) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(11) . . ?
C43 C42 H42 120.1 . . ?
C34 C33 N2 120.2(9) . . ?
C38 C33 N2 121.1(9) . . ?
C38 C33 C34 118.7(9) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(10) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 119.0(11) . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.1(12) . . ?
C48 C49 H49 120.0 . . ?
C121 C120 H120 119.7 . . ?
C121 C120 C119 120.7(11) . . ?
C119 C120 H120 119.7 . . ?
C138 C139 H139 119.4 . . ?
C140 C139 H139 119.4 . . ?
C140 C139 C138 121.1(11) . . ?
C145 C144 P8 118.4(8) . . ?
C149 C144 P8 121.3(8) . . ?
C149 C144 C145 119.5(9) . . ?
C135 C134 H134 119.1 . . ?
C133 C134 H134 119.1 . . ?
C133 C134 C135 121.7(10) . . ?
C139 C138 P8 119.1(8) . . ?
C139 C138 C143 118.1(10) . . ?
C143 C138 P8 122.6(8) . . ?
C112 C111 H111 120.0 . . ?
C112 C111 C110 120.0(11) . . ?
C110 C111 H111 120.0 . . ?
C28 C27 P1 119.1(9) . . ?
C28 C27 C32 119.1(9) . . ?
C32 C27 P1 120.8(8) . . ?
C6 C1 N1 120.2(9) . . ?
C6 C1 C2 117.9(9) . . ?
C2 C1 N1 121.9(9) . . ?
C133 C132 N4 121.6(9) . . ?
C133 C132 C131 118.1(9) . . ?
C131 C132 N4 120.3(9) . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(10) . . ?
C24 C25 H25 120.3 . . ?
C143 C142 H142 119.9 . . ?
C141 C142 H142 119.9 . . ?
C141 C142 C143 120.1(11) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.2(10) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(11) . . ?
C63 C62 H62 119.5 . . ?
C63 C62 C61 121.1(14) . . ?
C61 C62 H62 119.5 . . ?
C125 C126 H126 119.6 . . ?
C127 C126 C125 120.9(12) . . ?
C127 C126 H126 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(12) . . ?
C29 C28 H28 119.8 . . ?
C47 C46 P3 117.4(8) . . ?
C51 C46 P3 119.7(8) . . ?
C51 C46 C47 121.7(10) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C8 119.3(12) . . ?
C8 C13 H13 120.4 . . ?
C134 C135 S4 127.1(8) . . ?
C134 C135 C136 117.4(8) . . ?
C136 C135 S4 115.4(7) . . ?
C120 C121 H121 120.4 . . ?
C122 C121 C120 119.1(11) . . ?
C122 C121 H121 120.4 . . ?
C26 C21 P1 117.1(9) . . ?
C26 C21 C22 119.3(10) . . ?
C22 C21 P1 123.6(8) . . ?
C1 C6 H6 119.1 . . ?
C19 C6 C1 121.7(9) . . ?
C19 C6 H6 119.1 . . ?
C138 C143 H143 120.3 . . ?
C142 C143 C138 119.4(10) . . ?
C142 C143 H143 120.3 . . ?
C124 C123 H123 120.2 . . ?
C124 C123 C122 119.5(11) . . ?
C122 C123 H123 120.2 . . ?
C6 C19 H19 119.5 . . ?
C6 C19 C4 120.9(9) . . ?
C4 C19 H19 119.5 . . ?
C135 C136 H136 119.8 . . ?
C131 C136 C135 120.4(9) . . ?
C131 C136 H136 119.8 . . ?
C154 C153 H153 120.1 . . ?
C154 C153 C152 119.8(11) . . ?
C152 C153 H153 120.1 . . ?
C144 C145 H145 120.7 . . ?
C146 C145 C144 118.5(10) . . ?
C146 C145 H145 120.7 . . ?
C160 C161 P7 116.8(8) . . ?
C156 C161 P7 123.8(8) . . ?
C156 C161 C160 119.1(10) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C58 120.0(12) . . ?
C58 C63 H63 120.0 . . ?
C139 C140 H140 120.1 . . ?
C141 C140 C139 119.9(11) . . ?
C141 C140 H140 120.1 . . ?
C19 C4 S1 115.8(7) . . ?
C3 C4 S1 126.6(7) . . ?
C3 C4 C19 117.6(8) . . ?
C111 C112 H112 119.6 . . ?
C111 C112 C107 120.9(10) . . ?
C107 C112 H112 119.6 . . ?
C134 C133 C132 120.6(9) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C20 C14 P2 117.6(8) . . ?
C15 C14 P2 121.7(8) . . ?
C15 C14 C20 120.0(10) . . ?
C46 C51 H51 121.8 . . ?
C46 C51 C50 116.4(11) . . ?
C50 C51 H51 121.8 . . ?
C118 C113 P6 121.7(8) . . ?
C118 C113 C114 118.8(10) . . ?
C114 C113 P6 118.4(8) . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C109 120.2(11) . . ?
C109 C108 H108 119.9 . . ?
C14 C20 H20 120.6 . . ?
C18 C20 C14 118.8(11) . . ?
C18 C20 H20 120.6 . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.7(10) . . ?
C55 C54 H54 120.6 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C40 C45 C44 120.1(11) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C117 C116 C115 120.9(12) . . ?
C126 C127 H127 119.9 . . ?
C126 C127 C128 120.3(13) . . ?
C128 C127 H127 119.9 . . ?
C116 C115 H115 120.2 . . ?
C114 C115 C116 119.6(12) . . ?
C114 C115 H115 120.2 . . ?
C151 C150 H150 119.6 . . ?
C155 C150 H150 119.6 . . ?
C155 C150 C151 120.7(11) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 C45 119.2(11) . . ?
C43 C44 H44 120.4 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(11) . . ?
C11 C12 H12 119.3 . . ?
C153 C154 H154 120.4 . . ?
C153 C154 C155 119.2(11) . . ?
C155 C154 H154 120.4 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(11) . . ?
C23 C24 H24 120.1 . . ?
C9 C8 P2 122.8(8) . . ?
C13 C8 P2 116.7(8) . . ?
C13 C8 C9 120.4(10) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.7(10) . . ?
C40 C41 H41 119.7 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.9(11) . . ?
C56 C55 H55 120.1 . . ?
C112 C107 P6 116.1(8) . . ?
C108 C107 P6 124.4(9) . . ?
C108 C107 C112 119.5(10) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(11) . . ?
C31 C30 H30 120.2 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 119.9(12) . . ?
C60 C61 H61 120.0 . . ?
C161 C160 H160 119.2 . . ?
C159 C160 C161 121.6(12) . . ?
C159 C160 H160 119.2 . . ?
C150 C151 H151 120.3 . . ?
C152 C151 C150 119.3(11) . . ?
C152 C151 H151 120.3 . . ?
C145 C146 H146 119.0 . . ?
C145 C146 C147 122.0(12) . . ?
C147 C146 H146 119.0 . . ?
C113 C118 H118 120.2 . . ?
C113 C118 C117 119.6(11) . . ?
C117 C118 H118 120.2 . . ?
C113 C114 H114 119.6 . . ?
C115 C114 C113 120.9(11) . . ?
C115 C114 H114 119.6 . . ?
C132 C131 H131 119.1 . . ?
C136 C131 C132 121.8(9) . . ?
C136 C131 H131 119.1 . . ?
C17 C18 C20 119.5(11) . . ?
C17 C18 H18 120.2 . . ?
C20 C18 H18 120.2 . . ?
C159 C158 H158 120.0 . . ?
C159 C158 C157 119.9(11) . . ?
C157 C158 H158 120.0 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3 119.4 . . ?
C120 C119 P5 115.4(9) . . ?
C124 C119 P5 125.2(8) . . ?
C124 C119 C120 119.3(11) . . ?
C123 C124 C119 121.1(11) . . ?
C123 C124 H124 119.5 . . ?
C119 C124 H124 119.5 . . ?
C45 C40 P3 124.1(9) . . ?
C45 C40 C41 119.8(10) . . ?
C41 C40 P3 116.0(8) . . ?
C146 C147 H147 120.4 . . ?
C146 C147 C148 119.1(11) . . ?
C148 C147 H147 120.4 . . ?
C42 C43 C44 120.5(11) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C52 121.3(10) . . ?
C105 C104 H104 119.2 . . ?
C105 C104 C103 121.5(10) . . ?
C103 C104 H104 119.2 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(10) . . ?
C35 C34 H34 119.2 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(10) . . ?
C22 C23 H23 119.8 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(11) . . ?
C11 C10 H10 119.4 . . ?
C53 C52 P4 116.9(8) . . ?
C53 C52 C57 117.7(10) . . ?
C57 C52 P4 125.2(8) . . ?
C160 C159 C158 118.9(13) . . ?
C160 C159 H159 120.5 . . ?
C158 C159 H159 120.5 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
C150 C155 P7 117.4(9) . . ?
C150 C155 C154 120.2(10) . . ?
C154 C155 P7 122.3(8) . . ?
C63 C58 P4 118.2(9) . . ?
C59 C58 P4 122.4(9) . . ?
C59 C58 C63 118.2(11) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(11) . . ?
C31 C32 H32 120.0 . . ?
C153 C152 H152 119.7 . . ?
C151 C152 C153 120.7(11) . . ?
C151 C152 H152 119.7 . . ?
S4 C137 H13A 109.5 . . ?
S4 C137 H13B 109.5 . . ?
S4 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C33 C38 H38 119.4 . . ?
C33 C38 C37 121.3(10) . . ?
C37 C38 H38 119.4 . . ?
C142 C141 H141 119.3 . . ?
C140 C141 C142 121.3(11) . . ?
C140 C141 H141 119.3 . . ?
C116 C117 C118 120.2(11) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C127 C128 H128 120.5 . . ?
C129 C128 C127 119.1(12) . . ?
C129 C128 H128 120.5 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(13) . . ?
C30 C29 H29 119.1 . . ?
C100 C101 H101 119.1 . . ?
C102 C101 C100 121.9(10) . . ?
C102 C101 H101 119.1 . . ?
C101 C102 H102 120.4 . . ?
C101 C102 C103 119.3(10) . . ?
C103 C102 H102 120.4 . . ?
C147 C148 H148 120.0 . . ?
C147 C148 C149 120.0(12) . . ?
C149 C148 H148 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(10) . . ?
C23 C22 H22 120.0 . . ?
C121 C122 C123 120.2(11) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.1(11) . . ?
C57 C56 H56 119.9 . . ?
C108 C109 H109 120.1 . . ?
C108 C109 C110 119.7(11) . . ?
C110 C109 H109 120.1 . . ?
C100 C105 H105 119.5 . . ?
C104 C105 C100 121.1(10) . . ?
C104 C105 H105 119.5 . . ?
C38 C37 H37 120.5 . . ?
C36 C37 C38 119.0(10) . . ?
C36 C37 H37 120.5 . . ?
C125 C130 H130 119.7 . . ?
C129 C130 C125 120.6(12) . . ?
C129 C130 H130 119.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(10) . . ?
C36 C35 H35 120.2 . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(13) . . ?
C60 C59 H59 119.3 . . ?
C128 C129 H129 119.8 . . ?
C130 C129 C128 120.4(13) . . ?
C130 C129 H129 119.8 . . ?
C111 C110 C109 119.7(11) . . ?
C111 C110 H110 120.2 . . ?
C109 C110 H110 120.2 . . ?
C49 C50 C51 122.9(11) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 H50 118.5 . . ?
C144 C149 C148 120.8(11) . . ?
C144 C149 H149 119.6 . . ?
C148 C149 H149 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(11) . . ?
C16 C15 H15 119.6 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(12) . . ?
C32 C31 H31 120.5 . . ?
C47 C48 C49 119.7(12) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C17 C16 C15 119.1(12) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C104 C103 S3 117.2(8) . . ?
C104 C103 C102 118.2(9) . . ?
C102 C103 S3 124.6(8) . . ?
C12 C11 C10 119.4(11) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C61 C60 H60 120.3 . . ?
C59 C60 C61 119.4(12) . . ?
C59 C60 H60 120.3 . . ?
C161 C156 H156 120.1 . . ?
C157 C156 C161 119.7(11) . . ?
C157 C156 H156 120.1 . . ?
C37 C36 S2 124.4(9) . . ?
C35 C36 S2 115.9(8) . . ?
C35 C36 C37 119.7(10) . . ?
S2 C39 H39A 109.5 . . ?
S2 C39 H39B 109.5 . . ?
S2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C158 C157 H157 119.6 . . ?
C156 C157 C158 120.7(11) . . ?
C156 C157 H157 119.6 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S3 C106 H10A 109.5 . . ?
S3 C106 H10B 109.5 . . ?
S3 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P3 N2 P4 -2.4(4) . . . . ?
Au1 P3 N2 C33 172.0(8) . . . . ?
Au1 P3 C46 C47 54.7(9) . . . . ?
Au1 P3 C46 C51 -113.1(8) . . . . ?
Au1 P3 C40 C45 -165.9(7) . . . . ?
Au1 P3 C40 C41 18.4(10) . . . . ?
Au1 P2 N1 P1 -4.1(4) . . . . ?
Au1 P2 N1 C1 176.1(8) . . . . ?
Au1 P2 C14 C20 -47.5(9) . . . . ?
Au1 P2 C14 C15 122.8(8) . . . . ?
Au1 P2 C8 C9 154.7(8) . . . . ?
Au1 P2 C8 C13 -29.6(10) . . . . ?
Au1 P4 N2 P3 2.4(4) . . . . ?
Au1 P4 N2 C33 -171.7(8) . . . . ?
Au1 P4 C52 C53 32.9(10) . . . . ?
Au1 P4 C52 C57 -151.5(8) . . . . ?
Au1 P4 C58 C63 36.4(9) . . . . ?
Au1 P4 C58 C59 -130.7(8) . . . . ?
Au1 P1 N1 P2 4.1(4) . . . . ?
Au1 P1 N1 C1 -176.1(8) . . . . ?
Au1 P1 C27 C28 -48.4(9) . . . . ?
Au1 P1 C27 C32 119.4(8) . . . . ?
Au1 P1 C21 C26 -17.8(10) . . . . ?
Au1 P1 C21 C22 163.3(7) . . . . ?
Au2 P7 N4 P8 -3.1(4) . . . . ?
Au2 P7 N4 C132 170.4(9) . . . . ?
Au2 P7 C161 C160 -33.5(10) . . . . ?
Au2 P7 C161 C156 139.1(8) . . . . ?
Au2 P7 C155 C150 -33.7(10) . . . . ?
Au2 P7 C155 C154 149.3(7) . . . . ?
Au2 P8 N4 P7 3.1(4) . . . . ?
Au2 P8 N4 C132 -170.8(8) . . . . ?
Au2 P8 C144 C145 -57.4(8) . . . . ?
Au2 P8 C144 C149 112.5(8) . . . . ?
Au2 P8 C138 C139 -15.3(11) . . . . ?
Au2 P8 C138 C143 169.0(7) . . . . ?
Au2 P5 N3 P6 2.4(4) . . . . ?
Au2 P5 N3 C100 -174.0(8) . . . . ?
Au2 P5 C125 C126 44.4(9) . . . . ?
Au2 P5 C125 C130 -123.5(9) . . . . ?
Au2 P5 C119 C120 32.5(10) . . . . ?
Au2 P5 C119 C124 -152.5(8) . . . . ?
Au2 P6 N3 P5 -2.4(4) . . . . ?
Au2 P6 N3 C100 174.1(8) . . . . ?
Au2 P6 C113 C118 -119.7(8) . . . . ?
Au2 P6 C113 C114 48.0(10) . . . . ?
Au2 P6 C107 C112 18.8(10) . . . . ?
Au2 P6 C107 C108 -163.4(8) . . . . ?
P3 N2 C33 C34 -107.6(11) . . . . ?
P3 N2 C33 C38 72.3(13) . . . . ?
P3 C46 C51 C50 167.3(8) . . . . ?
P7 N4 C132 C133 114.8(11) . . . . ?
P7 N4 C132 C131 -66.6(13) . . . . ?
P7 C161 C160 C159 171.5(9) . . . . ?
P7 C161 C156 C157 -170.0(8) . . . . ?
P2 N1 C1 C6 -67.3(13) . . . . ?
P2 N1 C1 C2 113.3(11) . . . . ?
P2 C14 C20 C18 170.7(8) . . . . ?
P2 C14 C15 C16 -168.5(8) . . . . ?
P8 N4 C132 C133 -72.7(13) . . . . ?
P8 N4 C132 C131 105.9(10) . . . . ?
P8 C144 C145 C146 170.0(8) . . . . ?
P8 C144 C149 C148 -169.1(8) . . . . ?
P8 C138 C143 C142 177.9(9) . . . . ?
P4 N2 C33 C34 65.6(13) . . . . ?
P4 N2 C33 C38 -114.5(11) . . . . ?
P4 C58 C59 C60 169.4(9) . . . . ?
P5 N3 C100 C101 -113.4(11) . . . . ?
P5 N3 C100 C105 67.1(13) . . . . ?
P5 C125 C126 C127 -170.7(9) . . . . ?
P5 C125 C130 C129 170.9(9) . . . . ?
P5 C119 C124 C123 -175.2(9) . . . . ?
P6 N3 C100 C101 70.8(13) . . . . ?
P6 N3 C100 C105 -108.7(10) . . . . ?
P6 C113 C118 C117 166.6(9) . . . . ?
P6 C113 C114 C115 -167.9(9) . . . . ?
P1 N1 C1 C6 112.9(10) . . . . ?
P1 N1 C1 C2 -66.4(13) . . . . ?
P1 C27 C28 C29 166.0(8) . . . . ?
P1 C27 C32 C31 -164.8(8) . . . . ?
P1 C21 C22 C23 179.0(8) . . . . ?
S1 C4 C3 C2 176.1(9) . . . . ?
S4 C135 C136 C131 -177.7(8) . . . . ?
N1 P2 C14 C20 57.5(9) . . . . ?
N1 P2 C14 C15 -132.2(9) . . . . ?
N1 P2 C8 C9 50.4(10) . . . . ?
N1 P2 C8 C13 -133.9(9) . . . . ?
N1 P1 C27 C28 52.7(9) . . . . ?
N1 P1 C27 C32 -139.5(8) . . . . ?
N1 P1 C21 C26 -122.4(8) . . . . ?
N1 P1 C21 C22 58.7(10) . . . . ?
N1 C1 C6 C19 177.7(10) . . . . ?
N1 C1 C2 C3 180.0(10) . . . . ?
N3 P5 C125 C126 -59.3(10) . . . . ?
N3 P5 C125 C130 132.8(9) . . . . ?
N3 P5 C119 C120 137.2(8) . . . . ?
N3 P5 C119 C124 -47.7(11) . . . . ?
N3 P6 C113 C118 138.8(9) . . . . ?
N3 P6 C113 C114 -53.5(9) . . . . ?
N3 P6 C107 C112 122.9(8) . . . . ?
N3 P6 C107 C108 -59.3(10) . . . . ?
N3 C100 C101 C102 179.8(10) . . . . ?
N3 C100 C105 C104 -177.7(10) . . . . ?
N4 P7 C161 C160 71.0(9) . . . . ?
N4 P7 C161 C156 -116.3(9) . . . . ?
N4 P7 C155 C150 -137.7(9) . . . . ?
N4 P7 C155 C154 45.4(10) . . . . ?
N4 P8 C144 C145 44.8(9) . . . . ?
N4 P8 C144 C149 -145.3(8) . . . . ?
N4 P8 C138 C139 -119.8(9) . . . . ?
N4 P8 C138 C143 64.4(10) . . . . ?
N4 C132 C133 C134 177.3(10) . . . . ?
N4 C132 C131 C136 -179.3(9) . . . . ?
C100 C101 C102 C103 -1.9(17) . . . . ?
N2 P3 C46 C47 -47.8(9) . . . . ?
N2 P3 C46 C51 144.5(8) . . . . ?
N2 P3 C40 C45 -61.8(10) . . . . ?
N2 P3 C40 C41 122.5(8) . . . . ?
N2 P4 C52 C53 136.6(8) . . . . ?
N2 P4 C52 C57 -47.7(10) . . . . ?
N2 P4 C58 C63 -68.0(9) . . . . ?
N2 P4 C58 C59 124.9(9) . . . . ?
N2 C33 C34 C35 -178.9(10) . . . . ?
N2 C33 C38 C37 -179.7(10) . . . . ?
C125 P5 N3 P6 124.4(5) . . . . ?
C125 P5 N3 C100 -52.1(10) . . . . ?
C125 P5 C119 C120 -107.7(9) . . . . ?
C125 P5 C119 C124 67.4(11) . . . . ?
C125 C126 C127 C128 2.4(18) . . . . ?
C125 C130 C129 C128 -3.6(19) . . . . ?
C26 C25 C24 C23 -0.9(18) . . . . ?
C26 C21 C22 C23 0.2(16) . . . . ?
C42 C41 C40 P3 177.6(9) . . . . ?
C42 C41 C40 C45 1.7(16) . . . . ?
C33 C34 C35 C36 -0.7(17) . . . . ?
C33 C38 C37 C36 -2.1(17) . . . . ?
C53 C54 C55 C56 3.4(18) . . . . ?
C47 C46 C51 C50 0.1(15) . . . . ?
C120 C121 C122 C123 3.3(18) . . . . ?
C120 C119 C124 C123 -0.3(17) . . . . ?
C139 C138 C143 C142 2.1(16) . . . . ?
C139 C140 C141 C142 -1.3(18) . . . . ?
C144 P8 N4 P7 -117.3(5) . . . . ?
C144 P8 N4 C132 68.8(9) . . . . ?
C144 P8 C138 C139 124.8(9) . . . . ?
C144 P8 C138 C143 -50.9(10) . . . . ?
C144 C145 C146 C147 -0.5(16) . . . . ?
C134 C135 C136 C131 -1.0(15) . . . . ?
C138 P8 N4 P7 129.7(5) . . . . ?
C138 P8 N4 C132 -44.2(10) . . . . ?
C138 P8 C144 C145 159.7(8) . . . . ?
C138 P8 C144 C149 -30.4(10) . . . . ?
C138 C139 C140 C141 1.0(17) . . . . ?
C111 C112 C107 P6 177.9(9) . . . . ?
C111 C112 C107 C108 0.0(16) . . . . ?
C27 P1 N1 P2 -115.2(5) . . . . ?
C27 P1 N1 C1 64.6(9) . . . . ?
C27 P1 C21 C26 122.0(8) . . . . ?
C27 P1 C21 C22 -56.9(10) . . . . ?
C27 C28 C29 C30 0.6(17) . . . . ?
C27 C32 C31 C30 -2.7(16) . . . . ?
C1 C6 C19 C4 3.3(17) . . . . ?
C25 C26 C21 P1 -178.3(8) . . . . ?
C25 C26 C21 C22 0.6(16) . . . . ?
C25 C24 C23 C22 1.8(18) . . . . ?
C9 C10 C11 C12 1.3(18) . . . . ?
C62 C63 C58 P4 -167.8(9) . . . . ?
C62 C63 C58 C59 -0.2(16) . . . . ?
C62 C61 C60 C59 3.1(18) . . . . ?
C126 C125 C130 C129 3.0(17) . . . . ?
C126 C127 C128 C129 -2.9(18) . . . . ?
C28 C27 C32 C31 3.0(15) . . . . ?
C46 P3 N2 P4 118.3(5) . . . . ?
C46 P3 N2 C33 -67.3(9) . . . . ?
C46 P3 C40 C45 53.7(10) . . . . ?
C46 P3 C40 C41 -122.0(8) . . . . ?
C46 C47 C48 C49 1.3(17) . . . . ?
C46 C51 C50 C49 -0.8(17) . . . . ?
C13 C12 C11 C10 -0.3(18) . . . . ?
C135 C134 C133 C132 2.1(17) . . . . ?
C135 C136 C131 C132 1.8(16) . . . . ?
C121 C120 C119 P5 175.7(9) . . . . ?
C121 C120 C119 C124 0.3(16) . . . . ?
C21 P1 N1 P2 130.5(5) . . . . ?
C21 P1 N1 C1 -49.7(10) . . . . ?
C21 P1 C27 C28 168.7(8) . . . . ?
C21 P1 C27 C32 -23.5(10) . . . . ?
C21 C26 C25 C24 -0.3(17) . . . . ?
C6 C1 C2 C3 0.6(16) . . . . ?
C6 C19 C4 S1 -178.7(9) . . . . ?
C6 C19 C4 C3 -1.2(17) . . . . ?
C143 C142 C141 C140 2.0(19) . . . . ?
C19 C4 C3 C2 -1.2(17) . . . . ?
C153 C154 C155 P7 176.3(9) . . . . ?
C153 C154 C155 C150 -0.5(16) . . . . ?
C145 C144 C149 C148 0.7(15) . . . . ?
C145 C146 C147 C148 0.5(17) . . . . ?
C161 P7 N4 P8 -127.0(5) . . . . ?
C161 P7 N4 C132 46.5(10) . . . . ?
C161 P7 C155 C150 106.4(9) . . . . ?
C161 P7 C155 C154 -70.5(10) . . . . ?
C161 C160 C159 C158 -0.7(18) . . . . ?
C161 C156 C157 C158 -1.3(16) . . . . ?
C63 C62 C61 C60 -1.0(19) . . . . ?
C63 C58 C59 C60 2.4(16) . . . . ?
C140 C139 C138 P8 -177.4(9) . . . . ?
C140 C139 C138 C143 -1.4(16) . . . . ?
C4 C3 C2 C1 1.4(17) . . . . ?
C112 C111 C110 C109 1.0(18) . . . . ?
C133 C134 C135 S4 175.3(9) . . . . ?
C133 C134 C135 C136 -1.0(16) . . . . ?
C133 C132 C131 C136 -0.6(16) . . . . ?
C14 P2 N1 P1 -126.9(5) . . . . ?
C14 P2 N1 C1 53.3(10) . . . . ?
C14 P2 C8 C9 -65.9(10) . . . . ?
C14 P2 C8 C13 109.8(9) . . . . ?
C14 C20 C18 C17 -1.8(16) . . . . ?
C14 C15 C16 C17 -1.8(17) . . . . ?
C113 P6 N3 P5 118.5(5) . . . . ?
C113 P6 N3 C100 -65.0(9) . . . . ?
C113 P6 C107 C112 -123.1(9) . . . . ?
C113 P6 C107 C108 54.7(10) . . . . ?
C113 C118 C117 C116 1.5(18) . . . . ?
C108 C109 C110 C111 -2.5(18) . . . . ?
C20 C14 C15 C16 1.6(16) . . . . ?
C54 C53 C52 P4 175.6(9) . . . . ?
C54 C53 C52 C57 -0.4(16) . . . . ?
C54 C55 C56 C57 -3.6(19) . . . . ?
C45 C44 C43 C42 -3(2) . . . . ?
C116 C115 C114 C113 0.2(18) . . . . ?
C127 C128 C129 C130 3.4(18) . . . . ?
C115 C116 C117 C118 -1.2(18) . . . . ?
C150 C151 C152 C153 -0.7(19) . . . . ?
C44 C45 C40 P3 -179.2(9) . . . . ?
C44 C45 C40 C41 -3.7(16) . . . . ?
C12 C13 C8 P2 -176.1(9) . . . . ?
C12 C13 C8 C9 -0.3(17) . . . . ?
C154 C153 C152 C151 1.3(19) . . . . ?
C24 C23 C22 C21 -1.4(17) . . . . ?
C8 P2 N1 P1 120.5(5) . . . . ?
C8 P2 N1 C1 -59.3(10) . . . . ?
C8 P2 C14 C20 172.0(8) . . . . ?
C8 P2 C14 C15 -17.6(10) . . . . ?
C8 C9 C10 C11 -1.7(17) . . . . ?
C8 C13 C12 C11 -0.1(18) . . . . ?
C41 C42 C43 C44 1.2(19) . . . . ?
C107 P6 N3 P5 -129.9(5) . . . . ?
C107 P6 N3 C100 46.6(9) . . . . ?
C107 P6 C113 C118 25.2(10) . . . . ?
C107 P6 C113 C114 -167.1(9) . . . . ?
C107 C108 C109 C110 2.7(18) . . . . ?
C61 C62 C63 C58 -0.5(19) . . . . ?
C160 C161 C156 C157 2.5(15) . . . . ?
C151 C150 C155 P7 -175.9(9) . . . . ?
C151 C150 C155 C154 1.1(17) . . . . ?
C146 C147 C148 C149 0.1(17) . . . . ?
C118 C113 C114 C115 0.1(17) . . . . ?
C114 C113 C118 C117 -1.0(16) . . . . ?
C131 C132 C133 C134 -1.3(16) . . . . ?
C18 C17 C16 C15 0.2(17) . . . . ?
C119 P5 N3 P6 -124.9(5) . . . . ?
C119 P5 N3 C100 58.6(10) . . . . ?
C119 P5 C125 C126 -172.7(9) . . . . ?
C119 P5 C125 C130 19.4(10) . . . . ?
C119 C120 C121 C122 -1.8(17) . . . . ?
C124 C123 C122 C121 -3.3(19) . . . . ?
C40 P3 N2 P4 -128.4(5) . . . . ?
C40 P3 N2 C33 46.0(9) . . . . ?
C40 P3 C46 C47 -162.5(8) . . . . ?
C40 P3 C46 C51 29.7(9) . . . . ?
C40 C45 C44 C43 4.4(18) . . . . ?
C147 C148 C149 C144 -0.7(16) . . . . ?
C43 C42 C41 C40 -0.4(18) . . . . ?
C34 C33 C38 C37 0.3(17) . . . . ?
C34 C35 C36 S2 178.2(9) . . . . ?
C34 C35 C36 C37 -1.2(17) . . . . ?
C10 C9 C8 P2 176.7(8) . . . . ?
C10 C9 C8 C13 1.2(16) . . . . ?
C52 P4 N2 P3 -121.2(5) . . . . ?
C52 P4 N2 C33 64.6(10) . . . . ?
C52 P4 C58 C63 177.2(8) . . . . ?
C52 P4 C58 C59 10.1(10) . . . . ?
C52 C53 C54 C55 -1.4(17) . . . . ?
C52 C57 C56 C55 1.7(18) . . . . ?
C159 C158 C157 C156 -0.9(18) . . . . ?
C2 C1 C6 C19 -3.0(16) . . . . ?
C155 P7 N4 P8 120.9(5) . . . . ?
C155 P7 N4 C132 -65.6(10) . . . . ?
C155 P7 C161 C160 -173.9(8) . . . . ?
C155 P7 C161 C156 -1.2(10) . . . . ?
C155 C150 C151 C152 -0.5(18) . . . . ?
C58 P4 N2 P3 126.4(5) . . . . ?
C58 P4 N2 C33 -47.8(10) . . . . ?
C58 P4 C52 C53 -107.9(9) . . . . ?
C58 P4 C52 C57 67.8(10) . . . . ?
C58 C59 C60 C61 -3.8(17) . . . . ?
C32 C27 C28 C29 -2.0(15) . . . . ?
C152 C153 C154 C155 -0.7(17) . . . . ?
C137 S4 C135 C134 4.8(12) . . . . ?
C137 S4 C135 C136 -178.9(10) . . . . ?
C38 C33 C34 C35 1.1(17) . . . . ?
C38 C37 C36 S2 -176.8(9) . . . . ?
C38 C37 C36 C35 2.5(17) . . . . ?
C141 C142 C143 C138 -2.4(17) . . . . ?
C117 C116 C115 C114 0.3(18) . . . . ?
C29 C30 C31 C32 1.3(17) . . . . ?
C101 C100 C105 C104 2.8(16) . . . . ?
C101 C102 C103 S3 -176.6(9) . . . . ?
C101 C102 C103 C104 2.4(16) . . . . ?
C122 C123 C124 C119 1.8(18) . . . . ?
C56 C57 C52 P4 -175.4(9) . . . . ?
C56 C57 C52 C53 0.3(16) . . . . ?
C109 C108 C107 P6 -179.2(9) . . . . ?
C109 C108 C107 C112 -1.5(17) . . . . ?
C105 C100 C101 C102 -0.7(16) . . . . ?
C105 C104 C103 S3 178.7(9) . . . . ?
C105 C104 C103 C102 -0.3(16) . . . . ?
C130 C125 C126 C127 -2.4(17) . . . . ?
C110 C111 C112 C107 0.2(17) . . . . ?
C50 C49 C48 C47 -2.0(17) . . . . ?
C149 C144 C145 C146 -0.1(14) . . . . ?
C15 C14 C20 C18 0.2(15) . . . . ?
C31 C30 C29 C28 -0.2(18) . . . . ?
C48 C47 C46 P3 -167.9(8) . . . . ?
C48 C47 C46 C51 -0.4(16) . . . . ?
C48 C49 C50 C51 1.8(18) . . . . ?
C16 C17 C18 C20 1.6(17) . . . . ?
C103 C104 C105 C100 -2.3(17) . . . . ?
C156 C161 C160 C159 -1.5(16) . . . . ?
C39 S2 C36 C37 -7.2(12) . . . . ?
C39 S2 C36 C35 173.4(9) . . . . ?
C157 C158 C159 C160 1.9(18) . . . . ?
C7 S1 C4 C19 -173.6(10) . . . . ?
C7 S1 C4 C3 9.1(13) . . . . ?
C106 S3 C103 C104 170.3(9) . . . . ?
C106 S3 C103 C102 -10.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.779
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6649(16)
2 0.3351(16)

####################################################################### 
# 
# 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_final40s
_database_code_depnum_ccdc_archive 'CCDC 2408350'
loop_
_audit_author_name
_audit_author_address
'Craig Robertson'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H54 Cu N2 P4 S2, F6 P'
_chemical_formula_sum            'C62 H54 Cu F6 N2 P0.50 S7'
_chemical_formula_weight         1244.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.2541(13)
_cell_length_b                   13.7569(15)
_cell_length_c                   20.607(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.028(4)
_cell_angle_gamma                90
_cell_volume                     3321.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1285
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.742
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6083
_reflns_number_total             6934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.1184
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+43.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C010(H010), C011(H011), C014(H014), C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C)
;
_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
Cu01 Cu 0.500000 0.74673(8) 0.750000 0.0216(3) Uani 1 2 d S T P . .
P2 P 0.64327(14) 0.80473(12) 0.71078(8) 0.0222(4) Uani 1 1 d . . . . .
P1 P 0.49372(14) 0.65793(12) 0.65458(8) 0.0203(4) Uani 1 1 d . . . . .
P004 P 1.000000 0.6041(2) 0.250000 0.0436(7) Uani 1 2 d S T P . .
S005 S 0.8527(2) 0.6449(2) 0.43675(11) 0.0549(7) Uani 1 1 d . . . . .
N007 N 0.6163(5) 0.7146(4) 0.6502(3) 0.0225(11) Uani 1 1 d . . . . .
C008 C 0.3840(5) 0.6736(5) 0.5745(3) 0.0224(13) Uani 1 1 d . . . . .
C009 C 0.6154(6) 0.4994(5) 0.7194(3) 0.0275(14) Uani 1 1 d . . . . .
H009 H 0.658691 0.547334 0.749161 0.033 Uiso 1 1 calc R U . . .
C00A C 0.4646(6) 0.4583(5) 0.6194(3) 0.0253(14) Uani 1 1 d . . . . .
H00A H 0.405050 0.476378 0.580158 0.030 Uiso 1 1 calc R U . . .
C00B C 0.6406(6) 0.4037(5) 0.7337(3) 0.0325(16) Uani 1 1 d . . . . .
H00B H 0.700447 0.385513 0.772731 0.039 Uiso 1 1 calc R U . . .
C00C C 0.6746(5) 0.6967(5) 0.5997(3) 0.0254(14) Uani 1 1 d . . . . .
C00D C 0.7908(5) 0.7918(5) 0.7620(3) 0.0254(14) Uani 1 1 d . . . . .
C00E C 0.5273(5) 0.5296(4) 0.6619(3) 0.0198(13) Uani 1 1 d . . . . .
C00F C 0.6367(6) 0.9207(5) 0.6665(4) 0.0297(15) Uani 1 1 d . . . . .
F00G F 1.0930(8) 0.6832(6) 0.2854(4) 0.113(3) Uani 1 1 d . . . . .
C00H C 0.3918(7) 0.6423(5) 0.5112(3) 0.0324(16) Uani 1 1 d . . . . .
H00H H 0.459502 0.611441 0.508259 0.039 Uiso 1 1 calc R U . . .
C00I C 0.5774(7) 0.3327(6) 0.6901(4) 0.0375(18) Uani 1 1 d . . . . .
H00I H 0.595045 0.265905 0.698964 0.045 Uiso 1 1 calc R U . . .
C00J C 0.8469(6) 0.7027(5) 0.7702(3) 0.0278(14) Uani 1 1 d . . . . .
H00J H 0.812389 0.649224 0.742634 0.033 Uiso 1 1 calc R U . . .
C00K C 0.7812(6) 0.6609(6) 0.4992(4) 0.0354(18) Uani 1 1 d . . . . .
C00L C 0.6698(6) 0.7664(6) 0.5485(3) 0.0301(15) Uani 1 1 d . . . . .
H00L H 0.629570 0.825713 0.547466 0.036 Uiso 1 1 calc R U . . .
C00M C 0.7323(6) 0.6112(5) 0.5993(3) 0.0287(15) Uani 1 1 d . . . . .
H00M H 0.734790 0.563933 0.633267 0.034 Uiso 1 1 calc R U . . .
C00N C 0.8428(7) 0.8682(6) 0.8037(5) 0.044(2) Uani 1 1 d . . . . .
H00N H 0.805882 0.929543 0.799794 0.053 Uiso 1 1 calc R U . . .
C00O C 0.2853(6) 0.7195(6) 0.5772(4) 0.0400(19) Uani 1 1 d . . . . .
H00O H 0.279242 0.742958 0.619362 0.048 Uiso 1 1 calc R U . . .
C00P C 0.4888(7) 0.3599(5) 0.6338(4) 0.0339(17) Uani 1 1 d . . . . .
H00P H 0.444336 0.311538 0.605030 0.041 Uiso 1 1 calc R U . . .
C00Q C 1.0029(7) 0.7697(6) 0.8573(4) 0.044(2) Uani 1 1 d . . . . .
H00Q H 1.076436 0.763187 0.889051 0.052 Uiso 1 1 calc R U . . .
C00R C 0.7247(6) 0.7471(6) 0.4998(3) 0.0327(16) Uani 1 1 d . . . . .
H00R H 0.723131 0.794465 0.465983 0.039 Uiso 1 1 calc R U . . .
C00S C 0.7873(7) 0.5921(6) 0.5503(4) 0.0348(17) Uani 1 1 d . . . . .
H00S H 0.828314 0.533174 0.551559 0.042 Uiso 1 1 calc R U . . .
C00T C 0.3024(7) 0.6559(6) 0.4533(4) 0.0365(18) Uani 1 1 d . . . . .
H00T H 0.309240 0.636129 0.410493 0.044 Uiso 1 1 calc R U . . .
C00U C 0.9502(7) 0.6911(6) 0.8171(4) 0.0372(17) Uani 1 1 d . . . . .
H00U H 0.986799 0.629536 0.822539 0.045 Uiso 1 1 calc R U . . .
C00V C 0.7310(9) 0.9621(7) 0.6530(5) 0.056(2) Uani 1 1 d . . . . .
H00V H 0.803934 0.932227 0.668627 0.068 Uiso 1 1 calc R U . . .
C00W C 0.2038(7) 0.6978(7) 0.4577(4) 0.046(2) Uani 1 1 d . . . . .
H00W H 0.140643 0.703757 0.418035 0.055 Uiso 1 1 calc R U . . .
C00X C 0.9458(8) 0.8552(7) 0.8497(5) 0.054(2) Uani 1 1 d . . . . .
H00X H 0.979622 0.908371 0.877838 0.065 Uiso 1 1 calc R U . . .
F00Y F 0.9102(6) 0.5260(5) 0.2190(7) 0.152(5) Uani 1 1 d . . . . .
C010 C 0.1947(8) 0.7315(8) 0.5186(4) 0.054(2) Uani 1 1 d . . . . .
H010 H 0.126775 0.762958 0.520734 0.065 Uiso 1 1 calc R U . . .
C011 C 0.5349(9) 0.9652(7) 0.6437(5) 0.057(2) Uani 1 1 d . . . . .
H011 H 0.471249 0.937327 0.654287 0.068 Uiso 1 1 calc R U . . .
F012 F 0.9547(9) 0.6141(11) 0.3114(4) 0.174(6) Uani 1 1 d . . . . .
C013 C 0.8597(9) 0.5149(9) 0.4284(5) 0.071(3) Uani 1 1 d . . . . .
H01A H 0.882953 0.499212 0.387992 0.106 Uiso 1 1 calc R U . . .
H01B H 0.784492 0.486620 0.424008 0.106 Uiso 1 1 calc R U . . .
H01C H 0.915524 0.488115 0.468718 0.106 Uiso 1 1 calc R U . . .
C014 C 0.6149(13) 1.0924(8) 0.5936(7) 0.087(4) Uani 1 1 d . . . . .
H014 H 0.607868 1.152381 0.569895 0.104 Uiso 1 1 calc R U . . .
C015 C 0.7165(11) 1.0499(8) 0.6153(6) 0.080(4) Uani 1 1 d . . . . .
H015 H 0.780289 1.078794 0.605479 0.097 Uiso 1 1 calc R U . . .
C016 C 0.5180(11) 1.0507(8) 0.6051(7) 0.087(4) Uani 1 1 d . . . . .
H016 H 0.444449 1.078876 0.587511 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 P2 2.2809(17) 2_656 ?
Cu01 P2 2.2810(17) . ?
Cu01 P1 2.2969(17) . ?
Cu01 P1 2.2970(17) 2_656 ?
P2 N007 1.722(5) . ?
P2 C00D 1.816(6) . ?
P2 C00F 1.828(7) . ?
P1 N007 1.718(6) . ?
P1 C008 1.810(6) . ?
P1 C00E 1.809(6) . ?
P004 F00G 1.590(8) . ?
P004 F00G 1.590(8) 2_755 ?
P004 F00Y 1.537(7) 2_755 ?
P004 F00Y 1.537(7) . ?
P004 F012 1.530(7) 2_755 ?
P004 F012 1.530(7) . ?
S005 C00K 1.770(8) . ?
S005 C013 1.802(13) . ?
N007 C00C 1.445(8) . ?
C008 C00H 1.404(9) . ?
C008 C00O 1.379(10) . ?
C009 H009 0.9500 . ?
C009 C00B 1.365(10) . ?
C009 C00E 1.411(9) . ?
C00A H00A 0.9500 . ?
C00A C00E 1.388(9) . ?
C00A C00P 1.398(10) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.397(11) . ?
C00C C00L 1.414(9) . ?
C00C C00M 1.374(10) . ?
C00D C00J 1.391(10) . ?
C00D C00N 1.387(10) . ?
C00F C00V 1.388(11) . ?
C00F C011 1.345(12) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.375(10) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.388(11) . ?
C00J H00J 0.9500 . ?
C00J C00U 1.358(10) . ?
C00K C00R 1.375(11) . ?
C00K C00S 1.402(11) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.389(10) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.392(9) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.350(12) . ?
C00O H00O 0.9500 . ?
C00O C010 1.391(11) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.400(12) . ?
C00Q C00X 1.355(12) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.366(12) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C015 1.418(12) . ?
C00W H00W 0.9500 . ?
C00W C010 1.374(12) . ?
C00X H00X 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C016 1.400(13) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C014 C015 1.329(17) . ?
C014 C016 1.400(17) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?

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
P2 Cu01 P2 139.05(10) 2_656 . ?
P2 Cu01 P1 73.68(6) . . ?
P2 Cu01 P1 73.69(6) 2_656 2_656 ?
P2 Cu01 P1 130.77(6) 2_656 . ?
P2 Cu01 P1 130.77(6) . 2_656 ?
P1 Cu01 P1 115.74(9) . 2_656 ?
N007 P2 Cu01 90.05(19) . . ?
N007 P2 C00D 107.4(3) . . ?
N007 P2 C00F 107.2(3) . . ?
C00D P2 Cu01 119.9(2) . . ?
C00D P2 C00F 105.5(3) . . ?
C00F P2 Cu01 123.8(3) . . ?
N007 P1 Cu01 89.62(18) . . ?
N007 P1 C008 109.0(3) . . ?
N007 P1 C00E 105.5(3) . . ?
C008 P1 Cu01 123.1(2) . . ?
C00E P1 Cu01 119.8(2) . . ?
C00E P1 C008 106.4(3) . . ?
F00G P004 F00G 93.7(7) 2_755 . ?
F00Y P004 F00G 87.6(4) . 2_755 ?
F00Y P004 F00G 87.6(4) 2_755 . ?
F00Y P004 F00G 177.4(6) 2_755 2_755 ?
F00Y P004 F00G 177.4(6) . . ?
F00Y P004 F00Y 91.2(6) 2_755 . ?
F012 P004 F00G 86.8(6) 2_755 2_755 ?
F012 P004 F00G 86.7(6) . . ?
F012 P004 F00G 86.2(5) . 2_755 ?
F012 P004 F00G 86.2(5) 2_755 . ?
F012 P004 F00Y 96.2(7) 2_755 . ?
F012 P004 F00Y 91.0(7) 2_755 2_755 ?
F012 P004 F00Y 91.0(7) . . ?
F012 P004 F00Y 96.2(7) . 2_755 ?
F012 P004 F012 169.7(12) . 2_755 ?
C00K S005 C013 103.9(4) . . ?
P1 N007 P2 105.9(3) . . ?
C00C N007 P2 127.9(4) . . ?
C00C N007 P1 125.8(4) . . ?
C00H C008 P1 125.2(5) . . ?
C00O C008 P1 116.4(5) . . ?
C00O C008 C00H 118.4(6) . . ?
C00B C009 H009 118.9 . . ?
C00B C009 C00E 122.3(6) . . ?
C00E C009 H009 118.9 . . ?
C00E C00A H00A 119.8 . . ?
C00E C00A C00P 120.4(6) . . ?
C00P C00A H00A 119.8 . . ?
C009 C00B H00B 120.4 . . ?
C009 C00B C00I 119.2(7) . . ?
C00I C00B H00B 120.4 . . ?
C00L C00C N007 120.0(6) . . ?
C00M C00C N007 121.0(6) . . ?
C00M C00C C00L 119.0(6) . . ?
C00J C00D P2 121.9(5) . . ?
C00J C00D C00N 118.1(6) . . ?
C00N C00D P2 119.0(5) . . ?
C009 C00E P1 117.2(5) . . ?
C00A C00E P1 124.5(5) . . ?
C00A C00E C009 117.9(6) . . ?
C00V C00F P2 122.7(6) . . ?
C011 C00F P2 118.2(6) . . ?
C011 C00F C00V 119.0(8) . . ?
C008 C00H H00H 119.6 . . ?
C00T C00H C008 120.8(7) . . ?
C00T C00H H00H 119.6 . . ?
C00B C00I H00I 120.0 . . ?
C00P C00I C00B 120.0(7) . . ?
C00P C00I H00I 120.0 . . ?
C00D C00J H00J 119.5 . . ?
C00U C00J C00D 120.9(7) . . ?
C00U C00J H00J 119.5 . . ?
C00R C00K S005 118.1(6) . . ?
C00R C00K C00S 119.5(7) . . ?
C00S C00K S005 122.3(7) . . ?
C00C C00L H00L 120.4 . . ?
C00R C00L C00C 119.1(7) . . ?
C00R C00L H00L 120.4 . . ?
C00C C00M H00M 119.1 . . ?
C00C C00M C00S 121.7(7) . . ?
C00S C00M H00M 119.1 . . ?
C00D C00N H00N 120.0 . . ?
C00X C00N C00D 120.0(7) . . ?
C00X C00N H00N 120.0 . . ?
C008 C00O H00O 119.8 . . ?
C008 C00O C010 120.5(7) . . ?
C010 C00O H00O 119.8 . . ?
C00A C00P H00P 119.9 . . ?
C00I C00P C00A 120.2(7) . . ?
C00I C00P H00P 119.9 . . ?
C00U C00Q H00Q 121.0 . . ?
C00X C00Q H00Q 121.0 . . ?
C00X C00Q C00U 117.9(7) . . ?
C00K C00R C00L 121.6(7) . . ?
C00K C00R H00R 119.2 . . ?
C00L C00R H00R 119.2 . . ?
C00K C00S H00S 120.5 . . ?
C00M C00S C00K 119.1(8) . . ?
C00M C00S H00S 120.5 . . ?
C00H C00T H00T 120.2 . . ?
C00W C00T C00H 119.7(7) . . ?
C00W C00T H00T 120.2 . . ?
C00J C00U C00Q 120.2(7) . . ?
C00J C00U H00U 119.9 . . ?
C00Q C00U H00U 119.9 . . ?
C00F C00V H00V 120.6 . . ?
C00F C00V C015 118.7(10) . . ?
C015 C00V H00V 120.6 . . ?
C00T C00W H00W 119.6 . . ?
C010 C00W C00T 120.9(7) . . ?
C010 C00W H00W 119.6 . . ?
C00N C00X C00Q 122.8(8) . . ?
C00N C00X H00X 118.6 . . ?
C00Q C00X H00X 118.6 . . ?
C00O C010 H010 120.2 . . ?
C00W C010 C00O 119.7(8) . . ?
C00W C010 H010 120.2 . . ?
C00F C011 H011 118.4 . . ?
C00F C011 C016 123.2(10) . . ?
C016 C011 H011 118.4 . . ?
S005 C013 H01A 109.5 . . ?
S005 C013 H01B 109.5 . . ?
S005 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C015 C014 H014 119.3 . . ?
C015 C014 C016 121.4(10) . . ?
C016 C014 H014 119.3 . . ?
C00V C015 H015 119.5 . . ?
C014 C015 C00V 120.9(10) . . ?
C014 C015 H015 119.5 . . ?
C011 C016 C014 116.7(11) . . ?
C011 C016 H016 121.7 . . ?
C014 C016 H016 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 P2 N007 P1 7.7(3) . . . . ?
Cu01 P2 N007 C00C -179.4(5) . . . . ?
Cu01 P2 C00D C00J 73.4(6) . . . . ?
Cu01 P2 C00D C00N -95.0(6) . . . . ?
Cu01 P2 C00F C00V 169.1(6) . . . . ?
Cu01 P2 C00F C011 -13.8(8) . . . . ?
Cu01 P1 N007 P2 -7.6(3) . . . . ?
Cu01 P1 N007 C00C 179.3(5) . . . . ?
Cu01 P1 C008 C00H 161.7(5) . . . . ?
Cu01 P1 C008 C00O -18.9(7) . . . . ?
Cu01 P1 C00E C009 -37.2(6) . . . . ?
Cu01 P1 C00E C00A 135.4(5) . . . . ?
P2 N007 C00C C00L -64.3(8) . . . . ?
P2 N007 C00C C00M 117.8(7) . . . . ?
P2 C00D C00J C00U -169.2(6) . . . . ?
P2 C00D C00N C00X 169.9(8) . . . . ?
P2 C00F C00V C015 176.9(8) . . . . ?
P2 C00F C011 C016 -175.5(10) . . . . ?
P1 N007 C00C C00L 107.2(7) . . . . ?
P1 N007 C00C C00M -70.7(8) . . . . ?
P1 C008 C00H C00T 178.5(6) . . . . ?
P1 C008 C00O C010 -177.6(7) . . . . ?
S005 C00K C00R C00L -177.8(5) . . . . ?
S005 C00K C00S C00M 177.6(5) . . . . ?
N007 P2 C00D C00J -27.0(6) . . . . ?
N007 P2 C00D C00N 164.6(6) . . . . ?
N007 P2 C00F C00V -88.9(8) . . . . ?
N007 P2 C00F C011 88.2(7) . . . . ?
N007 P1 C008 C00H 59.2(7) . . . . ?
N007 P1 C008 C00O -121.3(6) . . . . ?
N007 P1 C00E C009 61.4(5) . . . . ?
N007 P1 C00E C00A -125.9(5) . . . . ?
N007 C00C C00L C00R -178.8(6) . . . . ?
N007 C00C C00M C00S 178.8(6) . . . . ?
C008 P1 N007 P2 117.5(3) . . . . ?
C008 P1 N007 C00C -55.6(6) . . . . ?
C008 P1 C00E C009 177.1(5) . . . . ?
C008 P1 C00E C00A -10.3(6) . . . . ?
C008 C00H C00T C00W -1.8(12) . . . . ?
C008 C00O C010 C00W -0.2(15) . . . . ?
C009 C00B C00I C00P -1.2(11) . . . . ?
C00B C009 C00E P1 173.5(6) . . . . ?
C00B C009 C00E C00A 0.4(10) . . . . ?
C00B C00I C00P C00A 1.9(11) . . . . ?
C00C C00L C00R C00K 1.5(10) . . . . ?
C00C C00M C00S C00K -1.6(11) . . . . ?
C00D P2 N007 P1 129.2(3) . . . . ?
C00D P2 N007 C00C -58.0(6) . . . . ?
C00D P2 C00F C00V 25.3(8) . . . . ?
C00D P2 C00F C011 -157.6(7) . . . . ?
C00D C00J C00U C00Q -1.0(11) . . . . ?
C00D C00N C00X C00Q 0.4(16) . . . . ?
C00E P1 N007 P2 -128.6(3) . . . . ?
C00E P1 N007 C00C 58.4(6) . . . . ?
C00E P1 C008 C00H -54.1(6) . . . . ?
C00E P1 C008 C00O 125.4(6) . . . . ?
C00E C009 C00B C00I 0.0(11) . . . . ?
C00E C00A C00P C00I -1.5(11) . . . . ?
C00F P2 N007 P1 -117.9(3) . . . . ?
C00F P2 N007 C00C 54.9(6) . . . . ?
C00F P2 C00D C00J -141.1(6) . . . . ?
C00F P2 C00D C00N 50.5(7) . . . . ?
C00F C00V C015 C014 0.4(19) . . . . ?
C00F C011 C016 C014 -3.4(19) . . . . ?
C00H C008 C00O C010 1.9(12) . . . . ?
C00H C00T C00W C010 3.5(14) . . . . ?
C00J C00D C00N C00X 1.1(13) . . . . ?
C00L C00C C00M C00S 0.9(10) . . . . ?
C00M C00C C00L C00R -0.8(10) . . . . ?
C00N C00D C00J C00U -0.8(11) . . . . ?
C00O C008 C00H C00T -0.9(11) . . . . ?
C00P C00A C00E P1 -172.2(5) . . . . ?
C00P C00A C00E C009 0.4(9) . . . . ?
C00R C00K C00S C00M 2.2(10) . . . . ?
C00S C00K C00R C00L -2.2(11) . . . . ?
C00T C00W C010 C00O -2.6(15) . . . . ?
C00U C00Q C00X C00N -2.1(15) . . . . ?
C00V C00F C011 C016 1.8(16) . . . . ?
C00X C00Q C00U C00J 2.5(13) . . . . ?
C011 C00F C00V C015 -0.2(15) . . . . ?
C013 S005 C00K C00R -156.0(6) . . . . ?
C013 S005 C00K C00S 28.6(7) . . . . ?
C015 C014 C016 C011 4(2) . . . . ?
C016 C014 C015 C00V -2(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 0.473 0.000 -0.556 712.5 306.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_first_25
_database_code_depnum_ccdc_archive 'CCDC 2408351'
loop_
_audit_author_name
_audit_author_address
'Craig Robertson'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C61.978 H53.935 Ag N2 P4 S2), F6 P, 0.5(C4 H10 O)'
_chemical_formula_sum            'C63.98 H58.95 Ag F6 N2 O0.50 P5 S2'
_chemical_formula_weight         1304.74
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5820(14)
_cell_length_b                   21.259(3)
_cell_length_c                   23.026(3)
_cell_angle_alpha                87.876(6)
_cell_angle_beta                 78.360(5)
_cell_angle_gamma                82.975(4)
_cell_volume                     6462.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.336
_cell_measurement_theta_min      2.374
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8978.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2675
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            111867
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         0.252
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18506
_reflns_number_total             26074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         26074
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      0.984
_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)+(0.0576P)²+6.9332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4AA-S4AA
 1.8 with sigma of 0.02
3. Others
 Sof(S4AA)=Sof(C2BA)=Sof(H2BA)=Sof(C1BA)=Sof(C0BA)=Sof(H0BA)=Sof(C5)=Sof(H5)=
 Sof(C3BA)=Sof(H3BA)=1-FVAR(1)
 Sof(S00F)=Sof(C02L)=Sof(H02L)=Sof(C03S)=Sof(H03S)=Sof(C041)=Sof(C047)=
 Sof(H047)=Sof(C04H)=Sof(H04H)=FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C02S(H02,H), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C016(H016),
 C01A(H01A), C01D(H01D), C01F(H01F), C01H(H01H), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R),
 C01S(H01S), C01T(H01T), C01W(H01W), C01Z(H01Z), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C027(H027), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02I(H02O), C02J(H02J), C02K(H02S), C02L(H02L), C02M(H02M), C02N(H02N),
 C02O(H02T), C02P(H02P), C02Q(H02Q), C02R(H02R), C02T(H02U), C02U(H02V),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031),
 C034(H034), C036(H036), C038(H038), C039(H039), C03A(H03D), C03B(H03F),
 C03C(H03G), C03D(H03H), C03E(H03E), C03F(H03I), C03G(H03J), C03I(H03K),
 C03L(H03L), C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03S(H03S), C03T(H03T), C03V(H03V), C03W(H03W), C03Z(H03Z),
 C040(H040), C042(H042), C043(H043), C044(H044), C046(H046), C047(H047),
 C049(H049), C04B(H04B), C04D(H04D), C04E(H04F), C04F(H04G), C04H(H04H), C8(H8),
  C10(H10), C4(H4), C9(H9), C1(H1), C0AA(H0AA), C2BA(H2BA), C0BA(H0BA), C5(H5),
 C3BA(H3BA)
4.c Idealised Me refined as rotating group:
 C02H(H02H,H02I,H02K), C037(H03A,H03B,H03C), C04C(H04A,H04C,H04E), C1AA(H1AA,
 H1AB,H1AC), C3AA(H3AA,H3AB,H3AC), C2(H2A,H2B,H2C), C4AA(H4AA,H4AB,H4AC)
;
_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
Ag01 Ag 0.11831(2) 0.21607(2) 0.63736(2) 0.02529(7) Uani 1 1 d . . . . .
Ag02 Ag 0.52378(2) 0.28947(2) 0.20229(2) 0.02344(7) Uani 1 1 d . . . . .
P003 P 0.59122(6) 0.38173(4) 0.23863(3) 0.01873(17) Uani 1 1 d . . . . .
P004 P 0.45868(6) 0.39117(3) 0.15805(3) 0.01915(17) Uani 1 1 d . . . . .
P005 P 0.06203(6) 0.31373(4) 0.58191(4) 0.02138(17) Uani 1 1 d . . . . .
P006 P 0.20655(6) 0.11195(4) 0.59920(4) 0.02094(17) Uani 1 1 d . . . . .
P007 P 0.06162(6) 0.12414(4) 0.70581(4) 0.02227(18) Uani 1 1 d . . . . .
P008 P 0.43820(6) 0.20157(3) 0.25293(3) 0.02010(17) Uani 1 1 d . . . . .
P009 P 0.19443(6) 0.31177(4) 0.66188(3) 0.01917(17) Uani 1 1 d . . . . .
S00A S 0.46029(8) -0.12896(4) 0.19934(4) 0.0390(2) Uani 1 1 d . . . . .
P00B P 0.59401(6) 0.18461(4) 0.15105(4) 0.02135(18) Uani 1 1 d . . . . .
S00C S 0.53330(8) 0.71308(4) 0.16403(4) 0.0359(2) Uani 1 1 d . . . . .
P00D P -0.21582(7) 0.19724(4) 0.54322(4) 0.0343(2) Uani 1 1 d . . . . .
S00E S 0.15672(7) 0.63927(4) 0.58809(5) 0.0391(2) Uani 1 1 d . . . . .
S00F S 0.16008(11) -0.21338(5) 0.66817(6) 0.0333(5) Uani 0.746(4) 1 d . . P A 1
P00G P 0.14649(9) 0.31176(6) 1.03124(5) 0.0523(3) Uani 1 1 d . . . . .
F00I F -0.31357(17) 0.20124(12) 0.51353(11) 0.0536(6) Uani 1 1 d . . . . .
N00J N 0.5140(2) 0.14657(11) 0.20578(11) 0.0210(6) Uani 1 1 d . . . . .
F00K F -0.22890(17) 0.27260(10) 0.54724(10) 0.0456(5) Uani 1 1 d . . . . .
C00L C -0.0624(2) 0.35824(15) 0.59765(15) 0.0260(7) Uani 1 1 d . . . . .
N00M N 0.53391(19) 0.43158(11) 0.19168(11) 0.0190(5) Uani 1 1 d . . . . .
C00N C 0.1440(2) 0.42483(13) 0.60449(13) 0.0195(6) Uani 1 1 d . . . . .
C00O C 0.5593(3) 0.17304(15) 0.08005(14) 0.0263(7) Uani 1 1 d . . . . .
C00P C 0.5428(2) 0.41208(15) 0.31315(14) 0.0241(7) Uani 1 1 d . . . . .
F00Q F -0.2013(2) 0.12195(11) 0.54001(14) 0.0732(9) Uani 1 1 d . . . . .
C00R C 0.6287(3) 0.58924(14) 0.15476(14) 0.0247(7) Uani 1 1 d . . . . .
H00R H 0.689980 0.605635 0.137254 0.030 Uiso 1 1 calc R U . . .
C00S C 0.1757(2) 0.08485(14) 0.53203(14) 0.0235(7) Uani 1 1 d . . . . .
C00T C 0.3077(2) 0.19298(15) 0.25092(14) 0.0247(7) Uani 1 1 d . . . . .
F00U F 0.2240(2) 0.35013(15) 0.98632(13) 0.0873(10) Uani 1 1 d . . . . .
C00V C 0.4771(3) -0.04848(15) 0.20516(15) 0.0288(8) Uani 1 1 d . . . . .
C00W C 0.4922(3) 0.40593(14) 0.07929(14) 0.0243(7) Uani 1 1 d . . . . .
C00X C 0.5506(3) 0.47334(15) 0.33059(15) 0.0279(7) Uani 1 1 d . . . . .
H00X H 0.585259 0.501518 0.303081 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.6263(3) 0.52385(14) 0.16086(14) 0.0251(7) Uani 1 1 d . . . . .
H00Y H 0.685798 0.495845 0.146832 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.0994(2) 0.31694(15) 0.50158(14) 0.0238(7) Uani 1 1 d . . . . .
C010 C 0.4746(3) 0.2082(2) 0.06684(17) 0.0493(11) Uani 1 1 d . . . . .
H010 H 0.434558 0.236583 0.095597 0.059 Uiso 1 1 calc R U . . .
C011 C 0.0906(3) 0.2687(2) 0.41027(17) 0.0458(10) Uani 1 1 d . . . . .
H011 H 0.066122 0.237633 0.390026 0.055 Uiso 1 1 calc R U . . .
F012 F -0.28736(18) 0.19278(12) 0.60724(10) 0.0569(7) Uani 1 1 d . . . . .
F013 F 0.07103(19) 0.27360(13) 1.07710(12) 0.0688(8) Uani 1 1 d . . . . .
C014 C 0.1500(2) 0.34696(14) 0.73436(14) 0.0237(7) Uani 1 1 d . . . . .
F015 F -0.11833(17) 0.19526(12) 0.57302(10) 0.0525(6) Uani 1 1 d . . . . .
C016 C 0.3786(3) 0.30547(15) 0.58364(14) 0.0266(7) Uani 1 1 d . . . . .
H016 H 0.340841 0.294498 0.555769 0.032 Uiso 1 1 calc R U . . .
N017 N 0.1422(2) 0.07205(11) 0.65798(11) 0.0218(6) Uani 1 1 d . . . . .
N018 N 0.13911(19) 0.35740(11) 0.61137(11) 0.0205(6) Uani 1 1 d . . . . .
C019 C 0.3284(2) 0.32106(13) 0.64162(13) 0.0188(6) Uani 1 1 d . . . . .
C01A C 0.4898(3) 0.33626(18) 0.66420(16) 0.0365(9) Uani 1 1 d . . . . .
H01A H 0.528027 0.347054 0.691921 0.044 Uiso 1 1 calc R U . . .
C01B C -0.0527(2) 0.08535(14) 0.72428(14) 0.0244(7) Uani 1 1 d . . . . .
C01C C 0.5423(3) 0.63003(14) 0.17407(14) 0.0233(7) Uani 1 1 d . . . . .
C01D C 0.0816(3) 0.15155(17) 0.87775(16) 0.0403(9) Uani 1 1 d . . . . .
H01D H 0.036659 0.165562 0.913285 0.048 Uiso 1 1 calc R U . . .
C01E C 0.3297(2) 0.42944(15) 0.18070(14) 0.0242(7) Uani 1 1 d . . . . .
C01F C 0.8797(3) 0.37155(17) 0.14806(16) 0.0356(9) Uani 1 1 d . . . . .
H01F H 0.913646 0.358938 0.109305 0.043 Uiso 1 1 calc R U . . .
C01G C 0.7249(2) 0.39200(14) 0.22079(14) 0.0219(7) Uani 1 1 d . . . . .
C01H C 0.0666(3) 0.53312(15) 0.61726(15) 0.0280(7) Uani 1 1 d . . . . .
H01H H 0.007567 0.562147 0.629390 0.034 Uiso 1 1 calc R U . . .
C01I C 0.4552(2) 0.18258(13) 0.32805(13) 0.0206(7) Uani 1 1 d . . . . .
C01J C 0.5385(3) 0.32102(16) 0.60663(17) 0.0344(8) Uani 1 1 d . . . . .
H01J H 0.609687 0.321022 0.594926 0.041 Uiso 1 1 calc R U . . .
C01K C -0.1227(3) 0.09873(17) 0.68762(15) 0.0324(8) Uani 1 1 d . . . . .
H01K H -0.112905 0.130552 0.657628 0.039 Uiso 1 1 calc R U . . .
C01L C 0.1844(3) 0.13937(19) 0.87625(17) 0.0443(10) Uani 1 1 d . . . . .
H01L H 0.210054 0.144707 0.910982 0.053 Uiso 1 1 calc R U . . .
C01M C 0.7802(3) 0.40927(15) 0.26102(15) 0.0276(7) Uani 1 1 d . . . . .
H01M H 0.746449 0.422383 0.299677 0.033 Uiso 1 1 calc R U . . .
C01N C 0.3858(3) 0.33590(15) 0.68174(14) 0.0273(7) Uani 1 1 d . . . . .
H01N H 0.353686 0.345877 0.721460 0.033 Uiso 1 1 calc R U . . .
C01O C 0.4616(3) 0.05617(15) 0.16109(15) 0.0290(8) Uani 1 1 d . . . . .
H01O H 0.442838 0.083415 0.130495 0.035 Uiso 1 1 calc R U . . .
C01P C 0.2426(2) 0.51285(15) 0.57407(14) 0.0257(7) Uani 1 1 d . . . . .
H01P H 0.305978 0.527333 0.557710 0.031 Uiso 1 1 calc R U . . .
C01Q C 0.5372(2) 0.49949(13) 0.18741(13) 0.0188(6) Uani 1 1 d . . . . .
C01R C 0.0598(2) 0.46872(15) 0.62433(15) 0.0259(7) Uani 1 1 d . . . . .
H01R H -0.002689 0.454314 0.642809 0.031 Uiso 1 1 calc R U . . .
C01S C 0.0441(3) 0.14315(16) 0.82680(15) 0.0342(8) Uani 1 1 d . . . . .
H01S H -0.026584 0.151226 0.827783 0.041 Uiso 1 1 calc R U . . .
C01T C 0.4517(2) 0.54063(14) 0.20981(14) 0.0234(7) Uani 1 1 d . . . . .
H01T H 0.391727 0.524439 0.230052 0.028 Uiso 1 1 calc R U . . .
F01U F 0.2340(2) 0.29082(16) 1.06790(16) 0.0915(10) Uani 1 1 d . . . . .
F01V F 0.0602(3) 0.33580(18) 0.99776(18) 0.1141(14) Uani 1 1 d . . . . .
C01W C 0.4950(3) 0.17921(17) 0.44234(16) 0.0370(9) Uani 1 1 d . . . . .
H01W H 0.508423 0.178172 0.481320 0.044 Uiso 1 1 calc R U . . .
C01X C 0.4993(2) 0.08083(14) 0.20606(13) 0.0219(7) Uani 1 1 d . . . . .
C01Y C 0.3404(2) 0.08599(15) 0.59413(13) 0.0234(7) Uani 1 1 d . . . . .
C01Z C -0.1934(3) 0.4370(2) 0.57617(19) 0.0481(11) Uani 1 1 d . . . . .
H01Z H -0.219412 0.466004 0.549016 0.058 Uiso 1 1 calc R U . . .
O020 O -0.1755(2) -0.03447(14) 0.93413(13) 0.0545(8) Uani 1 1 d . . . . .
C021 C 0.2587(3) 0.23842(18) 0.21793(16) 0.0361(9) Uani 1 1 d . . . . .
H021 H 0.294529 0.270793 0.197180 0.043 Uiso 1 1 calc R U . . .
C022 C 0.4541(3) 0.60565(14) 0.20253(14) 0.0252(7) Uani 1 1 d . . . . .
H022 H 0.395054 0.633774 0.217099 0.030 Uiso 1 1 calc R U . . .
C023 C -0.1007(3) 0.40089(18) 0.55821(16) 0.0366(9) Uani 1 1 d . . . . .
H023 H -0.063355 0.405293 0.518966 0.044 Uiso 1 1 calc R U . . .
C024 C 0.5058(3) 0.11895(18) 0.59008(16) 0.0360(9) Uani 1 1 d . . . . .
H024 H 0.547333 0.151692 0.590716 0.043 Uiso 1 1 calc R U . . .
C025 C 0.7764(3) 0.37261(15) 0.16402(15) 0.0291(8) Uani 1 1 d . . . . .
H025 H 0.739476 0.360083 0.136338 0.035 Uiso 1 1 calc R U . . .
C026 C 0.1488(2) 0.00342(14) 0.66447(15) 0.0251(7) Uani 1 1 d . . . . .
C027 C 0.4820(3) 0.30579(15) 0.56637(16) 0.0304(8) Uani 1 1 d . . . . .
H027 H 0.514552 0.295536 0.526779 0.036 Uiso 1 1 calc R U . . .
F028 F 0.1161(2) 0.37315(14) 1.07113(14) 0.0876(10) Uani 1 1 d . . . . .
C029 C 0.5540(3) 0.16916(15) 0.33768(14) 0.0269(7) Uani 1 1 d . . . . .
H029 H 0.608652 0.161261 0.304847 0.032 Uiso 1 1 calc R U . . .
C02A C 0.5079(3) 0.49311(18) 0.38777(16) 0.0375(9) Uani 1 1 d . . . . .
H02A H 0.513563 0.534701 0.399456 0.045 Uiso 1 1 calc R U . . .
C02B C 0.1234(3) 0.42948(18) 0.80637(16) 0.0392(9) Uani 1 1 d . . . . .
H02B H 0.130432 0.471359 0.816584 0.047 Uiso 1 1 calc R U . . .
C02C C 0.0658(3) 0.27097(18) 0.47165(16) 0.0369(9) Uani 1 1 d . . . . .
H02C H 0.025751 0.240986 0.493269 0.044 Uiso 1 1 calc R U . . .
C02D C 0.8846(3) 0.40740(17) 0.24482(17) 0.0363(9) Uani 1 1 d . . . . .
H02D H 0.922066 0.418936 0.272632 0.044 Uiso 1 1 calc R U . . .
C02E C 0.2542(3) 0.14598(17) 0.28137(16) 0.0347(8) Uani 1 1 d . . . . .
H02E H 0.286699 0.114599 0.303855 0.042 Uiso 1 1 calc R U . . .
C02F C 0.1355(3) 0.4896(2) 0.22505(19) 0.0485(10) Uani 1 1 d . . . . .
H02F H 0.069395 0.509961 0.239949 0.058 Uiso 1 1 calc R U . . .
C02G C 0.2353(2) 0.44804(14) 0.57916(14) 0.0234(7) Uani 1 1 d . . . . .
H02G H 0.293463 0.418988 0.565133 0.028 Uiso 1 1 calc R U . . .
C02H C 0.4784(4) -0.16238(17) 0.26992(17) 0.0566(13) Uani 1 1 d . . . . .
H02H H 0.465192 -0.206794 0.272279 0.085 Uiso 1 1 calc R U . . .
H02I H 0.431626 -0.138563 0.301831 0.085 Uiso 1 1 calc R U . . .
H02K H 0.548240 -0.159975 0.274071 0.085 Uiso 1 1 calc R U . . .
C02I C 0.2786(3) 0.41488(18) 0.23669(16) 0.0393(9) Uani 1 1 d . . . . .
H02O H 0.309320 0.383872 0.260326 0.047 Uiso 1 1 calc R U . . .
C02J C 0.0740(3) 0.09044(17) 0.52866(16) 0.0334(8) Uani 1 1 d . . . . .
H02J H 0.024253 0.105187 0.562076 0.040 Uiso 1 1 calc R U . . .
C02K C 0.9346(3) 0.38890(17) 0.18855(17) 0.0367(9) Uani 1 1 d . . . . .
H02S H 1.006029 0.388045 0.177599 0.044 Uiso 1 1 calc R U . . .
C02L C 0.1204(5) -0.0325(3) 0.6192(3) 0.0332(14) Uani 0.746(4) 1 d . . P A 1
H02L H 0.097760 -0.010726 0.586636 0.040 Uiso 0.746(4) 1 calc R U P A 1
C02M C 0.2476(3) 0.06518(17) 0.48237(15) 0.0338(8) Uani 1 1 d . . . . .
H02M H 0.317576 0.061834 0.483542 0.041 Uiso 1 1 calc R U . . .
C02N C 0.3844(3) 0.02317(16) 0.58704(15) 0.0299(8) Uani 1 1 d . . . . .
H02N H 0.343372 -0.009713 0.586025 0.036 Uiso 1 1 calc R U . . .
C02O C 0.5239(3) 0.04030(14) 0.25119(14) 0.0273(7) Uani 1 1 d . . . . .
H02T H 0.549022 0.056519 0.282540 0.033 Uiso 1 1 calc R U . . .
C02P C 0.1505(3) 0.31099(19) 0.37836(16) 0.0412(10) Uani 1 1 d . . . . .
H02P H 0.167871 0.308916 0.336333 0.049 Uiso 1 1 calc R U . . .
C02Q C 0.1610(3) 0.40834(15) 0.74908(14) 0.0278(7) Uani 1 1 d . . . . .
H02Q H 0.194255 0.435588 0.719933 0.033 Uiso 1 1 calc R U . . .
C02R C 0.4021(3) 0.13323(16) 0.59668(14) 0.0282(8) Uani 1 1 d . . . . .
H02R H 0.372473 0.175878 0.603053 0.034 Uiso 1 1 calc R U . . .
C02S C -0.1606(4) -0.0001(2) 0.9825(2) 0.0653(14) Uani 1 1 d . . . . .
H02 H -0.111514 -0.025419 1.003105 0.078 Uiso 1 1 calc R U . . .
H H -0.225367 0.008856 1.011124 0.078 Uiso 1 1 calc R U . . .
C02T C 0.5496(4) 0.4108(2) -0.04329(17) 0.0558(12) Uani 1 1 d . . . . .
H02U H 0.569017 0.413012 -0.085263 0.067 Uiso 1 1 calc R U . . .
C02U C 0.6158(4) 0.1322(2) 0.03741(19) 0.0659(15) Uani 1 1 d . . . . .
H02V H 0.674116 0.106634 0.045333 0.079 Uiso 1 1 calc R U . . .
C02V C 0.1582(3) 0.55661(15) 0.59269(15) 0.0260(7) Uani 1 1 d . . . . .
C02W C 0.1817(3) 0.4456(2) 0.25892(19) 0.0527(11) Uani 1 1 d . . . . .
H02W H 0.147700 0.435759 0.297840 0.063 Uiso 1 1 calc R U . . .
C02X C 0.3767(3) 0.19462(16) 0.37673(15) 0.0298(8) Uani 1 1 d . . . . .
H02X H 0.309023 0.204139 0.371111 0.036 Uiso 1 1 calc R U . . .
C02Y C -0.2059(3) 0.06618(19) 0.69452(19) 0.0435(10) Uani 1 1 d . . . . .
H02Y H -0.252673 0.074966 0.668849 0.052 Uiso 1 1 calc R U . . .
C02Z C 0.1167(3) 0.05406(18) 0.42868(17) 0.0403(9) Uani 1 1 d . . . . .
H02Z H 0.096754 0.042360 0.393725 0.048 Uiso 1 1 calc R U . . .
C030 C 0.4511(3) -0.00744(16) 0.16042(15) 0.0334(8) Uani 1 1 d . . . . .
H030 H 0.425906 -0.023618 0.129094 0.040 Uiso 1 1 calc R U . . .
C031 C 0.1867(3) 0.5039(2) 0.1689(2) 0.0578(12) Uani 1 1 d . . . . .
H031 H 0.155501 0.534546 0.145085 0.069 Uiso 1 1 calc R U . . .
F032 F 0.1807(3) 0.25028(15) 0.99255(15) 0.1001(12) Uani 1 1 d . . . . .
C033 C 0.7202(3) 0.14130(15) 0.14180(14) 0.0252(7) Uani 1 1 d . . . . .
C034 C 0.0757(4) 0.3896(2) 0.84858(18) 0.0528(12) Uani 1 1 d . . . . .
H034 H 0.050512 0.404120 0.887900 0.063 Uiso 1 1 calc R U . . .
C036 C 0.1586(3) 0.2367(2) 0.2152(2) 0.0554(12) Uani 1 1 d . . . . .
H036 H 0.125800 0.267404 0.192324 0.067 Uiso 1 1 calc R U . . .
C037 C 0.2870(3) 0.64948(17) 0.56063(18) 0.0412(9) Uani 1 1 d . . . . .
H03A H 0.309245 0.630974 0.521118 0.062 Uiso 1 1 calc R U . . .
H03B H 0.328324 0.628268 0.587565 0.062 Uiso 1 1 calc R U . . .
H03C H 0.294764 0.694794 0.558194 0.062 Uiso 1 1 calc R U . . .
C038 C 0.4572(3) 0.4522(2) 0.42780(17) 0.0450(10) Uani 1 1 d . . . . .
H038 H 0.428100 0.465853 0.466998 0.054 Uiso 1 1 calc R U . . .
C039 C 0.4583(4) 0.3898(2) -0.01720(17) 0.0546(12) Uani 1 1 d . . . . .
H039 H 0.415268 0.377172 -0.041359 0.066 Uiso 1 1 calc R U . . .
C03A C 0.7428(3) 0.07530(16) 0.14318(16) 0.0350(8) Uani 1 1 d . . . . .
H03D H 0.689459 0.049229 0.151096 0.042 Uiso 1 1 calc R U . . .
C03B C 0.5122(3) -0.02379(15) 0.25075(15) 0.0305(8) Uani 1 1 d . . . . .
H03F H 0.528419 -0.050821 0.282099 0.037 Uiso 1 1 calc R U . . .
C03C C 0.8422(3) 0.04787(17) 0.13310(17) 0.0387(9) Uani 1 1 d . . . . .
H03G H 0.856645 0.003053 0.134805 0.046 Uiso 1 1 calc R U . . .
C03D C 0.2828(3) 0.4742(2) 0.14685(18) 0.0456(10) Uani 1 1 d . . . . .
H03H H 0.316949 0.484679 0.108142 0.055 Uiso 1 1 calc R U . . .
C03E C 0.0437(3) 0.07504(19) 0.47788(17) 0.0421(9) Uani 1 1 d . . . . .
H03E H -0.026216 0.078685 0.476420 0.050 Uiso 1 1 calc R U . . .
C03F C 0.5731(3) 0.16726(17) 0.39451(16) 0.0359(9) Uani 1 1 d . . . . .
H03I H 0.640518 0.157645 0.400500 0.043 Uiso 1 1 calc R U . . .
C03G C 0.5841(3) 0.42601(16) 0.05299(15) 0.0320(8) Uani 1 1 d . . . . .
H03J H 0.627823 0.438088 0.076935 0.038 Uiso 1 1 calc R U . . .
C03H C 0.1096(3) 0.12302(15) 0.77458(14) 0.0257(7) Uani 1 1 d . . . . .
C03I C 0.6124(3) 0.42853(19) -0.00814(16) 0.0447(10) Uani 1 1 d . . . . .
H03K H 0.675432 0.442550 -0.026038 0.054 Uiso 1 1 calc R U . . .
C03L C 0.1532(3) 0.1452(2) 0.27873(19) 0.0524(11) Uani 1 1 d . . . . .
H03L H 0.116300 0.113376 0.299738 0.063 Uiso 1 1 calc R U . . .
C03M C 0.8004(3) 0.17771(17) 0.12982(17) 0.0350(8) Uani 1 1 d . . . . .
H03M H 0.786667 0.222614 0.129291 0.042 Uiso 1 1 calc R U . . .
C03N C 0.4293(3) 0.38696(18) 0.04387(16) 0.0401(9) Uani 1 1 d . . . . .
H03N H 0.366772 0.372178 0.061649 0.048 Uiso 1 1 calc R U . . .
C03O C 0.8994(3) 0.14995(19) 0.11867(19) 0.0448(10) Uani 1 1 d . . . . .
H03O H 0.953104 0.175689 0.109666 0.054 Uiso 1 1 calc R U . . .
C03P C 0.5481(3) 0.05733(19) 0.58264(16) 0.0378(9) Uani 1 1 d . . . . .
H03P H 0.619329 0.047350 0.578191 0.045 Uiso 1 1 calc R U . . .
C03Q C -0.2104(3) 0.3888(2) 0.6718(2) 0.0605(13) Uani 1 1 d . . . . .
H03Q H -0.247439 0.385167 0.711228 0.073 Uiso 1 1 calc R U . . .
C03R C 0.9206(3) 0.08492(19) 0.12057(17) 0.0404(9) Uani 1 1 d . . . . .
H03R H 0.988837 0.065732 0.113313 0.048 Uiso 1 1 calc R U . . .
C03S C 0.1780(5) -0.0309(3) 0.7096(3) 0.0314(14) Uani 0.746(4) 1 d . . P A 1
H03S H 0.197257 -0.009248 0.740169 0.038 Uiso 0.746(4) 1 calc R U P A 1
C03T C 0.2131(3) 0.11210(18) 0.77386(16) 0.0358(8) Uani 1 1 d . . . . .
H03T H 0.259049 0.099432 0.738257 0.043 Uiso 1 1 calc R U . . .
C03V C 0.4462(4) 0.2036(2) 0.01335(18) 0.0623(14) Uani 1 1 d . . . . .
H03V H 0.386002 0.227522 0.006019 0.075 Uiso 1 1 calc R U . . .
C03W C -0.2479(3) 0.4313(2) 0.6327(2) 0.0549(12) Uani 1 1 d . . . . .
H03W H -0.311115 0.456468 0.644876 0.066 Uiso 1 1 calc R U . . .
C03Z C -0.1196(3) 0.3517(2) 0.65427(18) 0.0457(10) Uani 1 1 d . . . . .
H03Z H -0.095876 0.321282 0.681087 0.055 Uiso 1 1 calc R U . . .
C040 C -0.2213(3) 0.0210(2) 0.7385(2) 0.0493(11) Uani 1 1 d . . . . .
H040 H -0.278423 -0.001756 0.742812 0.059 Uiso 1 1 calc R U . . .
C041 C 0.1568(4) -0.1303(2) 0.6695(3) 0.0240(11) Uani 0.746(4) 1 d . . P A 1
C042 C 0.5044(4) 0.1648(3) -0.02914(19) 0.0666(15) Uani 1 1 d . . . . .
H042 H 0.486951 0.163057 -0.066923 0.080 Uiso 1 1 calc R U . . .
C043 C 0.2492(3) 0.1197(2) 0.82518(18) 0.0462(10) Uani 1 1 d . . . . .
H043 H 0.319674 0.111205 0.824696 0.055 Uiso 1 1 calc R U . . .
C044 C 0.1849(3) 0.3560(2) 0.40766(17) 0.0495(11) Uani 1 1 d . . . . .
H044 H 0.226625 0.385031 0.385833 0.059 Uiso 1 1 calc R U . . .
C046 C -0.0690(3) 0.03976(17) 0.76857(16) 0.0358(9) Uani 1 1 d . . . . .
H046 H -0.021362 0.029997 0.793581 0.043 Uiso 1 1 calc R U . . .
C047 C 0.1813(5) -0.0967(3) 0.7136(2) 0.0313(12) Uani 0.746(4) 1 d . . P A 1
H047 H 0.200513 -0.118553 0.747079 0.038 Uiso 0.746(4) 1 calc R U P A 1
C049 C 0.2173(3) 0.05033(19) 0.43076(16) 0.0419(10) Uani 1 1 d . . . . .
H049 H 0.266855 0.037469 0.396656 0.050 Uiso 1 1 calc R U . . .
C04B C 0.4879(3) 0.00893(18) 0.58151(17) 0.0387(9) Uani 1 1 d . . . . .
H04B H 0.517935 -0.033815 0.576930 0.046 Uiso 1 1 calc R U . . .
C04C C 0.6622(3) 0.72861(18) 0.1404(2) 0.0536(12) Uani 1 1 d . . . . .
H04A H 0.690090 0.709652 0.101499 0.080 Uiso 1 1 calc R U . . .
H04C H 0.702041 0.710171 0.169210 0.080 Uiso 1 1 calc R U . . .
H04E H 0.664951 0.774495 0.137546 0.080 Uiso 1 1 calc R U . . .
C04D C -0.1545(3) 0.00824(19) 0.7767(2) 0.0497(11) Uani 1 1 d . . . . .
H04D H -0.166926 -0.021787 0.808107 0.060 Uiso 1 1 calc R U . . .
C04E C 0.1063(3) 0.1901(3) 0.2459(2) 0.0609(13) Uani 1 1 d . . . . .
H04F H 0.037204 0.189182 0.244299 0.073 Uiso 1 1 calc R U . . .
C04F C 0.3969(3) 0.19277(18) 0.43355(15) 0.0385(9) Uani 1 1 d . . . . .
H04G H 0.342872 0.200874 0.466665 0.046 Uiso 1 1 calc R U . . .
C04H C 0.1257(5) -0.0971(2) 0.6228(3) 0.0357(13) Uani 0.746(4) 1 d . . P A 1
H04H H 0.107458 -0.119471 0.592367 0.043 Uiso 0.746(4) 1 calc R U P A 1
C8 C 0.1013(3) 0.30805(18) 0.77759(16) 0.0431(10) Uani 1 1 d . . . . .
H8 H 0.093527 0.266133 0.767900 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5879(4) 0.1283(3) -0.0172(2) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.627312 0.100091 -0.046309 0.106 Uiso 1 1 calc R U . . .
F1 F -0.14444(17) 0.20213(11) 0.47918(9) 0.0465(6) Uani 1 1 d . . . . .
C4 C 0.4914(3) 0.37141(18) 0.35407(15) 0.0338(8) Uani 1 1 d . . . . .
H4 H 0.485663 0.329683 0.342781 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4485(3) 0.3916(2) 0.41127(17) 0.0465(10) Uani 1 1 d . . . . .
H9 H 0.413181 0.363887 0.438961 0.056 Uiso 1 1 calc R U . . .
C1 C 0.1591(3) 0.35961(19) 0.46916(16) 0.0445(10) Uani 1 1 d . . . . .
H1 H 0.182551 0.391430 0.489036 0.053 Uiso 1 1 calc R U . . .
C0AA C 0.0641(4) 0.3295(2) 0.83460(19) 0.0648(14) Uani 1 1 d . . . . .
H0AA H 0.030629 0.302493 0.863928 0.078 Uiso 1 1 calc R U . . .
C1AA C -0.1209(4) 0.0612(2) 0.9597(2) 0.0751(16) Uani 1 1 d . . . . .
H1AA H -0.168295 0.085147 0.937738 0.113 Uiso 1 1 calc R U . . .
H1AB H -0.054744 0.052012 0.933289 0.113 Uiso 1 1 calc R U . . .
H1AC H -0.113919 0.086288 0.993153 0.113 Uiso 1 1 calc R U . . .
C3 C -0.2095(5) -0.0940(2) 0.9511(2) 0.0727(15) Uani 1 1 d . . . . .
H3A H -0.277523 -0.087730 0.976967 0.087 Uiso 1 1 calc R U . . .
H3B H -0.162743 -0.118606 0.973677 0.087 Uiso 1 1 calc R U . . .
C3AA C -0.2139(5) -0.1289(3) 0.8982(2) 0.0773(16) Uani 1 1 d . . . . .
H3AA H -0.146346 -0.135217 0.872769 0.116 Uiso 1 1 calc R U . . .
H3AB H -0.261080 -0.104726 0.876275 0.116 Uiso 1 1 calc R U . . .
H3AC H -0.237117 -0.170223 0.910066 0.116 Uiso 1 1 calc R U . . .
S4AA S 0.1792(3) -0.20282(19) 0.71718(18) 0.0358(15) Uani 0.254(4) 1 d D . P A
2
C2 C 0.1826(5) -0.2384(3) 0.7402(3) 0.0415(19) Uani 0.719(12) 1 d . . P A 1
H2A H 0.251150 -0.231040 0.743238 0.062 Uiso 0.719(12) 1 calc R U P A 1
H2B H 0.175602 -0.283711 0.745896 0.062 Uiso 0.719(12) 1 calc R U P A 1
H2C H 0.133227 -0.214239 0.770718 0.062 Uiso 0.719(12) 1 calc R U P A 1
C2BA C 0.1158(14) -0.0969(9) 0.6517(8) 0.031(4) Uiso 0.254(4) 1 d . . P A 2
H2BA H 0.089319 -0.123869 0.628251 0.038 Uiso 0.254(4) 1 calc R U P A 2
C1BA C 0.1630(13) -0.1210(9) 0.6945(8) 0.018(4) Uiso 0.254(4) 1 d . . P A 2
C0BA C 0.2124(12) -0.0835(7) 0.7256(7) 0.021(4) Uiso 0.254(4) 1 d . . P A 2
H0BA H 0.249957 -0.101726 0.753894 0.025 Uiso 0.254(4) 1 calc R U P A 2
C5 C 0.2043(11) -0.0175(7) 0.7133(7) 0.012(4) Uiso 0.254(4) 1 d . . P A 2
H5 H 0.231786 0.011319 0.734431 0.014 Uiso 0.254(4) 1 calc R U P A 2
C3BA C 0.1057(16) -0.0296(10) 0.6417(8) 0.029(5) Uiso 0.254(4) 1 d . . P A 2
H3BA H 0.062946 -0.011582 0.615912 0.035 Uiso 0.254(4) 1 calc R U P A 2
C4AA C 0.1343(17) -0.2385(12) 0.6601(9) 0.071(8) Uiso 0.259(14) 1 d D . P A 2
H4AA H 0.173923 -0.227617 0.621313 0.106 Uiso 0.259(14) 1 calc R U P A 2
H4AB H 0.062810 -0.222794 0.661885 0.106 Uiso 0.259(14) 1 calc R U P A 2
H4AC H 0.141440 -0.284631 0.665596 0.106 Uiso 0.259(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 P005 2.5168(9) . ?
Ag01 P006 2.4857(8) . ?
Ag01 P007 2.5585(9) . ?
Ag01 P009 2.5223(8) . ?
Ag02 P003 2.5014(8) . ?
Ag02 P004 2.4954(8) . ?
Ag02 P008 2.4546(8) . ?
Ag02 P00B 2.5477(9) . ?
P003 N00M 1.718(2) . ?
P003 C00P 1.821(3) . ?
P003 C01G 1.817(3) . ?
P004 N00M 1.722(3) . ?
P004 C00W 1.804(3) . ?
P004 C01E 1.821(3) . ?
P005 C00L 1.808(3) . ?
P005 C00Z 1.818(3) . ?
P005 N018 1.729(3) . ?
P006 C00S 1.813(3) . ?
P006 N017 1.713(3) . ?
P006 C01Y 1.815(3) . ?
P007 N017 1.716(3) . ?
P007 C01B 1.815(3) . ?
P007 C03H 1.828(3) . ?
P008 N00J 1.719(3) . ?
P008 C00T 1.814(3) . ?
P008 C01I 1.815(3) . ?
P009 C014 1.812(3) . ?
P009 N018 1.717(2) . ?
P009 C019 1.819(3) . ?
S00A C00V 1.767(3) . ?
S00A C02H 1.800(4) . ?
P00B N00J 1.735(3) . ?
P00B C00O 1.823(3) . ?
P00B C033 1.820(3) . ?
S00C C01C 1.765(3) . ?
S00C C04C 1.793(4) . ?
P00D F00I 1.604(2) . ?
P00D F00K 1.594(2) . ?
P00D F00Q 1.591(2) . ?
P00D F012 1.600(2) . ?
P00D F015 1.605(2) . ?
P00D F1 1.600(2) . ?
S00E C02V 1.755(3) . ?
S00E C037 1.792(4) . ?
S00F C041 1.764(5) . ?
S00F C2 1.796(6) . ?
P00G F00U 1.597(3) . ?
P00G F013 1.590(3) . ?
P00G F01U 1.603(3) . ?
P00G F01V 1.555(3) . ?
P00G F028 1.588(3) . ?
P00G F032 1.578(3) . ?
N00J C01X 1.435(4) . ?
C00L C023 1.390(5) . ?
C00L C03Z 1.388(5) . ?
N00M C01Q 1.449(3) . ?
C00N N018 1.445(4) . ?
C00N C01R 1.396(4) . ?
C00N C02G 1.399(4) . ?
C00O C010 1.374(5) . ?
C00O C02U 1.379(5) . ?
C00P C00X 1.399(4) . ?
C00P C4 1.394(5) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.396(4) . ?
C00R C01C 1.377(5) . ?
C00S C02J 1.390(5) . ?
C00S C02M 1.386(5) . ?
C00T C021 1.395(5) . ?
C00T C02E 1.392(5) . ?
C00V C030 1.397(5) . ?
C00V C03B 1.382(5) . ?
C00W C03G 1.383(5) . ?
C00W C03N 1.396(5) . ?
C00X H00X 0.9500 . ?
C00X C02A 1.385(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01Q 1.393(4) . ?
C00Z C02C 1.387(5) . ?
C00Z C1 1.387(5) . ?
C010 H010 0.9500 . ?
C010 C03V 1.373(5) . ?
C011 H011 0.9500 . ?
C011 C02C 1.386(5) . ?
C011 C02P 1.379(6) . ?
C014 C02Q 1.393(4) . ?
C014 C8 1.385(5) . ?
C016 H016 0.9500 . ?
C016 C019 1.403(4) . ?
C016 C027 1.381(5) . ?
N017 C026 1.455(4) . ?
C019 C01N 1.390(4) . ?
C01A H01A 0.9500 . ?
C01A C01J 1.387(5) . ?
C01A C01N 1.390(5) . ?
C01B C01K 1.391(5) . ?
C01B C046 1.384(5) . ?
C01C C022 1.393(5) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.383(6) . ?
C01D C01S 1.395(5) . ?
C01E C02I 1.379(5) . ?
C01E C03D 1.384(5) . ?
C01F H01F 0.9500 . ?
C01F C025 1.374(5) . ?
C01F C02K 1.391(5) . ?
C01G C01M 1.389(4) . ?
C01G C025 1.403(4) . ?
C01H H01H 0.9500 . ?
C01H C01R 1.385(4) . ?
C01H C02V 1.402(5) . ?
C01I C029 1.398(5) . ?
C01I C02X 1.390(4) . ?
C01J H01J 0.9500 . ?
C01J C027 1.387(5) . ?
C01K H01K 0.9500 . ?
C01K C02Y 1.376(5) . ?
C01L H01L 0.9500 . ?
C01L C043 1.364(6) . ?
C01M H01M 0.9500 . ?
C01M C02D 1.388(5) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01X 1.389(4) . ?
C01O C030 1.378(4) . ?
C01P H01P 0.9500 . ?
C01P C02G 1.392(4) . ?
C01P C02V 1.391(5) . ?
C01Q C01T 1.386(4) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C03H 1.390(5) . ?
C01T H01T 0.9500 . ?
C01T C022 1.390(4) . ?
C01W H01W 0.9500 . ?
C01W C03F 1.373(5) . ?
C01W C04F 1.382(5) . ?
C01X C02O 1.392(4) . ?
C01Y C02N 1.396(4) . ?
C01Y C02R 1.395(4) . ?
C01Z H01Z 0.9500 . ?
C01Z C023 1.387(5) . ?
C01Z C03W 1.371(6) . ?
O020 C02S 1.415(5) . ?
O020 C3 1.414(5) . ?
C021 H021 0.9500 . ?
C021 C036 1.378(5) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02R 1.382(5) . ?
C024 C03P 1.367(5) . ?
C025 H025 0.9500 . ?
C026 C02L 1.453(7) . ?
C026 C03S 1.344(6) . ?
C026 C5 1.501(16) . ?
C026 C3BA 1.17(2) . ?
C027 H027 0.9500 . ?
C029 H029 0.9500 . ?
C029 C03F 1.382(5) . ?
C02A H02A 0.9500 . ?
C02A C038 1.383(6) . ?
C02B H02B 0.9500 . ?
C02B C02Q 1.385(5) . ?
C02B C034 1.380(6) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02K 1.383(5) . ?
C02E H02E 0.9500 . ?
C02E C03L 1.388(5) . ?
C02F H02F 0.9500 . ?
C02F C02W 1.371(6) . ?
C02F C031 1.381(6) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9800 . ?
C02H H02I 0.9800 . ?
C02H H02K 0.9800 . ?
C02I H02O 0.9500 . ?
C02I C02W 1.401(5) . ?
C02J H02J 0.9500 . ?
C02J C03E 1.378(5) . ?
C02K H02S 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C04H 1.366(7) . ?
C02M H02M 0.9500 . ?
C02M C049 1.392(5) . ?
C02N H02N 0.9500 . ?
C02N C04B 1.381(5) . ?
C02O H02T 0.9500 . ?
C02O C03B 1.392(4) . ?
C02P H02P 0.9500 . ?
C02P C044 1.368(6) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S H02 0.9900 . ?
C02S H 0.9900 . ?
C02S C1AA 1.507(6) . ?
C02T H02U 0.9500 . ?
C02T C039 1.384(6) . ?
C02T C03I 1.380(6) . ?
C02U H02V 0.9500 . ?
C02U C10 1.393(6) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C04F 1.388(5) . ?
C02Y H02Y 0.9500 . ?
C02Y C040 1.373(6) . ?
C02Z H02Z 0.9500 . ?
C02Z C03E 1.394(5) . ?
C02Z C049 1.369(5) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C03D 1.384(6) . ?
C033 C03A 1.400(4) . ?
C033 C03M 1.389(5) . ?
C034 H034 0.9500 . ?
C034 C0AA 1.364(6) . ?
C036 H036 0.9500 . ?
C036 C04E 1.378(6) . ?
C037 H03A 0.9800 . ?
C037 H03B 0.9800 . ?
C037 H03C 0.9800 . ?
C038 H038 0.9500 . ?
C038 C9 1.381(6) . ?
C039 H039 0.9500 . ?
C039 C03N 1.383(5) . ?
C03A H03D 0.9500 . ?
C03A C03C 1.381(5) . ?
C03B H03F 0.9500 . ?
C03C H03G 0.9500 . ?
C03C C03R 1.380(5) . ?
C03D H03H 0.9500 . ?
C03E H03E 0.9500 . ?
C03F H03I 0.9500 . ?
C03G H03J 0.9500 . ?
C03G C03I 1.383(5) . ?
C03H C03T 1.394(5) . ?
C03I H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C04E 1.371(6) . ?
C03M H03M 0.9500 . ?
C03M C03O 1.379(5) . ?
C03N H03N 0.9500 . ?
C03O H03O 0.9500 . ?
C03O C03R 1.378(5) . ?
C03P H03P 0.9500 . ?
C03P C04B 1.395(5) . ?
C03Q H03Q 0.9500 . ?
C03Q C03W 1.378(6) . ?
C03Q C03Z 1.375(6) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C047 1.395(8) . ?
C03T H03T 0.9500 . ?
C03T C043 1.389(5) . ?
C03V H03V 0.9500 . ?
C03V C042 1.361(6) . ?
C03W H03W 0.9500 . ?
C03Z H03Z 0.9500 . ?
C040 H040 0.9500 . ?
C040 C04D 1.383(6) . ?
C041 C047 1.378(7) . ?
C041 C04H 1.374(8) . ?
C042 H042 0.9500 . ?
C042 C10 1.362(7) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C044 C1 1.391(5) . ?
C046 H046 0.9500 . ?
C046 C04D 1.387(5) . ?
C047 H047 0.9500 . ?
C049 H049 0.9500 . ?
C04B H04B 0.9500 . ?
C04C H04A 0.9800 . ?
C04C H04C 0.9800 . ?
C04C H04E 0.9800 . ?
C04D H04D 0.9500 . ?
C04E H04F 0.9500 . ?
C04F H04G 0.9500 . ?
C04H H04H 0.9500 . ?
C8 H8 0.9500 . ?
C8 C0AA 1.381(5) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?
C0AA H0AA 0.9500 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C3AA 1.465(7) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
S4AA C1BA 1.797(17) . ?
S4AA C4AA 1.785(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2BA H2BA 0.9500 . ?
C2BA C1BA 1.33(2) . ?
C2BA C3BA 1.43(3) . ?
C1BA C0BA 1.40(2) . ?
C0BA H0BA 0.9500 . ?
C0BA C5 1.42(2) . ?
C5 H5 0.9500 . ?
C3BA H3BA 0.9500 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P005 Ag01 P007 145.79(3) . . ?
P005 Ag01 P009 67.99(3) . . ?
P006 Ag01 P005 129.93(3) . . ?
P006 Ag01 P007 67.90(3) . . ?
P006 Ag01 P009 128.48(3) . . ?
P009 Ag01 P007 128.32(3) . . ?
P003 Ag02 P00B 137.77(3) . . ?
P004 Ag02 P003 68.73(3) . . ?
P004 Ag02 P00B 128.57(3) . . ?
P008 Ag02 P003 133.11(3) . . ?
P008 Ag02 P004 132.15(3) . . ?
P008 Ag02 P00B 68.75(3) . . ?
N00M P003 Ag02 90.21(8) . . ?
N00M P003 C00P 106.54(13) . . ?
N00M P003 C01G 106.37(13) . . ?
C00P P003 Ag02 121.26(11) . . ?
C01G P003 Ag02 122.10(10) . . ?
C01G P003 C00P 106.60(14) . . ?
N00M P004 Ag02 90.32(8) . . ?
N00M P004 C00W 107.50(14) . . ?
N00M P004 C01E 106.60(13) . . ?
C00W P004 Ag02 120.46(11) . . ?
C00W P004 C01E 105.36(15) . . ?
C01E P004 Ag02 123.43(10) . . ?
C00L P005 Ag01 125.44(11) . . ?
C00L P005 C00Z 104.37(15) . . ?
C00Z P005 Ag01 119.41(11) . . ?
N018 P005 Ag01 90.98(9) . . ?
N018 P005 C00L 105.47(14) . . ?
N018 P005 C00Z 108.10(14) . . ?
C00S P006 Ag01 116.44(10) . . ?
C00S P006 C01Y 105.63(15) . . ?
N017 P006 Ag01 92.05(9) . . ?
N017 P006 C00S 107.92(14) . . ?
N017 P006 C01Y 107.11(14) . . ?
C01Y P006 Ag01 125.28(11) . . ?
N017 P007 Ag01 89.51(9) . . ?
N017 P007 C01B 102.98(14) . . ?
N017 P007 C03H 107.73(14) . . ?
C01B P007 Ag01 135.08(11) . . ?
C01B P007 C03H 105.17(15) . . ?
C03H P007 Ag01 111.74(10) . . ?
N00J P008 Ag02 92.37(9) . . ?
N00J P008 C00T 107.62(14) . . ?
N00J P008 C01I 108.71(13) . . ?
C00T P008 Ag02 122.13(11) . . ?
C00T P008 C01I 107.05(15) . . ?
C01I P008 Ag02 116.94(10) . . ?
C014 P009 Ag01 118.83(11) . . ?
C014 P009 C019 106.02(14) . . ?
N018 P009 Ag01 91.06(9) . . ?
N018 P009 C014 108.46(14) . . ?
N018 P009 C019 105.17(13) . . ?
C019 P009 Ag01 124.17(10) . . ?
C00V S00A C02H 103.26(17) . . ?
N00J P00B Ag02 88.89(9) . . ?
N00J P00B C00O 108.32(14) . . ?
N00J P00B C033 108.21(14) . . ?
C00O P00B Ag02 116.47(11) . . ?
C033 P00B Ag02 129.88(11) . . ?
C033 P00B C00O 102.51(15) . . ?
C01C S00C C04C 103.93(17) . . ?
F00I P00D F015 178.46(14) . . ?
F00K P00D F00I 89.86(13) . . ?
F00K P00D F012 90.33(13) . . ?
F00K P00D F015 88.61(13) . . ?
F00K P00D F1 89.34(12) . . ?
F00Q P00D F00I 91.18(15) . . ?
F00Q P00D F00K 178.93(17) . . ?
F00Q P00D F012 89.44(14) . . ?
F00Q P00D F015 90.36(15) . . ?
F00Q P00D F1 90.90(14) . . ?
F012 P00D F00I 89.43(13) . . ?
F012 P00D F015 90.60(13) . . ?
F012 P00D F1 179.66(15) . . ?
F1 P00D F00I 90.52(13) . . ?
F1 P00D F015 89.45(13) . . ?
C02V S00E C037 103.17(17) . . ?
C041 S00F C2 103.5(3) . . ?
F00U P00G F01U 88.91(19) . . ?
F013 P00G F00U 178.62(19) . . ?
F013 P00G F01U 89.80(17) . . ?
F01V P00G F00U 90.7(2) . . ?
F01V P00G F013 90.52(18) . . ?
F01V P00G F01U 176.6(2) . . ?
F01V P00G F028 88.7(2) . . ?
F01V P00G F032 93.5(2) . . ?
F028 P00G F00U 88.52(17) . . ?
F028 P00G F013 90.96(16) . . ?
F028 P00G F01U 87.9(2) . . ?
F032 P00G F00U 90.94(17) . . ?
F032 P00G F013 89.53(17) . . ?
F032 P00G F01U 89.9(2) . . ?
F032 P00G F028 177.8(2) . . ?
P008 N00J P00B 109.79(13) . . ?
C01X N00J P008 123.8(2) . . ?
C01X N00J P00B 125.4(2) . . ?
C023 C00L P005 124.2(3) . . ?
C03Z C00L P005 116.9(3) . . ?
C03Z C00L C023 118.8(3) . . ?
P003 N00M P004 110.18(13) . . ?
C01Q N00M P003 124.6(2) . . ?
C01Q N00M P004 124.7(2) . . ?
C01R C00N N018 121.6(3) . . ?
C01R C00N C02G 117.9(3) . . ?
C02G C00N N018 120.4(3) . . ?
C010 C00O P00B 118.9(3) . . ?
C010 C00O C02U 117.6(3) . . ?
C02U C00O P00B 123.4(3) . . ?
C00X C00P P003 124.4(3) . . ?
C4 C00P P003 116.5(3) . . ?
C4 C00P C00X 119.1(3) . . ?
C00Y C00R H00R 119.9 . . ?
C01C C00R H00R 119.9 . . ?
C01C C00R C00Y 120.1(3) . . ?
C02J C00S P006 117.3(2) . . ?
C02M C00S P006 123.7(3) . . ?
C02M C00S C02J 118.7(3) . . ?
C021 C00T P008 116.4(3) . . ?
C02E C00T P008 124.3(3) . . ?
C02E C00T C021 119.2(3) . . ?
C030 C00V S00A 116.7(3) . . ?
C03B C00V S00A 124.8(3) . . ?
C03B C00V C030 118.6(3) . . ?
C03G C00W P004 122.1(3) . . ?
C03G C00W C03N 119.7(3) . . ?
C03N C00W P004 117.5(3) . . ?
C00P C00X H00X 119.8 . . ?
C02A C00X C00P 120.3(3) . . ?
C02A C00X H00X 119.8 . . ?
C00R C00Y H00Y 119.9 . . ?
C01Q C00Y C00R 120.3(3) . . ?
C01Q C00Y H00Y 119.9 . . ?
C02C C00Z P005 115.3(3) . . ?
C02C C00Z C1 118.9(3) . . ?
C1 C00Z P005 125.8(3) . . ?
C00O C010 H010 119.0 . . ?
C03V C010 C00O 122.0(4) . . ?
C03V C010 H010 119.0 . . ?
C02C C011 H011 119.7 . . ?
C02P C011 H011 119.7 . . ?
C02P C011 C02C 120.6(4) . . ?
C02Q C014 P009 125.5(2) . . ?
C8 C014 P009 115.4(2) . . ?
C8 C014 C02Q 119.1(3) . . ?
C019 C016 H016 119.4 . . ?
C027 C016 H016 119.4 . . ?
C027 C016 C019 121.1(3) . . ?
P006 N017 P007 110.53(14) . . ?
C026 N017 P006 125.0(2) . . ?
C026 N017 P007 124.4(2) . . ?
P009 N018 P005 109.69(13) . . ?
C00N N018 P005 126.6(2) . . ?
C00N N018 P009 122.7(2) . . ?
C016 C019 P009 117.6(2) . . ?
C01N C019 P009 123.8(2) . . ?
C01N C019 C016 118.2(3) . . ?
C01J C01A H01A 119.7 . . ?
C01J C01A C01N 120.7(3) . . ?
C01N C01A H01A 119.7 . . ?
C01K C01B P007 116.8(2) . . ?
C046 C01B P007 123.8(3) . . ?
C046 C01B C01K 119.1(3) . . ?
C00R C01C S00C 124.3(3) . . ?
C00R C01C C022 119.5(3) . . ?
C022 C01C S00C 116.2(2) . . ?
C01L C01D H01D 120.2 . . ?
C01L C01D C01S 119.7(4) . . ?
C01S C01D H01D 120.2 . . ?
C02I C01E P004 116.9(3) . . ?
C02I C01E C03D 118.7(3) . . ?
C03D C01E P004 124.3(3) . . ?
C025 C01F H01F 119.9 . . ?
C025 C01F C02K 120.1(3) . . ?
C02K C01F H01F 119.9 . . ?
C01M C01G P003 124.9(2) . . ?
C01M C01G C025 118.9(3) . . ?
C025 C01G P003 115.6(2) . . ?
C01R C01H H01H 119.1 . . ?
C01R C01H C02V 121.8(3) . . ?
C02V C01H H01H 119.1 . . ?
C029 C01I P008 118.0(2) . . ?
C02X C01I P008 121.8(3) . . ?
C02X C01I C029 118.6(3) . . ?
C01A C01J H01J 120.4 . . ?
C01A C01J C027 119.2(3) . . ?
C027 C01J H01J 120.4 . . ?
C01B C01K H01K 119.8 . . ?
C02Y C01K C01B 120.4(3) . . ?
C02Y C01K H01K 119.8 . . ?
C01D C01L H01L 119.8 . . ?
C043 C01L C01D 120.3(4) . . ?
C043 C01L H01L 119.8 . . ?
C01G C01M H01M 119.9 . . ?
C01G C01M C02D 120.1(3) . . ?
C02D C01M H01M 119.9 . . ?
C019 C01N C01A 120.5(3) . . ?
C019 C01N H01N 119.7 . . ?
C01A C01N H01N 119.7 . . ?
C01X C01O H01O 119.7 . . ?
C030 C01O H01O 119.7 . . ?
C030 C01O C01X 120.6(3) . . ?
C02G C01P H01P 119.7 . . ?
C02V C01P H01P 119.7 . . ?
C02V C01P C02G 120.7(3) . . ?
C00Y C01Q N00M 120.2(3) . . ?
C01T C01Q N00M 120.3(3) . . ?
C01T C01Q C00Y 119.6(3) . . ?
C00N C01R H01R 119.8 . . ?
C01H C01R C00N 120.5(3) . . ?
C01H C01R H01R 119.8 . . ?
C01D C01S H01S 119.8 . . ?
C03H C01S C01D 120.4(4) . . ?
C03H C01S H01S 119.8 . . ?
C01Q C01T H01T 120.1 . . ?
C01Q C01T C022 119.7(3) . . ?
C022 C01T H01T 120.1 . . ?
C03F C01W H01W 120.1 . . ?
C03F C01W C04F 119.7(3) . . ?
C04F C01W H01W 120.1 . . ?
C01O C01X N00J 120.9(3) . . ?
C01O C01X C02O 118.7(3) . . ?
C02O C01X N00J 120.4(3) . . ?
C02N C01Y P006 124.7(3) . . ?
C02R C01Y P006 116.4(2) . . ?
C02R C01Y C02N 118.9(3) . . ?
C023 C01Z H01Z 119.7 . . ?
C03W C01Z H01Z 119.7 . . ?
C03W C01Z C023 120.7(4) . . ?
C3 O020 C02S 113.1(4) . . ?
C00T C021 H021 119.8 . . ?
C036 C021 C00T 120.4(4) . . ?
C036 C021 H021 119.8 . . ?
C01C C022 H022 119.7 . . ?
C01T C022 C01C 120.7(3) . . ?
C01T C022 H022 119.7 . . ?
C00L C023 H023 120.0 . . ?
C01Z C023 C00L 120.0(4) . . ?
C01Z C023 H023 120.0 . . ?
C02R C024 H024 120.3 . . ?
C03P C024 H024 120.3 . . ?
C03P C024 C02R 119.4(3) . . ?
C01F C025 C01G 120.7(3) . . ?
C01F C025 H025 119.7 . . ?
C01G C025 H025 119.7 . . ?
N017 C026 C5 109.4(6) . . ?
C02L C026 N017 118.4(3) . . ?
C03S C026 N017 125.9(4) . . ?
C03S C026 C02L 115.7(4) . . ?
C3BA C026 N017 125.5(10) . . ?
C3BA C026 C5 124.2(12) . . ?
C016 C027 C01J 120.2(3) . . ?
C016 C027 H027 119.9 . . ?
C01J C027 H027 119.9 . . ?
C01I C029 H029 119.7 . . ?
C03F C029 C01I 120.6(3) . . ?
C03F C029 H029 119.7 . . ?
C00X C02A H02A 120.1 . . ?
C038 C02A C00X 119.9(4) . . ?
C038 C02A H02A 120.1 . . ?
C02Q C02B H02B 120.1 . . ?
C034 C02B H02B 120.1 . . ?
C034 C02B C02Q 119.8(3) . . ?
C00Z C02C H02C 119.9 . . ?
C011 C02C C00Z 120.2(4) . . ?
C011 C02C H02C 119.9 . . ?
C01M C02D H02D 119.7 . . ?
C02K C02D C01M 120.6(3) . . ?
C02K C02D H02D 119.7 . . ?
C00T C02E H02E 120.1 . . ?
C03L C02E C00T 119.7(4) . . ?
C03L C02E H02E 120.1 . . ?
C02W C02F H02F 120.6 . . ?
C02W C02F C031 118.9(4) . . ?
C031 C02F H02F 120.6 . . ?
C00N C02G H02G 119.3 . . ?
C01P C02G C00N 121.4(3) . . ?
C01P C02G H02G 119.3 . . ?
S00A C02H H02H 109.5 . . ?
S00A C02H H02I 109.5 . . ?
S00A C02H H02K 109.5 . . ?
H02H C02H H02I 109.5 . . ?
H02H C02H H02K 109.5 . . ?
H02I C02H H02K 109.5 . . ?
C01E C02I H02O 119.8 . . ?
C01E C02I C02W 120.4(3) . . ?
C02W C02I H02O 119.8 . . ?
C00S C02J H02J 119.3 . . ?
C03E C02J C00S 121.4(3) . . ?
C03E C02J H02J 119.3 . . ?
C01F C02K H02S 120.2 . . ?
C02D C02K C01F 119.6(3) . . ?
C02D C02K H02S 120.2 . . ?
C026 C02L H02L 119.5 . . ?
C04H C02L C026 120.9(5) . . ?
C04H C02L H02L 119.5 . . ?
C00S C02M H02M 120.0 . . ?
C00S C02M C049 120.0(3) . . ?
C049 C02M H02M 120.0 . . ?
C01Y C02N H02N 120.1 . . ?
C04B C02N C01Y 119.9(3) . . ?
C04B C02N H02N 120.1 . . ?
C01X C02O H02T 119.7 . . ?
C03B C02O C01X 120.5(3) . . ?
C03B C02O H02T 119.7 . . ?
C011 C02P H02P 120.2 . . ?
C044 C02P C011 119.5(4) . . ?
C044 C02P H02P 120.2 . . ?
C014 C02Q H02Q 120.1 . . ?
C02B C02Q C014 119.7(3) . . ?
C02B C02Q H02Q 120.1 . . ?
C01Y C02R H02R 119.5 . . ?
C024 C02R C01Y 121.0(3) . . ?
C024 C02R H02R 119.5 . . ?
O020 C02S H02 109.9 . . ?
O020 C02S H 109.9 . . ?
O020 C02S C1AA 109.1(4) . . ?
H02 C02S H 108.3 . . ?
C1AA C02S H02 109.9 . . ?
C1AA C02S H 109.9 . . ?
C039 C02T H02U 120.1 . . ?
C03I C02T H02U 120.1 . . ?
C03I C02T C039 119.8(4) . . ?
C00O C02U H02V 119.8 . . ?
C00O C02U C10 120.4(4) . . ?
C10 C02U H02V 119.8 . . ?
C01H C02V S00E 117.0(3) . . ?
C01P C02V S00E 125.3(3) . . ?
C01P C02V C01H 117.7(3) . . ?
C02F C02W C02I 120.6(4) . . ?
C02F C02W H02W 119.7 . . ?
C02I C02W H02W 119.7 . . ?
C01I C02X H02X 119.9 . . ?
C04F C02X C01I 120.1(3) . . ?
C04F C02X H02X 119.9 . . ?
C01K C02Y H02Y 120.0 . . ?
C040 C02Y C01K 120.0(4) . . ?
C040 C02Y H02Y 120.0 . . ?
C03E C02Z H02Z 120.0 . . ?
C049 C02Z H02Z 120.0 . . ?
C049 C02Z C03E 119.9(4) . . ?
C00V C030 H030 119.5 . . ?
C01O C030 C00V 120.9(3) . . ?
C01O C030 H030 119.5 . . ?
C02F C031 H031 119.6 . . ?
C02F C031 C03D 120.8(4) . . ?
C03D C031 H031 119.6 . . ?
C03A C033 P00B 125.8(3) . . ?
C03M C033 P00B 116.1(2) . . ?
C03M C033 C03A 118.0(3) . . ?
C02B C034 H034 119.6 . . ?
C0AA C034 C02B 120.9(4) . . ?
C0AA C034 H034 119.6 . . ?
C021 C036 H036 120.1 . . ?
C04E C036 C021 119.8(4) . . ?
C04E C036 H036 120.1 . . ?
S00E C037 H03A 109.5 . . ?
S00E C037 H03B 109.5 . . ?
S00E C037 H03C 109.5 . . ?
H03A C037 H03B 109.5 . . ?
H03A C037 H03C 109.5 . . ?
H03B C037 H03C 109.5 . . ?
C02A C038 H038 119.7 . . ?
C9 C038 C02A 120.5(3) . . ?
C9 C038 H038 119.7 . . ?
C02T C039 H039 119.8 . . ?
C03N C039 C02T 120.3(4) . . ?
C03N C039 H039 119.8 . . ?
C033 C03A H03D 119.8 . . ?
C03C C03A C033 120.4(3) . . ?
C03C C03A H03D 119.8 . . ?
C00V C03B C02O 120.6(3) . . ?
C00V C03B H03F 119.7 . . ?
C02O C03B H03F 119.7 . . ?
C03A C03C H03G 119.7 . . ?
C03R C03C C03A 120.6(3) . . ?
C03R C03C H03G 119.7 . . ?
C01E C03D C031 120.6(4) . . ?
C01E C03D H03H 119.7 . . ?
C031 C03D H03H 119.7 . . ?
C02J C03E C02Z 119.2(4) . . ?
C02J C03E H03E 120.4 . . ?
C02Z C03E H03E 120.4 . . ?
C01W C03F C029 120.3(4) . . ?
C01W C03F H03I 119.8 . . ?
C029 C03F H03I 119.8 . . ?
C00W C03G H03J 120.0 . . ?
C00W C03G C03I 120.1(3) . . ?
C03I C03G H03J 120.0 . . ?
C01S C03H P007 119.4(3) . . ?
C01S C03H C03T 118.9(3) . . ?
C03T C03H P007 120.8(3) . . ?
C02T C03I C03G 120.4(4) . . ?
C02T C03I H03K 119.8 . . ?
C03G C03I H03K 119.8 . . ?
C02E C03L H03L 119.9 . . ?
C04E C03L C02E 120.2(4) . . ?
C04E C03L H03L 119.9 . . ?
C033 C03M H03M 119.4 . . ?
C03O C03M C033 121.3(3) . . ?
C03O C03M H03M 119.4 . . ?
C00W C03N H03N 120.1 . . ?
C039 C03N C00W 119.7(4) . . ?
C039 C03N H03N 120.1 . . ?
C03M C03O H03O 119.9 . . ?
C03R C03O C03M 120.1(4) . . ?
C03R C03O H03O 119.9 . . ?
C024 C03P H03P 119.6 . . ?
C024 C03P C04B 120.7(3) . . ?
C04B C03P H03P 119.6 . . ?
C03W C03Q H03Q 119.7 . . ?
C03Z C03Q H03Q 119.7 . . ?
C03Z C03Q C03W 120.5(4) . . ?
C03C C03R H03R 120.2 . . ?
C03O C03R C03C 119.6(4) . . ?
C03O C03R H03R 120.2 . . ?
C026 C03S H03S 118.5 . . ?
C026 C03S C047 123.0(5) . . ?
C047 C03S H03S 118.5 . . ?
C03H C03T H03T 120.0 . . ?
C043 C03T C03H 120.0(3) . . ?
C043 C03T H03T 120.0 . . ?
C010 C03V H03V 120.1 . . ?
C042 C03V C010 119.8(4) . . ?
C042 C03V H03V 120.1 . . ?
C01Z C03W C03Q 119.5(4) . . ?
C01Z C03W H03W 120.3 . . ?
C03Q C03W H03W 120.3 . . ?
C00L C03Z H03Z 119.7 . . ?
C03Q C03Z C00L 120.5(4) . . ?
C03Q C03Z H03Z 119.7 . . ?
C02Y C040 H040 119.7 . . ?
C02Y C040 C04D 120.6(4) . . ?
C04D C040 H040 119.7 . . ?
C047 C041 S00F 125.3(5) . . ?
C04H C041 S00F 116.3(4) . . ?
C04H C041 C047 118.3(4) . . ?
C03V C042 H042 120.2 . . ?
C03V C042 C10 119.7(4) . . ?
C10 C042 H042 120.2 . . ?
C01L C043 C03T 120.6(4) . . ?
C01L C043 H043 119.7 . . ?
C03T C043 H043 119.7 . . ?
C02P C044 H044 119.7 . . ?
C02P C044 C1 120.5(4) . . ?
C1 C044 H044 119.7 . . ?
C01B C046 H046 119.8 . . ?
C01B C046 C04D 120.5(4) . . ?
C04D C046 H046 119.8 . . ?
C03S C047 H047 119.7 . . ?
C041 C047 C03S 120.6(5) . . ?
C041 C047 H047 119.7 . . ?
C02M C049 H049 119.7 . . ?
C02Z C049 C02M 120.7(3) . . ?
C02Z C049 H049 119.7 . . ?
C02N C04B C03P 120.0(3) . . ?
C02N C04B H04B 120.0 . . ?
C03P C04B H04B 120.0 . . ?
S00C C04C H04A 109.5 . . ?
S00C C04C H04C 109.5 . . ?
S00C C04C H04E 109.5 . . ?
H04A C04C H04C 109.5 . . ?
H04A C04C H04E 109.5 . . ?
H04C C04C H04E 109.5 . . ?
C040 C04D C046 119.3(4) . . ?
C040 C04D H04D 120.3 . . ?
C046 C04D H04D 120.3 . . ?
C036 C04E H04F 119.7 . . ?
C03L C04E C036 120.6(4) . . ?
C03L C04E H04F 119.7 . . ?
C01W C04F C02X 120.5(3) . . ?
C01W C04F H04G 119.7 . . ?
C02X C04F H04G 119.7 . . ?
C02L C04H C041 121.4(5) . . ?
C02L C04H H04H 119.3 . . ?
C041 C04H H04H 119.3 . . ?
C014 C8 H8 119.6 . . ?
C0AA C8 C014 120.8(4) . . ?
C0AA C8 H8 119.6 . . ?
C02U C10 H10 119.8 . . ?
C042 C10 C02U 120.4(4) . . ?
C042 C10 H10 119.8 . . ?
C00P C4 H4 119.9 . . ?
C9 C4 C00P 120.3(4) . . ?
C9 C4 H4 119.9 . . ?
C038 C9 C4 119.9(4) . . ?
C038 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C00Z C1 C044 120.3(3) . . ?
C00Z C1 H1 119.9 . . ?
C044 C1 H1 119.9 . . ?
C034 C0AA C8 119.6(4) . . ?
C034 C0AA H0AA 120.2 . . ?
C8 C0AA H0AA 120.2 . . ?
C02S C1AA H1AA 109.5 . . ?
C02S C1AA H1AB 109.5 . . ?
C02S C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O020 C3 H3A 109.7 . . ?
O020 C3 H3B 109.7 . . ?
O020 C3 C3AA 109.7(4) . . ?
H3A C3 H3B 108.2 . . ?
C3AA C3 H3A 109.7 . . ?
C3AA C3 H3B 109.7 . . ?
C3 C3AA H3AA 109.5 . . ?
C3 C3AA H3AB 109.5 . . ?
C3 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C4AA S4AA C1BA 99.9(12) . . ?
S00F C2 H2A 109.5 . . ?
S00F C2 H2B 109.5 . . ?
S00F C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1BA C2BA H2BA 120.4 . . ?
C1BA C2BA C3BA 119.1(17) . . ?
C3BA C2BA H2BA 120.4 . . ?
C2BA C1BA S4AA 126.8(17) . . ?
C2BA C1BA C0BA 121.9(16) . . ?
C0BA C1BA S4AA 111.3(13) . . ?
C1BA C0BA H0BA 121.2 . . ?
C1BA C0BA C5 117.7(15) . . ?
C5 C0BA H0BA 121.2 . . ?
C026 C5 H5 122.6 . . ?
C0BA C5 C026 114.9(12) . . ?
C0BA C5 H5 122.6 . . ?
C026 C3BA C2BA 121.4(18) . . ?
C026 C3BA H3BA 119.3 . . ?
C2BA C3BA H3BA 119.3 . . ?
S4AA C4AA H4AA 109.5 . . ?
S4AA C4AA H4AB 109.5 . . ?
S4AA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 P005 C00L C023 -162.2(2) . . . . ?
Ag01 P005 C00L C03Z 22.0(3) . . . . ?
Ag01 P005 C00Z C02C 60.8(3) . . . . ?
Ag01 P005 C00Z C1 -117.6(3) . . . . ?
Ag01 P005 N018 P009 -4.85(13) . . . . ?
Ag01 P005 N018 C00N -174.0(2) . . . . ?
Ag01 P006 C00S C02J -45.3(3) . . . . ?
Ag01 P006 C00S C02M 128.0(3) . . . . ?
Ag01 P006 N017 P007 -0.83(14) . . . . ?
Ag01 P006 N017 C026 174.9(2) . . . . ?
Ag01 P006 C01Y C02N 163.2(2) . . . . ?
Ag01 P006 C01Y C02R -17.9(3) . . . . ?
Ag01 P007 N017 P006 0.80(13) . . . . ?
Ag01 P007 N017 C026 -174.9(2) . . . . ?
Ag01 P007 C01B C01K 13.5(3) . . . . ?
Ag01 P007 C01B C046 -172.6(2) . . . . ?
Ag01 P007 C03H C01S 104.8(3) . . . . ?
Ag01 P007 C03H C03T -64.8(3) . . . . ?
Ag01 P009 C014 C02Q -160.4(2) . . . . ?
Ag01 P009 C014 C8 19.7(3) . . . . ?
Ag01 P009 N018 P005 4.84(13) . . . . ?
Ag01 P009 N018 C00N 174.5(2) . . . . ?
Ag01 P009 C019 C016 45.3(3) . . . . ?
Ag01 P009 C019 C01N -127.4(2) . . . . ?
Ag02 P003 N00M P004 6.81(13) . . . . ?
Ag02 P003 N00M C01Q 178.8(2) . . . . ?
Ag02 P003 C00P C00X -158.3(2) . . . . ?
Ag02 P003 C00P C4 19.1(3) . . . . ?
Ag02 P003 C01G C01M -135.6(2) . . . . ?
Ag02 P003 C01G C025 35.7(3) . . . . ?
Ag02 P004 N00M P003 -6.83(13) . . . . ?
Ag02 P004 N00M C01Q -178.8(2) . . . . ?
Ag02 P004 C00W C03G -80.4(3) . . . . ?
Ag02 P004 C00W C03N 89.7(3) . . . . ?
Ag02 P004 C01E C02I 23.4(3) . . . . ?
Ag02 P004 C01E C03D -160.4(3) . . . . ?
Ag02 P008 N00J P00B -4.08(13) . . . . ?
Ag02 P008 N00J C01X -173.6(2) . . . . ?
Ag02 P008 C00T C021 1.3(3) . . . . ?
Ag02 P008 C00T C02E -176.5(2) . . . . ?
Ag02 P008 C01I C029 -55.5(3) . . . . ?
Ag02 P008 C01I C02X 109.9(2) . . . . ?
Ag02 P00B N00J P008 3.93(13) . . . . ?
Ag02 P00B N00J C01X 173.3(2) . . . . ?
Ag02 P00B C00O C010 -21.5(3) . . . . ?
Ag02 P00B C00O C02U 156.0(3) . . . . ?
Ag02 P00B C033 C03A 143.7(3) . . . . ?
Ag02 P00B C033 C03M -39.2(3) . . . . ?
P003 N00M C01Q C00Y 72.2(3) . . . . ?
P003 N00M C01Q C01T -107.7(3) . . . . ?
P003 C00P C00X C02A 177.5(3) . . . . ?
P003 C00P C4 C9 -177.4(3) . . . . ?
P003 C01G C01M C02D 171.2(3) . . . . ?
P003 C01G C025 C01F -172.7(3) . . . . ?
P004 N00M C01Q C00Y -117.0(3) . . . . ?
P004 N00M C01Q C01T 63.1(4) . . . . ?
P004 C00W C03G C03I 171.3(3) . . . . ?
P004 C00W C03N C039 -171.8(3) . . . . ?
P004 C01E C02I C02W 175.7(3) . . . . ?
P004 C01E C03D C031 -176.0(3) . . . . ?
P005 C00L C023 C01Z -174.3(3) . . . . ?
P005 C00L C03Z C03Q 173.1(4) . . . . ?
P005 C00Z C02C C011 -179.5(3) . . . . ?
P005 C00Z C1 C044 178.2(3) . . . . ?
P006 C00S C02J C03E 175.6(3) . . . . ?
P006 C00S C02M C049 -174.4(3) . . . . ?
P006 N017 C026 C02L -59.6(5) . . . . ?
P006 N017 C026 C03S 121.5(4) . . . . ?
P006 N017 C026 C5 109.8(6) . . . . ?
P006 N017 C026 C3BA -80.5(12) . . . . ?
P006 C01Y C02N C04B 177.6(3) . . . . ?
P006 C01Y C02R C024 -176.6(3) . . . . ?
P007 N017 C026 C02L 115.5(4) . . . . ?
P007 N017 C026 C03S -63.4(5) . . . . ?
P007 N017 C026 C5 -75.1(7) . . . . ?
P007 N017 C026 C3BA 94.6(12) . . . . ?
P007 C01B C01K C02Y 172.9(3) . . . . ?
P007 C01B C046 C04D -174.3(3) . . . . ?
P007 C03H C03T C043 171.4(3) . . . . ?
P008 N00J C01X C01O 107.0(3) . . . . ?
P008 N00J C01X C02O -73.9(4) . . . . ?
P008 C00T C021 C036 -178.2(3) . . . . ?
P008 C00T C02E C03L 177.4(3) . . . . ?
P008 C01I C029 C03F 166.6(3) . . . . ?
P008 C01I C02X C04F -165.8(3) . . . . ?
P009 C014 C02Q C02B 180.0(3) . . . . ?
P009 C014 C8 C0AA 180.0(4) . . . . ?
P009 C019 C01N C01A 173.8(3) . . . . ?
S00A C00V C030 C01O -180.0(3) . . . . ?
S00A C00V C03B C02O 179.3(3) . . . . ?
P00B N00J C01X C01O -60.9(4) . . . . ?
P00B N00J C01X C02O 118.2(3) . . . . ?
P00B C00O C010 C03V 177.6(4) . . . . ?
P00B C00O C02U C10 -176.4(5) . . . . ?
P00B C033 C03A C03C 177.3(3) . . . . ?
P00B C033 C03M C03O -176.3(3) . . . . ?
S00C C01C C022 C01T 176.6(2) . . . . ?
S00F C041 C047 C03S 178.7(4) . . . . ?
S00F C041 C04H C02L -179.9(5) . . . . ?
N00J P008 C00T C021 -103.2(3) . . . . ?
N00J P008 C00T C02E 79.0(3) . . . . ?
N00J P008 C01I C029 47.2(3) . . . . ?
N00J P008 C01I C02X -147.3(2) . . . . ?
N00J P00B C00O C010 76.7(3) . . . . ?
N00J P00B C00O C02U -105.8(4) . . . . ?
N00J P00B C033 C03A 39.4(3) . . . . ?
N00J P00B C033 C03M -143.6(3) . . . . ?
N00J C01X C02O C03B -178.3(3) . . . . ?
C00L P005 C00Z C02C -85.4(3) . . . . ?
C00L P005 C00Z C1 96.2(3) . . . . ?
C00L P005 N018 P009 122.48(16) . . . . ?
C00L P005 N018 C00N -46.7(3) . . . . ?
N00M P003 C00P C00X -57.7(3) . . . . ?
N00M P003 C00P C4 119.7(3) . . . . ?
N00M P003 C01G C01M 123.5(3) . . . . ?
N00M P003 C01G C025 -65.2(3) . . . . ?
N00M P004 C00W C03G 20.7(3) . . . . ?
N00M P004 C00W C03N -169.2(3) . . . . ?
N00M P004 C01E C02I -78.4(3) . . . . ?
N00M P004 C01E C03D 97.9(3) . . . . ?
N00M C01Q C01T C022 -176.4(3) . . . . ?
C00O P00B N00J P008 -113.67(16) . . . . ?
C00O P00B N00J C01X 55.7(3) . . . . ?
C00O P00B C033 C03A -75.0(3) . . . . ?
C00O P00B C033 C03M 102.1(3) . . . . ?
C00O C010 C03V C042 -2.1(8) . . . . ?
C00O C02U C10 C042 0.0(10) . . . . ?
C00P P003 N00M P004 -116.04(16) . . . . ?
C00P P003 N00M C01Q 56.0(3) . . . . ?
C00P P003 C01G C01M 10.1(3) . . . . ?
C00P P003 C01G C025 -178.6(2) . . . . ?
C00P C00X C02A C038 -0.2(5) . . . . ?
C00P C4 C9 C038 -0.3(6) . . . . ?
C00R C00Y C01Q N00M 177.7(3) . . . . ?
C00R C00Y C01Q C01T -2.4(5) . . . . ?
C00R C01C C022 C01T -2.1(5) . . . . ?
C00S P006 N017 P007 -119.50(16) . . . . ?
C00S P006 N017 C026 56.2(3) . . . . ?
C00S P006 C01Y C02N -57.0(3) . . . . ?
C00S P006 C01Y C02R 121.9(3) . . . . ?
C00S C02J C03E C02Z -0.7(6) . . . . ?
C00S C02M C049 C02Z -0.9(6) . . . . ?
C00T P008 N00J P00B 120.78(16) . . . . ?
C00T P008 N00J C01X -48.8(3) . . . . ?
C00T P008 C01I C029 163.2(2) . . . . ?
C00T P008 C01I C02X -31.3(3) . . . . ?
C00T C021 C036 C04E 0.8(6) . . . . ?
C00T C02E C03L C04E 0.5(6) . . . . ?
C00W P004 N00M P003 -129.06(15) . . . . ?
C00W P004 N00M C01Q 59.0(3) . . . . ?
C00W P004 C01E C02I 167.6(3) . . . . ?
C00W P004 C01E C03D -16.2(4) . . . . ?
C00W C03G C03I C02T -0.3(6) . . . . ?
C00X C00P C4 C9 0.1(5) . . . . ?
C00X C02A C038 C9 -0.1(6) . . . . ?
C00Y C00R C01C S00C -175.2(2) . . . . ?
C00Y C00R C01C C022 3.4(5) . . . . ?
C00Y C01Q C01T C022 3.7(5) . . . . ?
C00Z P005 C00L C023 -18.6(3) . . . . ?
C00Z P005 C00L C03Z 165.5(3) . . . . ?
C00Z P005 N018 P009 -126.33(15) . . . . ?
C00Z P005 N018 C00N 64.5(3) . . . . ?
C010 C00O C02U C10 1.1(8) . . . . ?
C010 C03V C042 C10 3.2(9) . . . . ?
C011 C02P C044 C1 -0.5(6) . . . . ?
C014 P009 N018 P005 -116.14(16) . . . . ?
C014 P009 N018 C00N 53.5(3) . . . . ?
C014 P009 C019 C016 -171.5(2) . . . . ?
C014 P009 C019 C01N 15.8(3) . . . . ?
C014 C8 C0AA C034 -0.2(8) . . . . ?
C016 C019 C01N C01A 1.1(5) . . . . ?
N017 P006 C00S C02J 56.4(3) . . . . ?
N017 P006 C00S C02M -130.3(3) . . . . ?
N017 P006 C01Y C02N 57.9(3) . . . . ?
N017 P006 C01Y C02R -123.2(2) . . . . ?
N017 P007 C01B C01K -89.2(3) . . . . ?
N017 P007 C01B C046 84.7(3) . . . . ?
N017 P007 C03H C01S -158.4(3) . . . . ?
N017 P007 C03H C03T 31.9(3) . . . . ?
N017 C026 C02L C04H 179.6(5) . . . . ?
N017 C026 C03S C047 179.0(5) . . . . ?
N017 C026 C5 C0BA 177.7(10) . . . . ?
N017 C026 C3BA C2BA -178.8(11) . . . . ?
N018 P005 C00L C023 95.2(3) . . . . ?
N018 P005 C00L C03Z -80.7(3) . . . . ?
N018 P005 C00Z C02C 162.7(3) . . . . ?
N018 P005 C00Z C1 -15.7(4) . . . . ?
N018 P009 C014 C02Q -58.5(3) . . . . ?
N018 P009 C014 C8 121.6(3) . . . . ?
N018 P009 C019 C016 -56.7(3) . . . . ?
N018 P009 C019 C01N 130.6(3) . . . . ?
N018 C00N C01R C01H 179.9(3) . . . . ?
N018 C00N C02G C01P -177.6(3) . . . . ?
C019 P009 C014 C02Q 54.0(3) . . . . ?
C019 P009 C014 C8 -125.9(3) . . . . ?
C019 P009 N018 P005 130.79(15) . . . . ?
C019 P009 N018 C00N -59.6(3) . . . . ?
C019 C016 C027 C01J 0.7(5) . . . . ?
C01A C01J C027 C016 -0.4(5) . . . . ?
C01B P007 N017 P006 137.25(16) . . . . ?
C01B P007 N017 C026 -38.5(3) . . . . ?
C01B P007 C03H C01S -49.1(3) . . . . ?
C01B P007 C03H C03T 141.3(3) . . . . ?
C01B C01K C02Y C040 1.2(6) . . . . ?
C01B C046 C04D C040 2.6(6) . . . . ?
C01C C00R C00Y C01Q -1.1(5) . . . . ?
C01D C01L C043 C03T 0.5(6) . . . . ?
C01D C01S C03H P007 -170.6(3) . . . . ?
C01D C01S C03H C03T -0.7(5) . . . . ?
C01E P004 N00M P003 118.37(16) . . . . ?
C01E P004 N00M C01Q -53.6(3) . . . . ?
C01E P004 C00W C03G 134.1(3) . . . . ?
C01E P004 C00W C03N -55.8(3) . . . . ?
C01E C02I C02W C02F 1.2(7) . . . . ?
C01G P003 N00M P004 130.52(15) . . . . ?
C01G P003 N00M C01Q -57.5(3) . . . . ?
C01G P003 C00P C00X 55.6(3) . . . . ?
C01G P003 C00P C4 -127.0(3) . . . . ?
C01G C01M C02D C02K 0.5(5) . . . . ?
C01I P008 N00J P00B -123.60(15) . . . . ?
C01I P008 N00J C01X 66.9(3) . . . . ?
C01I P008 C00T C021 140.0(3) . . . . ?
C01I P008 C00T C02E -37.7(3) . . . . ?
C01I C029 C03F C01W -0.7(5) . . . . ?
C01I C02X C04F C01W 0.2(5) . . . . ?
C01J C01A C01N C019 -0.9(5) . . . . ?
C01K C01B C046 C04D -0.6(5) . . . . ?
C01K C02Y C040 C04D 0.8(6) . . . . ?
C01L C01D C01S C03H -0.4(5) . . . . ?
C01M C01G C025 C01F -0.9(5) . . . . ?
C01M C02D C02K C01F -0.5(6) . . . . ?
C01N C01A C01J C027 0.5(5) . . . . ?
C01O C01X C02O C03B 0.8(5) . . . . ?
C01Q C01T C022 C01C -1.4(5) . . . . ?
C01R C00N N018 P005 60.6(4) . . . . ?
C01R C00N N018 P009 -107.2(3) . . . . ?
C01R C00N C02G C01P 0.4(5) . . . . ?
C01R C01H C02V S00E -178.4(3) . . . . ?
C01R C01H C02V C01P 1.5(5) . . . . ?
C01S C01D C01L C043 0.5(6) . . . . ?
C01S C03H C03T C043 1.7(5) . . . . ?
C01X C01O C030 C00V 0.7(6) . . . . ?
C01X C02O C03B C00V 0.8(5) . . . . ?
C01Y P006 C00S C02J 170.7(3) . . . . ?
C01Y P006 C00S C02M -16.0(3) . . . . ?
C01Y P006 N017 P007 127.18(16) . . . . ?
C01Y P006 N017 C026 -57.1(3) . . . . ?
C01Y C02N C04B C03P -0.4(5) . . . . ?
C021 C00T C02E C03L -0.3(5) . . . . ?
C021 C036 C04E C03L -0.5(7) . . . . ?
C023 C00L C03Z C03Q -3.0(6) . . . . ?
C023 C01Z C03W C03Q -0.6(7) . . . . ?
C024 C03P C04B C02N 1.0(6) . . . . ?
C025 C01F C02K C02D -0.2(5) . . . . ?
C025 C01G C01M C02D 0.2(5) . . . . ?
C026 C02L C04H C041 0.8(10) . . . . ?
C026 C03S C047 C041 1.9(9) . . . . ?
C027 C016 C019 P009 -174.2(2) . . . . ?
C027 C016 C019 C01N -1.0(5) . . . . ?
C029 C01I C02X C04F -0.5(5) . . . . ?
C02A C038 C9 C4 0.3(6) . . . . ?
C02B C034 C0AA C8 0.5(8) . . . . ?
C02C C00Z C1 C044 -0.2(6) . . . . ?
C02C C011 C02P C044 -0.6(6) . . . . ?
C02E C00T C021 C036 -0.3(5) . . . . ?
C02E C03L C04E C036 -0.1(7) . . . . ?
C02F C031 C03D C01E 0.1(7) . . . . ?
C02G C00N N018 P005 -121.4(3) . . . . ?
C02G C00N N018 P009 70.8(3) . . . . ?
C02G C00N C01R C01H 1.9(5) . . . . ?
C02G C01P C02V S00E -179.3(3) . . . . ?
C02G C01P C02V C01H 0.8(5) . . . . ?
C02H S00A C00V C030 -169.8(3) . . . . ?
C02H S00A C00V C03B 9.3(4) . . . . ?
C02I C01E C03D C031 0.2(6) . . . . ?
C02J C00S C02M C049 -1.2(5) . . . . ?
C02K C01F C025 C01G 0.9(5) . . . . ?
C02L C026 C03S C047 0.0(8) . . . . ?
C02M C00S C02J C03E 2.0(5) . . . . ?
C02N C01Y C02R C024 2.4(5) . . . . ?
C02P C011 C02C C00Z 1.4(6) . . . . ?
C02P C044 C1 C00Z 0.9(7) . . . . ?
C02Q C014 C8 C0AA 0.0(6) . . . . ?
C02Q C02B C034 C0AA -0.6(7) . . . . ?
C02R C01Y C02N C04B -1.3(5) . . . . ?
C02R C024 C03P C04B 0.2(5) . . . . ?
C02S O020 C3 C3AA -174.7(4) . . . . ?
C02T C039 C03N C00W 0.5(7) . . . . ?
C02U C00O C010 C03V -0.1(7) . . . . ?
C02V C01H C01R C00N -2.9(5) . . . . ?
C02V C01P C02G C00N -1.8(5) . . . . ?
C02W C02F C031 C03D 0.3(7) . . . . ?
C02X C01I C029 C03F 0.7(5) . . . . ?
C02Y C040 C04D C046 -2.7(7) . . . . ?
C030 C00V C03B C02O -1.7(5) . . . . ?
C030 C01O C01X N00J 177.6(3) . . . . ?
C030 C01O C01X C02O -1.5(5) . . . . ?
C031 C02F C02W C02I -0.9(7) . . . . ?
C033 P00B N00J P008 135.90(15) . . . . ?
C033 P00B N00J C01X -54.8(3) . . . . ?
C033 P00B C00O C010 -169.1(3) . . . . ?
C033 P00B C00O C02U 8.4(4) . . . . ?
C033 C03A C03C C03R -1.1(6) . . . . ?
C033 C03M C03O C03R -1.5(6) . . . . ?
C034 C02B C02Q C014 0.3(6) . . . . ?
C037 S00E C02V C01H 175.5(3) . . . . ?
C037 S00E C02V C01P -4.4(3) . . . . ?
C039 C02T C03I C03G -0.7(7) . . . . ?
C03A C033 C03M C03O 1.0(5) . . . . ?
C03A C03C C03R C03O 0.6(6) . . . . ?
C03B C00V C030 C01O 0.9(5) . . . . ?
C03D C01E C02I C02W -0.8(6) . . . . ?
C03E C02Z C049 C02M 2.3(6) . . . . ?
C03F C01W C04F C02X -0.2(5) . . . . ?
C03G C00W C03N C039 -1.5(6) . . . . ?
C03H P007 N017 P006 -111.92(16) . . . . ?
C03H P007 N017 C026 72.4(3) . . . . ?
C03H P007 C01B C01K 158.1(3) . . . . ?
C03H P007 C01B C046 -28.0(3) . . . . ?
C03H C03T C043 C01L -1.6(6) . . . . ?
C03I C02T C039 C03N 0.6(7) . . . . ?
C03M C033 C03A C03C 0.3(5) . . . . ?
C03M C03O C03R C03C 0.7(6) . . . . ?
C03N C00W C03G C03I 1.4(5) . . . . ?
C03P C024 C02R C01Y -1.9(5) . . . . ?
C03S C026 C02L C04H -1.3(9) . . . . ?
C03V C042 C10 C02U -2.2(10) . . . . ?
C03W C01Z C023 C00L 0.2(6) . . . . ?
C03W C03Q C03Z C00L 2.7(7) . . . . ?
C03Z C00L C023 C01Z 1.5(6) . . . . ?
C03Z C03Q C03W C01Z -0.9(8) . . . . ?
C046 C01B C01K C02Y -1.3(5) . . . . ?
C047 C041 C04H C02L 1.0(9) . . . . ?
C049 C02Z C03E C02J -1.5(6) . . . . ?
C04C S00C C01C C00R -12.3(3) . . . . ?
C04C S00C C01C C022 169.1(3) . . . . ?
C04F C01W C03F C029 0.4(5) . . . . ?
C04H C041 C047 C03S -2.3(8) . . . . ?
C8 C014 C02Q C02B -0.1(5) . . . . ?
C4 C00P C00X C02A 0.2(5) . . . . ?
C1 C00Z C02C C011 -1.0(5) . . . . ?
C3 O020 C02S C1AA 178.0(4) . . . . ?
S4AA C1BA C0BA C5 -178.6(11) . . . . ?
C2 S00F C041 C047 8.3(5) . . . . ?
C2 S00F C041 C04H -170.7(5) . . . . ?
C2BA C1BA C0BA C5 5(2) . . . . ?
C1BA C2BA C3BA C026 10(3) . . . . ?
C1BA C0BA C5 C026 -4.3(19) . . . . ?
C5 C026 C3BA C2BA -11(2) . . . . ?
C3BA C026 C5 C0BA 7.8(19) . . . . ?
C3BA C2BA C1BA S4AA 176.8(13) . . . . ?
C3BA C2BA C1BA C0BA -7(3) . . . . ?
C4AA S4AA C1BA C2BA 8.7(18) . . . . ?
C4AA S4AA C1BA C0BA -167.8(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 632.4 65.1 ?
2 0.500 0.000 1.000 70.5 10.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_first_25            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: These data were measured on an end of life Photon 100 detector
and we had unaccounted for overload issues at low angle.
;
# end Validation Reply Form
