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

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2169261'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Cl Cu12 F6 O12 P7 S12'
_chemical_formula_weight         2626.95

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.626(2)
_cell_length_b                   23.462(3)
_cell_length_c                   22.637(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.394(3)
_cell_angle_gamma                90
_cell_volume                     9892.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             5296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.978
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123710
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21882
_reflns_number_gt                19414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+16.3475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21882
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     469
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.37877(15) 0.44715(12) 0.35665(14) 0.0344(6) Uani 1 1 d . . . . .
H1A H 0.334885 0.432535 0.336930 0.041 Uiso 1 1 calc R U . . .
H1B H 0.364495 0.476133 0.386102 0.041 Uiso 1 1 calc R U . . .
C2 C 0.41817(18) 0.39946(14) 0.38633(17) 0.0481(8) Uani 1 1 d . . . . .
H2A H 0.432341 0.371236 0.356062 0.058 Uiso 1 1 calc R U . . .
H2B H 0.385230 0.380221 0.414076 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4841(2) 0.41811(19) 0.41970(18) 0.0645(11) Uani 1 1 d . . . . .
H3A H 0.518416 0.435094 0.392191 0.097 Uiso 1 1 calc R U . . .
H3B H 0.506155 0.385050 0.439089 0.097 Uiso 1 1 calc R U . . .
H3C H 0.470753 0.446340 0.449576 0.097 Uiso 1 1 calc R U . . .
C4 C 0.55532(14) 0.52319(13) 0.26760(15) 0.0384(7) Uani 1 1 d . . . . .
H4A H 0.564570 0.482130 0.261064 0.046 Uiso 1 1 calc R U . . .
H4B H 0.558366 0.530873 0.310550 0.046 Uiso 1 1 calc R U . . .
C5 C 0.60986(17) 0.55822(16) 0.23550(18) 0.0525(9) Uani 1 1 d . . . . .
H5A H 0.658452 0.543873 0.245396 0.063 Uiso 1 1 calc R U . . .
H5B H 0.602457 0.553468 0.192430 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6060(2) 0.61975(17) 0.2503(2) 0.0685(12) Uani 1 1 d . . . . .
H6A H 0.558490 0.634551 0.239478 0.103 Uiso 1 1 calc R U . . .
H6B H 0.642926 0.640487 0.228411 0.103 Uiso 1 1 calc R U . . .
H6C H 0.613994 0.624853 0.292812 0.103 Uiso 1 1 calc R U . . .
C7 C 0.02910(17) 0.43733(11) 0.30082(12) 0.0329(6) Uani 1 1 d . . . . .
H7A H 0.073582 0.423787 0.281671 0.040 Uiso 1 1 calc R U . . .
H7B H -0.009127 0.440199 0.270363 0.040 Uiso 1 1 calc R U . . .
C8 C 0.00705(19) 0.39668(12) 0.34848(14) 0.0416(7) Uani 1 1 d . . . . .
H8A H 0.044995 0.395353 0.379290 0.050 Uiso 1 1 calc R U . . .
H8B H 0.002188 0.357966 0.331512 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0630(3) 0.41377(19) 0.37635(19) 0.0739(13) Uani 1 1 d . . . . .
H9A H -0.057871 0.451482 0.394511 0.111 Uiso 1 1 calc R U . . .
H9B H -0.075961 0.385859 0.406677 0.111 Uiso 1 1 calc R U . . .
H9C H -0.100737 0.415078 0.345995 0.111 Uiso 1 1 calc R U . . .
C10 C -0.08625(14) 0.55852(13) 0.27009(14) 0.0365(6) Uani 1 1 d . . . . .
H10A H -0.085585 0.548415 0.312550 0.044 Uiso 1 1 calc R U . . .
H10B H -0.118597 0.531516 0.249381 0.044 Uiso 1 1 calc R U . . .
C11 C -0.11425(17) 0.61819(16) 0.26266(16) 0.0487(8) Uani 1 1 d . . . . .
H11A H -0.118894 0.627268 0.220099 0.058 Uiso 1 1 calc R U . . .
H11B H -0.080079 0.645582 0.280643 0.058 Uiso 1 1 calc R U . . .
C12 C -0.1870(2) 0.6237(2) 0.2921(2) 0.0715(12) Uani 1 1 d . . . . .
H12A H -0.221165 0.597647 0.273123 0.107 Uiso 1 1 calc R U . . .
H12B H -0.204261 0.662944 0.288199 0.107 Uiso 1 1 calc R U . . .
H12C H -0.182329 0.613963 0.334095 0.107 Uiso 1 1 calc R U . . .
C13 C 0.28212(17) 0.56824(13) 0.59356(13) 0.0396(7) Uani 1 1 d . . . . .
H13A H 0.265752 0.579930 0.633273 0.048 Uiso 1 1 calc R U . . .
H13B H 0.330031 0.585171 0.586708 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2866(2) 0.50468(16) 0.59012(18) 0.0613(10) Uani 1 1 d . . . . .
H14A H 0.309581 0.489999 0.626634 0.074 Uiso 1 1 calc R U . . .
H14B H 0.237455 0.488743 0.587830 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3284(3) 0.4848(2) 0.5379(2) 0.0809(14) Uani 1 1 d . . . . .
H15A H 0.306140 0.499481 0.501588 0.121 Uiso 1 1 calc R U . . .
H15B H 0.328710 0.443057 0.536831 0.121 Uiso 1 1 calc R U . . .
H15C H 0.377858 0.498885 0.540922 0.121 Uiso 1 1 calc R U . . .
C16 C 0.20013(16) 0.70891(13) 0.61135(12) 0.0360(6) Uani 1 1 d . . . . .
H16A H 0.212803 0.691144 0.649696 0.043 Uiso 1 1 calc R U . . .
H16B H 0.152525 0.694364 0.598799 0.043 Uiso 1 1 calc R U . . .
C17 C 0.19742(17) 0.77247(14) 0.61787(15) 0.0437(7) Uani 1 1 d . . . . .
H17A H 0.157421 0.782364 0.644557 0.052 Uiso 1 1 calc R U . . .
H17B H 0.186636 0.789464 0.578778 0.052 Uiso 1 1 calc R U . . .
C18 C 0.26539(19) 0.79886(15) 0.64169(15) 0.0482(8) Uani 1 1 d . . . . .
H18A H 0.276491 0.782612 0.680578 0.072 Uiso 1 1 calc R U . . .
H18B H 0.258898 0.840159 0.645392 0.072 Uiso 1 1 calc R U . . .
H18C H 0.305001 0.791002 0.614618 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4498(4) 0.92353(15) 0.36419(17) 0.098(2) Uani 1 1 d . . . . .
H19A H 0.405107 0.942072 0.350103 0.118 Uiso 1 1 calc R U . . .
H19B H 0.485367 0.924651 0.331918 0.118 Uiso 1 1 calc R U . . .
C20 C 0.4789(4) 0.95451(18) 0.4181(2) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.485660 0.995140 0.407724 0.122 Uiso 1 1 calc R U . . .
H20B H 0.442357 0.952756 0.449598 0.122 Uiso 1 1 calc R U . . .
C21 C 0.5482(3) 0.9320(3) 0.4424(2) 0.115(2) Uani 1 1 d . . . . .
H21A H 0.541946 0.892187 0.454316 0.172 Uiso 1 1 calc R U . . .
H21B H 0.562702 0.954749 0.476836 0.172 Uiso 1 1 calc R U . . .
H21C H 0.585363 0.934448 0.412098 0.172 Uiso 1 1 calc R U . . .
C22 C 0.56548(15) 0.80637(16) 0.31509(14) 0.0452(8) Uani 1 1 d . . . . .
H22A H 0.561149 0.782644 0.351058 0.054 Uiso 1 1 calc R U . . .
H22B H 0.591051 0.841933 0.325792 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6062(2) 0.77506(19) 0.2693(2) 0.0638(11) Uani 1 1 d . . . . .
H23A H 0.613809 0.800122 0.234756 0.077 Uiso 1 1 calc R U . . .
H23B H 0.578197 0.741494 0.256085 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6786(2) 0.75560(19) 0.2939(2) 0.0641(11) Uani 1 1 d . . . . .
H24A H 0.705778 0.788788 0.307893 0.096 Uiso 1 1 calc R U . . .
H24B H 0.705623 0.736280 0.262768 0.096 Uiso 1 1 calc R U . . .
H24C H 0.670947 0.729232 0.326841 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3369(11) 0.6678(5) 0.0216(4) 0.035(2) Uani 0.55 1 d D . P A 1
H25A H 0.324894 0.630454 0.039234 0.042 Uiso 0.55 1 calc R U P A 1
H25B H 0.389809 0.670599 0.018690 0.042 Uiso 0.55 1 calc R U P A 1
C26 C 0.3033(3) 0.6724(2) -0.0398(2) 0.0386(9) Uani 0.55 1 d D . P A 1
H26A H 0.320374 0.640277 -0.064398 0.046 Uiso 0.55 1 calc R U P A 1
H26B H 0.250521 0.669197 -0.036534 0.046 Uiso 0.55 1 calc R U P A 1
C27 C 0.3218(13) 0.7276(10) -0.0696(13) 0.052(2) Uani 0.55 1 d D . P A 1
H27A H 0.299085 0.759230 -0.048463 0.078 Uiso 0.55 1 calc R U P A 1
H27B H 0.304246 0.726857 -0.110515 0.078 Uiso 0.55 1 calc R U P A 1
H27C H 0.373970 0.732795 -0.069270 0.078 Uiso 0.55 1 calc R U P A 1
C25B C 0.3252(14) 0.6707(7) 0.0148(5) 0.035(2) Uani 0.45 1 d D . P A 2
H25C H 0.280417 0.650957 0.002792 0.042 Uiso 0.45 1 calc R U P A 2
H25D H 0.358790 0.642050 0.031281 0.042 Uiso 0.45 1 calc R U P A 2
C26B C 0.3584(4) 0.6995(3) -0.0380(3) 0.0386(9) Uani 0.45 1 d D . P A 2
H26C H 0.396218 0.725876 -0.023748 0.046 Uiso 0.45 1 calc R U P A 2
H26D H 0.382032 0.670078 -0.062457 0.046 Uiso 0.45 1 calc R U P A 2
C27B C 0.3075(17) 0.7324(13) -0.0766(16) 0.052(2) Uani 0.45 1 d D . P A 2
H27D H 0.271945 0.706286 -0.093849 0.078 Uiso 0.45 1 calc R U P A 2
H27E H 0.334228 0.751038 -0.108341 0.078 Uiso 0.45 1 calc R U P A 2
H27F H 0.282875 0.761291 -0.052957 0.078 Uiso 0.45 1 calc R U P A 2
C28 C 0.15225(16) 0.76512(12) 0.03429(12) 0.0332(6) Uani 1 1 d . . . . .
H28A H 0.195553 0.788579 0.027336 0.040 Uiso 1 1 calc R U . . .
H28B H 0.120506 0.786209 0.061545 0.040 Uiso 1 1 calc R U . . .
C29 C 0.11356(16) 0.75478(13) -0.02345(12) 0.0349(6) Uani 1 1 d . . . . .
H29A H 0.069694 0.731986 -0.016489 0.042 Uiso 1 1 calc R U . . .
H29B H 0.144934 0.733164 -0.050554 0.042 Uiso 1 1 calc R U . . .
C30 C 0.0935(2) 0.81153(15) -0.05104(16) 0.0535(9) Uani 1 1 d . . . . .
H30A H 0.060240 0.831763 -0.025087 0.080 Uiso 1 1 calc R U . . .
H30B H 0.070500 0.804981 -0.089497 0.080 Uiso 1 1 calc R U . . .
H30C H 0.136945 0.834514 -0.056378 0.080 Uiso 1 1 calc R U . . .
C31 C -0.07013(15) 0.82328(17) 0.29659(14) 0.0493(9) Uani 1 1 d . . . . .
H31A H -0.094648 0.859189 0.307426 0.059 Uiso 1 1 calc R U . . .
H31B H -0.072157 0.797009 0.330759 0.059 Uiso 1 1 calc R U . . .
C32 C -0.10616(17) 0.79696(16) 0.24426(18) 0.0515(8) Uani 1 1 d . . . . .
H32A H -0.156507 0.787960 0.254429 0.062 Uiso 1 1 calc R U . . .
H32B H -0.081723 0.760681 0.234657 0.062 Uiso 1 1 calc R U . . .
C33 C -0.10560(19) 0.83490(19) 0.19060(15) 0.0548(9) Uani 1 1 d . . . . .
H33A H -0.130115 0.870781 0.199652 0.082 Uiso 1 1 calc R U . . .
H33B H -0.130447 0.815765 0.157859 0.082 Uiso 1 1 calc R U . . .
H33C H -0.055874 0.842848 0.179377 0.082 Uiso 1 1 calc R U . . .
C34 C 0.0667(3) 0.93631(13) 0.35768(17) 0.0814(17) Uani 1 1 d . U . . .
H34A H 0.035568 0.944027 0.322973 0.098 Uiso 1 1 calc R U . . .
H34B H 0.116601 0.946986 0.347729 0.098 Uiso 1 1 calc R U . . .
C35 C 0.0414(3) 0.96965(15) 0.41026(19) 0.0862(17) Uani 1 1 d . U . . .
H35A H 0.046933 1.010867 0.402063 0.103 Uiso 1 1 calc R U . . .
H35B H 0.072097 0.960227 0.444783 0.103 Uiso 1 1 calc R U . . .
C36 C -0.0356(3) 0.9576(2) 0.4252(2) 0.105(2) Uani 1 1 d . U . . .
H36A H -0.066145 0.965755 0.390803 0.158 Uiso 1 1 calc R U . . .
H36B H -0.050207 0.981694 0.458370 0.158 Uiso 1 1 calc R U . . .
H36C H -0.040756 0.917378 0.436197 0.158 Uiso 1 1 calc R U . . .
C37 C 0.22922(13) 0.53562(10) 0.38511(11) 0.0224(5) Uani 1 1 d . . . . .
C38 C 0.19543(13) 0.50207(10) 0.41551(11) 0.0232(5) Uani 1 1 d . . . . .
C39 C 0.15965(14) 0.45917(11) 0.44983(11) 0.0261(5) Uani 1 1 d . . . . .
C40 C 0.10798(17) 0.47457(12) 0.49118(13) 0.0379(7) Uani 1 1 d . . . . .
H40 H 0.096240 0.513587 0.496804 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0737(2) 0.43279(15) 0.52419(16) 0.0505(9) Uani 1 1 d . . . . .
H41 H 0.038352 0.443276 0.552262 0.061 Uiso 1 1 calc R U . . .
C42 C 0.09087(19) 0.37613(14) 0.51620(16) 0.0502(8) Uani 1 1 d . . . . .
H42 H 0.067797 0.347753 0.539212 0.060 Uiso 1 1 calc R U . . .
C43 C 0.14140(18) 0.36044(13) 0.47498(16) 0.0455(8) Uani 1 1 d . . . . .
H43 H 0.152463 0.321293 0.469355 0.055 Uiso 1 1 calc R U . . .
C44 C 0.17603(16) 0.40153(12) 0.44179(14) 0.0351(6) Uani 1 1 d . . . . .
H44 H 0.210912 0.390572 0.413552 0.042 Uiso 1 1 calc R U . . .
C45 C 0.24306(13) 0.79773(10) 0.42368(10) 0.0214(5) Uani 1 1 d . . . . .
C46 C 0.24171(13) 0.84829(11) 0.43619(11) 0.0245(5) Uani 1 1 d D . . . .
C47 C 0.2465(3) 0.90601(12) 0.4588(2) 0.0384(10) Uani 0.65 1 d DG . P B 1
C48 C 0.2270(4) 0.9159(2) 0.5171(2) 0.0446(14) Uani 0.65 1 d G . P B 1
H48 H 0.207409 0.885959 0.540119 0.054 Uiso 0.65 1 calc R U P B 1
C49 C 0.2363(4) 0.9697(3) 0.5417(2) 0.0842(16) Uani 0.65 1 d G . P B 1
H49 H 0.223032 0.976532 0.581536 0.101 Uiso 0.65 1 calc R U P B 1
C50 C 0.2650(3) 1.01361(19) 0.5080(3) 0.105(3) Uani 0.65 1 d G . P B 1
H50 H 0.271386 1.050383 0.524854 0.125 Uiso 0.65 1 calc R U P B 1
C51 C 0.2845(3) 1.00368(14) 0.4498(3) 0.103(2) Uani 0.65 1 d G . P B 1
H51 H 0.304117 1.033662 0.426754 0.124 Uiso 0.65 1 calc R U P B 1
C52 C 0.2752(3) 0.94988(16) 0.4252(2) 0.0646(16) Uani 0.65 1 d G . P B 1
H52 H 0.288494 0.943088 0.385336 0.078 Uiso 0.65 1 calc R U P B 1
C47B C 0.2351(7) 0.9041(2) 0.4611(5) 0.0384(10) Uani 0.35 1 d DG . P B 2
C48B C 0.2418(9) 0.9121(4) 0.5217(4) 0.0446(14) Uani 0.35 1 d G . P B 2
H48B H 0.252480 0.880743 0.546755 0.054 Uiso 0.35 1 calc R U P B 2
C49B C 0.2328(8) 0.9662(5) 0.5457(4) 0.0842(16) Uani 0.35 1 d G . P B 2
H49B H 0.237324 0.971736 0.587116 0.101 Uiso 0.35 1 calc R U P B 2
C50B C 0.2171(6) 1.0122(4) 0.5090(5) 0.105(3) Uani 0.35 1 d G . P B 2
H50B H 0.210976 1.049096 0.525429 0.125 Uiso 0.35 1 calc R U P B 2
C51B C 0.2105(6) 1.0041(2) 0.4484(5) 0.103(2) Uani 0.35 1 d G . P B 2
H51B H 0.199782 1.035463 0.423380 0.124 Uiso 0.35 1 calc R U P B 2
C52B C 0.2195(5) 0.9500(3) 0.4244(4) 0.0646(16) Uani 0.35 1 d G . P B 2
H52B H 0.214938 0.944471 0.383017 0.078 Uiso 0.35 1 calc R U P B 2
C53 C 0.40486(14) 0.68918(11) 0.22114(12) 0.0283(5) Uani 1 1 d . . . . .
C54 C 0.43906(14) 0.68943(11) 0.17580(11) 0.0271(5) Uani 1 1 d . . . . .
C55 C 0.47982(14) 0.68515(12) 0.12243(11) 0.0284(5) Uani 1 1 d . . . . .
C56 C 0.49044(15) 0.73246(13) 0.08619(12) 0.0331(6) Uani 1 1 d . . . . .
H56 H 0.472381 0.768763 0.097255 0.040 Uiso 1 1 calc R U . . .
C57 C 0.52777(17) 0.72580(14) 0.03371(13) 0.0394(7) Uani 1 1 d . . . . .
H57 H 0.534830 0.757801 0.008701 0.047 Uiso 1 1 calc R U . . .
C58 C 0.55460(17) 0.67366(15) 0.01746(13) 0.0419(7) Uani 1 1 d . . . . .
H58 H 0.579361 0.669585 -0.018847 0.050 Uiso 1 1 calc R U . . .
C59 C 0.54557(19) 0.62740(15) 0.05382(14) 0.0459(8) Uani 1 1 d . . . . .
H59 H 0.565154 0.591527 0.043001 0.055 Uiso 1 1 calc R U . . .
C60 C 0.50811(18) 0.63269(13) 0.10613(13) 0.0392(7) Uani 1 1 d . . . . .
H60 H 0.501726 0.600435 0.130909 0.047 Uiso 1 1 calc R U . . .
C61 C 0.08154(14) 0.70012(10) 0.21237(11) 0.0244(5) Uani 1 1 d . . . . .
C62 C 0.04148(14) 0.68920(10) 0.17109(11) 0.0247(5) Uani 1 1 d . . . . .
C63 C -0.00598(14) 0.67982(12) 0.12215(11) 0.0269(5) Uani 1 1 d . . . . .
C64 C -0.02892(15) 0.72546(13) 0.08793(12) 0.0347(6) Uani 1 1 d . . . . .
H64 H -0.014294 0.763106 0.097715 0.042 Uiso 1 1 calc R U . . .
C65 C -0.07329(17) 0.71603(17) 0.03936(14) 0.0464(8) Uani 1 1 d . . . . .
H65 H -0.088292 0.747192 0.015492 0.056 Uiso 1 1 calc R U . . .
C66 C -0.09555(17) 0.66168(17) 0.02574(13) 0.0478(8) Uani 1 1 d . . . . .
H66 H -0.125215 0.655442 -0.007945 0.057 Uiso 1 1 calc R U . . .
C67 C -0.07534(19) 0.61652(16) 0.06030(14) 0.0492(8) Uani 1 1 d . . . . .
H67 H -0.092179 0.579293 0.051216 0.059 Uiso 1 1 calc R U . . .
C68 C -0.03035(17) 0.62498(13) 0.10855(13) 0.0395(7) Uani 1 1 d . . . . .
H68 H -0.016100 0.593544 0.132338 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24071(3) 0.67907(2) 0.31193(2) 0.02291(11) Uani 1 1 d . . . . .
Cu1 Cu 0.23637(2) 0.55036(2) 0.29883(2) 0.02600(7) Uani 1 1 d . . . . .
Cu2 Cu 0.30739(2) 0.59240(2) 0.38912(2) 0.02616(7) Uani 1 1 d . . . . .
Cu3 Cu 0.15399(2) 0.59669(2) 0.40071(2) 0.02718(7) Uani 1 1 d . . . . .
Cu4 Cu 0.17068(2) 0.73651(2) 0.41550(2) 0.02423(7) Uani 1 1 d . . . . .
Cu5 Cu 0.08925(2) 0.69084(2) 0.29832(2) 0.02712(7) Uani 1 1 d . . . . .
Cu6 Cu 0.14709(2) 0.63160(2) 0.20161(2) 0.03199(8) Uani 1 1 d . . . . .
Cu7 Cu 0.32375(2) 0.63250(2) 0.21032(2) 0.04612(10) Uani 1 1 d . . . . .
Cu8 Cu 0.39989(2) 0.67788(2) 0.30600(2) 0.02967(7) Uani 1 1 d . . . . .
Cu9 Cu 0.30872(2) 0.73240(2) 0.41399(2) 0.02527(7) Uani 1 1 d . . . . .
Cu10 Cu 0.24738(2) 0.82106(2) 0.33682(2) 0.02764(7) Uani 1 1 d . . . . .
Cu11 Cu 0.15880(2) 0.75737(2) 0.22315(2) 0.02624(7) Uani 1 1 d . . . . .
Cu12 Cu 0.33355(2) 0.75283(2) 0.22431(2) 0.03819(9) Uani 1 1 d . . . . .
F1 F 0.76328(16) 0.47063(11) 0.26874(11) 0.0825(8) Uani 1 1 d . . . . .
F2 F 0.78074(17) 0.49198(11) 0.17704(11) 0.0836(8) Uani 1 1 d . . . . .
F3 F 0.85271(13) 0.42857(11) 0.22166(12) 0.0741(7) Uani 1 1 d . . . . .
F4 F 0.77985(19) 0.39839(14) 0.15156(14) 0.1074(11) Uani 1 1 d . . . . .
F5 F 0.75871(18) 0.37712(11) 0.24651(17) 0.1083(12) Uani 1 1 d . . . . .
F6 F 0.68672(14) 0.43892(13) 0.1981(2) 0.1433(18) Uani 1 1 d . . . . .
O1 O 0.42671(10) 0.47229(7) 0.31328(8) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.48333(9) 0.53837(8) 0.24504(8) 0.0266(4) Uani 1 1 d . . . . .
O3 O 0.04134(9) 0.49319(7) 0.32853(7) 0.0227(3) Uani 1 1 d . . . . .
O4 O -0.01323(9) 0.55340(8) 0.24606(8) 0.0262(4) Uani 1 1 d . . . . .
O5 O 0.23105(9) 0.58838(7) 0.54833(8) 0.0261(4) Uani 1 1 d . . . . .
O6 O 0.25396(10) 0.69431(8) 0.56721(7) 0.0282(4) Uani 1 1 d . . . . .
O7 O 0.43520(12) 0.86416(8) 0.38116(8) 0.0362(5) Uani 1 1 d . . . . .
O8 O 0.49380(10) 0.81991(9) 0.29154(8) 0.0336(4) Uani 1 1 d . . . . .
O9 O 0.30934(10) 0.71443(8) 0.05957(8) 0.0289(4) Uani 1 1 d D . . . .
O10 O 0.17296(10) 0.71101(8) 0.06081(8) 0.0289(4) Uani 1 1 d . . . . .
O11 O 0.00496(10) 0.83485(9) 0.28104(8) 0.0364(5) Uani 1 1 d . . . . .
O12 O 0.06296(12) 0.87572(7) 0.37404(8) 0.0365(5) Uani 1 1 d . . . . .
P1 P 0.41660(3) 0.53402(3) 0.28691(3) 0.02095(12) Uani 1 1 d . . . . .
P2 P 0.05227(3) 0.54814(2) 0.28995(3) 0.01776(11) Uani 1 1 d . . . . .
P3 P 0.24039(3) 0.64809(3) 0.51788(2) 0.01862(11) Uani 1 1 d . . . . .
P4 P 0.42583(3) 0.81728(3) 0.33232(3) 0.02080(12) Uani 1 1 d . . . . .
P5 P 0.24249(3) 0.70765(3) 0.10116(3) 0.02133(12) Uani 1 1 d . . . . .
P6 P 0.06915(3) 0.82816(3) 0.32527(3) 0.02117(12) Uani 1 1 d . . . . .
P7 P 0.76912(5) 0.43391(4) 0.20974(4) 0.0450(2) Uani 1 1 d . . . . .
S1 S 0.32956(3) 0.53762(2) 0.23432(3) 0.02205(12) Uani 1 1 d . . . . .
S2 S 0.42283(3) 0.59202(3) 0.35262(3) 0.02373(12) Uani 1 1 d . . . . .
S3 S 0.13822(3) 0.54095(2) 0.23685(3) 0.02034(11) Uani 1 1 d . . . . .
S4 S 0.05108(3) 0.61155(2) 0.34940(3) 0.01958(11) Uani 1 1 d . . . . .
S5 S 0.14620(3) 0.66065(2) 0.47574(2) 0.01922(11) Uani 1 1 d . . . . .
S6 S 0.33001(3) 0.65093(2) 0.46912(2) 0.01978(11) Uani 1 1 d . . . . .
S7 S 0.42312(3) 0.74378(2) 0.37794(3) 0.02015(11) Uani 1 1 d . . . . .
S8 S 0.34394(3) 0.83536(2) 0.27742(2) 0.02139(11) Uani 1 1 d . . . . .
S9 S 0.23973(4) 0.62958(3) 0.13654(3) 0.02590(13) Uani 1 1 d . . . . .
S10 S 0.24756(3) 0.77548(2) 0.15561(2) 0.02159(12) Uani 1 1 d . . . . .
S11 S 0.06170(3) 0.75505(2) 0.37109(2) 0.01887(11) Uani 1 1 d . . . . .
S12 S 0.15515(3) 0.84180(2) 0.27422(2) 0.02064(11) Uani 1 1 d . . . . .


_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
C1 O1 1.456(3) . ?
C1 C2 1.495(4) . ?
C2 C3 1.502(5) . ?
C4 O2 1.475(3) . ?
C4 C5 1.499(4) . ?
C5 C6 1.484(5) . ?
C7 O3 1.470(3) . ?
C7 C8 1.499(4) . ?
C8 C9 1.508(5) . ?
C10 O4 1.473(3) . ?
C10 C11 1.503(4) . ?
C11 C12 1.519(5) . ?
C13 O5 1.471(3) . ?
C13 C14 1.495(5) . ?
C14 C15 1.495(6) . ?
C16 O6 1.461(3) . ?
C16 C17 1.499(4) . ?
C17 C18 1.506(5) . ?
C19 O7 1.471(4) . ?
C19 C20 1.517(5) . ?
C20 C21 1.496(9) . ?
C22 O8 1.469(3) . ?
C22 C23 1.483(5) . ?
C23 C24 1.525(5) . ?
C25 O9 1.485(10) . ?
C25 C26 1.523(13) . ?
C26 C27 1.502(17) . ?
C25B O9 1.474(11) . ?
C25B C26B 1.510(16) . ?
C26B C27B 1.499(15) . ?
C28 O10 1.455(3) . ?
C28 C29 1.508(4) . ?
C29 C30 1.516(4) . ?
C31 O11 1.470(3) . ?
C31 C32 1.491(5) . ?
C32 C33 1.506(5) . ?
C34 O12 1.471(3) . ?
C34 C35 1.503(5) . ?
C35 C36 1.504(8) . ?
C37 C38 1.223(3) . ?
C37 Cu2 1.975(2) . ?
C37 Cu1 1.989(2) . ?
C37 Cu3 2.037(2) . ?
C38 C39 1.438(3) . ?
C38 Cu3 2.373(2) . ?
C39 C40 1.395(4) . ?
C39 C44 1.398(4) . ?
C40 C41 1.391(4) . ?
C41 C42 1.380(5) . ?
C42 C43 1.380(5) . ?
C43 C44 1.384(4) . ?
C45 C46 1.220(3) . ?
C45 Cu9 1.974(2) . ?
C45 Cu4 1.978(2) . ?
C45 Cu10 2.043(2) . ?
C46 C47B 1.430(7) . ?
C46 C47 1.450(4) . ?
C46 Cu10 2.341(2) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C52B 1.3900 . ?
C48B C49B 1.3900 . ?
C49B C50B 1.3900 . ?
C50B C51B 1.3900 . ?
C51B C52B 1.3900 . ?
C53 C54 1.212(4) . ?
C53 Cu8 1.942(3) . ?
C53 Cu12 2.000(3) . ?
C53 Cu7 2.026(3) . ?
C54 C55 1.435(4) . ?
C55 C60 1.390(4) . ?
C55 C56 1.395(4) . ?
C56 C57 1.390(4) . ?
C57 C58 1.373(5) . ?
C58 C59 1.373(5) . ?
C59 C60 1.384(4) . ?
C61 C62 1.219(4) . ?
C61 Cu5 1.962(2) . ?
C61 Cu11 1.982(3) . ?
C61 Cu6 2.034(2) . ?
C62 C63 1.430(3) . ?
C62 Cu6 2.481(3) . ?
C63 C64 1.387(4) . ?
C63 C68 1.398(4) . ?
C64 C65 1.389(4) . ?
C65 C66 1.375(5) . ?
C66 C67 1.368(5) . ?
C67 C68 1.386(4) . ?
Cu1 S1 2.2956(7) . ?
Cu1 S3 2.3073(7) . ?
Cu1 Cu2 2.6197(5) . ?
Cu1 Cu3 2.9837(5) . ?
Cu2 S2 2.3089(7) . ?
Cu2 S6 2.3091(7) . ?
Cu2 Cu3 2.8728(5) . ?
Cu3 S4 2.2613(7) . ?
Cu3 S5 2.2719(7) . ?
Cu4 S5 2.2899(7) . ?
Cu4 S11 2.3004(7) . ?
Cu4 Cu9 2.5734(5) . ?
Cu4 Cu10 3.0304(5) . ?
Cu5 S11 2.2930(6) . ?
Cu5 S4 2.3052(7) . ?
Cu5 Cu11 2.6534(5) . ?
Cu5 Cu6 2.8138(5) . ?
Cu6 S9 2.2769(7) . ?
Cu6 S3 2.2778(7) . ?
Cu6 Cu11 2.9984(5) . ?
Cu7 S9 2.2820(8) . ?
Cu7 S1 2.2939(7) . ?
Cu7 Cu8 2.7916(6) . ?
Cu7 Cu12 2.8465(6) . ?
Cu8 S7 2.2848(7) . ?
Cu8 S2 2.3126(7) . ?
Cu8 Cu12 2.8298(5) . ?
Cu9 S7 2.3026(7) . ?
Cu9 S6 2.3153(7) . ?
Cu9 Cu10 2.9422(5) . ?
Cu10 S12 2.2721(7) . ?
Cu10 S8 2.2778(7) . ?
Cu11 S12 2.2948(7) . ?
Cu11 S10 2.2991(7) . ?
Cu12 S8 2.2868(7) . ?
Cu12 S10 2.2872(7) . ?
F1 P7 1.594(3) . ?
F2 P7 1.566(2) . ?
F3 P7 1.583(2) . ?
F4 P7 1.572(3) . ?
F5 P7 1.584(3) . ?
F6 P7 1.560(3) . ?
O1 P1 1.5772(18) . ?
O2 P1 1.5715(17) . ?
O3 P2 1.5713(17) . ?
O4 P2 1.5729(18) . ?
O5 P3 1.5717(17) . ?
O6 P3 1.5757(18) . ?
O7 P4 1.5685(19) . ?
O8 P4 1.5731(19) . ?
O9 P5 1.5742(18) . ?
O10 P5 1.5816(19) . ?
O11 P6 1.5622(19) . ?
O12 P6 1.5744(19) . ?
P1 S1 2.0064(9) . ?
P1 S2 2.0188(9) . ?
P2 S4 2.0062(8) . ?
P2 S3 2.0157(8) . ?
P3 S6 2.0085(8) . ?
P3 S5 2.0128(9) . ?
P4 S8 2.0061(9) . ?
P4 S7 2.0107(8) . ?
P5 S9 1.9999(9) . ?
P5 S10 2.0148(8) . ?
P6 S12 2.0073(9) . ?
P6 S11 2.0098(8) . ?

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
O1 C1 C2 107.7(2) . . ?
C1 C2 C3 113.9(3) . . ?
O2 C4 C5 108.5(2) . . ?
C6 C5 C4 112.9(3) . . ?
O3 C7 C8 107.6(2) . . ?
C7 C8 C9 112.0(3) . . ?
O4 C10 C11 110.8(2) . . ?
C10 C11 C12 109.8(3) . . ?
O5 C13 C14 108.7(3) . . ?
C15 C14 C13 112.4(3) . . ?
O6 C16 C17 108.9(2) . . ?
C16 C17 C18 114.6(3) . . ?
O7 C19 C20 108.0(3) . . ?
C21 C20 C19 115.5(5) . . ?
O8 C22 C23 108.8(3) . . ?
C22 C23 C24 110.4(3) . . ?
O9 C25 C26 109.6(9) . . ?
C27 C26 C25 112.1(13) . . ?
O9 C25B C26B 108.5(11) . . ?
C27B C26B C25B 115.5(17) . . ?
O10 C28 C29 109.9(2) . . ?
C28 C29 C30 109.3(2) . . ?
O11 C31 C32 108.1(3) . . ?
C31 C32 C33 113.0(3) . . ?
O12 C34 C35 106.7(3) . . ?
C34 C35 C36 112.6(5) . . ?
C38 C37 Cu2 142.2(2) . . ?
C38 C37 Cu1 134.6(2) . . ?
Cu2 C37 Cu1 82.73(9) . . ?
C38 C37 Cu3 89.88(17) . . ?
Cu2 C37 Cu3 91.45(10) . . ?
Cu1 C37 Cu3 95.66(10) . . ?
C37 C38 C39 175.4(3) . . ?
C37 C38 Cu3 59.11(15) . . ?
C39 C38 Cu3 125.42(17) . . ?
C40 C39 C44 119.3(2) . . ?
C40 C39 C38 120.4(2) . . ?
C44 C39 C38 120.3(2) . . ?
C41 C40 C39 120.0(3) . . ?
C42 C41 C40 120.0(3) . . ?
C41 C42 C43 120.4(3) . . ?
C42 C43 C44 120.2(3) . . ?
C43 C44 C39 120.0(3) . . ?
C46 C45 Cu9 142.6(2) . . ?
C46 C45 Cu4 135.5(2) . . ?
Cu9 C45 Cu4 81.27(9) . . ?
C46 C45 Cu10 87.93(17) . . ?
Cu9 C45 Cu10 94.17(10) . . ?
Cu4 C45 Cu10 97.81(10) . . ?
C45 C46 C47B 169.4(5) . . ?
C45 C46 C47 171.3(3) . . ?
C45 C46 Cu10 60.69(15) . . ?
C47B C46 Cu10 129.3(4) . . ?
C47 C46 Cu10 126.2(3) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 118.4(4) . . ?
C52 C47 C46 121.4(4) . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C48B C47B C52B 120.0 . . ?
C48B C47B C46 120.5(7) . . ?
C52B C47B C46 119.5(7) . . ?
C49B C48B C47B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C51B C50B C49B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C51B C52B C47B 120.0 . . ?
C54 C53 Cu8 150.2(2) . . ?
C54 C53 Cu12 112.3(2) . . ?
Cu8 C53 Cu12 91.73(11) . . ?
C54 C53 Cu7 107.3(2) . . ?
Cu8 C53 Cu7 89.39(10) . . ?
Cu12 C53 Cu7 89.97(11) . . ?
C53 C54 C55 175.7(3) . . ?
C60 C55 C56 119.5(2) . . ?
C60 C55 C54 119.3(2) . . ?
C56 C55 C54 121.2(3) . . ?
C57 C56 C55 119.1(3) . . ?
C58 C57 C56 121.0(3) . . ?
C57 C58 C59 119.8(3) . . ?
C58 C59 C60 120.4(3) . . ?
C59 C60 C55 120.1(3) . . ?
C62 C61 Cu5 141.0(2) . . ?
C62 C61 Cu11 132.6(2) . . ?
Cu5 C61 Cu11 84.55(10) . . ?
C62 C61 Cu6 96.13(18) . . ?
Cu5 C61 Cu6 89.49(10) . . ?
Cu11 C61 Cu6 96.57(11) . . ?
C61 C62 C63 176.7(3) . . ?
C61 C62 Cu6 54.62(15) . . ?
C63 C62 Cu6 128.09(18) . . ?
C64 C63 C68 119.3(3) . . ?
C64 C63 C62 120.0(3) . . ?
C68 C63 C62 120.7(2) . . ?
C63 C64 C65 119.9(3) . . ?
C66 C65 C64 120.1(3) . . ?
C67 C66 C65 120.6(3) . . ?
C66 C67 C68 120.1(3) . . ?
C67 C68 C63 119.9(3) . . ?
C37 Cu1 S1 131.15(7) . . ?
C37 Cu1 S3 121.49(7) . . ?
S1 Cu1 S3 101.55(3) . . ?
C37 Cu1 Cu2 48.41(7) . . ?
S1 Cu1 Cu2 99.52(2) . . ?
S3 Cu1 Cu2 154.71(2) . . ?
C37 Cu1 Cu3 42.79(7) . . ?
S1 Cu1 Cu3 159.10(2) . . ?
S3 Cu1 Cu3 95.470(19) . . ?
Cu2 Cu1 Cu3 61.279(13) . . ?
C37 Cu2 S2 131.99(7) . . ?
C37 Cu2 S6 124.58(7) . . ?
S2 Cu2 S6 96.75(2) . . ?
C37 Cu2 Cu1 48.86(7) . . ?
S2 Cu2 Cu1 100.71(2) . . ?
S6 Cu2 Cu1 157.54(2) . . ?
C37 Cu2 Cu3 45.13(7) . . ?
S2 Cu2 Cu3 164.17(2) . . ?
S6 Cu2 Cu3 94.805(18) . . ?
Cu1 Cu2 Cu3 65.620(12) . . ?
C37 Cu3 S4 126.95(7) . . ?
C37 Cu3 S5 129.93(7) . . ?
S4 Cu3 S5 102.94(2) . . ?
C37 Cu3 C38 31.01(9) . . ?
S4 Cu3 C38 119.37(6) . . ?
S5 Cu3 C38 122.32(6) . . ?
C37 Cu3 Cu2 43.41(7) . . ?
S4 Cu3 Cu2 142.99(2) . . ?
S5 Cu3 Cu2 99.212(19) . . ?
C38 Cu3 Cu2 69.96(6) . . ?
C37 Cu3 Cu1 41.56(7) . . ?
S4 Cu3 Cu1 95.61(2) . . ?
S5 Cu3 Cu1 148.68(2) . . ?
C38 Cu3 Cu1 66.42(6) . . ?
Cu2 Cu3 Cu1 53.101(11) . . ?
C45 Cu4 S5 130.33(7) . . ?
C45 Cu4 S11 120.16(7) . . ?
S5 Cu4 S11 103.21(2) . . ?
C45 Cu4 Cu9 49.30(7) . . ?
S5 Cu4 Cu9 100.477(19) . . ?
S11 Cu4 Cu9 151.64(2) . . ?
C45 Cu4 Cu10 41.91(7) . . ?
S5 Cu4 Cu10 162.82(2) . . ?
S11 Cu4 Cu10 92.150(19) . . ?
Cu9 Cu4 Cu10 62.717(12) . . ?
C61 Cu5 S11 128.63(7) . . ?
C61 Cu5 S4 124.49(7) . . ?
S11 Cu5 S4 95.65(2) . . ?
C61 Cu5 Cu11 48.05(7) . . ?
S11 Cu5 Cu11 100.77(2) . . ?
S4 Cu5 Cu11 161.80(2) . . ?
C61 Cu5 Cu6 46.30(7) . . ?
S11 Cu5 Cu6 166.46(2) . . ?
S4 Cu5 Cu6 96.47(2) . . ?
Cu11 Cu5 Cu6 66.444(14) . . ?
C61 Cu6 S9 123.51(7) . . ?
C61 Cu6 S3 130.60(7) . . ?
S9 Cu6 S3 105.32(2) . . ?
C61 Cu6 C62 29.25(9) . . ?
S9 Cu6 C62 115.73(6) . . ?
S3 Cu6 C62 123.15(6) . . ?
C61 Cu6 Cu5 44.21(7) . . ?
S9 Cu6 Cu5 144.05(2) . . ?
S3 Cu6 Cu5 99.18(2) . . ?
C62 Cu6 Cu5 68.93(6) . . ?
C61 Cu6 Cu11 41.06(7) . . ?
S9 Cu6 Cu11 94.077(19) . . ?
S3 Cu6 Cu11 150.14(2) . . ?
C62 Cu6 Cu11 64.27(6) . . ?
Cu5 Cu6 Cu11 54.213(11) . . ?
C53 Cu7 S9 127.97(8) . . ?
C53 Cu7 S1 125.05(8) . . ?
S9 Cu7 S1 100.09(3) . . ?
C53 Cu7 Cu8 44.08(8) . . ?
S9 Cu7 Cu8 157.14(2) . . ?
S1 Cu7 Cu8 99.41(2) . . ?
C53 Cu7 Cu12 44.65(8) . . ?
S9 Cu7 Cu12 98.88(2) . . ?
S1 Cu7 Cu12 158.95(3) . . ?
Cu8 Cu7 Cu12 60.243(13) . . ?
C53 Cu8 S7 127.05(8) . . ?
C53 Cu8 S2 124.08(8) . . ?
S7 Cu8 S2 103.34(3) . . ?
C53 Cu8 Cu7 46.53(8) . . ?
S7 Cu8 Cu7 154.66(2) . . ?
S2 Cu8 Cu7 96.50(2) . . ?
C53 Cu8 Cu12 44.95(8) . . ?
S7 Cu8 Cu12 97.18(2) . . ?
S2 Cu8 Cu12 156.64(2) . . ?
Cu7 Cu8 Cu12 60.839(14) . . ?
C45 Cu9 S7 121.66(7) . . ?
C45 Cu9 S6 133.24(7) . . ?
S7 Cu9 S6 97.55(2) . . ?
C45 Cu9 Cu4 49.43(7) . . ?
S7 Cu9 Cu4 158.04(2) . . ?
S6 Cu9 Cu4 101.022(19) . . ?
C45 Cu9 Cu10 43.83(7) . . ?
S7 Cu9 Cu10 93.671(19) . . ?
S6 Cu9 Cu10 165.46(2) . . ?
Cu4 Cu9 Cu10 66.264(12) . . ?
C45 Cu10 S12 128.53(7) . . ?
C45 Cu10 S8 130.09(7) . . ?
S12 Cu10 S8 101.36(3) . . ?
C45 Cu10 C46 31.38(9) . . ?
S12 Cu10 C46 120.12(6) . . ?
S8 Cu10 C46 124.60(7) . . ?
C45 Cu10 Cu9 42.00(7) . . ?
S12 Cu10 Cu9 144.15(2) . . ?
S8 Cu10 Cu9 98.61(2) . . ?
C46 Cu10 Cu9 69.05(6) . . ?
C45 Cu10 Cu4 40.28(7) . . ?
S12 Cu10 Cu4 98.58(2) . . ?
S8 Cu10 Cu4 145.16(2) . . ?
C46 Cu10 Cu4 65.76(6) . . ?
Cu9 Cu10 Cu4 51.019(11) . . ?
C61 Cu11 S12 128.53(7) . . ?
C61 Cu11 S10 124.62(7) . . ?
S12 Cu11 S10 101.50(2) . . ?
C61 Cu11 Cu5 47.40(7) . . ?
S12 Cu11 Cu5 99.70(2) . . ?
S10 Cu11 Cu5 153.09(2) . . ?
C61 Cu11 Cu6 42.38(7) . . ?
S12 Cu11 Cu6 158.28(2) . . ?
S10 Cu11 Cu6 97.217(19) . . ?
Cu5 Cu11 Cu6 59.343(12) . . ?
C53 Cu12 S8 126.67(8) . . ?
C53 Cu12 S10 127.67(8) . . ?
S8 Cu12 S10 102.54(3) . . ?
C53 Cu12 Cu8 43.31(8) . . ?
S8 Cu12 Cu8 98.48(2) . . ?
S10 Cu12 Cu8 152.78(2) . . ?
C53 Cu12 Cu7 45.38(7) . . ?
S8 Cu12 Cu7 154.61(2) . . ?
S10 Cu12 Cu7 96.36(2) . . ?
Cu8 Cu12 Cu7 58.918(14) . . ?
C1 O1 P1 123.71(16) . . ?
C4 O2 P1 119.76(17) . . ?
C7 O3 P2 120.97(15) . . ?
C10 O4 P2 119.16(17) . . ?
C13 O5 P3 121.25(17) . . ?
C16 O6 P3 122.59(17) . . ?
C19 O7 P4 120.0(2) . . ?
C22 O8 P4 120.77(17) . . ?
C25B O9 P5 120.3(10) . . ?
C25 O9 P5 123.4(8) . . ?
C28 O10 P5 119.70(16) . . ?
C31 O11 P6 123.59(17) . . ?
C34 O12 P6 120.30(18) . . ?
O2 P1 O1 101.25(10) . . ?
O2 P1 S1 106.18(8) . . ?
O1 P1 S1 110.92(8) . . ?
O2 P1 S2 111.03(8) . . ?
O1 P1 S2 109.50(8) . . ?
S1 P1 S2 116.80(4) . . ?
O3 P2 O4 108.21(10) . . ?
O3 P2 S4 103.51(7) . . ?
O4 P2 S4 110.70(7) . . ?
O3 P2 S3 111.67(7) . . ?
O4 P2 S3 104.22(7) . . ?
S4 P2 S3 118.32(4) . . ?
O5 P3 O6 108.68(10) . . ?
O5 P3 S6 111.44(7) . . ?
O6 P3 S6 103.70(7) . . ?
O5 P3 S5 103.86(7) . . ?
O6 P3 S5 111.72(8) . . ?
S6 P3 S5 117.37(4) . . ?
O7 P4 O8 107.46(11) . . ?
O7 P4 S8 111.64(9) . . ?
O8 P4 S8 103.87(8) . . ?
O7 P4 S7 104.03(7) . . ?
O8 P4 S7 110.99(8) . . ?
S8 P4 S7 118.54(4) . . ?
O9 P5 O10 107.31(10) . . ?
O9 P5 S9 110.78(8) . . ?
O10 P5 S9 104.70(8) . . ?
O9 P5 S10 104.60(7) . . ?
O10 P5 S10 110.40(8) . . ?
S9 P5 S10 118.66(4) . . ?
O11 P6 O12 108.60(12) . . ?
O11 P6 S12 103.02(8) . . ?
O12 P6 S12 110.69(9) . . ?
O11 P6 S11 111.17(9) . . ?
O12 P6 S11 103.73(7) . . ?
S12 P6 S11 119.43(4) . . ?
F6 P7 F2 89.64(19) . . ?
F6 P7 F4 91.7(2) . . ?
F2 P7 F4 92.66(18) . . ?
F6 P7 F3 179.8(2) . . ?
F2 P7 F3 90.60(16) . . ?
F4 P7 F3 88.30(16) . . ?
F6 P7 F5 91.6(2) . . ?
F2 P7 F5 176.44(19) . . ?
F4 P7 F5 90.6(2) . . ?
F3 P7 F5 88.15(17) . . ?
F6 P7 F1 91.6(2) . . ?
F2 P7 F1 86.35(15) . . ?
F4 P7 F1 176.57(18) . . ?
F3 P7 F1 88.43(15) . . ?
F5 P7 F1 90.29(17) . . ?
P1 S1 Cu7 102.59(3) . . ?
P1 S1 Cu1 103.86(3) . . ?
Cu7 S1 Cu1 89.40(2) . . ?
P1 S2 Cu2 102.55(3) . . ?
P1 S2 Cu8 103.97(3) . . ?
Cu2 S2 Cu8 89.45(2) . . ?
P2 S3 Cu6 100.99(3) . . ?
P2 S3 Cu1 104.99(3) . . ?
Cu6 S3 Cu1 93.70(2) . . ?
P2 S4 Cu3 102.53(3) . . ?
P2 S4 Cu5 104.90(3) . . ?
Cu3 S4 Cu5 96.82(2) . . ?
P3 S5 Cu3 101.40(3) . . ?
P3 S5 Cu4 102.68(3) . . ?
Cu3 S5 Cu4 93.10(2) . . ?
P3 S6 Cu2 105.27(3) . . ?
P3 S6 Cu9 100.58(3) . . ?
Cu2 S6 Cu9 92.22(2) . . ?
P4 S7 Cu8 102.68(3) . . ?
P4 S7 Cu9 107.94(3) . . ?
Cu8 S7 Cu9 90.17(2) . . ?
P4 S8 Cu10 101.73(3) . . ?
P4 S8 Cu12 102.00(3) . . ?
Cu10 S8 Cu12 96.97(3) . . ?
P5 S9 Cu6 105.17(3) . . ?
P5 S9 Cu7 104.25(3) . . ?
Cu6 S9 Cu7 92.57(3) . . ?
P5 S10 Cu12 105.19(3) . . ?
P5 S10 Cu11 103.29(3) . . ?
Cu12 S10 Cu11 90.47(3) . . ?
P6 S11 Cu5 99.99(3) . . ?
P6 S11 Cu4 108.85(3) . . ?
Cu5 S11 Cu4 89.35(2) . . ?
P6 S12 Cu10 102.11(3) . . ?
P6 S12 Cu11 100.31(3) . . ?
Cu10 S12 Cu11 96.00(3) . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.078


# start Validation Reply Form
_vrf_PLAT232_1a                  
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cu7      --S9       .       10.8 s.u.
RESPONSE: It is no doubt on atom assignment. The Hirshfeld test difference 
could be resulted from the minor disordered mode. 

;
_vrf_PLAT364_1a                  
;
PROBLEM: Short C(sp3)-C(sp) Bond C53 - C54 . 1.21 Ang.  
RESPONSE: The terminal carbon atom on the alkynyl ligand is not sp3 hybridized. 
Its non-classical bonding to three copper atoms might have caused a 
false alert. 

;

# end Validation Reply Form



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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2169264'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Ag12 Cl F6 O12 P7 S12'
_chemical_formula_weight         3158.91

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'
O O 0.0106 0.0060 '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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.3242(6)
_cell_length_b                   22.8389(6)
_cell_length_c                   23.6053(6)
_cell_angle_alpha                79.8300(6)
_cell_angle_beta                 89.9697(6)
_cell_angle_gamma                63.8667(6)
_cell_volume                     10120.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_F_000             6160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.711
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80345
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.880
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             43760
_reflns_number_gt                37710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+37.5552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43760
_refine_ls_number_parameters     2212
_refine_ls_number_restraints     922
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.12582(2) 1.02211(2) 0.29823(2) 0.02908(6) Uani 1 1 d . . . . .
Ag2 Ag 0.19262(2) 0.87843(2) 0.30679(2) 0.02879(6) Uani 1 1 d . . . . .
Ag3 Ag 0.14855(2) 0.93358(2) 0.41303(2) 0.04319(9) Uani 1 1 d . . . . .
Ag4 Ag 0.37173(2) 0.77243(2) 0.40522(2) 0.02726(6) Uani 1 1 d . . . . .
Ag5 Ag 0.43654(2) 0.83981(2) 0.45960(2) 0.03091(7) Uani 1 1 d . . . . .
Ag6 Ag 0.29628(2) 0.85380(2) 0.49162(2) 0.04207(8) Uani 1 1 d . . . . .
Ag7 Ag 0.20772(2) 1.11115(2) 0.37686(2) 0.03123(7) Uani 1 1 d . . . . .
Ag8 Ag 0.21517(2) 1.02826(2) 0.48710(2) 0.03158(7) Uani 1 1 d . . . . .
Ag9 Ag 0.34610(2) 1.02708(2) 0.44052(2) 0.03311(7) Uani 1 1 d . . . . .
Ag10 Ag 0.34721(2) 0.88631(2) 0.25730(2) 0.03008(6) Uani 1 1 d . . . . .
Ag11 Ag 0.40349(2) 0.95082(2) 0.32437(2) 0.04432(9) Uani 1 1 d . . . . .
Ag12 Ag 0.28157(2) 1.03346(2) 0.24125(2) 0.02968(6) Uani 1 1 d . . . . .
Ag13 Ag 0.05756(2) 0.56163(2) 0.16470(2) 0.03885(8) Uani 1 1 d . . . . .
Ag14 Ag 0.18376(2) 0.47246(2) 0.24505(2) 0.03580(8) Uani 0.92 1 d . . P A 1
Ag15 Ag 0.12785(3) 0.61901(3) 0.22657(2) 0.03586(13) Uani 0.8 1 d . . P A 1
Ag25 Ag 0.2081(2) 0.4767(2) 0.20853(19) 0.03580(8) Uani 0.08 1 d . . P A 2
Ag26 Ag 0.13964(18) 0.60812(16) 0.21192(13) 0.03586(13) Uani 0.2 1 d . . P A 2
Ag16 Ag 0.36446(2) 0.46102(2) 0.20788(2) 0.03112(7) Uani 1 1 d . . . . .
Ag17 Ag 0.36823(2) 0.54357(2) 0.09309(2) 0.04394(9) Uani 1 1 d . . . . .
Ag18 Ag 0.30312(2) 0.60228(2) 0.19743(2) 0.03313(7) Uani 1 1 d . . . . .
Ag19 Ag 0.15497(2) 0.48390(2) 0.04355(2) 0.04379(8) Uani 1 1 d . . . . .
Ag20 Ag 0.29752(2) 0.46470(2) 0.01721(2) 0.03825(8) Uani 1 1 d . . . . .
Ag21 Ag 0.28168(2) 0.38885(2) 0.12273(2) 0.03799(7) Uani 1 1 d . . . . .
Ag22 Ag 0.08497(2) 0.66063(2) 0.02659(2) 0.03875(8) Uani 1 1 d . . . . .
Ag23 Ag 0.23241(2) 0.64055(2) 0.00936(2) 0.04340(9) Uani 1 1 d . . . . .
Ag24 Ag 0.14775(2) 0.72436(2) 0.08810(2) 0.03032(6) Uani 1 1 d . . . . .
C1 C 0.0518(2) 1.0010(2) 0.16357(19) 0.0354(9) Uani 1 1 d . . . . .
H1A H 0.031017 1.050175 0.155008 0.042 Uiso 1 1 calc R U . . .
H1B H 0.058301 0.985695 0.206037 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0043(2) 0.9787(2) 0.1377(2) 0.0373(9) Uani 1 1 d . . . . .
H2A H 0.001406 0.991239 0.095057 0.045 Uiso 1 1 calc R U . . .
H2B H -0.043349 1.002383 0.149975 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0278(4) 0.9056(3) 0.1543(4) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.072833 0.881883 0.138896 0.124 Uiso 1 1 calc R U . . .
H3B H -0.007217 0.894568 0.138403 0.124 Uiso 1 1 calc R U . . .
H3C H 0.033049 0.892434 0.196499 0.124 Uiso 1 1 calc R U . . .
C4 C 0.2962(2) 0.9411(2) 0.09710(17) 0.0312(8) Uani 1 1 d . . . . .
H4A H 0.305149 0.895238 0.094992 0.037 Uiso 1 1 calc R U . . .
H4B H 0.328162 0.938900 0.128726 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3087(3) 0.9750(3) 0.04068(19) 0.0439(11) Uani 1 1 d . . . . .
H5A H 0.274587 0.978896 0.010058 0.053 Uiso 1 1 calc R U . . .
H5B H 0.356274 0.946966 0.030497 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3020(3) 1.0436(3) 0.0418(3) 0.0610(15) Uani 1 1 d . . . . .
H6A H 0.254474 1.072213 0.050548 0.092 Uiso 1 1 calc R U . . .
H6B H 0.311099 1.062701 0.004061 0.092 Uiso 1 1 calc R U . . .
H6C H 0.336069 1.040183 0.071617 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1443(3) 0.7032(2) 0.3985(2) 0.0436(11) Uani 1 1 d . . . . .
H7A H 0.141028 0.668406 0.428212 0.052 Uiso 1 1 calc R U . . .
H7B H 0.187273 0.682018 0.378680 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0817(3) 0.7343(3) 0.3560(3) 0.0565(14) Uani 1 1 d . . . . .
H8A H 0.039660 0.758974 0.375531 0.068 Uiso 1 1 calc R U . . .
H8B H 0.075136 0.698872 0.341800 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0880(3) 0.7812(3) 0.3052(2) 0.0574(14) Uani 1 1 d . . . . .
H9A H 0.095838 0.815575 0.319147 0.086 Uiso 1 1 calc R U . . .
H9B H 0.044670 0.802072 0.279498 0.086 Uiso 1 1 calc R U . . .
H9C H 0.127560 0.756314 0.284122 0.086 Uiso 1 1 calc R U . . .
C10 C 0.2824(5) 0.6625(4) 0.5375(3) 0.0316(13) Uani 0.5 1 d D . P B 1
H10A H 0.285000 0.696941 0.556290 0.038 Uiso 0.5 1 calc R U P B 1
H10B H 0.241439 0.655949 0.550763 0.038 Uiso 0.5 1 calc R U P B 1
C11 C 0.3466(6) 0.5999(6) 0.5549(5) 0.0426(16) Uani 0.5 1 d D . P B 1
H11A H 0.387128 0.606634 0.540919 0.051 Uiso 0.5 1 calc R U P B 1
H11B H 0.343518 0.565715 0.535935 0.051 Uiso 0.5 1 calc R U P B 1
C12 C 0.3594(5) 0.5743(5) 0.6192(4) 0.0416(16) Uani 0.5 1 d D . P B 1
H12A H 0.365812 0.606422 0.638122 0.062 Uiso 0.5 1 calc R U P B 1
H12B H 0.401590 0.531595 0.627770 0.062 Uiso 0.5 1 calc R U P B 1
H12C H 0.319029 0.568338 0.633551 0.062 Uiso 0.5 1 calc R U P B 1
C10B C 0.2451(5) 0.6605(4) 0.5270(3) 0.0316(13) Uani 0.5 1 d D . P B 2
H10C H 0.201219 0.696217 0.536301 0.038 Uiso 0.5 1 calc R U P B 2
H10D H 0.236277 0.622701 0.521599 0.038 Uiso 0.5 1 calc R U P B 2
C11B C 0.3023(5) 0.6392(5) 0.5729(4) 0.0426(16) Uani 0.5 1 d D . P B 2
H11C H 0.288711 0.621763 0.609750 0.051 Uiso 0.5 1 calc R U P B 2
H11D H 0.309047 0.678209 0.578012 0.051 Uiso 0.5 1 calc R U P B 2
C12B C 0.3692(6) 0.5873(6) 0.5591(5) 0.0416(16) Uani 0.5 1 d D . P B 2
H12D H 0.360254 0.554227 0.543877 0.062 Uiso 0.5 1 calc R U P B 2
H12E H 0.401373 0.565600 0.594251 0.062 Uiso 0.5 1 calc R U P B 2
H12F H 0.390238 0.607817 0.530119 0.062 Uiso 0.5 1 calc R U P B 2
C13 C -0.0643(2) 1.0788(2) 0.41627(18) 0.0350(9) Uani 1 1 d . . . . .
H13A H -0.078982 1.103945 0.447967 0.042 Uiso 1 1 calc R U . . .
H13B H -0.038514 1.030839 0.433439 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1273(2) 1.0918(3) 0.3782(2) 0.0469(12) Uani 1 1 d . . . . .
H14A H -0.155499 1.072858 0.400792 0.056 Uiso 1 1 calc R U . . .
H14B H -0.111115 1.068136 0.345783 0.056 Uiso 1 1 calc R U . . .
C15 C -0.1739(3) 1.1642(3) 0.3538(2) 0.0579(15) Uani 1 1 d . . . . .
H15A H -0.191959 1.187939 0.385459 0.087 Uiso 1 1 calc R U . . .
H15B H -0.213175 1.168298 0.329174 0.087 Uiso 1 1 calc R U . . .
H15C H -0.146813 1.183476 0.330791 0.087 Uiso 1 1 calc R U . . .
C16 C -0.0354(3) 1.2305(2) 0.4165(3) 0.0543(14) Uani 1 1 d . . . . .
H16A H -0.082761 1.233219 0.411251 0.065 Uiso 1 1 calc R U . . .
H16B H -0.021850 1.244703 0.378330 0.065 Uiso 1 1 calc R U . . .
C17 C -0.0350(4) 1.2738(3) 0.4572(3) 0.080(2) Uani 1 1 d . . . . .
H17A H -0.042159 1.255644 0.496656 0.096 Uiso 1 1 calc R U . . .
H17B H -0.073416 1.319293 0.444730 0.096 Uiso 1 1 calc R U . . .
C18 C 0.0358(6) 1.2757(4) 0.4573(5) 0.129(4) Uani 1 1 d . . . . .
H18A H 0.073638 1.230275 0.463204 0.194 Uiso 1 1 calc R U . . .
H18B H 0.040224 1.297119 0.488571 0.194 Uiso 1 1 calc R U . . .
H18C H 0.038756 1.301085 0.420184 0.194 Uiso 1 1 calc R U . . .
C19 C 0.3931(2) 1.0293(2) 0.60837(18) 0.0312(8) Uani 1 1 d . . . . .
H19A H 0.378947 1.072813 0.582208 0.037 Uiso 1 1 calc R U . . .
H19B H 0.440942 0.998745 0.600510 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3935(3) 1.0377(3) 0.6693(2) 0.0467(12) Uani 1 1 d . . . . .
H20A H 0.425476 1.057472 0.674901 0.056 Uiso 1 1 calc R U . . .
H20B H 0.413197 0.993055 0.694625 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3243(3) 1.0795(4) 0.6885(3) 0.0661(18) Uani 1 1 d . . . . .
H21A H 0.302424 1.122826 0.662201 0.099 Uiso 1 1 calc R U . . .
H21B H 0.330726 1.085802 0.727725 0.099 Uiso 1 1 calc R U . . .
H21C H 0.293956 1.057367 0.688388 0.099 Uiso 1 1 calc R U . . .
C22 C 0.3919(2) 0.8698(2) 0.68505(16) 0.0288(8) Uani 1 1 d . . . . .
H22A H 0.363165 0.845590 0.684510 0.035 Uiso 1 1 calc R U . . .
H22B H 0.362000 0.913899 0.694236 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4534(2) 0.8312(2) 0.72979(17) 0.0357(9) Uani 1 1 d . . . . .
H23A H 0.481953 0.855513 0.729870 0.043 Uiso 1 1 calc R U . . .
H23B H 0.483252 0.787327 0.720035 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4282(3) 0.8212(3) 0.78952(19) 0.0472(12) Uani 1 1 d . . . . .
H24A H 0.400660 0.864540 0.799963 0.071 Uiso 1 1 calc R U . . .
H24B H 0.468763 0.794528 0.817902 0.071 Uiso 1 1 calc R U . . .
H24C H 0.398959 0.798016 0.789120 0.071 Uiso 1 1 calc R U . . .
C25 C 0.6064(3) 0.8038(3) 0.2703(2) 0.0443(11) Uani 1 1 d . . . . .
H25A H 0.640994 0.778242 0.304104 0.053 Uiso 1 1 calc R U . . .
H25B H 0.591168 0.851765 0.268708 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6385(3) 0.7845(3) 0.2161(2) 0.0492(12) Uani 1 1 d . . . . .
H26A H 0.675925 0.798805 0.209802 0.059 Uiso 1 1 calc R U . . .
H26B H 0.602217 0.808723 0.183176 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6691(4) 0.7111(3) 0.2165(3) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.703364 0.686432 0.250075 0.113 Uiso 1 1 calc R U . . .
H27B H 0.692286 0.701833 0.181025 0.113 Uiso 1 1 calc R U . . .
H27C H 0.631536 0.697278 0.218611 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5893(17) 0.6496(4) 0.3594(4) 0.037(2) Uani 0.7 1 d D . P C 1
H28A H 0.640792 0.624874 0.359239 0.044 Uiso 0.7 1 calc R U P C 1
H28B H 0.567484 0.655523 0.320495 0.044 Uiso 0.7 1 calc R U P C 1
C29 C 0.5633(4) 0.6123(3) 0.4035(3) 0.0460(14) Uani 0.7 1 d D . P C 1
H29A H 0.576571 0.567799 0.394481 0.055 Uiso 0.7 1 calc R U P C 1
H29B H 0.511421 0.636024 0.400747 0.055 Uiso 0.7 1 calc R U P C 1
C30 C 0.5913(6) 0.6035(7) 0.4653(4) 0.072(3) Uani 0.7 1 d D . P C 1
H30A H 0.642664 0.582861 0.467955 0.108 Uiso 0.7 1 calc R U P C 1
H30B H 0.575844 0.574860 0.491329 0.108 Uiso 0.7 1 calc R U P C 1
H30C H 0.573469 0.646976 0.476423 0.108 Uiso 0.7 1 calc R U P C 1
C28B C 0.594(4) 0.6457(10) 0.3669(10) 0.037(2) Uani 0.3 1 d D . P C 2
H28C H 0.634255 0.634018 0.342338 0.044 Uiso 0.3 1 calc R U P C 2
H28D H 0.556056 0.641955 0.346756 0.044 Uiso 0.3 1 calc R U P C 2
C29B C 0.6172(8) 0.5977(7) 0.4236(7) 0.0460(14) Uani 0.3 1 d D . P C 2
H29C H 0.655055 0.602125 0.443757 0.055 Uiso 0.3 1 calc R U P C 2
H29D H 0.636643 0.551794 0.416276 0.055 Uiso 0.3 1 calc R U P C 2
C30B C 0.5576(12) 0.6083(19) 0.4630(11) 0.072(3) Uani 0.3 1 d D . P C 2
H30D H 0.540833 0.652176 0.473270 0.108 Uiso 0.3 1 calc R U P C 2
H30E H 0.574850 0.573796 0.498165 0.108 Uiso 0.3 1 calc R U P C 2
H30F H 0.519030 0.605809 0.442727 0.108 Uiso 0.3 1 calc R U P C 2
C31 C 0.3588(3) 1.1998(2) 0.21028(19) 0.0406(10) Uani 1 1 d . . . . .
H31A H 0.371873 1.232066 0.223500 0.049 Uiso 1 1 calc R U . . .
H31B H 0.307027 1.219186 0.205737 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3877(3) 1.1860(3) 0.1542(2) 0.0497(12) Uani 1 1 d . . . . .
H32A H 0.439280 1.159499 0.160755 0.060 Uiso 1 1 calc R U . . .
H32B H 0.377677 1.228674 0.128062 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3577(4) 1.1490(3) 0.1254(3) 0.0688(17) Uani 1 1 d . . . . .
H33A H 0.361775 1.109665 0.152906 0.103 Uiso 1 1 calc R U . . .
H33B H 0.383553 1.135032 0.091991 0.103 Uiso 1 1 calc R U . . .
H33C H 0.308149 1.178103 0.112487 0.103 Uiso 1 1 calc R U . . .
C34 C 0.3844(2) 1.1946(2) 0.3685(2) 0.0435(11) Uani 1 1 d . . . . .
H34A H 0.425634 1.184128 0.345698 0.052 Uiso 1 1 calc R U . . .
H34B H 0.398889 1.162701 0.405853 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3569(3) 1.2635(3) 0.3784(3) 0.0614(16) Uani 1 1 d . . . . .
H35A H 0.314044 1.274500 0.399101 0.074 Uiso 1 1 calc R U . . .
H35B H 0.344443 1.294934 0.340798 0.074 Uiso 1 1 calc R U . . .
C36 C 0.4122(3) 1.2706(3) 0.4140(3) 0.0710(19) Uani 1 1 d . . . . .
H36A H 0.423723 1.240150 0.451490 0.107 Uiso 1 1 calc R U . . .
H36B H 0.393666 1.316484 0.420009 0.107 Uiso 1 1 calc R U . . .
H36C H 0.454521 1.259880 0.393320 0.107 Uiso 1 1 calc R U . . .
C37 C 0.0883(2) 0.94797(18) 0.32854(16) 0.0253(7) Uani 1 1 d . . . . .
C38 C 0.0356(2) 0.94076(18) 0.33622(16) 0.0252(7) Uani 1 1 d . . . . .
C39 C -0.0250(2) 0.92992(19) 0.34708(16) 0.0266(7) Uani 1 1 d . . . . .
C40 C -0.0787(2) 0.9497(2) 0.30329(19) 0.0389(10) Uani 1 1 d . . . . .
H40 H -0.074638 0.969430 0.265392 0.047 Uiso 1 1 calc R U . . .
C41 C -0.1379(3) 0.9405(3) 0.3154(2) 0.0481(12) Uani 1 1 d . . . . .
H41 H -0.174660 0.954513 0.285837 0.058 Uiso 1 1 calc R U . . .
C42 C -0.1434(3) 0.9110(3) 0.3704(2) 0.0453(11) Uani 1 1 d . . . . .
H42 H -0.184075 0.904988 0.378680 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0902(2) 0.8903(2) 0.41331(18) 0.0370(9) Uani 1 1 d . . . . .
H43 H -0.093888 0.869366 0.450811 0.044 Uiso 1 1 calc R U . . .
C44 C -0.0314(2) 0.8998(2) 0.40214(17) 0.0305(8) Uani 1 1 d . . . . .
H44 H 0.004904 0.885664 0.432077 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4045(2) 0.76151(18) 0.49426(16) 0.0261(7) Uani 1 1 d . . . . .
C46 C 0.41831(19) 0.73051(18) 0.54360(16) 0.0238(7) Uani 1 1 d . . . . .
C47 C 0.4321(2) 0.69639(18) 0.60284(15) 0.0244(7) Uani 1 1 d . . . . .
C48 C 0.4899(2) 0.6348(2) 0.62077(17) 0.0288(8) Uani 1 1 d . . . . .
H48 H 0.520846 0.614413 0.593471 0.035 Uiso 1 1 calc R U . . .
C49 C 0.5024(2) 0.6033(2) 0.67798(18) 0.0336(9) Uani 1 1 d . . . . .
H49 H 0.541551 0.561026 0.689871 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4581(2) 0.6330(2) 0.71806(17) 0.0361(9) Uani 1 1 d . . . . .
H50 H 0.467308 0.611480 0.757551 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4004(3) 0.6941(2) 0.70072(19) 0.0409(10) Uani 1 1 d . . . . .
H51 H 0.370140 0.714482 0.728379 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3867(2) 0.7257(2) 0.64315(18) 0.0338(9) Uani 1 1 d . . . . .
H52 H 0.346490 0.767168 0.631200 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2478(2) 1.10832(19) 0.46319(17) 0.0289(8) Uani 1 1 d . . . . .
C54 C 0.2479(2) 1.1484(2) 0.49081(18) 0.0310(8) Uani 1 1 d . . . . .
C55 C 0.2481(3) 1.1955(2) 0.5236(2) 0.0402(10) Uani 1 1 d . . . . .
C56 C 0.3061(3) 1.2087(3) 0.5263(3) 0.0570(14) Uani 1 1 d . . . . .
H56 H 0.346085 1.185858 0.506799 0.068 Uiso 1 1 calc R U . . .
C57 C 0.3052(4) 1.2552(3) 0.5573(3) 0.085(2) Uani 1 1 d . . . . .
H57 H 0.344255 1.264714 0.558505 0.102 Uiso 1 1 calc R U . . .
C58 C 0.2482(5) 1.2873(3) 0.5862(4) 0.097(3) Uani 1 1 d . . . . .
H58 H 0.247817 1.319439 0.607053 0.116 Uiso 1 1 calc R U . . .
C59 C 0.1914(5) 1.2737(3) 0.5854(3) 0.088(2) Uani 1 1 d . . . . .
H59 H 0.152645 1.295589 0.606403 0.106 Uiso 1 1 calc R U . . .
C60 C 0.1907(3) 1.2281(3) 0.5541(3) 0.0584(14) Uani 1 1 d . . . . .
H60 H 0.151347 1.219065 0.553238 0.070 Uiso 1 1 calc R U . . .
C61 C 0.3867(2) 0.96011(19) 0.22713(16) 0.0278(8) Uani 1 1 d . . . . .
C62 C 0.4307(2) 0.96398(19) 0.19630(17) 0.0285(8) Uani 1 1 d . . . . .
C63 C 0.4838(2) 0.9704(2) 0.16225(18) 0.0313(8) Uani 1 1 d . . . . .
C64 C 0.4937(3) 0.9545(2) 0.1077(2) 0.0430(10) Uani 1 1 d . . . . .
H64 H 0.465491 0.937566 0.092103 0.052 Uiso 1 1 calc R U . . .
C65 C 0.5450(3) 0.9635(3) 0.0760(2) 0.0552(13) Uani 1 1 d . . . . .
H65 H 0.551275 0.953225 0.038479 0.066 Uiso 1 1 calc R U . . .
C66 C 0.5864(3) 0.9870(3) 0.0987(3) 0.0586(14) Uani 1 1 d . . . . .
H66 H 0.621741 0.992324 0.077038 0.070 Uiso 1 1 calc R U . . .
C67 C 0.5774(3) 1.0030(3) 0.1523(3) 0.0593(14) Uani 1 1 d . . . . .
H67 H 0.606439 1.019200 0.167678 0.071 Uiso 1 1 calc R U . . .
C68 C 0.5258(3) 0.9954(3) 0.1841(2) 0.0465(11) Uani 1 1 d . . . . .
H68 H 0.519074 1.007257 0.221063 0.056 Uiso 1 1 calc R U . . .
C69 C 0.0974(3) 0.3278(3) 0.0848(3) 0.0724(19) Uani 1 1 d D . . . .
H69A H 0.088120 0.361920 0.049397 0.087 Uiso 1 1 calc R U . . .
H69B H 0.052455 0.336662 0.101901 0.087 Uiso 1 1 calc R U . . .
C70 C 0.1292(4) 0.2602(3) 0.0706(3) 0.074(2) Uani 1 1 d D . . . .
H70A H 0.172282 0.253726 0.051095 0.089 Uiso 1 1 calc R U . . .
H70B H 0.096018 0.257823 0.042830 0.089 Uiso 1 1 calc R U . . .
C71 C 0.1477(4) 0.2043(3) 0.1214(3) 0.075(2) Uani 1 1 d D . . . .
H71A H 0.185454 0.202139 0.146618 0.112 Uiso 1 1 calc R U . . .
H71B H 0.163239 0.162278 0.107932 0.112 Uiso 1 1 calc R U . . .
H71C H 0.106377 0.211971 0.142981 0.112 Uiso 1 1 calc R U . . .
C72 C 0.0930(14) 0.3235(8) 0.2552(7) 0.082(3) Uani 0.5 1 d D U P D 1
H72A H 0.137366 0.287549 0.246812 0.098 Uiso 0.5 1 calc R U P D 1
H72B H 0.057489 0.306516 0.257082 0.098 Uiso 0.5 1 calc R U P D 1
C73 C 0.1048(12) 0.3354(10) 0.3156(7) 0.132(4) Uani 0.5 1 d D U P D 1
H73A H 0.102824 0.297828 0.342422 0.159 Uiso 0.5 1 calc R U P D 1
H73B H 0.154463 0.326979 0.318552 0.159 Uiso 0.5 1 calc R U P D 1
C74 C 0.0674(18) 0.3942(13) 0.3441(13) 0.210(9) Uani 0.5 1 d D U P D 1
H74A H 0.089327 0.384208 0.383308 0.316 Uiso 0.5 1 calc R U P D 1
H74B H 0.070412 0.433168 0.321632 0.316 Uiso 0.5 1 calc R U P D 1
H74C H 0.018000 0.403580 0.345860 0.316 Uiso 0.5 1 calc R U P D 1
C72B C 0.0897(13) 0.3160(8) 0.2428(8) 0.082(3) Uani 0.5 1 d D U P D 2
H72C H 0.135402 0.300310 0.264952 0.098 Uiso 0.5 1 calc R U P D 2
H72D H 0.092898 0.282344 0.220120 0.098 Uiso 0.5 1 calc R U P D 2
C73B C 0.0321(11) 0.3279(11) 0.2826(9) 0.132(4) Uani 0.5 1 d D U P D 2
H73C H -0.013358 0.343317 0.260109 0.159 Uiso 0.5 1 calc R U P D 2
H73D H 0.041718 0.286327 0.310183 0.159 Uiso 0.5 1 calc R U P D 2
C74B C 0.0298(19) 0.3788(15) 0.3136(14) 0.210(9) Uani 0.5 1 d D U P D 2
H74D H -0.007346 0.387709 0.340028 0.316 Uiso 0.5 1 calc R U P D 2
H74E H 0.075034 0.362963 0.335731 0.316 Uiso 0.5 1 calc R U P D 2
H74F H 0.020183 0.419720 0.285862 0.316 Uiso 0.5 1 calc R U P D 2
C75 C 0.2528(4) 0.4692(3) 0.4319(3) 0.077(2) Uani 1 1 d D . . . .
H75A H 0.272134 0.483743 0.461791 0.092 Uiso 1 1 calc R U . . .
H75B H 0.292402 0.430682 0.421031 0.092 Uiso 1 1 calc R U . . .
C76 C 0.2043(5) 0.4452(5) 0.4593(4) 0.116(3) Uani 1 1 d D . . . .
H76A H 0.161748 0.482377 0.468645 0.139 Uiso 1 1 calc R U . . .
H76B H 0.227132 0.411749 0.495084 0.139 Uiso 1 1 calc R U . . .
C77 C 0.1870(5) 0.4152(5) 0.4148(4) 0.124(3) Uani 1 1 d D . . . .
H77A H 0.142149 0.447149 0.393190 0.186 Uiso 1 1 calc R U . . .
H77B H 0.183283 0.375042 0.433474 0.186 Uiso 1 1 calc R U . . .
H77C H 0.223940 0.403352 0.388190 0.186 Uiso 1 1 calc R U . . .
C78 C 0.3500(2) 0.5589(2) 0.39606(18) 0.0360(9) Uani 1 1 d . . . . .
H78A H 0.347576 0.542773 0.437386 0.043 Uiso 1 1 calc R U . . .
H78B H 0.308978 0.602683 0.383184 0.043 Uiso 1 1 calc R U . . .
C79 C 0.4164(3) 0.5656(3) 0.3882(2) 0.0466(11) Uani 1 1 d . . . . .
H79A H 0.456871 0.520975 0.398177 0.056 Uiso 1 1 calc R U . . .
H79B H 0.420307 0.592786 0.415054 0.056 Uiso 1 1 calc R U . . .
C80 C 0.4195(3) 0.5977(3) 0.3267(2) 0.0570(14) Uani 1 1 d . . . . .
H80A H 0.420577 0.568698 0.300272 0.086 Uiso 1 1 calc R U . . .
H80B H 0.461972 0.604264 0.324462 0.086 Uiso 1 1 calc R U . . .
H80C H 0.378125 0.640790 0.315687 0.086 Uiso 1 1 calc R U . . .
C81 C -0.084(2) 0.789(2) 0.2189(17) 0.075(5) Uani 0.5 1 d D . P E 1
H81A H -0.082499 0.831170 0.201436 0.090 Uiso 0.5 1 calc R U P E 1
H81B H -0.047789 0.765834 0.251927 0.090 Uiso 0.5 1 calc R U P E 1
C82 C -0.1589(8) 0.8030(8) 0.2387(6) 0.073(3) Uani 0.5 1 d D . P E 1
H82A H -0.157500 0.815610 0.276543 0.087 Uiso 0.5 1 calc R U P E 1
H82B H -0.189684 0.845095 0.212205 0.087 Uiso 0.5 1 calc R U P E 1
C83 C -0.1931(11) 0.7769(11) 0.2455(10) 0.109(6) Uani 0.5 1 d D . P E 1
H83A H -0.228819 0.794006 0.212789 0.163 Uiso 0.5 1 calc R U P E 1
H83B H -0.216059 0.785033 0.281237 0.163 Uiso 0.5 1 calc R U P E 1
H83C H -0.164347 0.729037 0.248361 0.163 Uiso 0.5 1 calc R U P E 1
C84 C -0.1120(12) 0.842(2) 0.0570(14) 0.061(4) Uani 0.5 1 d D . P F 1
H84A H -0.148815 0.855708 0.084165 0.073 Uiso 0.5 1 calc R U P F 1
H84B H -0.119123 0.811972 0.034975 0.073 Uiso 0.5 1 calc R U P F 1
C85 C -0.1128(6) 0.9040(5) 0.0154(5) 0.0550(18) Uani 0.5 1 d D . P F 1
H85A H -0.160296 0.931531 -0.004788 0.066 Uiso 0.5 1 calc R U P F 1
H85B H -0.102224 0.931385 0.038298 0.066 Uiso 0.5 1 calc R U P F 1
C86 C -0.0613(7) 0.8842(7) -0.0277(6) 0.069(3) Uani 0.5 1 d D . P F 1
H86A H -0.013834 0.860893 -0.008090 0.103 Uiso 0.5 1 calc R U P F 1
H86B H -0.065979 0.923900 -0.054967 0.103 Uiso 0.5 1 calc R U P F 1
H86C H -0.069721 0.854612 -0.048719 0.103 Uiso 0.5 1 calc R U P F 1
C87 C 0.1685(13) 0.6517(14) -0.1835(6) 0.045(3) Uani 0.5 1 d D . P G 1
H87A H 0.218231 0.618614 -0.173913 0.054 Uiso 0.5 1 calc R U P G 1
H87B H 0.165082 0.696270 -0.183093 0.054 Uiso 0.5 1 calc R U P G 1
C88 C 0.1436(8) 0.6499(7) -0.2432(5) 0.068(2) Uani 0.5 1 d D . P G 1
H88A H 0.093476 0.681516 -0.252982 0.082 Uiso 0.5 1 calc R U P G 1
H88B H 0.150126 0.604633 -0.245304 0.082 Uiso 0.5 1 calc R U P G 1
C89 C 0.1900(9) 0.6702(10) -0.2844(7) 0.089(4) Uani 0.5 1 d D . P G 1
H89A H 0.194835 0.707437 -0.273151 0.133 Uiso 0.5 1 calc R U P G 1
H89B H 0.168211 0.683805 -0.324118 0.133 Uiso 0.5 1 calc R U P G 1
H89C H 0.236459 0.632383 -0.282221 0.133 Uiso 0.5 1 calc R U P G 1
C81B C -0.093(2) 0.798(2) 0.2109(16) 0.075(5) Uani 0.5 1 d D . P E 2
H81C H -0.133039 0.840385 0.191051 0.090 Uiso 0.5 1 calc R U P E 2
H81D H -0.053512 0.807456 0.219857 0.090 Uiso 0.5 1 calc R U P E 2
C82B C -0.1158(8) 0.7666(8) 0.2677(6) 0.073(3) Uani 0.5 1 d D . P E 2
H82C H -0.071634 0.735438 0.291602 0.087 Uiso 0.5 1 calc R U P E 2
H82D H -0.140275 0.803215 0.288745 0.087 Uiso 0.5 1 calc R U P E 2
C83B C -0.1494(11) 0.7389(12) 0.2687(9) 0.109(6) Uani 0.5 1 d D . P E 2
H83D H -0.132252 0.707202 0.242585 0.163 Uiso 0.5 1 calc R U P E 2
H83E H -0.198289 0.770821 0.256260 0.163 Uiso 0.5 1 calc R U P E 2
H83F H -0.146395 0.714781 0.308106 0.163 Uiso 0.5 1 calc R U P E 2
C84B C -0.1048(12) 0.840(3) 0.0470(14) 0.061(4) Uani 0.5 1 d D . P F 2
H84C H -0.142192 0.878192 0.060326 0.073 Uiso 0.5 1 calc R U P F 2
H84D H -0.122483 0.807160 0.043819 0.073 Uiso 0.5 1 calc R U P F 2
C85B C -0.0831(6) 0.8640(5) -0.0132(5) 0.0550(18) Uani 0.5 1 d D . P F 2
H85C H -0.042759 0.826523 -0.024728 0.066 Uiso 0.5 1 calc R U P F 2
H85D H -0.122709 0.880810 -0.043172 0.066 Uiso 0.5 1 calc R U P F 2
C86B C -0.0644(7) 0.9163(7) -0.0072(6) 0.069(3) Uani 0.5 1 d D . P F 2
H86D H -0.105051 0.953522 0.003418 0.103 Uiso 0.5 1 calc R U P F 2
H86E H -0.049806 0.931708 -0.043889 0.103 Uiso 0.5 1 calc R U P F 2
H86F H -0.025747 0.899323 0.023053 0.103 Uiso 0.5 1 calc R U P F 2
C87B C 0.1596(13) 0.6629(13) -0.1845(7) 0.045(3) Uani 0.5 1 d D . P G 2
H87C H 0.194930 0.672174 -0.165819 0.054 Uiso 0.5 1 calc R U P G 2
H87D H 0.124236 0.705234 -0.208025 0.054 Uiso 0.5 1 calc R U P G 2
C88B C 0.1942(8) 0.6146(7) -0.2225(5) 0.068(2) Uani 0.5 1 d D . P G 2
H88C H 0.159395 0.605808 -0.242483 0.082 Uiso 0.5 1 calc R U P G 2
H88D H 0.230055 0.572008 -0.199670 0.082 Uiso 0.5 1 calc R U P G 2
C89B C 0.2294(10) 0.6476(10) -0.2674(7) 0.089(4) Uani 0.5 1 d D . P G 2
H89D H 0.253253 0.617644 -0.293830 0.133 Uiso 0.5 1 calc R U P G 2
H89E H 0.193282 0.689728 -0.289486 0.133 Uiso 0.5 1 calc R U P G 2
H89F H 0.263559 0.656111 -0.246905 0.133 Uiso 0.5 1 calc R U P G 2
C90 C 0.1286(2) 0.4956(2) -0.1409(2) 0.0365(10) Uani 1 1 d . . . . .
H90A H 0.089171 0.537285 -0.161464 0.044 Uiso 1 1 calc R U . . .
H90B H 0.110257 0.474732 -0.109141 0.044 Uiso 1 1 calc R U . . .
C91 C 0.1612(2) 0.4492(2) -0.1819(2) 0.0387(10) Uani 1 1 d . . . . .
H91A H 0.202529 0.409091 -0.161533 0.046 Uiso 1 1 calc R U . . .
H91B H 0.177305 0.471340 -0.214353 0.046 Uiso 1 1 calc R U . . .
C92 C 0.1092(3) 0.4285(3) -0.2054(2) 0.0515(13) Uani 1 1 d . . . . .
H92A H 0.095927 0.403446 -0.173554 0.077 Uiso 1 1 calc R U . . .
H92B H 0.130792 0.400454 -0.233693 0.077 Uiso 1 1 calc R U . . .
H92C H 0.067252 0.468212 -0.223981 0.077 Uiso 1 1 calc R U . . .
C93 C 0.5194(3) 0.2872(2) 0.0299(2) 0.0433(11) Uani 1 1 d . . . . .
H93A H 0.547711 0.312036 0.027279 0.052 Uiso 1 1 calc R U . . .
H93B H 0.490061 0.301105 -0.007076 0.052 Uiso 1 1 calc R U . . .
C94 C 0.5663(2) 0.2147(2) 0.0400(2) 0.0442(11) Uani 1 1 d . . . . .
H94A H 0.594735 0.201585 0.077352 0.053 Uiso 1 1 calc R U . . .
H94B H 0.598928 0.205583 0.009271 0.053 Uiso 1 1 calc R U . . .
C95 C 0.5284(3) 0.1725(2) 0.0412(2) 0.0528(13) Uani 1 1 d . . . . .
H95A H 0.495243 0.181852 0.070998 0.079 Uiso 1 1 calc R U . . .
H95B H 0.562452 0.125421 0.049923 0.079 Uiso 1 1 calc R U . . .
H95C H 0.502889 0.182769 0.003441 0.079 Uiso 1 1 calc R U . . .
C96 C 0.5694(2) 0.3913(2) 0.10967(17) 0.0299(8) Uani 1 1 d . . . . .
H96A H 0.543263 0.439141 0.110965 0.036 Uiso 1 1 calc R U . . .
H96B H 0.577745 0.387070 0.069002 0.036 Uiso 1 1 calc R U . . .
C97 C 0.6381(2) 0.3609(2) 0.14607(19) 0.0387(10) Uani 1 1 d . . . . .
H97A H 0.628545 0.363481 0.186840 0.046 Uiso 1 1 calc R U . . .
H97B H 0.663774 0.387363 0.133657 0.046 Uiso 1 1 calc R U . . .
C98 C 0.6842(2) 0.2893(3) 0.1425(2) 0.0531(13) Uani 1 1 d . . . . .
H98A H 0.659518 0.262493 0.155414 0.080 Uiso 1 1 calc R U . . .
H98B H 0.727732 0.272442 0.167349 0.080 Uiso 1 1 calc R U . . .
H98C H 0.695195 0.286383 0.102491 0.080 Uiso 1 1 calc R U . . .
C99 C 0.4048(2) 0.7194(2) 0.16863(18) 0.0351(9) Uani 1 1 d . . . . .
H99A H 0.404548 0.686943 0.202466 0.042 Uiso 1 1 calc R U . . .
H99B H 0.366079 0.763523 0.170302 0.042 Uiso 1 1 calc R U . . .
C100 C 0.4735(2) 0.7224(2) 0.16994(19) 0.0359(9) Uani 1 1 d . . . . .
H10E H 0.486476 0.724228 0.209629 0.043 Uiso 1 1 calc R U . . .
H10F H 0.510205 0.681376 0.159895 0.043 Uiso 1 1 calc R U . . .
C101 C 0.4712(4) 0.7811(4) 0.1293(3) 0.086(2) Uani 1 1 d . . . . .
H10G H 0.445423 0.787019 0.092638 0.129 Uiso 1 1 calc R U . . .
H10H H 0.519092 0.773962 0.122277 0.129 Uiso 1 1 calc R U . . .
H10I H 0.447525 0.820879 0.145996 0.129 Uiso 1 1 calc R U . . .
C102 C 0.2363(2) 0.82571(19) 0.00931(16) 0.0289(8) Uani 1 1 d . . . . .
H10J H 0.218830 0.794252 0.001017 0.035 Uiso 1 1 calc R U . . .
H10K H 0.247705 0.845618 -0.027566 0.035 Uiso 1 1 calc R U . . .
C103 C 0.1804(2) 0.8794(2) 0.03429(19) 0.0382(10) Uani 1 1 d . . . . .
H10L H 0.196626 0.912733 0.039655 0.046 Uiso 1 1 calc R U . . .
H10M H 0.171946 0.859945 0.072680 0.046 Uiso 1 1 calc R U . . .
C104 C 0.1125(2) 0.9135(2) -0.0045(2) 0.0462(12) Uani 1 1 d . . . . .
H10N H 0.120808 0.932781 -0.042550 0.069 Uiso 1 1 calc R U . . .
H10O H 0.077386 0.948818 0.012699 0.069 Uiso 1 1 calc R U . . .
H10P H 0.095503 0.880897 -0.008746 0.069 Uiso 1 1 calc R U . . .
C105 C 0.0814(2) 0.5507(2) 0.25720(19) 0.0389(10) Uani 1 1 d . . . . .
C106 C 0.0518(2) 0.5586(2) 0.3021(2) 0.0400(10) Uani 1 1 d . . . . .
C107 C 0.0210(2) 0.5670(2) 0.35598(19) 0.0374(9) Uani 1 1 d . . . . .
C108 C -0.0365(3) 0.5546(3) 0.3687(2) 0.0477(11) Uani 1 1 d . . . . .
H108 H -0.057069 0.541102 0.341050 0.057 Uiso 1 1 calc R U . . .
C109 C -0.0633(3) 0.5620(3) 0.4218(3) 0.0616(15) Uani 1 1 d . . . . .
H109 H -0.103397 0.555109 0.429978 0.074 Uiso 1 1 calc R U . . .
C110 C -0.0329(3) 0.5792(3) 0.4627(3) 0.0629(15) Uani 1 1 d . . . . .
H110 H -0.051268 0.583367 0.499251 0.075 Uiso 1 1 calc R U . . .
C111 C 0.0252(3) 0.5906(3) 0.4507(2) 0.0579(14) Uani 1 1 d . . . . .
H111 H 0.046691 0.602284 0.479138 0.069 Uiso 1 1 calc R U . . .
C112 C 0.0513(3) 0.5848(3) 0.3980(2) 0.0470(11) Uani 1 1 d . . . . .
H112 H 0.090643 0.593103 0.389831 0.056 Uiso 1 1 calc R U . . .
C113 C 0.4112(2) 0.52961(18) 0.18656(15) 0.0248(7) Uani 1 1 d . . . . .
C114 C 0.4660(2) 0.53334(18) 0.18359(16) 0.0265(7) Uani 1 1 d . . . . .
C115 C 0.5301(2) 0.5396(2) 0.1797(2) 0.0348(9) Uani 1 1 d . . . . .
C116 C 0.5484(2) 0.5612(2) 0.1257(2) 0.0418(10) Uani 1 1 d . . . . .
H116 H 0.519035 0.570651 0.091704 0.050 Uiso 1 1 calc R U . . .
C117 C 0.6092(3) 0.5685(3) 0.1219(3) 0.0572(14) Uani 1 1 d . . . . .
H117 H 0.621477 0.583336 0.085333 0.069 Uiso 1 1 calc R U . . .
C118 C 0.6512(3) 0.5548(3) 0.1699(3) 0.0692(16) Uani 1 1 d . . . . .
H118 H 0.692879 0.560160 0.166528 0.083 Uiso 1 1 calc R U . . .
C119 C 0.6355(3) 0.5333(3) 0.2235(3) 0.0705(17) Uani 1 1 d . . . . .
H119 H 0.665964 0.523794 0.256767 0.085 Uiso 1 1 calc R U . . .
C120 C 0.5734(3) 0.5253(3) 0.2290(3) 0.0520(12) Uani 1 1 d . . . . .
H120 H 0.561783 0.510385 0.265772 0.062 Uiso 1 1 calc R U . . .
C121 C 0.2516(2) 0.3947(2) 0.0314(2) 0.0378(9) Uani 1 1 d . . . . .
C122 C 0.2558(2) 0.3532(2) 0.00347(18) 0.0330(9) Uani 1 1 d . . . . .
C123 C 0.2634(2) 0.3033(2) -0.02846(18) 0.0344(9) Uani 1 1 d . . . . .
C124 C 0.2067(3) 0.3051(2) -0.0592(2) 0.0415(10) Uani 1 1 d . . . . .
H124 H 0.161438 0.341155 -0.060189 0.050 Uiso 1 1 calc R U . . .
C125 C 0.2157(3) 0.2548(3) -0.0884(2) 0.0537(13) Uani 1 1 d . . . . .
H125 H 0.176740 0.256802 -0.109578 0.064 Uiso 1 1 calc R U . . .
C126 C 0.2801(4) 0.2026(3) -0.0869(3) 0.0636(15) Uani 1 1 d . . . . .
H126 H 0.285564 0.167681 -0.106169 0.076 Uiso 1 1 calc R U . . .
C127 C 0.3379(4) 0.2001(3) -0.0573(3) 0.078(2) Uani 1 1 d . . . . .
H127 H 0.383088 0.164153 -0.056999 0.094 Uiso 1 1 calc R U . . .
C128 C 0.3290(3) 0.2501(3) -0.0285(3) 0.0609(15) Uani 1 1 d . . . . .
H128 H 0.368374 0.248344 -0.008090 0.073 Uiso 1 1 calc R U . . .
C129 C 0.1274(2) 0.7339(2) -0.00343(17) 0.0293(8) Uani 1 1 d . . . . .
C130 C 0.1118(2) 0.76496(18) -0.05297(16) 0.0266(8) Uani 1 1 d . . . . .
C131 C 0.0927(2) 0.79979(19) -0.11197(16) 0.0286(8) Uani 1 1 d . . . . .
C132 C 0.0384(2) 0.7981(2) -0.14343(18) 0.0356(9) Uani 1 1 d . . . . .
H132 H 0.013138 0.775662 -0.125193 0.043 Uiso 1 1 calc R U . . .
C133 C 0.0212(2) 0.8287(2) -0.20081(19) 0.0429(11) Uani 1 1 d . . . . .
H133 H -0.015552 0.826881 -0.222016 0.051 Uiso 1 1 calc R U . . .
C134 C 0.0569(3) 0.8618(2) -0.22750(19) 0.0463(11) Uani 1 1 d . . . . .
H134 H 0.045035 0.882432 -0.267181 0.056 Uiso 1 1 calc R U . . .
C135 C 0.1102(3) 0.8653(2) -0.19667(19) 0.0438(11) Uani 1 1 d . . . . .
H135 H 0.134145 0.888964 -0.215008 0.053 Uiso 1 1 calc R U . . .
C136 C 0.1284(2) 0.8339(2) -0.13881(17) 0.0327(9) Uani 1 1 d . . . . .
H136 H 0.165209 0.835752 -0.117698 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28296(5) 0.94333(5) 0.37951(4) 0.02862(18) Uani 1 1 d . . . . .
Cl2 Cl 0.22052(5) 0.55243(5) 0.11740(4) 0.03067(19) Uani 1 1 d . . . . .
F13 F 0.6894(2) 0.0640(2) 0.1111(2) 0.0961(14) Uani 1 1 d . . . . .
F14 F 0.7303(2) 0.0161(3) 0.19946(18) 0.124(2) Uani 1 1 d . . . . .
F15 F 0.7571(3) -0.0433(3) 0.1309(3) 0.135(2) Uani 1 1 d . . . . .
F16 F 0.8411(2) -0.0284(3) 0.17266(19) 0.1111(18) Uani 1 1 d . . . . .
F17 F 0.7984(3) 0.0221(3) 0.08332(19) 0.124(2) Uani 1 1 d . . . . .
F18 F 0.7730(4) 0.0807(3) 0.1494(4) 0.167(3) Uani 1 1 d . . . . .
F19 F 0.2409(7) 0.5231(5) 0.5748(5) 0.268(7) Uani 1 1 d . . . . .
F20 F 0.2524(5) 0.4923(3) 0.6661(4) 0.214(5) Uani 1 1 d . . . . .
F21 F 0.2152(3) 0.4447(2) 0.6124(3) 0.120(2) Uani 1 1 d . . . . .
F22 F 0.1794(3) 0.5913(2) 0.6233(2) 0.1035(15) Uani 1 1 d . . . . .
F23 F 0.1427(5) 0.5166(5) 0.6606(5) 0.226(5) Uani 1 1 d . . . . .
F24 F 0.1320(5) 0.5439(3) 0.5763(5) 0.233(5) Uani 1 1 d . . . . .
O1 O 0.11928(14) 0.97293(13) 0.13899(11) 0.0273(6) Uani 1 1 d . . . . .
O2 O 0.22391(15) 0.97953(14) 0.10787(11) 0.0317(6) Uani 1 1 d . . . . .
O3 O 0.14763(16) 0.75505(15) 0.42577(13) 0.0368(7) Uani 1 1 d . . . . .
O4 O 0.27245(17) 0.68594(13) 0.47332(12) 0.0366(7) Uani 1 1 d D . . . .
O5 O -0.01970(13) 1.10038(13) 0.38014(11) 0.0245(5) Uani 1 1 d . . . . .
O6 O 0.01537(15) 1.16262(13) 0.44266(12) 0.0323(6) Uani 1 1 d . . . . .
O7 O 0.34428(13) 1.00228(13) 0.59695(11) 0.0250(5) Uani 1 1 d . . . . .
O8 O 0.41920(14) 0.87773(13) 0.62843(11) 0.0268(5) Uani 1 1 d . . . . .
O9 O 0.54592(14) 0.78927(14) 0.27531(12) 0.0307(6) Uani 1 1 d . . . . .
O10 O 0.57039(14) 0.71448(13) 0.37458(13) 0.0312(6) Uani 1 1 d D . . . .
O11 O 0.38764(15) 1.13678(13) 0.25311(12) 0.0301(6) Uani 1 1 d . . . . .
O12 O 0.32798(14) 1.18966(13) 0.33672(13) 0.0304(6) Uani 1 1 d . . . . .
O13 O 0.14702(19) 0.33032(17) 0.12628(18) 0.0569(10) Uani 1 1 d . . . . .
O14 O 0.07038(19) 0.38002(18) 0.2050(2) 0.0639(11) Uani 1 1 d D . . . .
O15 O 0.22748(16) 0.52325(15) 0.38098(13) 0.0374(7) Uani 1 1 d . . . . .
O16 O 0.34928(14) 0.51127(13) 0.36159(11) 0.0284(6) Uani 1 1 d . . . . .
O17 O -0.07264(16) 0.74585(16) 0.17487(14) 0.0409(7) Uani 1 1 d D . . . .
O18 O -0.04290(17) 0.80996(16) 0.08740(15) 0.0445(8) Uani 1 1 d D . . . .
O19 O 0.12559(16) 0.63679(15) -0.14020(13) 0.0380(7) Uani 1 1 d D . . . .
O20 O 0.18266(14) 0.50999(14) -0.11769(12) 0.0320(6) Uani 1 1 d . . . . .
O21 O 0.47433(16) 0.30223(14) 0.07771(12) 0.0331(6) Uani 1 1 d . . . . .
O22 O 0.52941(14) 0.35609(14) 0.13286(12) 0.0313(6) Uani 1 1 d . . . . .
O23 O 0.39476(13) 0.69921(13) 0.11543(11) 0.0251(5) Uani 1 1 d . . . . .
O24 O 0.30008(14) 0.78949(12) 0.04941(11) 0.0258(5) Uani 1 1 d . . . . .
P1 P 0.18895(5) 0.96950(5) 0.16481(4) 0.02128(18) Uani 1 1 d . . . . .
P2 P 0.21987(5) 0.75604(5) 0.43817(4) 0.02221(18) Uani 1 1 d . . . . .
P3 P 0.04469(5) 1.10509(4) 0.40760(4) 0.02055(17) Uani 1 1 d . . . . .
P4 P 0.36998(5) 0.93379(4) 0.57693(4) 0.02023(17) Uani 1 1 d . . . . .
P5 P 0.51519(5) 0.78028(5) 0.33500(4) 0.02167(18) Uani 1 1 d . . . . .
P6 P 0.34604(5) 1.12838(5) 0.30677(4) 0.02319(18) Uani 1 1 d . . . . .
P7 P 0.12289(6) 0.38812(6) 0.16166(6) 0.0408(3) Uani 1 1 d . . . . .
P8 P 0.27752(5) 0.52232(5) 0.33159(4) 0.02484(19) Uani 1 1 d . . . . .
P9 P -0.01606(5) 0.74061(5) 0.13046(4) 0.0302(2) Uani 1 1 d . . . . .
P10 P 0.16209(5) 0.57380(5) -0.09056(4) 0.0265(2) Uani 1 1 d . . . . .
P11 P 0.45803(5) 0.36522(5) 0.10457(4) 0.02322(18) Uani 1 1 d . . . . .
P12 P 0.32149(5) 0.71733(4) 0.08499(4) 0.02022(17) Uani 1 1 d . . . . .
P13 P 0.76523(7) 0.01936(8) 0.14232(6) 0.0503(3) Uani 1 1 d . . . . .
P14 P 0.19580(8) 0.51703(8) 0.62008(7) 0.0572(4) Uani 1 1 d . . . . .
S1 S 0.16562(5) 1.04905(4) 0.20151(4) 0.02249(17) Uani 1 1 d . . . . .
S2 S 0.24654(5) 0.87734(4) 0.21210(4) 0.02262(17) Uani 1 1 d . . . . .
S3 S 0.26659(5) 0.76308(4) 0.36514(4) 0.02150(17) Uani 1 1 d . . . . .
S4 S 0.19362(5) 0.82633(4) 0.48605(4) 0.02294(17) Uani 1 1 d . . . . .
S5 S 0.10056(5) 1.02504(4) 0.46917(4) 0.02209(17) Uani 1 1 d . . . . .
S6 S 0.09003(5) 1.12793(4) 0.33831(4) 0.02251(17) Uani 1 1 d . . . . .
S7 S 0.28082(5) 0.92615(5) 0.56507(4) 0.02302(17) Uani 1 1 d . . . . .
S8 S 0.43282(5) 0.92861(4) 0.51268(4) 0.02293(17) Uani 1 1 d . . . . .
S9 S 0.42943(5) 0.77128(4) 0.31308(4) 0.02242(17) Uani 1 1 d . . . . .
S10 S 0.50893(5) 0.85052(4) 0.37837(4) 0.02329(17) Uani 1 1 d . . . . .
S11 S 0.25199(5) 1.13765(4) 0.28068(4) 0.02470(18) Uani 1 1 d . . . . .
S12 S 0.41525(5) 1.04448(5) 0.35837(4) 0.02604(18) Uani 1 1 d . . . . .
S13 S 0.06480(5) 0.47566(6) 0.10850(5) 0.0374(2) Uani 1 1 d . . . . .
S14 S 0.21317(6) 0.36966(5) 0.20457(5) 0.0353(2) Uani 1 1 d . . . . .
S15 S 0.30236(5) 0.44250(5) 0.29556(4) 0.02654(19) Uani 1 1 d . . . . .
S16 S 0.23029(5) 0.61368(5) 0.28246(4) 0.02868(19) Uani 1 1 d . . . . .
S17 S 0.07074(5) 0.73315(5) 0.16956(4) 0.0300(2) Uani 1 1 d . . . . .
S18 S -0.01131(5) 0.66823(5) 0.09008(4) 0.0317(2) Uani 1 1 d . . . . .
S19 S 0.08731(5) 0.58181(5) -0.03679(4) 0.0303(2) Uani 1 1 d . . . . .
S20 S 0.25490(5) 0.56555(5) -0.06192(4) 0.02795(19) Uani 1 1 d . . . . .
S21 S 0.40120(5) 0.35551(4) 0.17024(4) 0.02406(18) Uani 1 1 d . . . . .
S22 S 0.41961(5) 0.44736(5) 0.04142(4) 0.02550(18) Uani 1 1 d . . . . .
S23 S 0.25177(5) 0.72095(4) 0.14321(4) 0.02302(17) Uani 1 1 d . . . . .
S24 S 0.34152(5) 0.65445(5) 0.02977(4) 0.02369(18) Uani 1 1 d . . . . .


_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
Ag1 C37 2.187(4) . ?
Ag1 S1 2.5046(9) . ?
Ag1 S6 2.5496(9) . ?
Ag1 Ag2 2.9132(4) . ?
Ag1 Ag3 2.9784(4) . ?
Ag2 C37 2.215(4) . ?
Ag2 S2 2.5121(9) . ?
Ag2 S3 2.5270(9) . ?
Ag2 Ag3 2.9714(4) . ?
Ag3 C37 2.266(4) . ?
Ag3 S5 2.5018(9) . ?
Ag3 S4 2.5163(9) . ?
Ag3 Ag6 3.2313(5) . ?
Ag4 C45 2.152(4) . ?
Ag4 S9 2.4967(9) . ?
Ag4 S3 2.5422(9) . ?
Ag4 Ag5 2.9153(4) . ?
Ag4 Ag6 2.9839(4) . ?
Ag5 C45 2.212(4) . ?
Ag5 S10 2.5066(9) . ?
Ag5 S8 2.5385(9) . ?
Ag5 Ag6 2.9766(5) . ?
Ag6 C45 2.333(4) . ?
Ag6 S7 2.5252(9) . ?
Ag6 S4 2.5383(10) . ?
Ag7 C53 2.190(4) . ?
Ag7 S6 2.5110(9) . ?
Ag7 S11 2.5354(10) . ?
Ag7 Ag8 2.8941(4) . ?
Ag7 Ag9 2.9404(4) . ?
Ag8 C53 2.215(4) . ?
Ag8 S5 2.5156(9) . ?
Ag8 S7 2.5293(9) . ?
Ag8 Ag9 2.9910(5) . ?
Ag9 C53 2.246(4) . ?
Ag9 S12 2.5167(10) . ?
Ag9 S8 2.5232(9) . ?
Ag10 C61 2.209(4) . ?
Ag10 S2 2.5013(9) . ?
Ag10 S9 2.5363(9) . ?
Ag10 Ag11 2.9156(5) . ?
Ag10 Ag12 2.9671(4) . ?
Ag11 C61 2.281(4) . ?
Ag11 S12 2.5223(10) . ?
Ag11 S10 2.5224(10) . ?
Ag11 Ag12 2.9234(5) . ?
Ag12 C61 2.198(4) . ?
Ag12 S1 2.4957(9) . ?
Ag12 S11 2.5272(10) . ?
Ag13 C105 2.188(5) . ?
Ag13 S13 2.5083(12) . ?
Ag13 S18 2.5545(11) . ?
Ag13 Ag26 2.737(3) . ?
Ag13 Ag15 2.9164(7) . ?
Ag13 Ag14 2.9666(5) . ?
Ag13 Ag25 2.991(4) . ?
Ag14 C105 2.187(5) . ?
Ag14 S14 2.5127(12) . ?
Ag14 S15 2.5449(10) . ?
Ag14 Ag15 2.9637(7) . ?
Ag15 C105 2.213(4) . ?
Ag15 S17 2.4611(12) . ?
Ag15 S16 2.4977(12) . ?
Ag25 S14 2.418(4) . ?
Ag25 Cl2 2.603(5) . ?
Ag25 S15 2.632(4) . ?
Ag25 Ag26 2.715(5) . ?
Ag25 Ag21 3.041(4) . ?
Ag25 Ag16 3.194(4) . ?
Ag26 C105 2.311(5) . ?
Ag26 S17 2.571(3) . ?
Ag26 S16 2.611(4) . ?
Ag16 C113 2.190(4) . ?
Ag16 S21 2.5104(9) . ?
Ag16 S15 2.5294(10) . ?
Ag16 Ag18 2.8605(4) . ?
Ag16 Ag17 3.0385(5) . ?
Ag17 C113 2.303(4) . ?
Ag17 S22 2.5181(10) . ?
Ag17 S24 2.5230(10) . ?
Ag17 Ag18 3.0522(5) . ?
Ag17 Ag23 3.1639(5) . ?
Ag18 C113 2.216(4) . ?
Ag18 S16 2.5166(10) . ?
Ag18 S23 2.5189(9) . ?
Ag19 C121 2.232(5) . ?
Ag19 S13 2.5093(12) . ?
Ag19 S19 2.5182(11) . ?
Ag19 Ag20 2.9563(5) . ?
Ag19 Ag21 2.9854(5) . ?
Ag20 C121 2.195(4) . ?
Ag20 S20 2.5018(11) . ?
Ag20 S22 2.5049(10) . ?
Ag20 Ag21 2.8826(5) . ?
Ag21 C121 2.214(5) . ?
Ag21 S14 2.5141(11) . ?
Ag21 S21 2.5149(10) . ?
Ag22 C129 2.244(4) . ?
Ag22 S18 2.5030(10) . ?
Ag22 S19 2.5205(10) . ?
Ag22 Ag24 2.9130(4) . ?
Ag22 Ag23 3.0092(5) . ?
Ag23 C129 2.284(4) . ?
Ag23 S20 2.5077(10) . ?
Ag23 S24 2.5403(10) . ?
Ag23 Ag24 2.9303(5) . ?
Ag24 C129 2.158(4) . ?
Ag24 S17 2.5054(10) . ?
Ag24 S23 2.5365(9) . ?
C1 O1 1.462(5) . ?
C1 C2 1.491(6) . ?
C2 C3 1.491(7) . ?
C4 O2 1.449(5) . ?
C4 C5 1.504(6) . ?
C5 C6 1.513(7) . ?
C7 O3 1.473(5) . ?
C7 C8 1.485(7) . ?
C8 C9 1.508(8) . ?
C10 C11 1.469(13) . ?
C10 O4 1.497(8) . ?
C11 C12 1.506(12) . ?
C10B C11B 1.479(11) . ?
C10B O4 1.523(8) . ?
C11B C12B 1.480(13) . ?
C13 O5 1.463(4) . ?
C13 C14 1.502(6) . ?
C14 C15 1.506(8) . ?
C16 O6 1.464(5) . ?
C16 C17 1.498(8) . ?
C17 C18 1.529(12) . ?
C19 O7 1.470(4) . ?
C19 C20 1.484(6) . ?
C20 C21 1.487(7) . ?
C22 O8 1.472(4) . ?
C22 C23 1.505(5) . ?
C23 C24 1.524(6) . ?
C25 O9 1.466(5) . ?
C25 C26 1.493(6) . ?
C26 C27 1.506(8) . ?
C28 O10 1.465(8) . ?
C28 C29 1.490(19) . ?
C29 C30 1.522(7) . ?
C28B O10 1.469(15) . ?
C28B C29B 1.50(2) . ?
C29B C30B 1.531(9) . ?
C31 O11 1.476(5) . ?
C31 C32 1.485(7) . ?
C32 C33 1.507(8) . ?
C34 O12 1.474(5) . ?
C34 C35 1.480(6) . ?
C35 C36 1.530(7) . ?
C37 C38 1.214(5) . ?
C38 C39 1.434(5) . ?
C39 C44 1.396(5) . ?
C39 C40 1.402(6) . ?
C40 C41 1.391(6) . ?
C41 C42 1.385(7) . ?
C42 C43 1.377(6) . ?
C43 C44 1.380(6) . ?
C45 C46 1.212(5) . ?
C46 C47 1.436(5) . ?
C47 C48 1.393(5) . ?
C47 C52 1.394(5) . ?
C48 C49 1.379(5) . ?
C49 C50 1.381(6) . ?
C50 C51 1.384(6) . ?
C51 C52 1.386(6) . ?
C53 C54 1.215(6) . ?
C54 C55 1.433(6) . ?
C55 C60 1.397(8) . ?
C55 C56 1.401(7) . ?
C56 C57 1.385(8) . ?
C57 C58 1.368(12) . ?
C58 C59 1.379(12) . ?
C59 C60 1.384(8) . ?
C61 C62 1.212(6) . ?
C62 C63 1.432(5) . ?
C63 C64 1.389(6) . ?
C63 C68 1.397(6) . ?
C64 C65 1.394(7) . ?
C65 C66 1.370(9) . ?
C66 C67 1.367(8) . ?
C67 C68 1.388(7) . ?
C69 O13 1.468(6) . ?
C69 C70 1.490(7) . ?
C70 C71 1.496(6) . ?
C72 O14 1.488(12) . ?
C72 C73 1.538(9) . ?
C73 C74 1.506(10) . ?
C72B O14 1.453(12) . ?
C72B C73B 1.502(19) . ?
C73B C74B 1.462(19) . ?
C75 O15 1.466(6) . ?
C75 C76 1.470(7) . ?
C76 C77 1.480(8) . ?
C78 O16 1.475(5) . ?
C78 C79 1.497(6) . ?
C79 C80 1.522(8) . ?
C81 O17 1.505(13) . ?
C81 C82 1.58(3) . ?
C82 C83 1.121(15) . ?
C84 O18 1.444(12) . ?
C84 C85 1.57(2) . ?
C85 C86 1.473(14) . ?
C87 O19 1.465(12) . ?
C87 C88 1.521(9) . ?
C88 C89 1.545(8) . ?
C81B O17 1.502(13) . ?
C81B C82B 1.58(3) . ?
C82B C83B 1.146(15) . ?
C84B O18 1.446(12) . ?
C84B C85B 1.57(2) . ?
C85B C86B 1.446(13) . ?
C87B O19 1.462(12) . ?
C87B C88B 1.483(18) . ?
C88B C89B 1.572(14) . ?
C90 O20 1.461(4) . ?
C90 C91 1.502(6) . ?
C91 C92 1.521(6) . ?
C93 O21 1.470(5) . ?
C93 C94 1.483(7) . ?
C94 C95 1.503(7) . ?
C96 O22 1.458(4) . ?
C96 C97 1.503(6) . ?
C97 C98 1.511(7) . ?
C99 O23 1.458(4) . ?
C99 C100 1.498(6) . ?
C100 C101 1.485(8) . ?
C102 O24 1.470(4) . ?
C102 C103 1.497(6) . ?
C103 C104 1.516(6) . ?
C105 C106 1.233(6) . ?
C106 C107 1.435(6) . ?
C107 C112 1.393(7) . ?
C107 C108 1.396(6) . ?
C108 C109 1.386(7) . ?
C109 C110 1.365(8) . ?
C110 C111 1.392(8) . ?
C111 C112 1.368(7) . ?
C113 C114 1.209(5) . ?
C114 C115 1.439(6) . ?
C115 C120 1.384(7) . ?
C115 C116 1.402(7) . ?
C116 C117 1.379(7) . ?
C117 C118 1.346(9) . ?
C118 C119 1.372(10) . ?
C119 C120 1.415(8) . ?
C121 C122 1.219(6) . ?
C122 C123 1.426(6) . ?
C123 C128 1.390(7) . ?
C123 C124 1.393(6) . ?
C124 C125 1.384(7) . ?
C125 C126 1.361(9) . ?
C126 C127 1.392(10) . ?
C127 C128 1.374(8) . ?
C129 C130 1.217(5) . ?
C130 C131 1.436(5) . ?
C131 C136 1.392(6) . ?
C131 C132 1.394(6) . ?
C132 C133 1.378(6) . ?
C133 C134 1.373(7) . ?
C134 C135 1.388(7) . ?
C135 C136 1.393(6) . ?
F13 P13 1.574(4) . ?
F14 P13 1.546(4) . ?
F15 P13 1.583(5) . ?
F16 P13 1.578(4) . ?
F17 P13 1.565(4) . ?
F18 P13 1.517(5) . ?
F19 P14 1.467(7) . ?
F20 P14 1.463(5) . ?
F21 P14 1.560(4) . ?
F22 P14 1.589(4) . ?
F23 P14 1.483(7) . ?
F24 P14 1.530(6) . ?
O1 P1 1.570(3) . ?
O2 P1 1.567(3) . ?
O3 P2 1.579(3) . ?
O4 P2 1.568(3) . ?
O5 P3 1.573(3) . ?
O6 P3 1.569(3) . ?
O7 P4 1.574(3) . ?
O8 P4 1.577(3) . ?
O9 P5 1.572(3) . ?
O10 P5 1.570(3) . ?
O11 P6 1.578(3) . ?
O12 P6 1.575(3) . ?
O13 P7 1.580(4) . ?
O14 P7 1.565(4) . ?
O15 P8 1.577(3) . ?
O16 P8 1.582(3) . ?
O17 P9 1.576(3) . ?
O18 P9 1.582(3) . ?
O19 P10 1.571(3) . ?
O20 P10 1.579(3) . ?
O21 P11 1.573(3) . ?
O22 P11 1.575(3) . ?
O23 P12 1.567(3) . ?
O24 P12 1.574(3) . ?
P1 S1 2.0146(13) . ?
P1 S2 2.0197(13) . ?
P2 S4 2.0040(13) . ?
P2 S3 2.0079(12) . ?
P3 S5 2.0046(13) . ?
P3 S6 2.0059(13) . ?
P4 S8 2.0078(13) . ?
P4 S7 2.0083(12) . ?
P5 S9 2.0059(13) . ?
P5 S10 2.0077(13) . ?
P6 S12 2.0049(13) . ?
P6 S11 2.0069(13) . ?
P7 S13 2.0101(17) . ?
P7 S14 2.0115(16) . ?
P8 S16 2.0020(14) . ?
P8 S15 2.0060(14) . ?
P9 S17 1.9938(15) . ?
P9 S18 2.0149(15) . ?
P10 S19 2.0025(14) . ?
P10 S20 2.0092(13) . ?
P11 S21 2.0086(13) . ?
P11 S22 2.0181(13) . ?
P12 S23 2.0089(13) . ?
P12 S24 2.0160(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Ag1 S1 128.93(10) . . ?
C37 Ag1 S6 123.35(10) . . ?
S1 Ag1 S6 103.53(3) . . ?
C37 Ag1 Ag2 48.99(10) . . ?
S1 Ag1 Ag2 96.05(2) . . ?
S6 Ag1 Ag2 153.87(2) . . ?
C37 Ag1 Ag3 49.16(10) . . ?
S1 Ag1 Ag3 151.16(3) . . ?
S6 Ag1 Ag3 95.13(2) . . ?
Ag2 Ag1 Ag3 60.564(10) . . ?
C37 Ag2 S2 129.52(10) . . ?
C37 Ag2 S3 124.30(10) . . ?
S2 Ag2 S3 103.84(3) . . ?
C37 Ag2 Ag1 48.15(10) . . ?
S2 Ag2 Ag1 96.93(2) . . ?
S3 Ag2 Ag1 149.56(2) . . ?
C37 Ag2 Ag3 49.20(9) . . ?
S2 Ag2 Ag3 151.74(2) . . ?
S3 Ag2 Ag3 91.83(2) . . ?
Ag1 Ag2 Ag3 60.803(10) . . ?
C37 Ag3 S5 117.64(10) . . ?
C37 Ag3 S4 121.65(10) . . ?
S5 Ag3 S4 106.29(3) . . ?
C37 Ag3 Ag2 47.74(10) . . ?
S5 Ag3 Ag2 154.34(2) . . ?
S4 Ag3 Ag2 99.08(2) . . ?
C37 Ag3 Ag1 46.90(9) . . ?
S5 Ag3 Ag1 95.81(2) . . ?
S4 Ag3 Ag1 157.53(2) . . ?
Ag2 Ag3 Ag1 58.632(10) . . ?
C37 Ag3 Ag6 146.60(10) . . ?
S5 Ag3 Ag6 94.21(2) . . ?
S4 Ag3 Ag6 50.56(2) . . ?
Ag2 Ag3 Ag6 99.033(14) . . ?
Ag1 Ag3 Ag6 124.961(17) . . ?
C45 Ag4 S9 134.44(10) . . ?
C45 Ag4 S3 127.90(10) . . ?
S9 Ag4 S3 96.30(3) . . ?
C45 Ag4 Ag5 48.97(10) . . ?
S9 Ag4 Ag5 97.20(2) . . ?
S3 Ag4 Ag5 152.92(2) . . ?
C45 Ag4 Ag6 50.93(10) . . ?
S9 Ag4 Ag6 145.76(2) . . ?
S3 Ag4 Ag6 95.99(2) . . ?
Ag5 Ag4 Ag6 60.593(10) . . ?
C45 Ag5 S10 131.97(10) . . ?
C45 Ag5 S8 124.72(10) . . ?
S10 Ag5 S8 101.70(3) . . ?
C45 Ag5 Ag4 47.21(10) . . ?
S10 Ag5 Ag4 96.10(2) . . ?
S8 Ag5 Ag4 153.12(2) . . ?
C45 Ag5 Ag6 50.86(10) . . ?
S10 Ag5 Ag6 145.71(3) . . ?
S8 Ag5 Ag6 93.88(2) . . ?
Ag4 Ag5 Ag6 60.843(10) . . ?
C45 Ag6 S7 118.11(10) . . ?
C45 Ag6 S4 112.87(9) . . ?
S7 Ag6 S4 110.82(3) . . ?
C45 Ag6 Ag5 47.36(9) . . ?
S7 Ag6 Ag5 97.00(2) . . ?
S4 Ag6 Ag5 152.05(2) . . ?
C45 Ag6 Ag4 45.75(9) . . ?
S7 Ag6 Ag4 155.54(2) . . ?
S4 Ag6 Ag4 93.55(2) . . ?
Ag5 Ag6 Ag4 58.563(10) . . ?
C45 Ag6 Ag3 139.61(9) . . ?
S7 Ag6 Ag3 102.10(2) . . ?
S4 Ag6 Ag3 49.96(2) . . ?
Ag5 Ag6 Ag3 127.827(17) . . ?
Ag4 Ag6 Ag3 95.039(13) . . ?
C53 Ag7 S6 131.81(11) . . ?
C53 Ag7 S11 127.93(10) . . ?
S6 Ag7 S11 97.48(3) . . ?
C53 Ag7 Ag8 49.29(10) . . ?
S6 Ag7 Ag8 97.08(2) . . ?
S11 Ag7 Ag8 154.28(3) . . ?
C53 Ag7 Ag9 49.30(11) . . ?
S6 Ag7 Ag9 151.38(2) . . ?
S11 Ag7 Ag9 96.72(2) . . ?
Ag8 Ag7 Ag9 61.673(11) . . ?
C53 Ag8 S5 131.87(10) . . ?
C53 Ag8 S7 123.46(10) . . ?
S5 Ag8 S7 102.87(3) . . ?
C53 Ag8 Ag7 48.56(10) . . ?
S5 Ag8 Ag7 96.20(2) . . ?
S7 Ag8 Ag7 151.15(3) . . ?
C53 Ag8 Ag9 48.33(11) . . ?
S5 Ag8 Ag9 148.29(2) . . ?
S7 Ag8 Ag9 93.72(2) . . ?
Ag7 Ag8 Ag9 59.926(10) . . ?
C53 Ag9 S12 123.83(10) . . ?
C53 Ag9 S8 124.44(10) . . ?
S12 Ag9 S8 105.70(3) . . ?
C53 Ag9 Ag7 47.67(10) . . ?
S12 Ag9 Ag7 95.47(2) . . ?
S8 Ag9 Ag7 154.16(2) . . ?
C53 Ag9 Ag8 47.45(10) . . ?
S12 Ag9 Ag8 151.87(2) . . ?
S8 Ag9 Ag8 97.56(2) . . ?
Ag7 Ag9 Ag8 58.401(10) . . ?
C61 Ag10 S2 127.36(10) . . ?
C61 Ag10 S9 120.45(11) . . ?
S2 Ag10 S9 107.05(3) . . ?
C61 Ag10 Ag11 50.60(10) . . ?
S2 Ag10 Ag11 151.46(3) . . ?
S9 Ag10 Ag11 92.50(2) . . ?
C61 Ag10 Ag12 47.52(10) . . ?
S2 Ag10 Ag12 97.35(2) . . ?
S9 Ag10 Ag12 151.47(2) . . ?
Ag11 Ag10 Ag12 59.590(10) . . ?
C61 Ag11 S12 117.20(10) . . ?
C61 Ag11 S10 117.68(10) . . ?
S12 Ag11 S10 101.70(3) . . ?
C61 Ag11 Ag10 48.45(9) . . ?
S12 Ag11 Ag10 158.12(3) . . ?
S10 Ag11 Ag10 100.05(2) . . ?
C61 Ag11 Ag12 48.03(10) . . ?
S12 Ag11 Ag12 97.05(2) . . ?
S10 Ag11 Ag12 160.79(2) . . ?
Ag10 Ag11 Ag12 61.081(11) . . ?
C61 Ag12 S1 128.23(10) . . ?
C61 Ag12 S11 126.58(10) . . ?
S1 Ag12 S11 103.70(3) . . ?
C61 Ag12 Ag11 50.51(10) . . ?
S1 Ag12 Ag11 145.96(2) . . ?
S11 Ag12 Ag11 94.20(2) . . ?
C61 Ag12 Ag10 47.85(10) . . ?
S1 Ag12 Ag10 94.30(2) . . ?
S11 Ag12 Ag10 150.39(2) . . ?
Ag11 Ag12 Ag10 59.329(10) . . ?
C105 Ag13 S13 129.43(13) . . ?
C105 Ag13 S18 128.50(13) . . ?
S13 Ag13 S18 100.74(4) . . ?
C105 Ag13 Ag26 54.60(13) . . ?
S13 Ag13 Ag26 141.48(7) . . ?
S18 Ag13 Ag26 95.02(8) . . ?
C105 Ag13 Ag15 48.86(11) . . ?
S13 Ag13 Ag15 149.46(3) . . ?
S18 Ag13 Ag15 94.66(3) . . ?
C105 Ag13 Ag14 47.30(12) . . ?
S13 Ag13 Ag14 95.78(3) . . ?
S18 Ag13 Ag14 150.62(3) . . ?
Ag15 Ag13 Ag14 60.494(16) . . ?
C105 Ag13 Ag25 64.68(15) . . ?
S13 Ag13 Ag25 89.10(8) . . ?
S18 Ag13 Ag25 136.23(9) . . ?
Ag26 Ag13 Ag25 56.37(10) . . ?
C105 Ag14 S14 129.67(12) . . ?
C105 Ag14 S15 127.79(12) . . ?
S14 Ag14 S15 100.19(3) . . ?
C105 Ag14 Ag15 48.02(12) . . ?
S14 Ag14 Ag15 149.48(3) . . ?
S15 Ag14 Ag15 97.48(3) . . ?
C105 Ag14 Ag13 47.31(12) . . ?
S14 Ag14 Ag13 96.69(3) . . ?
S15 Ag14 Ag13 153.01(3) . . ?
Ag15 Ag14 Ag13 58.914(16) . . ?
C105 Ag15 S17 129.03(12) . . ?
C105 Ag15 S16 120.99(12) . . ?
S17 Ag15 S16 104.56(4) . . ?
C105 Ag15 Ag13 48.12(12) . . ?
S17 Ag15 Ag13 98.03(3) . . ?
S16 Ag15 Ag13 153.14(3) . . ?
C105 Ag15 Ag14 47.30(12) . . ?
S17 Ag15 Ag14 154.90(3) . . ?
S16 Ag15 Ag14 93.75(3) . . ?
Ag13 Ag15 Ag14 60.592(16) . . ?
S14 Ag25 Cl2 121.63(17) . . ?
S14 Ag25 S15 100.31(15) . . ?
Cl2 Ag25 S15 114.80(16) . . ?
S14 Ag25 Ag26 153.5(2) . . ?
Cl2 Ag25 Ag26 67.05(12) . . ?
S15 Ag25 Ag26 97.06(15) . . ?
S14 Ag25 Ag13 98.19(14) . . ?
Cl2 Ag25 Ag13 79.19(11) . . ?
S15 Ag25 Ag13 144.78(17) . . ?
Ag26 Ag25 Ag13 57.09(11) . . ?
S14 Ag25 Ag21 53.37(9) . . ?
Cl2 Ag25 Ag21 72.31(11) . . ?
S15 Ag25 Ag21 105.97(14) . . ?
Ag26 Ag25 Ag21 138.78(18) . . ?
Ag13 Ag25 Ag21 109.14(13) . . ?
S14 Ag25 Ag16 107.76(14) . . ?
Cl2 Ag25 Ag16 69.41(10) . . ?
S15 Ag25 Ag16 50.34(7) . . ?
Ag26 Ag25 Ag16 98.74(14) . . ?
Ag13 Ag25 Ag16 146.55(16) . . ?
Ag21 Ag25 Ag16 72.50(9) . . ?
C105 Ag26 S17 119.56(18) . . ?
C105 Ag26 S16 112.75(17) . . ?
S17 Ag26 S16 98.38(11) . . ?
C105 Ag26 Ag25 68.61(18) . . ?
S17 Ag26 Ag25 155.82(15) . . ?
S16 Ag26 Ag25 98.52(14) . . ?
C105 Ag26 Ag13 50.51(13) . . ?
S17 Ag26 Ag13 100.09(12) . . ?
S16 Ag26 Ag13 160.00(14) . . ?
Ag25 Ag26 Ag13 66.54(11) . . ?
C113 Ag16 S21 124.28(10) . . ?
C113 Ag16 S15 129.34(10) . . ?
S21 Ag16 S15 102.83(3) . . ?
C113 Ag16 Ag18 49.92(10) . . ?
S21 Ag16 Ag18 154.46(3) . . ?
S15 Ag16 Ag18 94.64(2) . . ?
C113 Ag16 Ag17 49.04(9) . . ?
S21 Ag16 Ag17 94.90(2) . . ?
S15 Ag16 Ag17 151.18(3) . . ?
Ag18 Ag16 Ag17 62.230(11) . . ?
C113 Ag16 Ag25 134.93(12) . . ?
S21 Ag16 Ag25 89.20(8) . . ?
S15 Ag16 Ag25 53.24(8) . . ?
Ag18 Ag16 Ag25 86.47(8) . . ?
Ag17 Ag16 Ag25 105.25(8) . . ?
C113 Ag17 S22 119.03(9) . . ?
C113 Ag17 S24 115.00(9) . . ?
S22 Ag17 S24 113.74(3) . . ?
C113 Ag17 Ag16 45.89(9) . . ?
S22 Ag17 Ag16 95.45(2) . . ?
S24 Ag17 Ag16 150.73(2) . . ?
C113 Ag17 Ag18 46.32(9) . . ?
S22 Ag17 Ag18 151.02(3) . . ?
S24 Ag17 Ag18 94.71(2) . . ?
Ag16 Ag17 Ag18 56.022(10) . . ?
C113 Ag17 Ag23 138.40(9) . . ?
S22 Ag17 Ag23 100.61(2) . . ?
S24 Ag17 Ag23 51.57(2) . . ?
Ag16 Ag17 Ag23 123.157(17) . . ?
Ag18 Ag17 Ag23 92.662(14) . . ?
C113 Ag18 S16 131.89(10) . . ?
C113 Ag18 S23 121.19(10) . . ?
S16 Ag18 S23 101.29(3) . . ?
C113 Ag18 Ag16 49.11(10) . . ?
S16 Ag18 Ag16 99.19(2) . . ?
S23 Ag18 Ag16 154.97(2) . . ?
C113 Ag18 Ag17 48.74(9) . . ?
S16 Ag18 Ag17 154.93(3) . . ?
S23 Ag18 Ag17 94.28(2) . . ?
Ag16 Ag18 Ag17 61.747(11) . . ?
C121 Ag19 S13 122.42(12) . . ?
C121 Ag19 S19 123.37(13) . . ?
S13 Ag19 S19 105.22(4) . . ?
C121 Ag19 Ag20 47.56(11) . . ?
S13 Ag19 Ag20 154.42(3) . . ?
S19 Ag19 Ag20 97.84(3) . . ?
C121 Ag19 Ag21 47.57(12) . . ?
S13 Ag19 Ag21 97.33(3) . . ?
S19 Ag19 Ag21 154.68(3) . . ?
Ag20 Ag19 Ag21 58.042(12) . . ?
C121 Ag20 S20 124.45(12) . . ?
C121 Ag20 S22 130.54(12) . . ?
S20 Ag20 S22 100.91(3) . . ?
C121 Ag20 Ag21 49.46(12) . . ?
S20 Ag20 Ag21 152.58(3) . . ?
S22 Ag20 Ag21 98.31(2) . . ?
C121 Ag20 Ag19 48.65(12) . . ?
S20 Ag20 Ag19 94.16(2) . . ?
S22 Ag20 Ag19 154.77(3) . . ?
Ag21 Ag20 Ag19 61.485(12) . . ?
C121 Ag21 S14 123.03(12) . . ?
C121 Ag21 S21 128.65(12) . . ?
S14 Ag21 S21 104.38(3) . . ?
C121 Ag21 Ag20 48.88(12) . . ?
S14 Ag21 Ag20 153.02(3) . . ?
S21 Ag21 Ag20 95.91(2) . . ?
C121 Ag21 Ag19 48.09(12) . . ?
S14 Ag21 Ag19 94.63(3) . . ?
S21 Ag21 Ag19 151.78(3) . . ?
Ag20 Ag21 Ag19 60.473(12) . . ?
C121 Ag21 Ag25 131.53(14) . . ?
S14 Ag21 Ag25 50.51(9) . . ?
S21 Ag21 Ag25 92.63(8) . . ?
Ag20 Ag21 Ag25 111.82(8) . . ?
Ag19 Ag21 Ag25 83.45(8) . . ?
C129 Ag22 S18 130.55(11) . . ?
C129 Ag22 S19 119.72(10) . . ?
S18 Ag22 S19 104.19(3) . . ?
C129 Ag22 Ag24 47.31(10) . . ?
S18 Ag22 Ag24 98.71(3) . . ?
S19 Ag22 Ag24 154.06(3) . . ?
C129 Ag22 Ag23 48.92(10) . . ?
S18 Ag22 Ag23 151.50(3) . . ?
S19 Ag22 Ag23 95.02(2) . . ?
Ag24 Ag22 Ag23 59.287(11) . . ?
C129 Ag23 S20 117.19(10) . . ?
C129 Ag23 S24 117.11(10) . . ?
S20 Ag23 S24 109.90(3) . . ?
C129 Ag23 Ag24 46.90(10) . . ?
S20 Ag23 Ag24 154.54(3) . . ?
S24 Ag23 Ag24 95.54(2) . . ?
C129 Ag23 Ag22 47.78(10) . . ?
S20 Ag23 Ag22 95.82(2) . . ?
S24 Ag23 Ag22 154.20(2) . . ?
Ag24 Ag23 Ag22 58.720(11) . . ?
C129 Ag23 Ag17 146.71(10) . . ?
S20 Ag23 Ag17 95.33(3) . . ?
S24 Ag23 Ag17 51.08(2) . . ?
Ag24 Ag23 Ag17 100.249(14) . . ?
Ag22 Ag23 Ag17 126.533(18) . . ?
C129 Ag24 S17 131.68(11) . . ?
C129 Ag24 S23 129.56(11) . . ?
S17 Ag24 S23 98.00(3) . . ?
C129 Ag24 Ag22 49.84(11) . . ?
S17 Ag24 Ag22 93.90(3) . . ?
S23 Ag24 Ag22 150.63(2) . . ?
C129 Ag24 Ag23 50.60(11) . . ?
S17 Ag24 Ag23 146.06(3) . . ?
S23 Ag24 Ag23 94.72(2) . . ?
Ag22 Ag24 Ag23 61.993(11) . . ?
O1 C1 C2 108.5(3) . . ?
C1 C2 C3 113.3(4) . . ?
O2 C4 C5 107.7(3) . . ?
C4 C5 C6 113.5(4) . . ?
O3 C7 C8 108.8(4) . . ?
C7 C8 C9 112.4(4) . . ?
C11 C10 O4 111.3(7) . . ?
C10 C11 C12 113.5(10) . . ?
C11B C10B O4 103.8(7) . . ?
C10B C11B C12B 112.1(8) . . ?
O5 C13 C14 107.4(3) . . ?
C13 C14 C15 114.7(5) . . ?
O6 C16 C17 106.4(4) . . ?
C16 C17 C18 108.4(6) . . ?
O7 C19 C20 110.7(3) . . ?
C19 C20 C21 115.8(4) . . ?
O8 C22 C23 108.1(3) . . ?
C22 C23 C24 110.4(4) . . ?
O9 C25 C26 107.9(4) . . ?
C25 C26 C27 114.1(5) . . ?
O10 C28 C29 107.6(10) . . ?
C28 C29 C30 114.1(12) . . ?
O10 C28B C29B 111.6(17) . . ?
C28B C29B C30B 113(3) . . ?
O11 C31 C32 108.7(4) . . ?
C31 C32 C33 112.8(5) . . ?
O12 C34 C35 107.8(4) . . ?
C34 C35 C36 110.1(5) . . ?
C38 C37 Ag1 143.2(3) . . ?
C38 C37 Ag2 130.3(3) . . ?
Ag1 C37 Ag2 82.86(13) . . ?
C38 C37 Ag3 111.9(3) . . ?
Ag1 C37 Ag3 83.93(13) . . ?
Ag2 C37 Ag3 83.06(13) . . ?
C37 C38 C39 177.7(4) . . ?
C44 C39 C40 119.0(4) . . ?
C44 C39 C38 119.9(4) . . ?
C40 C39 C38 121.1(4) . . ?
C41 C40 C39 120.0(4) . . ?
C42 C41 C40 120.0(4) . . ?
C43 C42 C41 120.2(4) . . ?
C42 C43 C44 120.5(4) . . ?
C43 C44 C39 120.3(4) . . ?
C46 C45 Ag4 150.3(3) . . ?
C46 C45 Ag5 124.7(3) . . ?
Ag4 C45 Ag5 83.81(13) . . ?
C46 C45 Ag6 106.7(3) . . ?
Ag4 C45 Ag6 83.32(13) . . ?
Ag5 C45 Ag6 81.78(12) . . ?
C45 C46 C47 177.4(4) . . ?
C48 C47 C52 119.4(3) . . ?
C48 C47 C46 121.4(3) . . ?
C52 C47 C46 119.2(3) . . ?
C49 C48 C47 120.3(4) . . ?
C48 C49 C50 120.2(4) . . ?
C49 C50 C51 120.0(4) . . ?
C50 C51 C52 120.3(4) . . ?
C51 C52 C47 119.8(4) . . ?
C54 C53 Ag7 136.8(3) . . ?
C54 C53 Ag8 129.5(3) . . ?
Ag7 C53 Ag8 82.15(13) . . ?
C54 C53 Ag9 123.4(3) . . ?
Ag7 C53 Ag9 83.03(14) . . ?
Ag8 C53 Ag9 84.22(14) . . ?
C53 C54 C55 179.7(5) . . ?
C60 C55 C56 119.2(5) . . ?
C60 C55 C54 120.4(4) . . ?
C56 C55 C54 120.4(5) . . ?
C57 C56 C55 120.0(6) . . ?
C58 C57 C56 120.1(7) . . ?
C57 C58 C59 120.8(6) . . ?
C58 C59 C60 120.1(7) . . ?
C59 C60 C55 119.8(6) . . ?
C62 C61 Ag12 132.6(3) . . ?
C62 C61 Ag10 137.0(3) . . ?
Ag12 C61 Ag10 84.64(14) . . ?
C62 C61 Ag11 119.5(3) . . ?
Ag12 C61 Ag11 81.47(13) . . ?
Ag10 C61 Ag11 80.96(13) . . ?
C61 C62 C63 176.6(4) . . ?
C64 C63 C68 118.9(4) . . ?
C64 C63 C62 122.5(4) . . ?
C68 C63 C62 118.6(4) . . ?
C63 C64 C65 119.9(5) . . ?
C66 C65 C64 120.2(5) . . ?
C67 C66 C65 120.7(5) . . ?
C66 C67 C68 119.9(5) . . ?
C67 C68 C63 120.4(5) . . ?
O13 C69 C70 107.9(4) . . ?
C69 C70 C71 114.7(6) . . ?
O14 C72 C73 118.9(14) . . ?
C74 C73 C72 132(2) . . ?
O14 C72B C73B 105.3(14) . . ?
C74B C73B C72B 107(2) . . ?
O15 C75 C76 119.7(6) . . ?
C75 C76 C77 103.5(7) . . ?
O16 C78 C79 108.6(3) . . ?
C78 C79 C80 112.6(4) . . ?
O17 C81 C82 104.6(17) . . ?
C83 C82 C81 139(2) . . ?
O18 C84 C85 103.7(13) . . ?
C86 C85 C84 112(2) . . ?
O19 C87 C88 110.1(11) . . ?
C87 C88 C89 104.6(11) . . ?
O17 C81B C82B 103.2(16) . . ?
C83B C82B C81B 125(2) . . ?
O18 C84B C85B 107.3(12) . . ?
C86B C85B C84B 108(2) . . ?
O19 C87B C88B 110.7(14) . . ?
C87B C88B C89B 105.9(12) . . ?
O20 C90 C91 107.9(3) . . ?
C90 C91 C92 111.2(4) . . ?
O21 C93 C94 109.3(4) . . ?
C93 C94 C95 114.1(4) . . ?
O22 C96 C97 107.7(3) . . ?
C96 C97 C98 113.6(4) . . ?
O23 C99 C100 108.9(3) . . ?
C101 C100 C99 112.5(4) . . ?
O24 C102 C103 111.0(3) . . ?
C102 C103 C104 111.5(4) . . ?
C106 C105 Ag14 128.4(4) . . ?
C106 C105 Ag13 140.4(4) . . ?
Ag14 C105 Ag13 85.39(17) . . ?
C106 C105 Ag15 116.1(4) . . ?
Ag14 C105 Ag15 84.68(15) . . ?
Ag13 C105 Ag15 83.02(15) . . ?
C106 C105 Ag26 127.5(4) . . ?
Ag13 C105 Ag26 74.89(15) . . ?
C105 C106 C107 176.7(5) . . ?
C112 C107 C108 118.9(4) . . ?
C112 C107 C106 119.3(4) . . ?
C108 C107 C106 121.7(4) . . ?
C109 C108 C107 119.5(5) . . ?
C110 C109 C108 121.0(5) . . ?
C109 C110 C111 119.8(5) . . ?
C112 C111 C110 119.9(5) . . ?
C111 C112 C107 120.9(5) . . ?
C114 C113 Ag16 144.2(3) . . ?
C114 C113 Ag18 132.7(3) . . ?
Ag16 C113 Ag18 80.97(13) . . ?
C114 C113 Ag17 106.6(3) . . ?
Ag16 C113 Ag17 85.07(13) . . ?
Ag18 C113 Ag17 84.94(13) . . ?
C113 C114 C115 178.5(4) . . ?
C120 C115 C116 119.8(4) . . ?
C120 C115 C114 120.4(4) . . ?
C116 C115 C114 119.8(4) . . ?
C117 C116 C115 119.9(5) . . ?
C118 C117 C116 120.2(6) . . ?
C117 C118 C119 121.7(5) . . ?
C118 C119 C120 119.6(6) . . ?
C115 C120 C119 118.7(6) . . ?
C122 C121 Ag20 128.9(4) . . ?
C122 C121 Ag21 133.4(4) . . ?
Ag20 C121 Ag21 81.66(15) . . ?
C122 C121 Ag19 127.3(3) . . ?
Ag20 C121 Ag19 83.78(16) . . ?
Ag21 C121 Ag19 84.35(16) . . ?
C121 C122 C123 177.9(5) . . ?
C128 C123 C124 118.1(4) . . ?
C128 C123 C122 119.8(4) . . ?
C124 C123 C122 122.1(4) . . ?
C125 C124 C123 120.5(5) . . ?
C126 C125 C124 120.4(5) . . ?
C125 C126 C127 120.3(5) . . ?
C128 C127 C126 119.2(6) . . ?
C127 C128 C123 121.4(6) . . ?
C130 C129 Ag24 153.1(3) . . ?
C130 C129 Ag22 118.9(3) . . ?
Ag24 C129 Ag22 82.85(14) . . ?
C130 C129 Ag23 113.8(3) . . ?
Ag24 C129 Ag23 82.50(13) . . ?
Ag22 C129 Ag23 83.30(13) . . ?
C129 C130 C131 177.9(4) . . ?
C136 C131 C132 119.3(4) . . ?
C136 C131 C130 121.3(4) . . ?
C132 C131 C130 119.4(4) . . ?
C133 C132 C131 120.4(4) . . ?
C134 C133 C132 120.4(5) . . ?
C133 C134 C135 120.2(4) . . ?
C134 C135 C136 119.9(5) . . ?
C131 C136 C135 119.9(4) . . ?
C1 O1 P1 124.6(2) . . ?
C4 O2 P1 126.6(2) . . ?
C7 O3 P2 120.9(3) . . ?
C10 O4 P2 127.6(4) . . ?
C10B O4 P2 115.0(4) . . ?
C13 O5 P3 121.1(2) . . ?
C16 O6 P3 122.5(3) . . ?
C19 O7 P4 121.7(2) . . ?
C22 O8 P4 119.7(2) . . ?
C25 O9 P5 121.5(3) . . ?
C28 O10 P5 120.9(9) . . ?
C28B O10 P5 128(2) . . ?
C31 O11 P6 120.0(3) . . ?
C34 O12 P6 119.6(3) . . ?
C69 O13 P7 120.8(3) . . ?
C72B O14 P7 119.4(9) . . ?
C72 O14 P7 122.0(11) . . ?
C75 O15 P8 119.4(3) . . ?
C78 O16 P8 119.8(2) . . ?
C81B O17 P9 119.0(7) . . ?
C81 O17 P9 119.4(8) . . ?
C84 O18 P9 121.3(12) . . ?
C84B O18 P9 125.5(15) . . ?
C87B O19 P10 127.1(12) . . ?
C87 O19 P10 118.8(12) . . ?
C90 O20 P10 120.7(2) . . ?
C93 O21 P11 121.5(3) . . ?
C96 O22 P11 125.8(2) . . ?
C99 O23 P12 124.4(2) . . ?
C102 O24 P12 122.1(2) . . ?
O2 P1 O1 100.24(15) . . ?
O2 P1 S1 107.86(12) . . ?
O1 P1 S1 109.12(11) . . ?
O2 P1 S2 110.15(12) . . ?
O1 P1 S2 108.56(11) . . ?
S1 P1 S2 119.24(6) . . ?
O4 P2 O3 108.37(18) . . ?
O4 P2 S4 111.59(12) . . ?
O3 P2 S4 102.35(12) . . ?
O4 P2 S3 102.54(12) . . ?
O3 P2 S3 111.33(12) . . ?
S4 P2 S3 120.44(6) . . ?
O6 P3 O5 107.71(15) . . ?
O6 P3 S5 102.51(11) . . ?
O5 P3 S5 111.43(11) . . ?
O6 P3 S6 111.61(12) . . ?
O5 P3 S6 103.05(10) . . ?
S5 P3 S6 120.20(6) . . ?
O7 P4 O8 107.41(14) . . ?
O7 P4 S8 110.62(11) . . ?
O8 P4 S8 104.24(11) . . ?
O7 P4 S7 103.23(10) . . ?
O8 P4 S7 110.25(11) . . ?
S8 P4 S7 120.59(6) . . ?
O10 P5 O9 108.27(16) . . ?
O10 P5 S9 110.86(11) . . ?
O9 P5 S9 102.88(11) . . ?
O10 P5 S10 102.79(11) . . ?
O9 P5 S10 110.61(11) . . ?
S9 P5 S10 121.10(6) . . ?
O12 P6 O11 107.39(15) . . ?
O12 P6 S12 110.24(12) . . ?
O11 P6 S12 103.82(12) . . ?
O12 P6 S11 104.01(11) . . ?
O11 P6 S11 110.55(12) . . ?
S12 P6 S11 120.35(6) . . ?
O14 P7 O13 108.6(2) . . ?
O14 P7 S13 103.78(15) . . ?
O13 P7 S13 109.45(16) . . ?
O14 P7 S14 110.46(18) . . ?
O13 P7 S14 102.50(14) . . ?
S13 P7 S14 121.69(7) . . ?
O15 P8 O16 106.98(16) . . ?
O15 P8 S16 104.64(12) . . ?
O16 P8 S16 109.54(12) . . ?
O15 P8 S15 110.56(13) . . ?
O16 P8 S15 104.78(11) . . ?
S16 P8 S15 119.79(6) . . ?
O17 P9 O18 108.35(18) . . ?
O17 P9 S17 110.67(14) . . ?
O18 P9 S17 101.81(13) . . ?
O17 P9 S18 103.87(13) . . ?
O18 P9 S18 111.91(14) . . ?
S17 P9 S18 119.98(6) . . ?
O19 P10 O20 108.11(16) . . ?
O19 P10 S19 104.20(13) . . ?
O20 P10 S19 109.71(12) . . ?
O19 P10 S20 109.92(13) . . ?
O20 P10 S20 103.67(11) . . ?
S19 P10 S20 120.80(6) . . ?
O21 P11 O22 107.33(16) . . ?
O21 P11 S21 103.17(11) . . ?
O22 P11 S21 106.21(12) . . ?
O21 P11 S22 109.58(12) . . ?
O22 P11 S22 108.84(11) . . ?
S21 P11 S22 120.93(6) . . ?
O23 P12 O24 101.98(14) . . ?
O23 P12 S23 111.06(11) . . ?
O24 P12 S23 109.33(11) . . ?
O23 P12 S24 105.21(11) . . ?
O24 P12 S24 109.02(11) . . ?
S23 P12 S24 118.88(6) . . ?
F18 P13 F14 93.3(4) . . ?
F18 P13 F17 88.3(4) . . ?
F14 P13 F17 177.8(3) . . ?
F18 P13 F13 90.9(3) . . ?
F14 P13 F13 87.5(3) . . ?
F17 P13 F13 90.9(3) . . ?
F18 P13 F16 91.8(4) . . ?
F14 P13 F16 92.8(3) . . ?
F17 P13 F16 88.6(3) . . ?
F13 P13 F16 177.3(3) . . ?
F18 P13 F15 176.6(4) . . ?
F14 P13 F15 89.8(4) . . ?
F17 P13 F15 88.6(4) . . ?
F13 P13 F15 87.7(3) . . ?
F16 P13 F15 89.6(3) . . ?
F20 P14 F19 93.0(7) . . ?
F20 P14 F23 93.7(6) . . ?
F19 P14 F23 172.9(8) . . ?
F20 P14 F24 174.7(7) . . ?
F19 P14 F24 92.1(7) . . ?
F23 P14 F24 81.1(6) . . ?
F20 P14 F21 91.1(3) . . ?
F19 P14 F21 90.1(4) . . ?
F23 P14 F21 92.0(4) . . ?
F24 P14 F21 90.1(3) . . ?
F20 P14 F22 89.8(3) . . ?
F19 P14 F22 85.2(4) . . ?
F23 P14 F22 92.6(4) . . ?
F24 P14 F22 89.4(3) . . ?
F21 P14 F22 175.2(3) . . ?
P1 S1 Ag12 104.27(5) . . ?
P1 S1 Ag1 105.82(4) . . ?
Ag12 S1 Ag1 94.75(3) . . ?
P1 S2 Ag10 103.30(4) . . ?
P1 S2 Ag2 104.68(4) . . ?
Ag10 S2 Ag2 90.64(3) . . ?
P2 S3 Ag2 106.38(5) . . ?
P2 S3 Ag4 99.59(4) . . ?
Ag2 S3 Ag4 102.93(3) . . ?
P2 S4 Ag3 104.22(4) . . ?
P2 S4 Ag6 107.00(5) . . ?
Ag3 S4 Ag6 79.48(3) . . ?
P3 S5 Ag3 102.48(4) . . ?
P3 S5 Ag8 105.49(4) . . ?
Ag3 S5 Ag8 95.50(3) . . ?
P3 S6 Ag7 105.48(4) . . ?
P3 S6 Ag1 98.78(4) . . ?
Ag7 S6 Ag1 100.30(3) . . ?
P4 S7 Ag6 108.89(5) . . ?
P4 S7 Ag8 99.85(4) . . ?
Ag6 S7 Ag8 89.48(3) . . ?
P4 S8 Ag9 97.91(4) . . ?
P4 S8 Ag5 108.46(4) . . ?
Ag9 S8 Ag5 96.54(3) . . ?
P5 S9 Ag4 103.00(4) . . ?
P5 S9 Ag10 103.64(4) . . ?
Ag4 S9 Ag10 99.82(3) . . ?
P5 S10 Ag5 103.78(4) . . ?
P5 S10 Ag11 101.37(5) . . ?
Ag5 S10 Ag11 90.18(3) . . ?
P6 S11 Ag12 103.58(5) . . ?
P6 S11 Ag7 100.90(5) . . ?
Ag12 S11 Ag7 101.70(3) . . ?
P6 S12 Ag9 103.67(5) . . ?
P6 S12 Ag11 105.88(5) . . ?
Ag9 S12 Ag11 86.19(3) . . ?
P7 S13 Ag13 104.68(6) . . ?
P7 S13 Ag19 100.58(6) . . ?
Ag13 S13 Ag19 97.28(4) . . ?
P7 S14 Ag25 106.46(11) . . ?
P7 S14 Ag14 104.05(6) . . ?
P7 S14 Ag21 101.32(6) . . ?
Ag25 S14 Ag21 76.12(11) . . ?
Ag14 S14 Ag21 99.74(4) . . ?
P8 S15 Ag16 105.16(5) . . ?
P8 S15 Ag14 100.15(5) . . ?
Ag16 S15 Ag14 98.95(3) . . ?
P8 S15 Ag25 107.63(10) . . ?
Ag16 S15 Ag25 76.42(10) . . ?
P8 S16 Ag15 106.43(5) . . ?
P8 S16 Ag18 102.34(5) . . ?
Ag15 S16 Ag18 93.87(3) . . ?
P8 S16 Ag26 104.49(9) . . ?
Ag18 S16 Ag26 84.51(7) . . ?
P9 S17 Ag15 104.88(5) . . ?
P9 S17 Ag24 101.98(5) . . ?
Ag15 S17 Ag24 101.42(4) . . ?
P9 S17 Ag26 103.50(9) . . ?
Ag24 S17 Ag26 91.77(7) . . ?
P9 S18 Ag22 100.13(5) . . ?
P9 S18 Ag13 103.61(5) . . ?
Ag22 S18 Ag13 98.32(4) . . ?
P10 S19 Ag19 100.79(5) . . ?
P10 S19 Ag22 107.17(5) . . ?
Ag19 S19 Ag22 90.49(3) . . ?
P10 S20 Ag20 102.38(5) . . ?
P10 S20 Ag23 107.90(5) . . ?
Ag20 S20 Ag23 91.69(3) . . ?
P11 S21 Ag16 103.84(4) . . ?
P11 S21 Ag21 104.61(5) . . ?
Ag16 S21 Ag21 94.46(3) . . ?
P11 S22 Ag20 103.06(5) . . ?
P11 S22 Ag17 105.16(5) . . ?
Ag20 S22 Ag17 88.39(3) . . ?
P12 S23 Ag18 102.35(4) . . ?
P12 S23 Ag24 105.76(4) . . ?
Ag18 S23 Ag24 98.83(3) . . ?
P12 S24 Ag17 104.79(4) . . ?
P12 S24 Ag23 109.37(5) . . ?
Ag17 S24 Ag23 77.34(3) . . ?

_refine_diff_density_max         2.131
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.115

# start Validation Reply Form
_vrf_PLAT220_2a                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.5 Ratio  
RESPONSE: Some elements of disorder were modelled best large ADPs on 
single sites as multiple sites were not resolved.

;
# end Validation Reply Form


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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2169262'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Br Cu12 F6 O12 P7 S12'
_chemical_formula_weight         2671.41

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'
O O 0.0106 0.0060 '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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6194(15)
_cell_length_b                   23.4762(18)
_cell_length_c                   22.7144(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.280(2)
_cell_angle_gamma                90
_cell_volume                     9928.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.36

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             5368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.342
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58959
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17453
_reflns_number_gt                14165
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+15.2461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17453
_refine_ls_number_parameters     1111
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.24091(2) 0.82002(2) 0.31089(2) 0.02126(8) Uani 1 1 d . . . . .
C1 C 0.3796(2) 1.05276(16) 0.35604(18) 0.0364(9) Uani 1 1 d . . . . .
H1A H 0.364912 1.023989 0.385498 0.044 Uiso 1 1 calc R U . . .
H1B H 0.335880 1.067361 0.336124 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4188(2) 1.10041(18) 0.3855(2) 0.0517(12) Uani 1 1 d . . . . .
H2A H 0.385573 1.119987 0.412734 0.062 Uiso 1 1 calc R U . . .
H2B H 0.433604 1.128325 0.355227 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4842(3) 1.0815(3) 0.4194(2) 0.0711(15) Uani 1 1 d . . . . .
H3A H 0.470146 1.053531 0.449218 0.107 Uiso 1 1 calc R U . . .
H3B H 0.506238 1.114544 0.438773 0.107 Uiso 1 1 calc R U . . .
H3C H 0.518761 1.064255 0.392379 0.107 Uiso 1 1 calc R U . . .
C4 C 0.55692(19) 0.97607(18) 0.2677(2) 0.0422(10) Uani 1 1 d . . . . .
H4A H 0.560061 0.968561 0.310522 0.051 Uiso 1 1 calc R U . . .
H4B H 0.566368 1.017053 0.260980 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6109(2) 0.9410(2) 0.2359(3) 0.0630(14) Uani 1 1 d . . . . .
H5A H 0.603758 0.946140 0.193005 0.076 Uiso 1 1 calc R U . . .
H5B H 0.659543 0.955094 0.245933 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6069(3) 0.8806(2) 0.2496(3) 0.0793(18) Uani 1 1 d . . . . .
H6A H 0.613395 0.875127 0.292118 0.119 Uiso 1 1 calc R U . . .
H6B H 0.644834 0.860244 0.228501 0.119 Uiso 1 1 calc R U . . .
H6C H 0.559939 0.865735 0.237593 0.119 Uiso 1 1 calc R U . . .
C7 C 0.0304(2) 1.06286(15) 0.30041(17) 0.0372(10) Uani 1 1 d . . . . .
H7A H -0.007398 1.060052 0.269710 0.045 Uiso 1 1 calc R U . . .
H7B H 0.075192 1.076299 0.281711 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0077(2) 1.10353(16) 0.34743(18) 0.0423(10) Uani 1 1 d . . . . .
H8A H 0.002695 1.142042 0.330141 0.051 Uiso 1 1 calc R U . . .
H8B H 0.045692 1.105321 0.378051 0.051 Uiso 1 1 calc R U . . .
C9 C -0.0621(3) 1.0869(2) 0.3757(2) 0.0786(18) Uani 1 1 d . . . . .
H9A H -0.100522 1.087199 0.346081 0.118 Uiso 1 1 calc R U . . .
H9B H -0.073602 1.114020 0.407087 0.118 Uiso 1 1 calc R U . . .
H9C H -0.057714 1.048548 0.392478 0.118 Uiso 1 1 calc R U . . .
C10 C -0.08575(19) 0.94200(17) 0.26955(19) 0.0387(10) Uani 1 1 d . . . . .
H10A H -0.117842 0.969271 0.249093 0.046 Uiso 1 1 calc R U . . .
H10B H -0.085157 0.951810 0.311943 0.046 Uiso 1 1 calc R U . . .
C11 C -0.1142(2) 0.8825(2) 0.2617(2) 0.0529(12) Uani 1 1 d . . . . .
H11A H -0.079879 0.854846 0.278953 0.064 Uiso 1 1 calc R U . . .
H11B H -0.119227 0.873929 0.219196 0.064 Uiso 1 1 calc R U . . .
C12 C -0.1862(3) 0.8765(3) 0.2913(3) 0.0769(17) Uani 1 1 d . . . . .
H12A H -0.180819 0.883798 0.333565 0.115 Uiso 1 1 calc R U . . .
H12B H -0.204500 0.837763 0.285269 0.115 Uiso 1 1 calc R U . . .
H12C H -0.220022 0.903971 0.274277 0.115 Uiso 1 1 calc R U . . .
C13 C 0.2812(2) 0.93178(18) 0.59353(17) 0.0425(10) Uani 1 1 d . . . . .
H13A H 0.329212 0.914919 0.586792 0.051 Uiso 1 1 calc R U . . .
H13B H 0.264579 0.920025 0.633034 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2855(3) 0.9952(2) 0.5901(2) 0.0637(14) Uani 1 1 d . . . . .
H14A H 0.236259 1.010939 0.587390 0.076 Uiso 1 1 calc R U . . .
H14B H 0.307809 1.009901 0.626683 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3277(3) 1.0151(3) 0.5388(3) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.377052 1.000940 0.542050 0.135 Uiso 1 1 calc R U . . .
H15B H 0.328126 1.056867 0.538064 0.135 Uiso 1 1 calc R U . . .
H15C H 0.305767 1.000761 0.502401 0.135 Uiso 1 1 calc R U . . .
C16 C 0.1990(2) 0.79032(18) 0.61033(17) 0.0407(10) Uani 1 1 d . . . . .
H16A H 0.151201 0.804187 0.597525 0.049 Uiso 1 1 calc R U . . .
H16B H 0.210837 0.808346 0.648564 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1974(2) 0.72703(19) 0.6171(2) 0.0469(11) Uani 1 1 d . . . . .
H17A H 0.187183 0.709827 0.578197 0.056 Uiso 1 1 calc R U . . .
H17B H 0.157160 0.716919 0.643517 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2648(2) 0.7011(2) 0.6412(2) 0.0535(12) Uani 1 1 d . . . . .
H18A H 0.304132 0.707229 0.613407 0.080 Uiso 1 1 calc R U . . .
H18B H 0.257603 0.660123 0.646967 0.080 Uiso 1 1 calc R U . . .
H18C H 0.276803 0.718942 0.678989 0.080 Uiso 1 1 calc R U . . .
C19 C 0.1522(2) 0.73453(16) 0.03540(16) 0.0346(9) Uani 1 1 d . . . . .
H19A H 0.120195 0.713649 0.062606 0.042 Uiso 1 1 calc R U . . .
H19B H 0.195293 0.710854 0.028439 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1137(2) 0.74512(17) -0.02202(16) 0.0345(9) Uani 1 1 d . . . . .
H20A H 0.145247 0.766592 -0.049047 0.041 Uiso 1 1 calc R U . . .
H20B H 0.069928 0.768074 -0.015040 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0934(3) 0.68856(19) -0.0494(2) 0.0554(13) Uani 1 1 d . . . . .
H21A H 0.136881 0.665887 -0.055779 0.083 Uiso 1 1 calc R U . . .
H21B H 0.069152 0.695165 -0.087131 0.083 Uiso 1 1 calc R U . . .
H21C H 0.061111 0.667975 -0.022892 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3266(18) 0.8285(7) 0.0149(5) 0.039(2) Uani 0.5 1 d D . P A 1
H22A H 0.361289 0.856315 0.031239 0.047 Uiso 0.5 1 calc R U P A 1
H22B H 0.282443 0.849223 0.003374 0.047 Uiso 0.5 1 calc R U P A 1
C23 C 0.3584(4) 0.7996(4) -0.0381(3) 0.0405(13) Uani 0.5 1 d D . P A 1
H23A H 0.379909 0.829190 -0.063627 0.049 Uiso 0.5 1 calc R U P A 1
H23B H 0.397764 0.774403 -0.024629 0.049 Uiso 0.5 1 calc R U P A 1
C24 C 0.3076(19) 0.7652(12) -0.0745(16) 0.055(3) Uani 0.5 1 d D . P A 1
H24A H 0.284808 0.736248 -0.049732 0.083 Uiso 0.5 1 calc R U P A 1
H24B H 0.334019 0.746448 -0.106328 0.083 Uiso 0.5 1 calc R U P A 1
H24C H 0.270715 0.790142 -0.091355 0.083 Uiso 0.5 1 calc R U P A 1
C22B C 0.3359(18) 0.8318(7) 0.0215(5) 0.039(2) Uani 0.5 1 d D . P A 2
H22C H 0.388830 0.829648 0.018513 0.047 Uiso 0.5 1 calc R U P A 2
H22D H 0.323317 0.869065 0.039117 0.047 Uiso 0.5 1 calc R U P A 2
C23B C 0.3028(4) 0.8275(4) -0.0396(3) 0.0405(13) Uani 0.5 1 d D . P A 2
H23C H 0.249917 0.830089 -0.036288 0.049 Uiso 0.5 1 calc R U P A 2
H23D H 0.319259 0.860174 -0.063579 0.049 Uiso 0.5 1 calc R U P A 2
C24B C 0.3215(19) 0.7738(12) -0.0705(16) 0.055(3) Uani 0.5 1 d D . P A 2
H24D H 0.373869 0.769705 -0.071735 0.083 Uiso 0.5 1 calc R U P A 2
H24E H 0.302349 0.774898 -0.110727 0.083 Uiso 0.5 1 calc R U P A 2
H24F H 0.300708 0.741431 -0.049369 0.083 Uiso 0.5 1 calc R U P A 2
C25 C 0.4314(8) 0.5726(4) 0.3675(6) 0.057(4) Uani 0.5 1 d D . P B 1
H25A H 0.445690 0.564380 0.326454 0.069 Uiso 0.5 1 calc R U P B 1
H25B H 0.383083 0.556547 0.374991 0.069 Uiso 0.5 1 calc R U P B 1
C26 C 0.4912(12) 0.5496(11) 0.4154(10) 0.078(5) Uani 0.5 1 d D . P B 1
H26A H 0.462097 0.535747 0.448840 0.093 Uiso 0.5 1 calc R U P B 1
H26B H 0.511325 0.514998 0.396840 0.093 Uiso 0.5 1 calc R U P B 1
C27 C 0.5561(16) 0.5778(10) 0.4448(16) 0.087(6) Uani 0.5 1 d D . P B 1
H27A H 0.594271 0.582988 0.415750 0.131 Uiso 0.5 1 calc R U P B 1
H27B H 0.573661 0.553565 0.476935 0.131 Uiso 0.5 1 calc R U P B 1
H27C H 0.542006 0.614983 0.460651 0.131 Uiso 0.5 1 calc R U P B 1
C25B C 0.4655(8) 0.5795(4) 0.3606(5) 0.057(4) Uani 0.5 1 d D . P B 2
H25C H 0.515467 0.584151 0.346742 0.069 Uiso 0.5 1 calc R U P B 2
H25D H 0.435941 0.563241 0.328407 0.069 Uiso 0.5 1 calc R U P B 2
C26B C 0.4624(12) 0.5398(12) 0.4192(10) 0.078(5) Uani 0.5 1 d D . P B 2
H26C H 0.424920 0.551843 0.447339 0.093 Uiso 0.5 1 calc R U P B 2
H26D H 0.457560 0.498701 0.410097 0.093 Uiso 0.5 1 calc R U P B 2
C27B C 0.5393(15) 0.5568(10) 0.4388(16) 0.087(6) Uani 0.5 1 d D . P B 2
H27D H 0.573456 0.546645 0.407856 0.131 Uiso 0.5 1 calc R U P B 2
H27E H 0.551815 0.536447 0.475135 0.131 Uiso 0.5 1 calc R U P B 2
H27F H 0.541179 0.597909 0.445893 0.131 Uiso 0.5 1 calc R U P B 2
C28 C 0.5664(2) 0.6942(2) 0.31575(19) 0.0529(12) Uani 1 1 d . . . . .
H28A H 0.592385 0.658917 0.326427 0.063 Uiso 1 1 calc R U . . .
H28B H 0.561881 0.718043 0.351526 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6065(3) 0.7257(3) 0.2698(3) 0.0747(17) Uani 1 1 d . . . . .
H29A H 0.578273 0.759151 0.256710 0.090 Uiso 1 1 calc R U . . .
H29B H 0.614221 0.700681 0.235295 0.090 Uiso 1 1 calc R U . . .
C30 C 0.6787(3) 0.7452(3) 0.2943(3) 0.0783(17) Uani 1 1 d . . . . .
H30A H 0.670826 0.771739 0.326974 0.117 Uiso 1 1 calc R U . . .
H30B H 0.705885 0.764427 0.263233 0.117 Uiso 1 1 calc R U . . .
H30C H 0.705811 0.712150 0.308449 0.117 Uiso 1 1 calc R U . . .
C31 C -0.0706(2) 0.6766(2) 0.29647(18) 0.0526(13) Uani 1 1 d . . . . .
H31A H -0.073058 0.702549 0.330730 0.063 Uiso 1 1 calc R U . . .
H31B H -0.095011 0.640509 0.306809 0.063 Uiso 1 1 calc R U . . .
C32 C -0.1060(2) 0.7032(2) 0.2443(2) 0.0551(12) Uani 1 1 d . . . . .
H32A H -0.081069 0.739267 0.234807 0.066 Uiso 1 1 calc R U . . .
H32B H -0.156307 0.712502 0.254274 0.066 Uiso 1 1 calc R U . . .
C33 C -0.1055(2) 0.6651(2) 0.1906(2) 0.0591(13) Uani 1 1 d . . . . .
H33A H -0.055745 0.656705 0.179623 0.089 Uiso 1 1 calc R U . . .
H33B H -0.129676 0.684552 0.157810 0.089 Uiso 1 1 calc R U . . .
H33C H -0.130673 0.629536 0.199399 0.089 Uiso 1 1 calc R U . . .
C34 C 0.0817(8) 0.5636(4) 0.3591(8) 0.051(4) Uani 0.5 1 d D . P C 1
H34A H 0.134187 0.559730 0.353892 0.061 Uiso 0.5 1 calc R U P C 1
H34B H 0.057359 0.551413 0.322340 0.061 Uiso 0.5 1 calc R U P C 1
C35 C 0.0565(7) 0.5280(8) 0.4106(9) 0.054(4) Uani 0.5 1 d D . P C 1
H35A H 0.082916 0.539867 0.446544 0.065 Uiso 0.5 1 calc R U P C 1
H35B H 0.067991 0.487511 0.403046 0.065 Uiso 0.5 1 calc R U P C 1
C36 C -0.0236(8) 0.5339(7) 0.4212(9) 0.064(4) Uani 0.5 1 d D . P C 1
H36A H -0.035233 0.573967 0.428636 0.096 Uiso 0.5 1 calc R U P C 1
H36B H -0.037156 0.510948 0.455444 0.096 Uiso 0.5 1 calc R U P C 1
H36C H -0.050011 0.520600 0.386449 0.096 Uiso 0.5 1 calc R U P C 1
C34B C 0.0489(8) 0.5645(5) 0.3545(8) 0.051(4) Uani 0.5 1 d D . P C 2
H34C H 0.093404 0.547371 0.338846 0.061 Uiso 0.5 1 calc R U P C 2
H34D H 0.011552 0.563513 0.323358 0.061 Uiso 0.5 1 calc R U P C 2
C35B C 0.0240(7) 0.5323(8) 0.4081(9) 0.054(4) Uani 0.5 1 d D . P C 2
H35C H 0.058559 0.538472 0.440706 0.065 Uiso 0.5 1 calc R U P C 2
H35D H 0.023195 0.491028 0.399076 0.065 Uiso 0.5 1 calc R U P C 2
C36B C -0.0503(9) 0.5508(7) 0.4277(10) 0.064(4) Uani 0.5 1 d D . P C 2
H36D H -0.048202 0.590076 0.442199 0.096 Uiso 0.5 1 calc R U P C 2
H36E H -0.066877 0.525643 0.459289 0.096 Uiso 0.5 1 calc R U P C 2
H36F H -0.083699 0.548584 0.394326 0.096 Uiso 0.5 1 calc R U P C 2
C37 C 0.23007(17) 0.96494(14) 0.38547(14) 0.0226(7) Uani 1 1 d . . . . .
C38 C 0.19512(17) 0.99806(14) 0.41561(14) 0.0226(7) Uani 1 1 d . . . . .
C39 C 0.15921(18) 1.04073(15) 0.45005(15) 0.0271(8) Uani 1 1 d . . . . .
C40 C 0.1077(2) 1.02541(17) 0.49152(17) 0.0392(10) Uani 1 1 d . . . . .
H40 H 0.095981 0.986405 0.497200 0.047 Uiso 1 1 calc R U . . .
C41 C 0.0735(2) 1.06686(19) 0.5244(2) 0.0502(12) Uani 1 1 d . . . . .
H41 H 0.038446 1.056294 0.552595 0.060 Uiso 1 1 calc R U . . .
C42 C 0.0903(2) 1.12354(19) 0.5162(2) 0.0500(11) Uani 1 1 d . . . . .
H42 H 0.067078 1.151840 0.539192 0.060 Uiso 1 1 calc R U . . .
C43 C 0.1403(2) 1.13932(17) 0.4751(2) 0.0473(11) Uani 1 1 d . . . . .
H43 H 0.150735 1.178507 0.469151 0.057 Uiso 1 1 calc R U . . .
C44 C 0.1758(2) 1.09827(16) 0.44213(18) 0.0358(9) Uani 1 1 d . . . . .
H44 H 0.211117 1.109269 0.414327 0.043 Uiso 1 1 calc R U . . .
C45 C 0.08003(18) 0.79956(15) 0.21175(15) 0.0251(8) Uani 1 1 d . . . . .
C46 C 0.04132(18) 0.81134(14) 0.17053(15) 0.0247(7) Uani 1 1 d . . . . .
C47 C -0.00672(19) 0.82097(16) 0.12141(14) 0.0275(8) Uani 1 1 d . . . . .
C48 C -0.0300(2) 0.77555(18) 0.08740(16) 0.0357(9) Uani 1 1 d . . . . .
H48 H -0.015712 0.737834 0.097090 0.043 Uiso 1 1 calc R U . . .
C49 C -0.0742(2) 0.7853(2) 0.03930(18) 0.0455(10) Uani 1 1 d . . . . .
H49 H -0.089552 0.754222 0.015581 0.055 Uiso 1 1 calc R U . . .
C50 C -0.0957(2) 0.8394(2) 0.02574(18) 0.0480(11) Uani 1 1 d . . . . .
H50 H -0.125285 0.845823 -0.007820 0.058 Uiso 1 1 calc R U . . .
C51 C -0.0751(2) 0.8843(2) 0.06012(19) 0.0501(11) Uani 1 1 d . . . . .
H51 H -0.091622 0.921625 0.051122 0.060 Uiso 1 1 calc R U . . .
C52 C -0.0303(2) 0.87576(18) 0.10778(17) 0.0414(10) Uani 1 1 d . . . . .
H52 H -0.015498 0.907146 0.131297 0.050 Uiso 1 1 calc R U . . .
C53 C 0.40839(19) 0.81039(15) 0.22123(16) 0.0308(8) Uani 1 1 d . . . . .
C54 C 0.43993(19) 0.81105(15) 0.17563(15) 0.0271(8) Uani 1 1 d . . . . .
C55 C 0.48013(19) 0.81539(16) 0.12168(15) 0.0290(8) Uani 1 1 d . . . . .
C56 C 0.5080(2) 0.86792(18) 0.10502(17) 0.0435(10) Uani 1 1 d . . . . .
H56 H 0.501632 0.900247 0.129620 0.052 Uiso 1 1 calc R U . . .
C57 C 0.5448(2) 0.8730(2) 0.05267(18) 0.0485(11) Uani 1 1 d . . . . .
H57 H 0.563844 0.908910 0.041453 0.058 Uiso 1 1 calc R U . . .
C58 C 0.5541(2) 0.8267(2) 0.01676(17) 0.0440(10) Uani 1 1 d . . . . .
H58 H 0.578854 0.830703 -0.019472 0.053 Uiso 1 1 calc R U . . .
C59 C 0.5276(2) 0.77478(19) 0.03317(16) 0.0418(10) Uani 1 1 d . . . . .
H59 H 0.534570 0.742760 0.008268 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4907(2) 0.76820(17) 0.08575(16) 0.0346(9) Uani 1 1 d . . . . .
H60 H 0.472910 0.731894 0.097022 0.042 Uiso 1 1 calc R U . . .
C61 C 0.24281(18) 0.70158(15) 0.42506(13) 0.0222(7) Uani 1 1 d . . . . .
C62 C 0.24132(18) 0.65107(15) 0.43660(15) 0.0253(7) Uani 1 1 d D . . . .
C63 C 0.2530(6) 0.5928(3) 0.4573(5) 0.028(2) Uani 0.5 1 d DG U P D 1
C64 C 0.2357(8) 0.5805(4) 0.5153(5) 0.0486(13) Uani 0.5 1 d G U P D 1
H64 H 0.216732 0.609470 0.540016 0.058 Uiso 0.5 1 calc R U P D 1
C65 C 0.2460(7) 0.5258(5) 0.5373(4) 0.064(3) Uani 0.5 1 d G U P D 1
H65 H 0.234157 0.517454 0.577024 0.077 Uiso 0.5 1 calc R U P D 1
C66 C 0.2737(6) 0.4835(3) 0.5012(4) 0.089(3) Uani 0.5 1 d G U P D 1
H66 H 0.280796 0.446118 0.516258 0.107 Uiso 0.5 1 calc R U P D 1
C67 C 0.2911(5) 0.4958(2) 0.4432(4) 0.091(3) Uani 0.5 1 d G U P D 1
H67 H 0.310010 0.466796 0.418486 0.109 Uiso 0.5 1 calc R U P D 1
C68 C 0.2807(5) 0.5504(3) 0.4212(3) 0.062(2) Uani 0.5 1 d G U P D 1
H68 H 0.292585 0.558812 0.381477 0.074 Uiso 0.5 1 calc R U P D 1
C63B C 0.2322(7) 0.5948(4) 0.4619(6) 0.028(2) Uani 0.5 1 d D . P D 2
C64B C 0.2287(10) 0.5866(6) 0.5208(6) 0.0486(13) Uani 0.5 1 d . . P D 2
H64B H 0.228681 0.619305 0.545487 0.058 Uiso 0.5 1 calc R U P D 2
C65B C 0.2252(9) 0.5352(6) 0.5465(6) 0.064(3) Uani 0.5 1 d . . P D 2
H65B H 0.217915 0.531938 0.587771 0.077 Uiso 0.5 1 calc R U P D 2
C66B C 0.2319(8) 0.4913(6) 0.5149(7) 0.089(3) Uani 0.5 1 d . . P D 2
H66B H 0.246137 0.456064 0.532047 0.107 Uiso 0.5 1 calc R U P D 2
C67B C 0.2175(8) 0.4951(4) 0.4513(6) 0.091(3) Uani 0.5 1 d . . P D 2
H67B H 0.203438 0.463074 0.428514 0.109 Uiso 0.5 1 calc R U P D 2
C68B C 0.2260(6) 0.5489(4) 0.4269(5) 0.062(2) Uani 0.5 1 d . . P D 2
H68B H 0.227366 0.553243 0.385385 0.074 Uiso 0.5 1 calc R U P D 2
Cu1 Cu 0.30832(2) 0.90833(2) 0.38967(2) 0.02598(10) Uani 1 1 d . . . . .
Cu2 Cu 0.23726(2) 0.94930(2) 0.29924(2) 0.02613(10) Uani 1 1 d . . . . .
Cu3 Cu 0.15370(2) 0.90411(2) 0.40059(2) 0.02706(10) Uani 1 1 d . . . . .
Cu4 Cu 0.30887(2) 0.76693(2) 0.41546(2) 0.02484(10) Uani 1 1 d . . . . .
Cu5 Cu 0.40249(2) 0.82172(2) 0.30637(2) 0.03099(11) Uani 1 1 d . . . . .
Cu6 Cu 0.32786(3) 0.86757(2) 0.20779(2) 0.03970(12) Uani 1 1 d . . . . .
Cu7 Cu 0.14669(3) 0.86788(2) 0.20130(2) 0.03258(11) Uani 1 1 d . . . . .
Cu8 Cu 0.08615(2) 0.80884(2) 0.29780(2) 0.02603(10) Uani 1 1 d . . . . .
Cu9 Cu 0.17047(2) 0.76318(2) 0.41586(2) 0.02418(10) Uani 1 1 d . . . . .
Cu10 Cu 0.33494(3) 0.74771(2) 0.22473(2) 0.03904(12) Uani 1 1 d . . . . .
Cu11 Cu 0.15851(2) 0.74312(2) 0.22342(2) 0.02719(10) Uani 1 1 d . . . . .
Cu12 Cu 0.24726(2) 0.67889(2) 0.33781(2) 0.02916(11) Uani 1 1 d . . . . .
F1 F 0.14797(15) 0.92830(13) 0.77903(15) 0.0793(9) Uani 1 1 d . . . . .
F2 F 0.2198(2) 0.99198(13) 0.82286(14) 0.0864(10) Uani 1 1 d . . . . .
F3 F 0.2368(2) 0.97001(14) 0.73167(13) 0.0910(11) Uani 1 1 d . . . . .
F4 F 0.31335(17) 0.93864(16) 0.8019(3) 0.155(2) Uani 1 1 d . . . . .
F5 F 0.2414(2) 0.87671(14) 0.7544(2) 0.1202(16) Uani 1 1 d . . . . .
F6 F 0.2211(2) 0.89858(17) 0.84845(17) 0.1192(15) Uani 1 1 d . . . . .
O1 O 0.42781(12) 1.02728(10) 0.31316(11) 0.0288(6) Uani 1 1 d . . . . .
O2 O 0.48464(12) 0.96106(10) 0.24554(10) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.04206(12) 1.00692(9) 0.32803(10) 0.0239(5) Uani 1 1 d . . . . .
O4 O -0.01269(12) 0.94693(10) 0.24573(10) 0.0273(5) Uani 1 1 d . . . . .
O5 O 0.23031(12) 0.91176(10) 0.54813(10) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.25276(13) 0.80575(11) 0.56679(10) 0.0304(6) Uani 1 1 d . . . . .
O7 O 0.17334(13) 0.78878(10) 0.06179(10) 0.0297(6) Uani 1 1 d . . . . .
O8 O 0.30943(13) 0.78517(10) 0.05976(10) 0.0302(6) Uani 1 1 d D . . . .
O9 O 0.43504(16) 0.63544(10) 0.38147(11) 0.0390(7) Uani 1 1 d D . . . .
O10 O 0.49421(13) 0.68007(12) 0.29233(11) 0.0354(6) Uani 1 1 d . . . . .
O11 O 0.00475(13) 0.66547(12) 0.28104(11) 0.0369(7) Uani 1 1 d . . . . .
O12 O 0.06236(16) 0.62433(10) 0.37364(10) 0.0383(7) Uani 1 1 d D . . . .
P1 P 0.41785(5) 0.96563(4) 0.28717(4) 0.02271(19) Uani 1 1 d . . . . .
P2 P 0.05265(4) 0.95194(4) 0.28966(4) 0.01914(18) Uani 1 1 d . . . . .
P3 P 0.23975(5) 0.85207(4) 0.51772(4) 0.02003(18) Uani 1 1 d . . . . .
P4 P 0.24295(5) 0.79215(4) 0.10159(4) 0.02264(19) Uani 1 1 d . . . . .
P5 P 0.42598(5) 0.68271(4) 0.33301(4) 0.02296(19) Uani 1 1 d . . . . .
P6 P 0.06885(5) 0.67188(4) 0.32524(4) 0.02296(19) Uani 1 1 d . . . . .
P7 P 0.23140(6) 0.93371(5) 0.79068(6) 0.0487(3) Uani 1 1 d . . . . .
S1 S 0.42390(4) 0.90791(4) 0.35294(4) 0.02558(19) Uani 1 1 d . . . . .
S2 S 0.33092(4) 0.96199(4) 0.23459(4) 0.02318(18) Uani 1 1 d . . . . .
S3 S 0.13902(4) 0.95867(4) 0.23700(4) 0.02130(18) Uani 1 1 d . . . . .
S4 S 0.05070(4) 0.88878(3) 0.34912(4) 0.02041(18) Uani 1 1 d . . . . .
S5 S 0.14572(4) 0.83970(3) 0.47528(3) 0.02021(18) Uani 1 1 d . . . . .
S6 S 0.32983(4) 0.84927(4) 0.46940(3) 0.02076(18) Uani 1 1 d . . . . .
S7 S 0.24052(5) 0.87027(4) 0.13667(4) 0.0267(2) Uani 1 1 d . . . . .
S8 S 0.24834(5) 0.72467(4) 0.15630(3) 0.02298(18) Uani 1 1 d . . . . .
S9 S 0.42345(4) 0.75592(4) 0.37886(4) 0.02147(18) Uani 1 1 d . . . . .
S10 S 0.34404(5) 0.66513(4) 0.27819(4) 0.02303(18) Uani 1 1 d . . . . .
S11 S 0.06108(4) 0.74482(3) 0.37122(3) 0.01971(17) Uani 1 1 d . . . . .
S12 S 0.15526(5) 0.65861(4) 0.27462(3) 0.02207(18) Uani 1 1 d . . . . .


_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
Br1 Cu8 2.9073(6) . ?
C1 O1 1.457(4) . ?
C1 C2 1.492(5) . ?
C2 C3 1.505(7) . ?
C4 O2 1.477(4) . ?
C4 C5 1.488(6) . ?
C5 C6 1.454(7) . ?
C7 O3 1.471(4) . ?
C7 C8 1.495(5) . ?
C8 C9 1.505(7) . ?
C10 O4 1.471(4) . ?
C10 C11 1.505(6) . ?
C11 C12 1.509(6) . ?
C13 O5 1.474(4) . ?
C13 C14 1.492(6) . ?
C14 C15 1.485(8) . ?
C16 O6 1.456(4) . ?
C16 C17 1.494(6) . ?
C17 C18 1.496(6) . ?
C19 O7 1.461(4) . ?
C19 C20 1.506(5) . ?
C20 C21 1.513(6) . ?
C22 O8 1.475(11) . ?
C22 C23 1.506(19) . ?
C23 C24 1.490(18) . ?
C22B O8 1.485(11) . ?
C22B C23B 1.519(18) . ?
C23B C24B 1.48(2) . ?
C25 O9 1.511(10) . ?
C25 C26 1.645(16) . ?
C26 C27 1.528(15) . ?
C25B O9 1.507(10) . ?
C25B C26B 1.626(14) . ?
C26B C27B 1.550(15) . ?
C28 O10 1.481(5) . ?
C28 C29 1.484(7) . ?
C29 C30 1.523(7) . ?
C31 O11 1.470(4) . ?
C31 C32 1.491(7) . ?
C32 C33 1.512(6) . ?
C34 O12 1.507(10) . ?
C34 C35 1.515(11) . ?
C35 C36 1.518(13) . ?
C34B O12 1.490(10) . ?
C34B C35B 1.508(11) . ?
C35B C36B 1.518(12) . ?
C37 C38 1.225(5) . ?
C37 Cu1 1.974(3) . ?
C37 Cu2 1.998(3) . ?
C37 Cu3 2.045(3) . ?
C38 C39 1.438(5) . ?
C38 Cu3 2.361(3) . ?
C39 C40 1.396(5) . ?
C39 C44 1.397(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.379(6) . ?
C42 C43 1.374(6) . ?
C43 C44 1.389(5) . ?
C45 C46 1.211(5) . ?
C45 Cu8 1.969(3) . ?
C45 Cu11 1.989(3) . ?
C45 Cu7 2.043(3) . ?
C46 C47 1.444(5) . ?
C46 Cu7 2.467(3) . ?
C47 C48 1.385(5) . ?
C47 C52 1.393(5) . ?
C48 C49 1.383(6) . ?
C49 C50 1.367(6) . ?
C50 C51 1.367(6) . ?
C51 C52 1.378(6) . ?
C53 C54 1.193(5) . ?
C53 Cu5 1.956(4) . ?
C53 Cu10 2.011(4) . ?
C53 Cu6 2.034(4) . ?
C54 C55 1.443(5) . ?
C55 C60 1.391(5) . ?
C55 C56 1.391(6) . ?
C56 C57 1.381(5) . ?
C57 C58 1.370(6) . ?
C58 C59 1.367(6) . ?
C59 C60 1.390(5) . ?
C61 C62 1.215(5) . ?
C61 Cu4 1.979(3) . ?
C61 Cu9 1.987(3) . ?
C61 Cu12 2.054(3) . ?
C62 C63B 1.450(9) . ?
C62 C63 1.462(7) . ?
C62 Cu12 2.340(3) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C63B C68B 1.343(14) . ?
C63B C64B 1.354(12) . ?
C64B C65B 1.343(13) . ?
C65B C66B 1.264(18) . ?
C66B C67B 1.471(18) . ?
C67B C68B 1.387(15) . ?
Cu1 S1 2.3120(9) . ?
Cu1 S6 2.3143(9) . ?
Cu1 Cu2 2.6206(6) . ?
Cu1 Cu3 2.8925(6) . ?
Cu2 S2 2.3046(9) . ?
Cu2 S3 2.3169(10) . ?
Cu2 Cu3 2.9799(6) . ?
Cu3 S4 2.2699(9) . ?
Cu3 S5 2.2780(9) . ?
Cu4 S9 2.3080(9) . ?
Cu4 S6 2.3206(9) . ?
Cu4 Cu9 2.5785(6) . ?
Cu4 Cu12 2.9460(6) . ?
Cu5 S9 2.2899(9) . ?
Cu5 S1 2.3168(10) . ?
Cu5 Cu10 2.8315(7) . ?
Cu5 Cu6 2.8412(7) . ?
Cu6 S7 2.2874(11) . ?
Cu6 S2 2.2993(10) . ?
Cu6 Cu10 2.8428(7) . ?
Cu7 S3 2.2851(9) . ?
Cu7 S7 2.2880(10) . ?
Cu7 Cu8 2.8321(6) . ?
Cu7 Cu11 2.9797(7) . ?
Cu8 S11 2.2948(9) . ?
Cu8 S4 2.3074(9) . ?
Cu8 Cu11 2.6594(6) . ?
Cu9 S5 2.2949(9) . ?
Cu9 S11 2.3112(9) . ?
Cu9 Cu12 3.0213(6) . ?
Cu10 S10 2.2936(10) . ?
Cu10 S8 2.2987(10) . ?
Cu11 S12 2.3007(9) . ?
Cu11 S8 2.3097(9) . ?
Cu12 S12 2.2798(10) . ?
Cu12 S10 2.2824(9) . ?
F1 P7 1.580(3) . ?
F2 P7 1.566(3) . ?
F3 P7 1.592(3) . ?
F4 P7 1.550(3) . ?
F5 P7 1.583(3) . ?
F6 P7 1.562(4) . ?
O1 P1 1.574(2) . ?
O2 P1 1.570(2) . ?
O3 P2 1.570(2) . ?
O4 P2 1.574(2) . ?
O5 P3 1.572(2) . ?
O6 P3 1.575(2) . ?
O7 P4 1.579(3) . ?
O8 P4 1.573(2) . ?
O9 P5 1.572(3) . ?
O10 P5 1.576(2) . ?
O11 P6 1.563(3) . ?
O12 P6 1.572(3) . ?
P1 S2 2.0087(13) . ?
P1 S1 2.0198(12) . ?
P2 S4 2.0063(12) . ?
P2 S3 2.0151(11) . ?
P3 S6 2.0100(11) . ?
P3 S5 2.0154(12) . ?
P4 S7 2.0002(13) . ?
P4 S8 2.0156(12) . ?
P5 S10 2.0074(13) . ?
P5 S9 2.0103(12) . ?
P6 S12 2.0065(12) . ?
P6 S11 2.0115(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 107.8(3) . . ?
C1 C2 C3 113.7(4) . . ?
O2 C4 C5 108.6(3) . . ?
C6 C5 C4 113.6(4) . . ?
O3 C7 C8 107.9(3) . . ?
C7 C8 C9 112.7(4) . . ?
O4 C10 C11 110.8(3) . . ?
C10 C11 C12 110.3(4) . . ?
O5 C13 C14 108.4(4) . . ?
C15 C14 C13 112.6(5) . . ?
O6 C16 C17 109.4(3) . . ?
C16 C17 C18 115.2(4) . . ?
O7 C19 C20 109.7(3) . . ?
C19 C20 C21 109.1(3) . . ?
O8 C22 C23 109.3(13) . . ?
C24 C23 C22 115.9(19) . . ?
O8 C22B C23B 110.6(12) . . ?
C24B C23B C22B 113.2(19) . . ?
O9 C25 C26 98.7(13) . . ?
C27 C26 C25 132.7(17) . . ?
O9 C25B C26B 103.2(14) . . ?
C27B C26B C25B 92.9(17) . . ?
O10 C28 C29 108.6(4) . . ?
C28 C29 C30 109.8(5) . . ?
O11 C31 C32 107.6(3) . . ?
C31 C32 C33 113.0(4) . . ?
O12 C34 C35 106.1(11) . . ?
C34 C35 C36 112.3(12) . . ?
O12 C34B C35B 106.9(12) . . ?
C34B C35B C36B 112.2(11) . . ?
C38 C37 Cu1 142.6(3) . . ?
C38 C37 Cu2 134.7(3) . . ?
Cu1 C37 Cu2 82.57(13) . . ?
C38 C37 Cu3 88.7(2) . . ?
Cu1 C37 Cu3 92.03(14) . . ?
Cu2 C37 Cu3 94.95(14) . . ?
C37 C38 C39 174.7(4) . . ?
C37 C38 Cu3 60.0(2) . . ?
C39 C38 Cu3 125.3(2) . . ?
C40 C39 C44 119.3(3) . . ?
C40 C39 C38 120.7(3) . . ?
C44 C39 C38 120.0(3) . . ?
C41 C40 C39 120.2(4) . . ?
C42 C41 C40 120.1(4) . . ?
C43 C42 C41 120.4(4) . . ?
C42 C43 C44 120.3(4) . . ?
C43 C44 C39 119.7(4) . . ?
C46 C45 Cu8 140.7(3) . . ?
C46 C45 Cu11 133.6(3) . . ?
Cu8 C45 Cu11 84.41(13) . . ?
C46 C45 Cu7 95.2(3) . . ?
Cu8 C45 Cu7 89.79(14) . . ?
Cu11 C45 Cu7 95.29(15) . . ?
C45 C46 C47 175.6(4) . . ?
C45 C46 Cu7 55.5(2) . . ?
C47 C46 Cu7 128.6(2) . . ?
C48 C47 C52 119.3(3) . . ?
C48 C47 C46 120.1(3) . . ?
C52 C47 C46 120.6(3) . . ?
C49 C48 C47 119.8(4) . . ?
C50 C49 C48 120.3(4) . . ?
C51 C50 C49 120.5(4) . . ?
C50 C51 C52 120.2(4) . . ?
C51 C52 C47 119.9(4) . . ?
C54 C53 Cu5 152.5(3) . . ?
C54 C53 Cu10 112.4(3) . . ?
Cu5 C53 Cu10 91.09(14) . . ?
C54 C53 Cu6 103.1(3) . . ?
Cu5 C53 Cu6 90.79(14) . . ?
Cu10 C53 Cu6 89.30(15) . . ?
C53 C54 C55 176.2(4) . . ?
C60 C55 C56 119.5(3) . . ?
C60 C55 C54 121.2(4) . . ?
C56 C55 C54 119.3(3) . . ?
C57 C56 C55 119.9(4) . . ?
C58 C57 C56 120.6(4) . . ?
C59 C58 C57 119.9(4) . . ?
C58 C59 C60 120.9(4) . . ?
C59 C60 C55 119.2(4) . . ?
C62 C61 Cu4 142.7(3) . . ?
C62 C61 Cu9 135.8(3) . . ?
Cu4 C61 Cu9 81.12(13) . . ?
C62 C61 Cu12 87.5(2) . . ?
Cu4 C61 Cu12 93.83(13) . . ?
Cu9 C61 Cu12 96.77(14) . . ?
C61 C62 C63B 167.7(6) . . ?
C61 C62 C63 168.2(6) . . ?
C61 C62 Cu12 61.3(2) . . ?
C63B C62 Cu12 129.8(5) . . ?
C63 C62 Cu12 124.1(4) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 C62 117.6(6) . . ?
C68 C63 C62 122.4(6) . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C63 120.0 . . ?
C68B C63B C64B 117.7(9) . . ?
C68B C63B C62 120.5(10) . . ?
C64B C63B C62 121.8(9) . . ?
C65B C64B C63B 124.1(11) . . ?
C66B C65B C64B 118.8(13) . . ?
C65B C66B C67B 119.3(12) . . ?
C68B C67B C66B 115.3(11) . . ?
C63B C68B C67B 120.3(11) . . ?
C37 Cu1 S1 132.35(10) . . ?
C37 Cu1 S6 124.48(10) . . ?
S1 Cu1 S6 97.00(3) . . ?
C37 Cu1 Cu2 49.11(10) . . ?
S1 Cu1 Cu2 100.72(3) . . ?
S6 Cu1 Cu2 156.64(3) . . ?
C37 Cu1 Cu3 44.97(9) . . ?
S1 Cu1 Cu3 163.62(3) . . ?
S6 Cu1 Cu3 94.64(3) . . ?
Cu2 Cu1 Cu3 65.221(16) . . ?
C37 Cu2 S2 130.96(10) . . ?
C37 Cu2 S3 121.62(10) . . ?
S2 Cu2 S3 101.33(3) . . ?
C37 Cu2 Cu1 48.33(10) . . ?
S2 Cu2 Cu1 99.57(3) . . ?
S3 Cu2 Cu1 155.12(3) . . ?
C37 Cu2 Cu3 43.14(9) . . ?
S2 Cu2 Cu3 159.68(3) . . ?
S3 Cu2 Cu3 95.26(3) . . ?
Cu1 Cu2 Cu3 61.797(16) . . ?
C37 Cu3 S4 127.63(10) . . ?
C37 Cu3 S5 129.53(10) . . ?
S4 Cu3 S5 102.72(3) . . ?
C37 Cu3 C38 31.26(12) . . ?
S4 Cu3 C38 119.81(9) . . ?
S5 Cu3 C38 122.35(8) . . ?
C37 Cu3 Cu1 43.00(10) . . ?
S4 Cu3 Cu1 143.14(3) . . ?
S5 Cu3 Cu1 98.93(3) . . ?
C38 Cu3 Cu1 69.87(8) . . ?
C37 Cu3 Cu2 41.91(9) . . ?
S4 Cu3 Cu2 95.83(3) . . ?
S5 Cu3 Cu2 147.97(3) . . ?
C38 Cu3 Cu2 66.90(8) . . ?
Cu1 Cu3 Cu2 52.983(14) . . ?
C61 Cu4 S9 121.94(10) . . ?
C61 Cu4 S6 133.68(9) . . ?
S9 Cu4 S6 97.47(3) . . ?
C61 Cu4 Cu9 49.57(10) . . ?
S9 Cu4 Cu9 157.37(3) . . ?
S6 Cu4 Cu9 101.07(3) . . ?
C61 Cu4 Cu12 44.09(9) . . ?
S9 Cu4 Cu12 93.65(3) . . ?
S6 Cu4 Cu12 164.68(3) . . ?
Cu9 Cu4 Cu12 65.917(16) . . ?
C53 Cu5 S9 127.52(11) . . ?
C53 Cu5 S1 124.05(11) . . ?
S9 Cu5 S1 103.44(4) . . ?
C53 Cu5 Cu10 45.23(11) . . ?
S9 Cu5 Cu10 97.50(3) . . ?
S1 Cu5 Cu10 155.48(3) . . ?
C53 Cu5 Cu6 45.72(11) . . ?
S9 Cu5 Cu6 154.58(3) . . ?
S1 Cu5 Cu6 96.40(3) . . ?
Cu10 Cu5 Cu6 60.150(17) . . ?
C53 Cu6 S7 130.18(11) . . ?
C53 Cu6 S2 125.39(11) . . ?
S7 Cu6 S2 100.18(4) . . ?
C53 Cu6 Cu5 43.50(10) . . ?
S7 Cu6 Cu5 155.55(3) . . ?
S2 Cu6 Cu5 98.34(3) . . ?
C53 Cu6 Cu10 45.01(10) . . ?
S7 Cu6 Cu10 98.94(3) . . ?
S2 Cu6 Cu10 156.53(3) . . ?
Cu5 Cu6 Cu10 59.754(17) . . ?
C45 Cu7 S3 130.70(10) . . ?
C45 Cu7 S7 124.07(10) . . ?
S3 Cu7 S7 104.72(3) . . ?
C45 Cu7 C46 29.26(12) . . ?
S3 Cu7 C46 123.46(8) . . ?
S7 Cu7 C46 116.11(8) . . ?
C45 Cu7 Cu8 44.06(10) . . ?
S3 Cu7 Cu8 98.97(3) . . ?
S7 Cu7 Cu8 144.75(3) . . ?
C46 Cu7 Cu8 68.71(8) . . ?
C45 Cu7 Cu11 41.67(10) . . ?
S3 Cu7 Cu11 149.50(3) . . ?
S7 Cu7 Cu11 94.38(3) . . ?
C46 Cu7 Cu11 64.97(8) . . ?
Cu8 Cu7 Cu11 54.391(14) . . ?
C45 Cu8 S11 129.64(10) . . ?
C45 Cu8 S4 125.18(10) . . ?
S11 Cu8 S4 96.07(3) . . ?
C45 Cu8 Cu11 48.12(10) . . ?
S11 Cu8 Cu11 100.79(3) . . ?
S4 Cu8 Cu11 160.04(3) . . ?
C45 Cu8 Cu7 46.16(10) . . ?
S11 Cu8 Cu7 165.06(3) . . ?
S4 Cu8 Cu7 96.26(3) . . ?
Cu11 Cu8 Cu7 65.635(17) . . ?
C45 Cu8 Br1 99.44(10) . . ?
S11 Cu8 Br1 100.94(3) . . ?
S4 Cu8 Br1 99.25(3) . . ?
Cu11 Cu8 Br1 67.196(16) . . ?
Cu7 Cu8 Br1 68.713(16) . . ?
C61 Cu9 S5 130.23(10) . . ?
C61 Cu9 S11 120.39(10) . . ?
S5 Cu9 S11 103.00(3) . . ?
C61 Cu9 Cu4 49.31(10) . . ?
S5 Cu9 Cu4 100.30(3) . . ?
S11 Cu9 Cu4 152.06(3) . . ?
C61 Cu9 Cu12 42.47(9) . . ?
S5 Cu9 Cu12 162.69(3) . . ?
S11 Cu9 Cu12 92.23(3) . . ?
Cu4 Cu9 Cu12 62.899(15) . . ?
C53 Cu10 S10 126.23(11) . . ?
C53 Cu10 S8 128.35(11) . . ?
S10 Cu10 S8 102.06(4) . . ?
C53 Cu10 Cu5 43.68(11) . . ?
S10 Cu10 Cu5 98.07(3) . . ?
S8 Cu10 Cu5 153.53(3) . . ?
C53 Cu10 Cu6 45.69(10) . . ?
S10 Cu10 Cu6 155.72(3) . . ?
S8 Cu10 Cu6 96.29(3) . . ?
Cu5 Cu10 Cu6 60.096(17) . . ?
C45 Cu11 S12 128.37(10) . . ?
C45 Cu11 S8 124.80(10) . . ?
S12 Cu11 S8 101.12(3) . . ?
C45 Cu11 Cu8 47.48(10) . . ?
S12 Cu11 Cu8 99.47(3) . . ?
S8 Cu11 Cu8 154.01(3) . . ?
C45 Cu11 Cu7 43.05(10) . . ?
S12 Cu11 Cu7 158.56(3) . . ?
S8 Cu11 Cu7 97.24(3) . . ?
Cu8 Cu11 Cu7 59.974(15) . . ?
C61 Cu12 S12 128.89(10) . . ?
C61 Cu12 S10 130.15(10) . . ?
S12 Cu12 S10 100.95(3) . . ?
C61 Cu12 C62 31.24(12) . . ?
S12 Cu12 C62 120.43(9) . . ?
S10 Cu12 C62 124.79(9) . . ?
C61 Cu12 Cu4 42.09(10) . . ?
S12 Cu12 Cu4 144.36(3) . . ?
S10 Cu12 Cu4 98.53(3) . . ?
C62 Cu12 Cu4 69.01(9) . . ?
C61 Cu12 Cu9 40.77(10) . . ?
S12 Cu12 Cu9 98.62(3) . . ?
S10 Cu12 Cu9 144.90(3) . . ?
C62 Cu12 Cu9 66.14(9) . . ?
Cu4 Cu12 Cu9 51.184(14) . . ?
C1 O1 P1 123.8(2) . . ?
C4 O2 P1 120.1(2) . . ?
C7 O3 P2 121.0(2) . . ?
C10 O4 P2 119.1(2) . . ?
C13 O5 P3 121.2(2) . . ?
C16 O6 P3 123.3(2) . . ?
C19 O7 P4 119.9(2) . . ?
C22 O8 P4 121.3(12) . . ?
C22B O8 P4 122.8(12) . . ?
C25B O9 P5 115.7(5) . . ?
C25 O9 P5 122.6(5) . . ?
C28 O10 P5 120.9(2) . . ?
C31 O11 P6 123.8(2) . . ?
C34B O12 P6 118.6(7) . . ?
C34 O12 P6 119.9(7) . . ?
O2 P1 O1 101.34(13) . . ?
O2 P1 S2 106.10(10) . . ?
O1 P1 S2 110.82(10) . . ?
O2 P1 S1 110.99(10) . . ?
O1 P1 S1 109.49(10) . . ?
S2 P1 S1 116.94(5) . . ?
O3 P2 O4 108.33(13) . . ?
O3 P2 S4 103.36(9) . . ?
O4 P2 S4 110.80(10) . . ?
O3 P2 S3 111.59(10) . . ?
O4 P2 S3 104.25(10) . . ?
S4 P2 S3 118.34(5) . . ?
O5 P3 O6 108.75(13) . . ?
O5 P3 S6 111.37(10) . . ?
O6 P3 S6 103.76(10) . . ?
O5 P3 S5 103.88(10) . . ?
O6 P3 S5 111.67(10) . . ?
S6 P3 S5 117.35(5) . . ?
O8 P4 O7 107.17(13) . . ?
O8 P4 S7 110.84(11) . . ?
O7 P4 S7 104.71(10) . . ?
O8 P4 S8 104.69(10) . . ?
O7 P4 S8 110.61(10) . . ?
S7 P4 S8 118.44(5) . . ?
O9 P5 O10 107.39(15) . . ?
O9 P5 S10 111.59(12) . . ?
O10 P5 S10 103.93(10) . . ?
O9 P5 S9 104.09(10) . . ?
O10 P5 S9 111.01(11) . . ?
S10 P5 S9 118.52(5) . . ?
O11 P6 O12 108.65(15) . . ?
O11 P6 S12 103.23(10) . . ?
O12 P6 S12 110.80(11) . . ?
O11 P6 S11 111.03(11) . . ?
O12 P6 S11 103.62(10) . . ?
S12 P6 S11 119.32(5) . . ?
F4 P7 F6 91.5(3) . . ?
F4 P7 F2 89.8(2) . . ?
F6 P7 F2 92.9(2) . . ?
F4 P7 F1 179.6(3) . . ?
F6 P7 F1 88.5(2) . . ?
F2 P7 F1 90.64(19) . . ?
F4 P7 F5 91.8(2) . . ?
F6 P7 F5 90.3(2) . . ?
F2 P7 F5 176.3(2) . . ?
F1 P7 F5 87.8(2) . . ?
F4 P7 F3 91.8(2) . . ?
F6 P7 F3 176.6(2) . . ?
F2 P7 F3 86.27(18) . . ?
F1 P7 F3 88.19(19) . . ?
F5 P7 F3 90.4(2) . . ?
P1 S1 Cu1 102.43(4) . . ?
P1 S1 Cu5 103.85(5) . . ?
Cu1 S1 Cu5 90.58(3) . . ?
P1 S2 Cu6 102.55(5) . . ?
P1 S2 Cu2 103.69(4) . . ?
Cu6 S2 Cu2 91.51(3) . . ?
P2 S3 Cu7 100.90(4) . . ?
P2 S3 Cu2 105.08(4) . . ?
Cu7 S3 Cu2 94.44(3) . . ?
P2 S4 Cu3 102.21(4) . . ?
P2 S4 Cu8 104.76(4) . . ?
Cu3 S4 Cu8 98.41(3) . . ?
P3 S5 Cu3 101.59(4) . . ?
P3 S5 Cu9 102.58(4) . . ?
Cu3 S5 Cu9 93.88(3) . . ?
P3 S6 Cu1 105.42(4) . . ?
P3 S6 Cu4 100.19(4) . . ?
Cu1 S6 Cu4 93.32(3) . . ?
P4 S7 Cu6 103.80(5) . . ?
P4 S7 Cu7 104.59(5) . . ?
Cu6 S7 Cu7 95.09(4) . . ?
P4 S8 Cu10 105.34(5) . . ?
P4 S8 Cu11 103.03(4) . . ?
Cu10 S8 Cu11 90.99(3) . . ?
P5 S9 Cu5 102.04(4) . . ?
P5 S9 Cu4 107.84(5) . . ?
Cu5 S9 Cu4 91.66(3) . . ?
P5 S10 Cu12 101.70(4) . . ?
P5 S10 Cu10 102.04(5) . . ?
Cu12 S10 Cu10 97.94(4) . . ?
P6 S11 Cu8 99.49(4) . . ?
P6 S11 Cu9 108.73(4) . . ?
Cu8 S11 Cu9 90.85(3) . . ?
P6 S12 Cu12 102.06(4) . . ?
P6 S12 Cu11 100.31(4) . . ?
Cu12 S12 Cu11 96.70(4) . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.085

# start Validation Reply Form
_vrf_PLAT364_1b                  
;
PROBLEM: Short C(sp3)-C(sp) Bond C53 - C54 . 1.19 Ang.  
RESPONSE: The terminal carbon atom on the alkynyl ligand is not sp3 hybridized. 
Its non-classical bonding to three copper atoms might have caused a 
false alert. 

;
# end Validation Reply Form



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

data_2c
_database_code_depnum_ccdc_archive 'CCDC 2169266'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Ag12 F6 I O12 P7 S12'
_chemical_formula_weight         3250.36

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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.4823(8)
_cell_length_b                   22.6593(9)
_cell_length_c                   23.8050(9)
_cell_angle_alpha                99.8379(8)
_cell_angle_beta                 90.4695(9)
_cell_angle_gamma                116.3596(8)
_cell_volume                     10183.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9496
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_F_000             6304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.971
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75557
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.872
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             35369
_reflns_number_gt                30592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+78.8237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35369
_refine_ls_number_parameters     2219
_refine_ls_number_restraints     929
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.64763(3) 0.88653(2) 0.23836(2) 0.03692(11) Uani 1 1 d . . . . .
Ag2 Ag 0.71603(3) 1.03373(2) 0.25536(2) 0.03544(11) Uani 1 1 d . . . . .
Ag3 Ag 0.58382(3) 0.95415(3) 0.17927(2) 0.04074(12) Uani 1 1 d . . . . .
Ag4 Ag 0.62411(3) 0.76977(2) 0.09272(2) 0.03342(11) Uani 1 1 d . . . . .
Ag5 Ag 0.70095(2) 0.84862(3) 0.00378(2) 0.03700(11) Uani 1 1 d . . . . .
Ag6 Ag 0.56304(3) 0.83993(2) 0.03857(2) 0.03526(11) Uani 1 1 d . . . . .
Ag7 Ag 0.80700(2) 0.87755(2) 0.19048(2) 0.03355(11) Uani 1 1 d . . . . .
Ag8 Ag 0.85852(3) 0.93295(3) 0.08519(2) 0.03937(12) Uani 1 1 d . . . . .
Ag9 Ag 0.87626(3) 1.02055(2) 0.20089(2) 0.03269(11) Uani 1 1 d . . . . .
Ag10 Ag 0.79496(3) 1.11421(3) 0.12143(2) 0.03807(12) Uani 1 1 d . . . . .
Ag11 Ag 0.78730(3) 1.03138(3) 0.01128(2) 0.03793(12) Uani 1 1 d . . . . .
Ag12 Ag 0.65789(3) 1.03223(3) 0.05680(2) 0.03927(12) Uani 1 1 d . . . . .
Ag13 Ag 0.62750(3) 0.54631(3) 0.40817(2) 0.04080(12) Uani 1 1 d . . . . .
Ag14 Ag 0.63129(3) 0.46334(2) 0.29442(2) 0.03592(11) Uani 1 1 d . . . . .
Ag15 Ag 0.69084(2) 0.60610(2) 0.30504(2) 0.03430(11) Uani 1 1 d . . . . .
Ag16 Ag 0.70202(3) 0.46307(3) 0.48605(3) 0.04560(13) Uani 1 1 d . . . . .
Ag17 Ag 0.84459(3) 0.48340(3) 0.46037(3) 0.04750(14) Uani 1 1 d . . . . .
Ag18 Ag 0.71725(3) 0.38794(3) 0.38173(3) 0.04947(14) Uani 1 1 d . . . . .
Ag19 Ag 0.76662(3) 0.64800(3) 0.49676(2) 0.04034(12) Uani 1 1 d . . . . .
Ag20 Ag 0.91389(3) 0.66771(3) 0.47714(2) 0.03954(12) Uani 1 1 d . . . . .
Ag21 Ag 0.85079(3) 0.73072(2) 0.41558(2) 0.03468(11) Uani 1 1 d . . . . .
Ag22 Ag 0.81724(4) 0.47916(4) 0.25536(3) 0.03843(17) Uani 0.7 1 d . . P A 1
Ag23 Ag 0.94156(3) 0.56748(3) 0.33737(2) 0.04557(13) Uani 1 1 d . . . . .
Ag24 Ag 0.87216(3) 0.62354(3) 0.27455(2) 0.04604(13) Uani 1 1 d . . . . .
Ag2B Ag 0.79419(10) 0.47048(10) 0.27878(9) 0.03843(17) Uani 0.3 1 d . . P A 2
C1 C 0.3904(4) 0.8015(5) 0.2238(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.355769 0.775296 0.190234 0.072 Uiso 1 1 calc R U . . .
H1B H 0.405590 0.849828 0.224850 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3584(5) 0.7822(5) 0.2783(4) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.394608 0.806662 0.311126 0.084 Uiso 1 1 calc R U . . .
H2B H 0.321094 0.796348 0.284368 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3281(6) 0.7077(6) 0.2772(6) 0.097(4) Uani 1 1 d . . . . .
H3A H 0.288626 0.683531 0.247678 0.145 Uiso 1 1 calc R U . . .
H3B H 0.312106 0.698575 0.314655 0.145 Uiso 1 1 calc R U . . .
H3C H 0.363968 0.692793 0.268597 0.145 Uiso 1 1 calc R U . . .
C4 C 0.4043(4) 0.6465(3) 0.1346(4) 0.061(2) Uani 1 1 d D . . . .
H4A H 0.352723 0.622566 0.131887 0.073 Uiso 1 1 calc R U . . .
H4B H 0.422571 0.651087 0.174223 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4313(8) 0.6076(6) 0.0934(5) 0.113(4) Uani 1 1 d D . . . .
H5A H 0.482941 0.631215 0.097270 0.135 Uiso 1 1 calc R U . . .
H5B H 0.416708 0.562775 0.102987 0.135 Uiso 1 1 calc R U . . .
C6 C 0.4051(10) 0.5994(5) 0.0334(6) 0.161(8) Uani 1 1 d D . . . .
H6A H 0.354369 0.582663 0.030726 0.241 Uiso 1 1 calc R U . . .
H6B H 0.416738 0.567220 0.008551 0.241 Uiso 1 1 calc R U . . .
H6C H 0.426950 0.642803 0.021338 0.241 Uiso 1 1 calc R U . . .
C7 C 0.7028(4) 0.9405(4) 0.4002(3) 0.0543(18) Uani 1 1 d . . . . .
H7A H 0.697611 0.895749 0.403909 0.065 Uiso 1 1 calc R U . . .
H7B H 0.667381 0.934170 0.369839 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6914(5) 0.9749(5) 0.4557(4) 0.071(2) Uani 1 1 d . . . . .
H8A H 0.644593 0.945929 0.466318 0.085 Uiso 1 1 calc R U . . .
H8B H 0.726209 0.979369 0.485807 0.085 Uiso 1 1 calc R U . . .
C9 C 0.6965(7) 1.0426(6) 0.4555(6) 0.100(4) Uani 1 1 d . . . . .
H9A H 0.739867 1.069921 0.439936 0.150 Uiso 1 1 calc R U . . .
H9B H 0.696505 1.064503 0.494790 0.150 Uiso 1 1 calc R U . . .
H9C H 0.656551 1.038006 0.431772 0.150 Uiso 1 1 calc R U . . .
C10 C 0.9315(7) 0.9781(8) 0.3332(4) 0.117(5) Uani 1 1 d D . . . .
H10A H 0.961160 1.026052 0.332209 0.140 Uiso 1 1 calc R U . . .
H10B H 0.920030 0.951694 0.293610 0.140 Uiso 1 1 calc R U . . .
C11 C 0.9681(8) 0.9522(9) 0.3713(5) 0.149(7) Uani 1 1 d D . . . .
H11A H 0.991374 0.986776 0.406344 0.179 Uiso 1 1 calc R U . . .
H11B H 0.932690 0.911469 0.383195 0.179 Uiso 1 1 calc R U . . .
C12 C 1.0198(10) 0.9363(10) 0.3421(7) 0.172(8) Uani 1 1 d D . . . .
H12A H 0.996371 0.899353 0.309292 0.258 Uiso 1 1 calc R U . . .
H12B H 1.043865 0.922904 0.368706 0.258 Uiso 1 1 calc R U . . .
H12C H 1.053753 0.975923 0.328735 0.258 Uiso 1 1 calc R U . . .
C13 C 0.6434(5) 1.1989(4) 0.2874(3) 0.064(2) Uani 1 1 d D . . . .
H13A H 0.633340 1.233347 0.274616 0.076 Uiso 1 1 calc R U . . .
H13B H 0.694713 1.216518 0.292704 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6139(6) 1.1866(6) 0.3438(4) 0.089(3) Uani 1 1 d D . . . .
H14A H 0.623200 1.229710 0.369055 0.107 Uiso 1 1 calc R U . . .
H14B H 0.562817 1.157951 0.337624 0.107 Uiso 1 1 calc R U . . .
C15 C 0.6485(7) 1.1523(6) 0.3706(6) 0.105(4) Uani 1 1 d D . . . .
H15A H 0.663926 1.127769 0.340647 0.158 Uiso 1 1 calc R U . . .
H15B H 0.615296 1.120804 0.392166 0.158 Uiso 1 1 calc R U . . .
H15C H 0.688924 1.185914 0.396646 0.158 Uiso 1 1 calc R U . . .
C16 C 0.6191(4) 1.2013(5) 0.1316(5) 0.081(3) Uani 1 1 d D . . . .
H16A H 0.581452 1.197285 0.156690 0.097 Uiso 1 1 calc R U . . .
H16B H 0.599025 1.164660 0.097500 0.097 Uiso 1 1 calc R U . . .
C17 C 0.6479(5) 1.2669(5) 0.1137(6) 0.100(4) Uani 1 1 d D . . . .
H17A H 0.687443 1.272036 0.090612 0.120 Uiso 1 1 calc R U . . .
H17B H 0.665447 1.303514 0.147970 0.120 Uiso 1 1 calc R U . . .
C18 C 0.5910(5) 1.2715(6) 0.0784(6) 0.094(4) Uani 1 1 d D . . . .
H18A H 0.580723 1.241544 0.040942 0.142 Uiso 1 1 calc R U . . .
H18B H 0.607098 1.317763 0.073058 0.142 Uiso 1 1 calc R U . . .
H18C H 0.548644 1.257992 0.098514 0.142 Uiso 1 1 calc R U . . .
C19 C 0.6092(4) 1.0301(4) -0.1108(3) 0.0421(16) Uani 1 1 d . . . . .
H19A H 0.623512 1.074072 -0.084950 0.050 Uiso 1 1 calc R U . . .
H19B H 0.561357 0.999341 -0.103544 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6099(4) 1.0386(4) -0.1713(3) 0.0545(19) Uani 1 1 d . . . . .
H20A H 0.591965 0.993705 -0.196343 0.065 Uiso 1 1 calc R U . . .
H20B H 0.577120 1.057075 -0.178154 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6786(5) 1.0825(5) -0.1887(4) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.697297 1.127192 -0.164096 0.110 Uiso 1 1 calc R U . . .
H21B H 0.673306 1.086291 -0.228633 0.110 Uiso 1 1 calc R U . . .
H21C H 0.710824 1.063210 -0.184760 0.110 Uiso 1 1 calc R U . . .
C22 C 0.6074(4) 0.8668(4) -0.1838(3) 0.0437(16) Uani 1 1 d . . . . .
H22A H 0.633957 0.840703 -0.183379 0.052 Uiso 1 1 calc R U . . .
H22B H 0.638532 0.910844 -0.193320 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5439(4) 0.8289(4) -0.2282(3) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.513490 0.784610 -0.218818 0.071 Uiso 1 1 calc R U . . .
H23B H 0.516540 0.854533 -0.227248 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5675(6) 0.8193(5) -0.2879(4) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.603914 0.862257 -0.294308 0.116 Uiso 1 1 calc R U . . .
H24B H 0.527680 0.802828 -0.316662 0.116 Uiso 1 1 calc R U . . .
H24C H 0.586100 0.786525 -0.290995 0.116 Uiso 1 1 calc R U . . .
C25 C 0.7250(8) 0.6565(4) -0.0360(4) 0.109(4) Uani 1 1 d . . . . .
H25A H 0.760347 0.639696 -0.040879 0.130 Uiso 1 1 calc R U . . .
H25B H 0.735878 0.692236 -0.058582 0.130 Uiso 1 1 calc R U . . .
C26 C 0.6421(6) 0.5921(4) -0.0572(4) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.633017 0.555160 -0.036499 0.084 Uiso 1 1 calc R U . . .
H26B H 0.606825 0.608494 -0.048723 0.084 Uiso 1 1 calc R U . . .
C27 C 0.6387(8) 0.5690(7) -0.1177(5) 0.111(4) Uani 1 1 d . . . . .
H27A H 0.639248 0.603222 -0.138170 0.166 Uiso 1 1 calc R U . . .
H27B H 0.595509 0.527319 -0.129998 0.166 Uiso 1 1 calc R U . . .
H27C H 0.678906 0.560569 -0.126264 0.166 Uiso 1 1 calc R U . . .
C28 C 0.8500(5) 0.7002(5) 0.1034(4) 0.064(2) Uani 1 1 d . . . . .
H28A H 0.850348 0.663452 0.074410 0.077 Uiso 1 1 calc R U . . .
H28B H 0.807827 0.681021 0.124073 0.077 Uiso 1 1 calc R U . . .
C29 C 0.9128(5) 0.7294(6) 0.1442(5) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.954642 0.751846 0.124010 0.093 Uiso 1 1 calc R U . . .
H29B H 0.917045 0.693132 0.159288 0.093 Uiso 1 1 calc R U . . .
C30 C 0.9098(5) 0.7807(5) 0.1943(5) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.904892 0.816259 0.179311 0.123 Uiso 1 1 calc R U . . .
H30B H 0.952802 0.800354 0.220028 0.123 Uiso 1 1 calc R U . . .
H30C H 0.869665 0.758050 0.215383 0.123 Uiso 1 1 calc R U . . .
C31 C 1.0654(4) 1.0825(4) 0.0832(3) 0.0507(19) Uani 1 1 d . . . . .
H31A H 1.079247 1.108869 0.052352 0.061 Uiso 1 1 calc R U . . .
H31B H 1.040362 1.034257 0.065300 0.061 Uiso 1 1 calc R U . . .
C32 C 1.1286(4) 1.0957(5) 0.1200(4) 0.061(2) Uani 1 1 d . . . . .
H32A H 1.157167 1.078500 0.096721 0.073 Uiso 1 1 calc R U . . .
H32B H 1.113396 1.070049 0.151252 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1738(4) 1.1683(5) 0.1462(4) 0.070(3) Uani 1 1 d . . . . .
H33A H 1.188324 1.194573 0.115794 0.104 Uiso 1 1 calc R U . . .
H33B H 1.215151 1.172747 0.167816 0.104 Uiso 1 1 calc R U . . .
H33C H 1.147359 1.185027 0.172007 0.104 Uiso 1 1 calc R U . . .
C34 C 1.0277(19) 1.2350(10) 0.0931(10) 0.079(5) Uani 0.5 1 d D . P B 1
H34A H 1.052339 1.231875 0.126925 0.095 Uiso 0.5 1 calc R U P B 1
H34B H 0.996512 1.254790 0.107105 0.095 Uiso 0.5 1 calc R U P B 1
C35 C 1.0815(11) 1.2817(9) 0.0587(9) 0.089(4) Uani 0.5 1 d D . P B 1
H35A H 1.113398 1.324446 0.084312 0.107 Uiso 0.5 1 calc R U P B 1
H35B H 1.109583 1.260318 0.040460 0.107 Uiso 0.5 1 calc R U P B 1
C36 C 1.0413(14) 1.2949(12) 0.0131(10) 0.103(5) Uani 0.5 1 d D . P B 1
H36A H 1.014547 1.253256 -0.014795 0.154 Uiso 0.5 1 calc R U P B 1
H36B H 1.074336 1.329086 -0.006473 0.154 Uiso 0.5 1 calc R U P B 1
H36C H 1.009422 1.310857 0.031328 0.154 Uiso 0.5 1 calc R U P B 1
C34B C 1.039(2) 1.2342(9) 0.0864(11) 0.079(5) Uani 0.5 1 d D . P B 2
H34C H 1.085457 1.235811 0.090038 0.095 Uiso 0.5 1 calc R U P B 2
H34D H 1.027347 1.249883 0.124492 0.095 Uiso 0.5 1 calc R U P B 2
C35B C 1.0343(11) 1.2747(9) 0.0428(11) 0.089(4) Uani 0.5 1 d D . P B 2
H35C H 1.073264 1.320743 0.051668 0.107 Uiso 0.5 1 calc R U P B 2
H35D H 1.037372 1.253112 0.003783 0.107 Uiso 0.5 1 calc R U P B 2
C36B C 0.9659(13) 1.2769(12) 0.0461(11) 0.103(5) Uani 0.5 1 d D . P B 2
H36D H 0.927908 1.232119 0.031018 0.154 Uiso 0.5 1 calc R U P B 2
H36E H 0.964768 1.308715 0.023428 0.154 Uiso 0.5 1 calc R U P B 2
H36F H 0.960157 1.291366 0.086136 0.154 Uiso 0.5 1 calc R U P B 2
C37 C 0.6085(4) 0.9614(3) 0.2746(3) 0.0343(14) Uani 1 1 d D . . . .
C38 C 0.5690(3) 0.9645(3) 0.3025(3) 0.0357(13) Uani 1 1 d D . . . .
C39 C 0.5159(4) 0.9715(4) 0.3388(3) 0.0446(16) Uani 1 1 d . . . . .
C40 C 0.5077(5) 0.9540(5) 0.3925(4) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.536031 0.936595 0.406925 0.080 Uiso 1 1 calc R U . . .
C41 C 0.4575(6) 0.9624(6) 0.4249(4) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.451845 0.951335 0.461859 0.099 Uiso 1 1 calc R U . . .
C42 C 0.4159(6) 0.9868(6) 0.4029(5) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.381338 0.991781 0.425094 0.101 Uiso 1 1 calc R U . . .
C43 C 0.4229(5) 1.0038(6) 0.3508(5) 0.079(3) Uani 1 1 d . . . . .
H43 H 0.393427 1.020079 0.336320 0.095 Uiso 1 1 calc R U . . .
C44 C 0.4744(5) 0.9971(5) 0.3186(4) 0.063(2) Uani 1 1 d . . . . .
H44 H 0.480956 1.010329 0.282485 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5883(4) 0.7543(4) 0.0025(3) 0.0386(15) Uani 1 1 d . . . . .
C46 C 0.5802(3) 0.7288(3) -0.0452(3) 0.0324(13) Uani 1 1 d . . . . .
C47 C 0.5692(3) 0.6957(3) -0.1044(3) 0.0327(13) Uani 1 1 d . . . . .
C48 C 0.5098(4) 0.6341(3) -0.1240(3) 0.0392(15) Uani 1 1 d . . . . .
H48 H 0.476868 0.614116 -0.098142 0.047 Uiso 1 1 calc R U . . .
C49 C 0.4994(4) 0.6027(4) -0.1806(3) 0.0431(16) Uani 1 1 d . . . . .
H49 H 0.459719 0.560680 -0.193614 0.052 Uiso 1 1 calc R U . . .
C50 C 0.5460(4) 0.6318(4) -0.2180(3) 0.0496(18) Uani 1 1 d . . . . .
H50 H 0.537862 0.610529 -0.257200 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6047(4) 0.6917(4) -0.1995(3) 0.056(2) Uani 1 1 d . . . . .
H51 H 0.636850 0.711109 -0.226007 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6173(4) 0.7238(3) -0.1433(3) 0.0442(16) Uani 1 1 d . . . . .
H52 H 0.658438 0.764759 -0.130862 0.053 Uiso 1 1 calc R U . . .
C53 C 0.9146(3) 0.9458(3) 0.1723(2) 0.0294(12) Uani 1 1 d . . . . .
C54 C 0.9659(3) 0.9392(3) 0.1625(3) 0.0326(13) Uani 1 1 d . . . . .
C55 C 1.0264(3) 0.9281(3) 0.1502(3) 0.0344(13) Uani 1 1 d . . . . .
C56 C 1.0813(4) 0.9498(4) 0.1928(3) 0.0525(19) Uani 1 1 d . . . . .
H56 H 1.078588 0.970696 0.230211 0.063 Uiso 1 1 calc R U . . .
C57 C 1.1398(4) 0.9409(5) 0.1802(4) 0.059(2) Uani 1 1 d . . . . .
H57 H 1.177604 0.956361 0.208784 0.071 Uiso 1 1 calc R U . . .
C58 C 1.1429(4) 0.9096(4) 0.1262(3) 0.0525(19) Uani 1 1 d . . . . .
H58 H 1.183182 0.903732 0.117582 0.063 Uiso 1 1 calc R U . . .
C59 C 1.0880(4) 0.8865(4) 0.0846(3) 0.0446(16) Uani 1 1 d . . . . .
H59 H 1.090082 0.863640 0.047860 0.053 Uiso 1 1 calc R U . . .
C60 C 1.0300(4) 0.8965(4) 0.0960(3) 0.0389(14) Uani 1 1 d . . . . .
H60 H 0.992965 0.881751 0.066880 0.047 Uiso 1 1 calc R U . . .
C61 C 0.7581(3) 1.1162(4) 0.0349(3) 0.0402(15) Uani 1 1 d D . . . .
C62 C 0.7594(3) 1.1535(3) 0.0092(3) 0.0382(14) Uani 1 1 d D . . . .
C63 C 0.7617(5) 1.2021(4) -0.0268(4) 0.0554(19) Uani 1 1 d . . . . .
C64 C 0.7052(6) 1.2158(5) -0.0328(4) 0.077(3) Uani 1 1 d . . . . .
H64 H 0.663957 1.192377 -0.015429 0.093 Uiso 1 1 calc R U . . .
C65 C 0.7089(8) 1.2638(7) -0.0643(6) 0.115(4) Uani 1 1 d . . . . .
H65 H 0.670464 1.273271 -0.068618 0.138 Uiso 1 1 calc R U . . .
C66 C 0.7694(10) 1.2970(8) -0.0889(7) 0.137(6) Uani 1 1 d . . . . .
H66 H 0.773301 1.331532 -0.108490 0.164 Uiso 1 1 calc R U . . .
C67 C 0.8228(9) 1.2821(8) -0.0859(7) 0.136(6) Uani 1 1 d . . . . .
H67 H 0.862779 1.303614 -0.105434 0.164 Uiso 1 1 calc R U . . .
C68 C 0.8196(6) 1.2352(6) -0.0543(5) 0.087(3) Uani 1 1 d . . . . .
H68 H 0.858219 1.225675 -0.051399 0.105 Uiso 1 1 calc R U . . .
C69 C 0.4808(5) 0.2857(4) 0.4676(4) 0.073(3) Uani 1 1 d D . . . .
H69A H 0.449952 0.307761 0.468613 0.088 Uiso 1 1 calc R U . . .
H69B H 0.509997 0.302491 0.504664 0.088 Uiso 1 1 calc R U . . .
C70 C 0.4366(4) 0.2101(4) 0.4595(5) 0.072(2) Uani 1 1 d D . . . .
H70A H 0.404452 0.200042 0.490015 0.086 Uiso 1 1 calc R U . . .
H70B H 0.407913 0.193474 0.422219 0.086 Uiso 1 1 calc R U . . .
C71 C 0.4804(6) 0.1737(5) 0.4613(5) 0.088(3) Uani 1 1 d D . . . .
H71A H 0.512005 0.183200 0.430961 0.131 Uiso 1 1 calc R U . . .
H71B H 0.449935 0.125272 0.455458 0.131 Uiso 1 1 calc R U . . .
H71C H 0.507738 0.188949 0.498623 0.131 Uiso 1 1 calc R U . . .
C72 C 0.4306(4) 0.3913(4) 0.3921(3) 0.0422(15) Uani 1 1 d . . . . .
H72A H 0.455377 0.440326 0.393645 0.051 Uiso 1 1 calc R U . . .
H72B H 0.421975 0.383330 0.431512 0.051 Uiso 1 1 calc R U . . .
C73 C 0.3629(4) 0.3612(4) 0.3552(3) 0.0520(18) Uani 1 1 d . . . . .
H73A H 0.336057 0.385971 0.368894 0.062 Uiso 1 1 calc R U . . .
H73B H 0.372733 0.366914 0.315440 0.062 Uiso 1 1 calc R U . . .
C74 C 0.3192(4) 0.2885(5) 0.3553(4) 0.071(3) Uani 1 1 d . . . . .
H74A H 0.346243 0.263929 0.343758 0.107 Uiso 1 1 calc R U . . .
H74B H 0.277551 0.271009 0.328255 0.107 Uiso 1 1 calc R U . . .
H74C H 0.305177 0.282846 0.393827 0.107 Uiso 1 1 calc R U . . .
C75 C 0.6478(4) 0.5623(3) 0.1079(3) 0.0397(15) Uani 1 1 d . . . . .
H75A H 0.652147 0.547194 0.067221 0.048 Uiso 1 1 calc R U . . .
H75B H 0.687571 0.607010 0.121926 0.048 Uiso 1 1 calc R U . . .
C76 C 0.5804(4) 0.5666(4) 0.1133(3) 0.0485(17) Uani 1 1 d . . . . .
H76A H 0.541049 0.521041 0.101858 0.058 Uiso 1 1 calc R U . . .
H76B H 0.576973 0.594484 0.086794 0.058 Uiso 1 1 calc R U . . .
C77 C 0.5743(5) 0.5967(5) 0.1741(4) 0.062(2) Uani 1 1 d . . . . .
H77A H 0.577170 0.569006 0.200419 0.093 Uiso 1 1 calc R U . . .
H77B H 0.529410 0.598153 0.175660 0.093 Uiso 1 1 calc R U . . .
H77C H 0.612365 0.642361 0.185166 0.093 Uiso 1 1 calc R U . . .
C78 C 0.7606(8) 0.4748(8) 0.0784(7) 0.075(4) Uani 0.7 1 d D . P C 1
H78A H 0.774296 0.493453 0.043282 0.090 Uiso 0.7 1 calc R U P C 1
H78B H 0.710194 0.443324 0.072047 0.090 Uiso 0.7 1 calc R U P C 1
C79 C 0.8008(9) 0.4347(8) 0.0868(6) 0.090(4) Uani 0.7 1 d D . P C 1
H79A H 0.850849 0.465348 0.098394 0.108 Uiso 0.7 1 calc R U P C 1
H79B H 0.781510 0.407553 0.116499 0.108 Uiso 0.7 1 calc R U P C 1
C80 C 0.7916(11) 0.3899(11) 0.0291(8) 0.145(8) Uani 0.7 1 d D . P C 1
H80A H 0.744353 0.352528 0.022962 0.218 Uiso 0.7 1 calc R U P C 1
H80B H 0.825783 0.372116 0.028410 0.218 Uiso 0.7 1 calc R U P C 1
H80C H 0.798757 0.415883 -0.001204 0.218 Uiso 0.7 1 calc R U P C 1
C78B C 0.7403(18) 0.4716(19) 0.0783(17) 0.075(4) Uani 0.3 1 d D . P C 2
H78C H 0.699307 0.470406 0.057891 0.090 Uiso 0.3 1 calc R U P C 2
H78D H 0.725785 0.429092 0.092338 0.090 Uiso 0.3 1 calc R U P C 2
C79B C 0.7987(16) 0.483(2) 0.0400(15) 0.090(4) Uani 0.3 1 d D . P C 2
H79C H 0.792324 0.437271 0.022583 0.108 Uiso 0.3 1 calc R U P C 2
H79D H 0.787765 0.500992 0.008408 0.108 Uiso 0.3 1 calc R U P C 2
C80B C 0.8758(18) 0.524(3) 0.056(2) 0.145(8) Uani 0.3 1 d D . P C 2
H80D H 0.884076 0.559386 0.089353 0.218 Uiso 0.3 1 calc R U P C 2
H80E H 0.897977 0.544325 0.023742 0.218 Uiso 0.3 1 calc R U P C 2
H80F H 0.895812 0.495034 0.065310 0.218 Uiso 0.3 1 calc R U P C 2
C81 C 0.7603(4) 0.8304(3) 0.4947(3) 0.0405(15) Uani 1 1 d . . . . .
H81A H 0.776721 0.798373 0.504042 0.049 Uiso 1 1 calc R U . . .
H81B H 0.748016 0.850429 0.530545 0.049 Uiso 1 1 calc R U . . .
C82 C 0.8171(4) 0.8842(4) 0.4713(3) 0.0502(18) Uani 1 1 d . . . . .
H82A H 0.801151 0.917009 0.463271 0.060 Uiso 1 1 calc R U . . .
H82B H 0.828047 0.864275 0.434690 0.060 Uiso 1 1 calc R U . . .
C83 C 0.8833(4) 0.9206(4) 0.5135(4) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.872850 0.941323 0.549400 0.095 Uiso 1 1 calc R U . . .
H83B H 0.919972 0.955384 0.496859 0.095 Uiso 1 1 calc R U . . .
H83C H 0.899334 0.888177 0.521285 0.095 Uiso 1 1 calc R U . . .
C84 C 0.5947(4) 0.7233(4) 0.3338(3) 0.0432(16) Uani 1 1 d . . . . .
H84A H 0.595414 0.690163 0.301112 0.052 Uiso 1 1 calc R U . . .
H84B H 0.633141 0.767812 0.331872 0.052 Uiso 1 1 calc R U . . .
C85 C 0.5268(4) 0.7257(4) 0.3301(3) 0.0481(17) Uani 1 1 d . . . . .
H85A H 0.516554 0.730119 0.290838 0.058 Uiso 1 1 calc R U . . .
H85B H 0.489436 0.682847 0.337073 0.058 Uiso 1 1 calc R U . . .
C86 C 0.5255(8) 0.7808(7) 0.3707(6) 0.130(6) Uani 1 1 d . . . . .
H86A H 0.528487 0.773236 0.409760 0.194 Uiso 1 1 calc R U . . .
H86B H 0.481911 0.783263 0.363013 0.194 Uiso 1 1 calc R U . . .
H86C H 0.565226 0.823064 0.366782 0.194 Uiso 1 1 calc R U . . .
C87 C 0.8370(5) 0.6614(4) 0.6845(3) 0.0576(19) Uani 1 1 d D . . . .
H87A H 0.786395 0.637951 0.672151 0.069 Uiso 1 1 calc R U . D 1
H87B H 0.852553 0.710315 0.688942 0.069 Uiso 1 1 calc R U . D 1
C88 C 0.8498(12) 0.6457(12) 0.7412(6) 0.076(4) Uani 0.5 1 d D . P E 1
H88A H 0.899585 0.672522 0.756012 0.092 Uiso 0.5 1 calc R U P E 1
H88B H 0.837727 0.597507 0.736790 0.092 Uiso 0.5 1 calc R U P E 1
C89 C 0.803(4) 0.663(5) 0.783(3) 0.15(3) Uani 0.5 1 d D . P E 1
H89A H 0.780104 0.684787 0.764301 0.223 Uiso 0.5 1 calc R U P E 1
H89B H 0.832174 0.694494 0.817407 0.223 Uiso 0.5 1 calc R U P E 1
H89C H 0.768018 0.622420 0.793514 0.223 Uiso 0.5 1 calc R U P E 1
C88B C 0.8031(12) 0.6136(10) 0.7209(8) 0.076(4) Uani 0.5 1 d D . P E 2
H88C H 0.837196 0.602867 0.739464 0.092 Uiso 0.5 1 calc R U P E 2
H88D H 0.765732 0.571518 0.698319 0.092 Uiso 0.5 1 calc R U P E 2
C89B C 0.772(5) 0.648(5) 0.766(3) 0.15(3) Uani 0.5 1 d D . P E 2
H89D H 0.808645 0.692525 0.783902 0.223 Uiso 0.5 1 calc R U P E 2
H89E H 0.754600 0.620604 0.795581 0.223 Uiso 0.5 1 calc R U P E 2
H89F H 0.733937 0.652134 0.747653 0.223 Uiso 0.5 1 calc R U P E 2
C90 C 0.8743(4) 0.4987(4) 0.6405(3) 0.0463(18) Uani 1 1 d . . . . .
H90A H 0.913858 0.540941 0.660445 0.056 Uiso 1 1 calc R U . . .
H90B H 0.891699 0.477870 0.608516 0.056 Uiso 1 1 calc R U . . .
C91 C 0.8439(4) 0.4520(4) 0.6811(3) 0.0498(18) Uani 1 1 d . . . . .
H91A H 0.802631 0.411103 0.661372 0.060 Uiso 1 1 calc R U . . .
H91B H 0.828390 0.473954 0.713668 0.060 Uiso 1 1 calc R U . . .
C92 C 0.8974(5) 0.4323(5) 0.7036(4) 0.065(2) Uani 1 1 d . . . . .
H92A H 0.907069 0.404236 0.672295 0.098 Uiso 1 1 calc R U . . .
H92B H 0.878740 0.407142 0.734166 0.098 Uiso 1 1 calc R U . . .
H92C H 0.940583 0.472903 0.718614 0.098 Uiso 1 1 calc R U . . .
C93 C 0.9031(5) 0.3295(4) 0.4164(5) 0.085(3) Uani 1 1 d . . . . .
H93A H 0.948202 0.340959 0.399910 0.102 Uiso 1 1 calc R U . . .
H93B H 0.911250 0.362329 0.452382 0.102 Uiso 1 1 calc R U . . .
C94 C 0.8746(7) 0.2619(5) 0.4283(5) 0.093(4) Uani 1 1 d . . . . .
H94A H 0.832517 0.254014 0.448799 0.111 Uiso 1 1 calc R U . . .
H94B H 0.909284 0.260380 0.454878 0.111 Uiso 1 1 calc R U . . .
C95 C 0.8554(7) 0.2061(5) 0.3796(6) 0.103(4) Uani 1 1 d . . . . .
H95A H 0.815417 0.201665 0.356060 0.155 Uiso 1 1 calc R U . . .
H95B H 0.842988 0.164406 0.393715 0.155 Uiso 1 1 calc R U . . .
H95C H 0.895022 0.214734 0.356562 0.155 Uiso 1 1 calc R U . . .
C96 C 0.9011(14) 0.3188(8) 0.2554(8) 0.129(5) Uani 0.7 1 d D . P F 1
H96A H 0.851472 0.302255 0.241748 0.154 Uiso 0.7 1 calc R U P F 1
H96B H 0.905662 0.284171 0.272951 0.154 Uiso 0.7 1 calc R U P F 1
C97 C 0.9476(13) 0.3347(15) 0.2052(10) 0.193(10) Uani 0.7 1 d D . P F 1
H97A H 0.946066 0.293735 0.181226 0.231 Uiso 0.7 1 calc R U P F 1
H97B H 0.996655 0.367443 0.218562 0.231 Uiso 0.7 1 calc R U P F 1
C98 C 0.9089(17) 0.3656(15) 0.1739(9) 0.198(10) Uani 0.7 1 d D . P F 1
H98A H 0.931850 0.379137 0.139648 0.297 Uiso 0.7 1 calc R U P F 1
H98B H 0.860300 0.332087 0.162761 0.297 Uiso 0.7 1 calc R U P F 1
H98C H 0.910263 0.404884 0.199636 0.297 Uiso 0.7 1 calc R U P F 1
C96B C 0.907(3) 0.323(2) 0.252(2) 0.129(5) Uani 0.3 1 d D . P F 2
H96C H 0.895938 0.331123 0.214520 0.154 Uiso 0.3 1 calc R U P F 2
H96D H 0.866016 0.283612 0.260856 0.154 Uiso 0.3 1 calc R U P F 2
C97B C 0.973(3) 0.310(3) 0.250(3) 0.193(10) Uani 0.3 1 d D . P F 2
H97C H 0.977144 0.304935 0.290741 0.231 Uiso 0.3 1 calc R U P F 2
H97D H 0.950805 0.262593 0.228896 0.231 Uiso 0.3 1 calc R U P F 2
C98B C 1.050(3) 0.329(3) 0.237(3) 0.198(10) Uani 0.3 1 d D . P F 2
H98D H 1.051697 0.318093 0.195804 0.297 Uiso 0.3 1 calc R U P F 2
H98E H 1.067364 0.302980 0.256211 0.297 Uiso 0.3 1 calc R U P F 2
H98F H 1.079074 0.376748 0.251498 0.297 Uiso 0.3 1 calc R U P F 2
C99 C 1.0860(5) 0.7980(5) 0.2875(4) 0.075(3) Uani 1 1 d D . . . .
H99A H 1.102609 0.843999 0.310205 0.090 Uiso 1 1 calc R U . G 1
H99B H 1.044304 0.787635 0.261982 0.090 Uiso 1 1 calc R U . G 1
C100 C 1.1432(14) 0.7942(13) 0.2516(16) 0.123(8) Uani 0.5 1 d D . P H 1
H10C H 1.187974 0.816655 0.276114 0.148 Uiso 0.5 1 calc R U P H 1
H10D H 1.148085 0.819599 0.220542 0.148 Uiso 0.5 1 calc R U P H 1
C101 C 1.1305(17) 0.7228(13) 0.2246(14) 0.131(8) Uani 0.5 1 d D . P H 1
H10E H 1.161797 0.710906 0.245051 0.197 Uiso 0.5 1 calc R U P H 1
H10F H 1.139742 0.720777 0.184276 0.197 Uiso 0.5 1 calc R U P H 1
H10G H 1.081953 0.691134 0.227379 0.197 Uiso 0.5 1 calc R U P H 1
C00B C 1.1081(13) 0.7652(16) 0.2345(9) 0.123(8) Uani 0.5 1 d D . P H 2
H00A H 1.109732 0.787699 0.201989 0.148 Uiso 0.5 1 calc R U P H 2
H00B H 1.074712 0.717077 0.222972 0.148 Uiso 0.5 1 calc R U P H 2
C01B C 1.1814(14) 0.7734(18) 0.2520(14) 0.131(8) Uani 0.5 1 d D . P H 2
H01A H 1.213163 0.821128 0.265650 0.197 Uiso 0.5 1 calc R U P H 2
H01B H 1.199073 0.755776 0.218784 0.197 Uiso 0.5 1 calc R U P H 2
H01C H 1.178481 0.748630 0.282599 0.197 Uiso 0.5 1 calc R U P H 2
C102 C 1.1079(4) 0.8450(4) 0.4493(4) 0.066(2) Uani 1 1 d D . . . .
H10H H 1.147837 0.855881 0.425640 0.079 Uiso 1 1 calc R U . . .
H10I H 1.107354 0.811850 0.471741 0.079 Uiso 1 1 calc R U . . .
C103 C 1.1159(6) 0.9081(5) 0.4894(5) 0.107(4) Uani 1 1 d D . . . .
H10J H 1.161742 0.930431 0.512428 0.128 Uiso 1 1 calc R U . . .
H10K H 1.112127 0.939950 0.467490 0.128 Uiso 1 1 calc R U . . .
C104 C 1.0581(6) 0.8851(8) 0.5268(5) 0.156(8) Uani 1 1 d D . . . .
H10L H 1.014359 0.875766 0.505689 0.234 Uiso 1 1 calc R U . . .
H10M H 1.068159 0.920297 0.560778 0.234 Uiso 1 1 calc R U . . .
H10N H 1.053770 0.844190 0.538600 0.234 Uiso 1 1 calc R U . . .
C105 C 0.5825(3) 0.5310(3) 0.3146(2) 0.0287(12) Uani 1 1 d . . . . .
C106 C 0.5297(3) 0.5352(3) 0.3189(3) 0.0321(13) Uani 1 1 d . . . . .
C107 C 0.4655(3) 0.5423(3) 0.3236(3) 0.0415(15) Uani 1 1 d . . . . .
C108 C 0.4491(4) 0.5649(4) 0.3763(4) 0.0477(17) Uani 1 1 d . . . . .
H108 H 0.479314 0.575150 0.409771 0.057 Uiso 1 1 calc R U . . .
C109 C 0.3893(4) 0.5728(5) 0.3806(5) 0.069(2) Uani 1 1 d . . . . .
H109 H 0.378035 0.587845 0.417035 0.082 Uiso 1 1 calc R U . . .
C110 C 0.3465(5) 0.5591(5) 0.3331(6) 0.080(3) Uani 1 1 d . . . . .
H110 H 0.305455 0.564834 0.336437 0.096 Uiso 1 1 calc R U . . .
C111 C 0.3617(4) 0.5369(5) 0.2798(5) 0.078(3) Uani 1 1 d . . . . .
H111 H 0.331119 0.527678 0.246923 0.094 Uiso 1 1 calc R U . . .
C112 C 0.4223(4) 0.5277(4) 0.2740(4) 0.063(2) Uani 1 1 d . . . . .
H112 H 0.433220 0.512102 0.237557 0.076 Uiso 1 1 calc R U . . .
C113 C 0.7475(4) 0.3908(4) 0.4725(3) 0.0510(18) Uani 1 1 d D . . . .
C114 C 0.7449(3) 0.3528(3) 0.4997(3) 0.0449(16) Uani 1 1 d D . . . .
C115 C 0.7408(4) 0.3033(4) 0.5339(4) 0.0509(18) Uani 1 1 d . . . . .
C116 C 0.6757(5) 0.2512(6) 0.5379(6) 0.098(4) Uani 1 1 d . . . . .
H116 H 0.635059 0.249391 0.519999 0.117 Uiso 1 1 calc R U . . .
C117 C 0.6699(7) 0.2023(7) 0.5676(6) 0.117(5) Uani 1 1 d . . . . .
H117 H 0.625276 0.166458 0.569451 0.141 Uiso 1 1 calc R U . . .
C118 C 0.7279(7) 0.2048(6) 0.5946(5) 0.087(3) Uani 1 1 d . . . . .
H118 H 0.723471 0.170434 0.614577 0.105 Uiso 1 1 calc R U . . .
C119 C 0.7918(5) 0.2566(5) 0.5927(4) 0.064(2) Uani 1 1 d . . . . .
H119 H 0.831858 0.259114 0.612201 0.076 Uiso 1 1 calc R U . . .
C120 C 0.7984(4) 0.3056(4) 0.5625(4) 0.0536(19) Uani 1 1 d . . . . .
H120 H 0.843290 0.341463 0.561234 0.064 Uiso 1 1 calc R U . . .
C121 C 0.8729(3) 0.7430(3) 0.5071(3) 0.0355(14) Uani 1 1 d . . . . .
C122 C 0.8868(3) 0.7714(3) 0.5569(3) 0.0326(13) Uani 1 1 d . . . . .
C123 C 0.9051(3) 0.8058(3) 0.6153(3) 0.0367(14) Uani 1 1 d . . . . .
C124 C 0.8678(4) 0.8378(3) 0.6423(3) 0.0444(16) Uani 1 1 d . . . . .
H124 H 0.829945 0.838136 0.621618 0.053 Uiso 1 1 calc R U . . .
C125 C 0.8864(5) 0.8693(4) 0.6997(3) 0.060(2) Uani 1 1 d . . . . .
H125 H 0.861319 0.891370 0.718252 0.072 Uiso 1 1 calc R U . . .
C126 C 0.9409(5) 0.8686(4) 0.7295(4) 0.068(2) Uani 1 1 d . . . . .
H126 H 0.952713 0.889439 0.768820 0.082 Uiso 1 1 calc R U . . .
C127 C 0.9785(4) 0.8381(5) 0.7032(3) 0.063(2) Uani 1 1 d . . . . .
H127 H 1.016416 0.838370 0.724172 0.076 Uiso 1 1 calc R U . . .
C128 C 0.9613(4) 0.8071(4) 0.6462(3) 0.0503(18) Uani 1 1 d . . . . .
H128 H 0.987852 0.786530 0.627990 0.060 Uiso 1 1 calc R U . . .
C129 C 0.9190(8) 0.5562(11) 0.2425(6) 0.041(3) Uani 0.7 1 d D . P A 1
C130 C 0.9473(5) 0.5636(6) 0.2002(5) 0.047(2) Uani 0.7 1 d D . P A 1
C131 C 0.9782(6) 0.5672(6) 0.1441(5) 0.052(2) Uani 0.7 1 d . . P A 1
C132 C 0.9503(6) 0.5857(7) 0.1008(5) 0.060(2) Uani 0.7 1 d . . P A 1
H132 H 0.914036 0.598331 0.108014 0.071 Uiso 0.7 1 calc R U P A 1
C133 C 0.9750(7) 0.5857(8) 0.0482(5) 0.074(3) Uani 0.7 1 d . . P A 1
H133 H 0.954935 0.597352 0.018851 0.089 Uiso 0.7 1 calc R U P A 1
C134 C 1.0278(8) 0.5692(10) 0.0370(6) 0.096(4) Uani 0.7 1 d . . P A 1
H134 H 1.043590 0.568164 -0.000157 0.115 Uiso 0.7 1 calc R U P A 1
C135 C 1.0580(8) 0.5542(10) 0.0789(6) 0.092(4) Uani 0.7 1 d . . P A 1
H135 H 1.096894 0.545620 0.071666 0.110 Uiso 0.7 1 calc R U P A 1
C136 C 1.0324(7) 0.5512(9) 0.1328(6) 0.078(3) Uani 0.7 1 d . . P A 1
H136 H 1.052168 0.538298 0.161393 0.094 Uiso 0.7 1 calc R U P A 1
C137 C 0.936(2) 0.563(3) 0.2309(18) 0.041(3) Uani 0.3 1 d . . P A 2
C138 C 0.9052(12) 0.4913(13) 0.2158(11) 0.047(2) Uani 0.3 1 d . . P A 2
C139 C 0.9044(13) 0.4401(15) 0.1716(11) 0.052(2) Uani 0.3 1 d . . P A 2
C140 C 0.8422(15) 0.3746(15) 0.1542(12) 0.060(2) Uani 0.3 1 d . . P A 2
H140 H 0.799375 0.368131 0.169284 0.071 Uiso 0.3 1 calc R U P A 2
C141 C 0.8449(17) 0.3217(19) 0.1159(13) 0.074(3) Uani 0.3 1 d . . P A 2
H141 H 0.807505 0.277557 0.109527 0.089 Uiso 0.3 1 calc R U P A 2
C142 C 0.9007(19) 0.336(2) 0.0896(14) 0.096(4) Uani 0.3 1 d . . P A 2
H142 H 0.900102 0.302306 0.059306 0.115 Uiso 0.3 1 calc R U P A 2
C143 C 0.9614(19) 0.396(2) 0.1021(14) 0.092(4) Uani 0.3 1 d . . P A 2
H143 H 1.000275 0.401755 0.080969 0.110 Uiso 0.3 1 calc R U P A 2
C144 C 0.9662(17) 0.448(2) 0.1440(13) 0.078(3) Uani 0.3 1 d . . P A 2
H144 H 1.009023 0.487431 0.154689 0.094 Uiso 0.3 1 calc R U P A 2
F1 F 0.3113(4) 0.0598(4) 0.3909(4) 0.126(3) Uani 1 1 d . . . . .
F2 F 0.2819(4) 0.0246(5) 0.2995(4) 0.141(3) Uani 1 1 d . . . . .
F3 F 0.1707(5) -0.0235(6) 0.3197(4) 0.180(5) Uani 1 1 d . . . . .
F4 F 0.2029(5) 0.0086(6) 0.4125(4) 0.151(4) Uani 1 1 d . . . . .
F5 F 0.2489(5) -0.0495(4) 0.3595(5) 0.160(4) Uani 1 1 d . . . . .
F6 F 0.2373(6) 0.0830(5) 0.3525(5) 0.187(5) Uani 1 1 d . . . . .
F7 F 0.7577(8) 0.4907(6) 0.8244(7) 0.257(9) Uani 1 1 d . . . . .
F8 F 0.8200(6) 0.5904(5) 0.8726(6) 0.194(5) Uani 1 1 d . . . . .
F9 F 0.8567(9) 0.5158(14) 0.8363(6) 0.362(14) Uani 1 1 d . . . . .
F10 F 0.8673(9) 0.5406(6) 0.9156(9) 0.318(12) Uani 1 1 d . . . . .
F11 F 0.7828(5) 0.4445(4) 0.8850(5) 0.170(5) Uani 1 1 d . . . . .
F12 F 0.7557(13) 0.5217(9) 0.9097(9) 0.336(13) Uani 1 1 d . . . . .
I1 I 0.71737(2) 0.94449(2) 0.12156(2) 0.02497(8) Uani 1 1 d . . . . .
I2 I 0.78078(2) 0.55556(2) 0.38334(2) 0.02989(9) Uani 1 1 d . . . . .
O1 O 0.4504(2) 0.7870(2) 0.2196(2) 0.0427(12) Uani 1 1 d . . . . .
O2 O 0.4269(2) 0.7129(2) 0.1205(2) 0.0455(12) Uani 1 1 d . . . . .
O3 O 0.7691(3) 0.9789(3) 0.3853(2) 0.0628(15) Uani 1 1 d . . . . .
O4 O 0.8719(3) 0.9695(3) 0.3593(2) 0.0507(13) Uani 1 1 d . . . . .
O5 O 0.6143(2) 1.1380(2) 0.2434(2) 0.0410(11) Uani 1 1 d . . . . .
O6 O 0.6752(2) 1.1957(2) 0.1626(2) 0.0436(11) Uani 1 1 d . . . . .
O7 O 0.6572(2) 1.0027(2) -0.09924(18) 0.0323(9) Uani 1 1 d . . . . .
O8 O 0.5817(2) 0.8764(2) -0.12779(17) 0.0353(10) Uani 1 1 d . . . . .
O9 O 0.7231(3) 0.6824(2) 0.0261(2) 0.0523(14) Uani 1 1 d . . . . .
O10 O 0.8476(3) 0.7515(3) 0.0752(2) 0.0495(13) Uani 1 1 d . . . . .
O11 O 1.0204(2) 1.1018(2) 0.11919(17) 0.0328(9) Uani 1 1 d . . . . .
O12 O 0.9850(2) 1.1669(2) 0.0596(2) 0.0454(12) Uani 1 1 d D . . . .
O13 O 0.5242(3) 0.3022(2) 0.4225(2) 0.0505(12) Uani 1 1 d . . . . .
O14 O 0.4726(2) 0.3595(2) 0.3669(2) 0.0434(11) Uani 1 1 d . . . . .
O15 O 0.6486(2) 0.5142(2) 0.14199(18) 0.0328(9) Uani 1 1 d . . . . .
O16 O 0.7713(2) 0.5295(2) 0.12542(19) 0.0418(11) Uani 1 1 d D . . . .
O17 O 0.6985(2) 0.7945(2) 0.45358(18) 0.0333(9) Uani 1 1 d . . . . .
O18 O 0.6045(2) 0.7043(2) 0.38749(17) 0.0323(9) Uani 1 1 d . . . . .
O19 O 0.8746(2) 0.6407(2) 0.6404(2) 0.0432(11) Uani 1 1 d . . . . .
O20 O 0.8194(2) 0.5127(2) 0.6184(2) 0.0388(11) Uani 1 1 d . . . . .
O21 O 0.8528(3) 0.3327(3) 0.3754(3) 0.0650(17) Uani 1 1 d . . . . .
O22 O 0.9260(3) 0.3823(3) 0.2972(3) 0.075(2) Uani 1 1 d D . . . .
O23 O 1.0673(2) 0.7494(3) 0.3263(2) 0.0456(11) Uani 1 1 d . . . . .
O24 O 1.0432(2) 0.8171(2) 0.4127(2) 0.0438(11) Uani 1 1 d . . . . .
P1 P 0.48130(8) 0.77873(8) 0.16096(7) 0.0311(3) Uani 1 1 d . . . . .
P2 P 0.80503(9) 0.96716(8) 0.33058(7) 0.0322(3) Uani 1 1 d . . . . .
P3 P 0.65582(8) 1.13198(8) 0.19030(7) 0.0315(3) Uani 1 1 d . . . . .
P4 P 0.63171(8) 0.93435(8) -0.07762(6) 0.0265(3) Uani 1 1 d . . . . .
P5 P 0.77649(9) 0.75314(8) 0.06126(7) 0.0312(3) Uani 1 1 d . . . . .
P6 P 0.95590(8) 1.10684(8) 0.09261(6) 0.0275(3) Uani 1 1 d . . . . .
P7 P 0.54246(8) 0.36678(8) 0.39634(7) 0.0330(3) Uani 1 1 d . . . . .
P8 P 0.71972(8) 0.52627(8) 0.17326(7) 0.0300(3) Uani 1 1 d . . . . .
P9 P 0.67708(8) 0.72210(7) 0.41790(6) 0.0261(3) Uani 1 1 d . . . . .
P10 P 0.83816(8) 0.57678(8) 0.59154(7) 0.0321(3) Uani 1 1 d . . . . .
P11 P 0.87535(10) 0.39097(10) 0.34096(10) 0.0523(5) Uani 1 1 d . . . . .
P12 P 1.01305(8) 0.74692(9) 0.37123(7) 0.0349(4) Uani 1 1 d . . . . .
P13 P 0.24160(16) 0.01739(15) 0.35651(12) 0.0766(7) Uani 1 1 d . . . . .
P14 P 0.80758(16) 0.51471(17) 0.87403(15) 0.0886(9) Uani 1 1 d . . . . .
S1 S 0.56602(8) 0.76954(7) 0.18374(7) 0.0291(3) Uani 1 1 d . . . . .
S2 S 0.48884(8) 0.85033(7) 0.11786(7) 0.0297(3) Uani 1 1 d . . . . .
S3 S 0.74790(8) 0.87518(8) 0.28245(7) 0.0304(3) Uani 1 1 d . . . . .
S4 S 0.83205(8) 1.04785(7) 0.29441(6) 0.0296(3) Uani 1 1 d . . . . .
S5 S 0.74875(8) 1.13959(7) 0.21609(7) 0.0317(3) Uani 1 1 d . . . . .
S6 S 0.58683(8) 1.04937(8) 0.13669(7) 0.0344(3) Uani 1 1 d . . . . .
S7 S 0.57039(7) 0.93138(8) -0.01400(6) 0.0289(3) Uani 1 1 d . . . . .
S8 S 0.72045(8) 0.92724(8) -0.06513(6) 0.0286(3) Uani 1 1 d . . . . .
S9 S 0.72961(8) 0.76129(7) 0.13289(6) 0.0271(3) Uani 1 1 d . . . . .
S10 S 0.80430(8) 0.82361(7) 0.01326(6) 0.0276(3) Uani 1 1 d . . . . .
S11 S 0.91058(7) 1.12751(7) 0.16120(6) 0.0276(3) Uani 1 1 d . . . . .
S12 S 0.90096(7) 1.02677(8) 0.03049(6) 0.0297(3) Uani 1 1 d . . . . .
S13 S 0.58154(8) 0.44866(8) 0.45987(7) 0.0340(3) Uani 1 1 d . . . . .
S14 S 0.59925(8) 0.35749(7) 0.33242(7) 0.0329(3) Uani 1 1 d . . . . .
S15 S 0.69449(9) 0.44513(8) 0.20794(7) 0.0332(3) Uani 1 1 d . . . . .
S16 S 0.76564(8) 0.61802(8) 0.22248(7) 0.0339(3) Uani 1 1 d . . . . .
S17 S 0.74614(7) 0.72570(7) 0.36040(6) 0.0270(3) Uani 1 1 d . . . . .
S18 S 0.65655(8) 0.65797(8) 0.47237(6) 0.0294(3) Uani 1 1 d . . . . .
S19 S 0.74504(8) 0.56662(8) 0.56310(7) 0.0336(3) Uani 1 1 d . . . . .
S20 S 0.91203(8) 0.58593(8) 0.53803(7) 0.0342(3) Uani 1 1 d . . . . .
S21 S 0.93374(9) 0.47946(9) 0.39339(9) 0.0450(4) Uani 1 1 d . . . . .
S22 S 0.78503(10) 0.37258(10) 0.29910(9) 0.0517(5) Uani 1 1 d . . . . .
S23 S 1.00812(8) 0.67452(8) 0.41248(7) 0.0358(3) Uani 1 1 d . . . . .
S24 S 0.92603(8) 0.73991(9) 0.33350(7) 0.0376(4) Uani 1 1 d . . . . .


_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
Ag1 C37 2.260(6) . ?
Ag1 S3 2.5206(16) . ?
Ag1 S1 2.5397(16) . ?
Ag1 Ag2 2.9367(7) . ?
Ag1 Ag3 2.9625(7) . ?
Ag2 C37 2.269(7) . ?
Ag2 S4 2.5159(16) . ?
Ag2 S5 2.5301(16) . ?
Ag2 Ag3 2.9751(7) . ?
Ag3 C37 2.288(6) . ?
Ag3 S6 2.5122(16) . ?
Ag3 S2 2.5193(16) . ?
Ag3 I1 3.2689(7) . ?
Ag4 C45 2.191(6) . ?
Ag4 S1 2.5089(16) . ?
Ag4 S9 2.5498(15) . ?
Ag4 Ag6 2.9043(7) . ?
Ag4 Ag5 3.0216(7) . ?
Ag5 C45 2.411(7) . ?
Ag5 S8 2.5275(15) . ?
Ag5 S10 2.5404(15) . ?
Ag5 Ag6 3.0133(7) . ?
Ag5 I1 3.1506(7) . ?
Ag6 C45 2.274(7) . ?
Ag6 S2 2.5279(16) . ?
Ag6 S7 2.5462(15) . ?
Ag7 C53 2.235(6) . ?
Ag7 S9 2.5344(15) . ?
Ag7 S3 2.5364(16) . ?
Ag7 Ag9 2.8656(7) . ?
Ag7 Ag8 2.9950(7) . ?
Ag8 C53 2.298(6) . ?
Ag8 S12 2.5080(16) . ?
Ag8 S10 2.5263(15) . ?
Ag8 Ag9 3.0190(7) . ?
Ag8 I1 3.2684(7) . ?
Ag9 C53 2.205(6) . ?
Ag9 S4 2.5153(15) . ?
Ag9 S11 2.5531(16) . ?
Ag10 C61 2.216(6) . ?
Ag10 S11 2.5211(15) . ?
Ag10 S5 2.5484(17) . ?
Ag10 Ag11 2.9092(7) . ?
Ag10 Ag12 2.9291(7) . ?
Ag11 C61 2.262(7) . ?
Ag11 S12 2.5311(15) . ?
Ag11 S8 2.5337(16) . ?
Ag11 Ag12 2.9989(7) . ?
Ag12 C61 2.290(7) . ?
Ag12 S7 2.5326(16) . ?
Ag12 S6 2.5336(17) . ?
Ag13 C105 2.327(6) . ?
Ag13 S18 2.5274(16) . ?
Ag13 S13 2.5291(17) . ?
Ag13 Ag15 3.0443(7) . ?
Ag13 Ag14 3.0452(7) . ?
Ag13 Ag19 3.2878(7) . ?
Ag14 C105 2.204(6) . ?
Ag14 S14 2.5162(16) . ?
Ag14 S15 2.5503(17) . ?
Ag14 Ag15 2.8643(7) . ?
Ag15 C105 2.233(6) . ?
Ag15 S16 2.5230(17) . ?
Ag15 S17 2.5275(15) . ?
Ag16 C113 2.234(7) . ?
Ag16 S19 2.5100(17) . ?
Ag16 S13 2.5194(17) . ?
Ag16 Ag18 2.8697(8) . ?
Ag16 Ag17 2.9733(8) . ?
Ag17 C113 2.274(8) . ?
Ag17 S21 2.524(2) . ?
Ag17 S20 2.5325(17) . ?
Ag17 Ag18 2.9907(8) . ?
Ag18 C113 2.234(8) . ?
Ag18 S22 2.525(2) . ?
Ag18 S14 2.5300(16) . ?
Ag18 Ag2B 3.335(2) . ?
Ag19 C121 2.313(7) . ?
Ag19 S19 2.5214(16) . ?
Ag19 S18 2.5448(16) . ?
Ag19 Ag21 2.9670(7) . ?
Ag19 Ag20 3.0444(7) . ?
Ag19 I2 3.2275(7) . ?
Ag20 C121 2.264(6) . ?
Ag20 S23 2.5190(17) . ?
Ag20 S20 2.5277(16) . ?
Ag20 Ag21 2.9025(7) . ?
Ag21 C121 2.171(6) . ?
Ag21 S24 2.5231(17) . ?
Ag21 S17 2.5429(15) . ?
Ag22 C129 2.174(16) . ?
Ag22 S15 2.5827(18) . ?
Ag22 S22 2.604(2) . ?
Ag22 Ag24 2.8908(10) . ?
Ag22 Ag23 2.9635(9) . ?
Ag23 C129 2.253(15) . ?
Ag23 C137 2.52(4) . ?
Ag23 S21 2.530(2) . ?
Ag23 S23 2.5535(17) . ?
Ag23 Ag24 2.8928(8) . ?
Ag23 Ag2B 3.082(2) . ?
Ag24 C129 2.213(17) . ?
Ag24 C137 2.46(5) . ?
Ag24 S24 2.5021(18) . ?
Ag24 S16 2.5366(17) . ?
Ag24 Ag2B 3.132(2) . ?
Ag2B S22 2.275(3) . ?
Ag2B S15 2.506(2) . ?
Ag2B I2 2.977(2) . ?
C1 O1 1.465(8) . ?
C1 C2 1.514(11) . ?
C2 C3 1.510(13) . ?
C4 O2 1.462(8) . ?
C4 C5 1.497(9) . ?
C5 C6 1.480(9) . ?
C7 O3 1.387(10) . ?
C7 C8 1.496(11) . ?
C8 C9 1.490(14) . ?
C10 O4 1.376(12) . ?
C10 C11 1.538(9) . ?
C11 C12 1.459(9) . ?
C13 O5 1.457(9) . ?
C13 C14 1.504(8) . ?
C14 C15 1.496(9) . ?
C16 O6 1.472(9) . ?
C16 C17 1.475(8) . ?
C17 C18 1.530(8) . ?
C19 O7 1.467(7) . ?
C19 C20 1.483(10) . ?
C20 C21 1.480(12) . ?
C22 O8 1.467(8) . ?
C22 C23 1.529(10) . ?
C23 C24 1.527(11) . ?
C25 O9 1.502(10) . ?
C25 C26 1.725(16) . ?
C26 C27 1.436(14) . ?
C28 O10 1.458(9) . ?
C28 C29 1.472(13) . ?
C29 C30 1.541(15) . ?
C31 O11 1.458(8) . ?
C31 C32 1.494(10) . ?
C32 C33 1.503(13) . ?
C34 O12 1.472(15) . ?
C34 C35 1.533(10) . ?
C35 C36 1.530(10) . ?
C34B O12 1.470(14) . ?
C34B C35B 1.52(2) . ?
C35B C36B 1.496(19) . ?
C37 C38 1.099(7) . ?
C38 C39 1.485(10) . ?
C39 C44 1.380(11) . ?
C39 C40 1.393(11) . ?
C40 C41 1.392(13) . ?
C41 C42 1.382(16) . ?
C42 C43 1.350(15) . ?
C43 C44 1.400(12) . ?
C45 C46 1.157(9) . ?
C46 C47 1.442(9) . ?
C47 C52 1.402(9) . ?
C47 C48 1.407(9) . ?
C48 C49 1.378(9) . ?
C49 C50 1.363(10) . ?
C50 C51 1.376(10) . ?
C51 C52 1.369(10) . ?
C53 C54 1.197(9) . ?
C54 C55 1.451(9) . ?
C55 C60 1.385(9) . ?
C55 C56 1.400(9) . ?
C56 C57 1.385(10) . ?
C57 C58 1.375(11) . ?
C58 C59 1.379(10) . ?
C59 C60 1.382(9) . ?
C61 C62 1.115(7) . ?
C62 C63 1.493(10) . ?
C63 C68 1.374(13) . ?
C63 C64 1.390(12) . ?
C64 C65 1.398(15) . ?
C65 C66 1.38(2) . ?
C66 C67 1.34(2) . ?
C67 C68 1.382(14) . ?
C69 O13 1.417(10) . ?
C69 C70 1.520(8) . ?
C70 C71 1.506(8) . ?
C72 O14 1.459(8) . ?
C72 C73 1.498(10) . ?
C73 C74 1.490(12) . ?
C75 O15 1.472(7) . ?
C75 C76 1.498(10) . ?
C76 C77 1.523(12) . ?
C78 O16 1.453(11) . ?
C78 C79 1.536(10) . ?
C79 C80 1.515(9) . ?
C78B O16 1.460(18) . ?
C78B C79B 1.51(2) . ?
C79B C80B 1.50(2) . ?
C81 O17 1.459(8) . ?
C81 C82 1.487(10) . ?
C82 C83 1.539(11) . ?
C84 O18 1.459(7) . ?
C84 C85 1.486(10) . ?
C85 C86 1.453(13) . ?
C87 C88B 1.444(15) . ?
C87 O19 1.468(9) . ?
C87 C88 1.507(9) . ?
C88 C89 1.544(10) . ?
C88B C89B 1.545(10) . ?
C90 O20 1.466(7) . ?
C90 C91 1.493(10) . ?
C91 C92 1.526(10) . ?
C93 C94 1.456(14) . ?
C93 O21 1.482(10) . ?
C94 C95 1.463(14) . ?
C96 O22 1.470(13) . ?
C96 C97 1.552(10) . ?
C97 C98 1.555(10) . ?
C96B O22 1.470(18) . ?
C96B C97B 1.57(2) . ?
C97B C98B 1.56(2) . ?
C99 O23 1.481(9) . ?
C99 C100 1.529(9) . ?
C99 C00B 1.540(9) . ?
C100 C101 1.534(10) . ?
C00B C01B 1.545(10) . ?
C102 O24 1.450(8) . ?
C102 C103 1.514(8) . ?
C103 C104 1.486(9) . ?
C105 C106 1.184(9) . ?
C106 C107 1.461(9) . ?
C107 C108 1.383(11) . ?
C107 C112 1.394(11) . ?
C108 C109 1.375(10) . ?
C109 C110 1.354(15) . ?
C110 C111 1.378(16) . ?
C111 C112 1.412(13) . ?
C113 C114 1.145(7) . ?
C114 C115 1.468(10) . ?
C115 C120 1.383(11) . ?
C115 C116 1.390(12) . ?
C116 C117 1.375(15) . ?
C117 C118 1.371(17) . ?
C118 C119 1.362(15) . ?
C119 C120 1.379(11) . ?
C121 C122 1.211(9) . ?
C122 C123 1.430(9) . ?
C123 C124 1.394(10) . ?
C123 C128 1.396(10) . ?
C124 C125 1.394(10) . ?
C125 C126 1.372(13) . ?
C126 C127 1.369(14) . ?
C127 C128 1.380(10) . ?
C129 C130 1.179(9) . ?
C130 C131 1.494(15) . ?
C131 C136 1.379(16) . ?
C131 C132 1.401(17) . ?
C132 C133 1.364(17) . ?
C133 C134 1.36(2) . ?
C134 C135 1.35(2) . ?
C135 C136 1.402(18) . ?
C137 C138 1.43(6) . ?
C138 C139 1.42(4) . ?
C139 C144 1.44(4) . ?
C139 C140 1.48(4) . ?
C140 C141 1.40(4) . ?
C141 C142 1.29(4) . ?
C142 C143 1.39(6) . ?
C143 C144 1.37(5) . ?
F1 P13 1.507(8) . ?
F2 P13 1.609(9) . ?
F3 P13 1.547(8) . ?
F4 P13 1.572(8) . ?
F5 P13 1.604(9) . ?
F6 P13 1.547(9) . ?
F7 P14 1.442(10) . ?
F8 P14 1.621(11) . ?
F9 P14 1.387(11) . ?
F10 P14 1.443(11) . ?
F11 P14 1.509(8) . ?
F12 P14 1.454(13) . ?
O1 P1 1.569(5) . ?
O2 P1 1.569(5) . ?
O3 P2 1.564(5) . ?
O4 P2 1.562(5) . ?
O5 P3 1.573(5) . ?
O6 P3 1.578(4) . ?
O7 P4 1.577(4) . ?
O8 P4 1.579(4) . ?
O9 P5 1.575(5) . ?
O10 P5 1.578(5) . ?
O11 P6 1.575(4) . ?
O12 P6 1.575(5) . ?
O13 P7 1.577(5) . ?
O14 P7 1.580(5) . ?
O15 P8 1.583(4) . ?
O16 P8 1.583(5) . ?
O17 P9 1.572(4) . ?
O18 P9 1.562(4) . ?
O19 P10 1.569(5) . ?
O20 P10 1.575(4) . ?
O21 P11 1.569(7) . ?
O22 P11 1.563(7) . ?
O23 P12 1.577(5) . ?
O24 P12 1.569(5) . ?
P1 S1 2.002(2) . ?
P1 S2 2.012(2) . ?
P2 S4 2.006(2) . ?
P2 S3 2.013(2) . ?
P3 S6 2.005(2) . ?
P3 S5 2.008(2) . ?
P4 S7 2.005(2) . ?
P4 S8 2.007(2) . ?
P5 S10 2.000(2) . ?
P5 S9 2.010(2) . ?
P6 S11 2.001(2) . ?
P6 S12 2.006(2) . ?
P7 S14 1.999(2) . ?
P7 S13 2.018(2) . ?
P8 S16 1.999(2) . ?
P8 S15 1.999(2) . ?
P9 S17 2.011(2) . ?
P9 S18 2.018(2) . ?
P10 S20 2.004(2) . ?
P10 S19 2.007(2) . ?
P11 S21 2.009(3) . ?
P11 S22 2.010(3) . ?
P12 S24 1.997(2) . ?
P12 S23 2.016(2) . ?

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
C37 Ag1 S3 125.82(15) . . ?
C37 Ag1 S1 122.01(17) . . ?
S3 Ag1 S1 105.10(5) . . ?
C37 Ag1 Ag2 49.71(17) . . ?
S3 Ag1 Ag2 96.91(4) . . ?
S1 Ag1 Ag2 153.46(4) . . ?
C37 Ag1 Ag3 49.78(14) . . ?
S3 Ag1 Ag3 154.59(4) . . ?
S1 Ag1 Ag3 94.43(4) . . ?
Ag2 Ag1 Ag3 60.572(17) . . ?
C37 Ag2 S4 127.45(15) . . ?
C37 Ag2 S5 127.35(15) . . ?
S4 Ag2 S5 102.89(5) . . ?
C37 Ag2 Ag1 49.44(15) . . ?
S4 Ag2 Ag1 94.93(4) . . ?
S5 Ag2 Ag1 149.85(4) . . ?
C37 Ag2 Ag3 49.53(14) . . ?
S4 Ag2 Ag3 150.22(4) . . ?
S5 Ag2 Ag3 94.55(4) . . ?
Ag1 Ag2 Ag3 60.143(17) . . ?
C37 Ag3 S6 124.19(15) . . ?
C37 Ag3 S2 122.35(16) . . ?
S6 Ag3 S2 104.54(5) . . ?
C37 Ag3 Ag1 48.94(16) . . ?
S6 Ag3 Ag1 153.94(4) . . ?
S2 Ag3 Ag1 97.56(4) . . ?
C37 Ag3 Ag2 48.96(17) . . ?
S6 Ag3 Ag2 96.66(4) . . ?
S2 Ag3 Ag2 155.89(4) . . ?
Ag1 Ag3 Ag2 59.286(17) . . ?
C37 Ag3 I1 103.26(18) . . ?
S6 Ag3 I1 98.00(4) . . ?
S2 Ag3 I1 97.87(4) . . ?
Ag1 Ag3 I1 64.974(16) . . ?
Ag2 Ag3 I1 67.476(16) . . ?
C45 Ag4 S1 133.26(17) . . ?
C45 Ag4 S9 127.60(16) . . ?
S1 Ag4 S9 97.32(5) . . ?
C45 Ag4 Ag6 50.68(17) . . ?
S1 Ag4 Ag6 96.83(4) . . ?
S9 Ag4 Ag6 151.22(4) . . ?
C45 Ag4 Ag5 52.18(19) . . ?
S1 Ag4 Ag5 147.27(4) . . ?
S9 Ag4 Ag5 94.60(4) . . ?
Ag6 Ag4 Ag5 61.090(16) . . ?
C45 Ag5 S8 120.40(15) . . ?
C45 Ag5 S10 114.98(15) . . ?
S8 Ag5 S10 110.98(5) . . ?
C45 Ag5 Ag6 48.01(15) . . ?
S8 Ag5 Ag6 96.94(4) . . ?
S10 Ag5 Ag6 151.90(4) . . ?
C45 Ag5 Ag4 45.90(15) . . ?
S8 Ag5 Ag4 154.35(4) . . ?
S10 Ag5 Ag4 94.41(4) . . ?
Ag6 Ag5 Ag4 57.534(16) . . ?
C45 Ag5 I1 103.89(16) . . ?
S8 Ag5 I1 100.96(4) . . ?
S10 Ag5 I1 102.50(4) . . ?
Ag6 Ag5 I1 67.781(16) . . ?
Ag4 Ag5 I1 68.776(16) . . ?
C45 Ag6 S2 130.48(17) . . ?
C45 Ag6 S7 125.10(16) . . ?
S2 Ag6 S7 101.76(5) . . ?
C45 Ag6 Ag4 48.20(16) . . ?
S2 Ag6 Ag4 96.55(4) . . ?
S7 Ag6 Ag4 152.85(4) . . ?
C45 Ag6 Ag5 51.99(18) . . ?
S2 Ag6 Ag5 148.52(4) . . ?
S7 Ag6 Ag5 93.45(4) . . ?
Ag4 Ag6 Ag5 61.376(16) . . ?
C53 Ag7 S9 125.55(15) . . ?
C53 Ag7 S3 130.30(15) . . ?
S9 Ag7 S3 101.54(5) . . ?
C53 Ag7 Ag9 49.35(16) . . ?
S9 Ag7 Ag9 150.59(4) . . ?
S3 Ag7 Ag9 97.05(4) . . ?
C53 Ag7 Ag8 49.55(15) . . ?
S9 Ag7 Ag8 92.61(4) . . ?
S3 Ag7 Ag8 152.93(4) . . ?
Ag9 Ag7 Ag8 61.966(16) . . ?
C53 Ag8 S12 120.54(16) . . ?
C53 Ag8 S10 123.48(16) . . ?
S12 Ag8 S10 107.69(5) . . ?
C53 Ag8 Ag7 47.75(15) . . ?
S12 Ag8 Ag7 151.62(4) . . ?
S10 Ag8 Ag7 98.03(4) . . ?
C53 Ag8 Ag9 46.61(15) . . ?
S12 Ag8 Ag9 95.75(4) . . ?
S10 Ag8 Ag9 153.98(4) . . ?
Ag7 Ag8 Ag9 56.912(16) . . ?
C53 Ag8 I1 102.48(15) . . ?
S12 Ag8 I1 96.13(4) . . ?
S10 Ag8 I1 99.69(4) . . ?
Ag7 Ag8 I1 67.281(16) . . ?
Ag9 Ag8 I1 65.922(16) . . ?
C53 Ag9 S4 130.32(16) . . ?
C53 Ag9 S11 124.22(16) . . ?
S4 Ag9 S11 101.93(5) . . ?
C53 Ag9 Ag7 50.26(16) . . ?
S4 Ag9 Ag7 96.51(4) . . ?
S11 Ag9 Ag7 152.42(4) . . ?
C53 Ag9 Ag8 49.22(15) . . ?
S4 Ag9 Ag8 151.90(4) . . ?
S11 Ag9 Ag8 94.43(4) . . ?
Ag7 Ag9 Ag8 61.122(16) . . ?
C61 Ag10 S11 131.51(17) . . ?
C61 Ag10 S5 127.31(17) . . ?
S11 Ag10 S5 98.12(5) . . ?
C61 Ag10 Ag11 50.18(19) . . ?
S11 Ag10 Ag11 96.82(4) . . ?
S5 Ag10 Ag11 153.73(4) . . ?
C61 Ag10 Ag12 50.57(18) . . ?
S11 Ag10 Ag12 150.92(4) . . ?
S5 Ag10 Ag12 95.93(4) . . ?
Ag11 Ag10 Ag12 61.814(17) . . ?
C61 Ag11 S12 130.79(17) . . ?
C61 Ag11 S8 124.77(16) . . ?
S12 Ag11 S8 102.67(5) . . ?
C61 Ag11 Ag10 48.79(15) . . ?
S12 Ag11 Ag10 96.05(4) . . ?
S8 Ag11 Ag10 150.13(4) . . ?
C61 Ag11 Ag12 49.20(17) . . ?
S12 Ag11 Ag12 148.01(4) . . ?
S8 Ag11 Ag12 93.85(4) . . ?
Ag10 Ag11 Ag12 59.420(17) . . ?
C61 Ag12 S7 125.62(16) . . ?
C61 Ag12 S6 123.96(18) . . ?
S7 Ag12 S6 104.30(5) . . ?
C61 Ag12 Ag10 48.36(15) . . ?
S7 Ag12 Ag10 153.43(4) . . ?
S6 Ag12 Ag10 96.41(4) . . ?
C61 Ag12 Ag11 48.39(18) . . ?
S7 Ag12 Ag11 97.24(4) . . ?
S6 Ag12 Ag11 153.22(4) . . ?
Ag10 Ag12 Ag11 58.766(17) . . ?
C105 Ag13 S18 116.54(15) . . ?
C105 Ag13 S13 119.48(15) . . ?
S18 Ag13 S13 113.60(5) . . ?
C105 Ag13 Ag15 46.82(15) . . ?
S18 Ag13 Ag15 95.05(4) . . ?
S13 Ag13 Ag15 150.16(4) . . ?
C105 Ag13 Ag14 46.08(15) . . ?
S18 Ag13 Ag14 151.14(4) . . ?
S13 Ag13 Ag14 94.83(4) . . ?
Ag15 Ag13 Ag14 56.117(16) . . ?
C105 Ag13 Ag19 140.02(15) . . ?
S18 Ag13 Ag19 49.83(4) . . ?
S13 Ag13 Ag19 98.35(4) . . ?
Ag15 Ag13 Ag19 93.808(19) . . ?
Ag14 Ag13 Ag19 123.87(2) . . ?
C105 Ag14 S14 125.19(16) . . ?
C105 Ag14 S15 129.96(16) . . ?
S14 Ag14 S15 101.59(5) . . ?
C105 Ag14 Ag15 50.25(16) . . ?
S14 Ag14 Ag15 153.75(4) . . ?
S15 Ag14 Ag15 95.18(4) . . ?
C105 Ag14 Ag13 49.51(15) . . ?
S14 Ag14 Ag13 95.10(4) . . ?
S15 Ag14 Ag13 150.93(4) . . ?
Ag15 Ag14 Ag13 61.925(17) . . ?
C105 Ag15 S16 132.08(15) . . ?
C105 Ag15 S17 123.06(16) . . ?
S16 Ag15 S17 100.61(5) . . ?
C105 Ag15 Ag14 49.35(15) . . ?
S16 Ag15 Ag14 98.46(4) . . ?
S17 Ag15 Ag14 154.10(4) . . ?
C105 Ag15 Ag13 49.45(15) . . ?
S16 Ag15 Ag13 153.44(4) . . ?
S17 Ag15 Ag13 94.04(4) . . ?
Ag14 Ag15 Ag13 61.958(17) . . ?
C113 Ag16 S19 125.39(19) . . ?
C113 Ag16 S13 131.5(2) . . ?
S19 Ag16 S13 99.79(5) . . ?
C113 Ag16 Ag18 50.0(2) . . ?
S19 Ag16 Ag18 151.78(5) . . ?
S13 Ag16 Ag18 98.14(4) . . ?
C113 Ag16 Ag17 49.3(2) . . ?
S19 Ag16 Ag17 94.08(4) . . ?
S13 Ag16 Ag17 153.53(5) . . ?
Ag18 Ag16 Ag17 61.54(2) . . ?
C113 Ag17 S21 123.5(2) . . ?
C113 Ag17 S20 124.8(2) . . ?
S21 Ag17 S20 104.94(6) . . ?
C113 Ag17 Ag16 48.15(19) . . ?
S21 Ag17 Ag16 153.13(5) . . ?
S20 Ag17 Ag16 97.47(4) . . ?
C113 Ag17 Ag18 47.86(19) . . ?
S21 Ag17 Ag18 97.27(5) . . ?
S20 Ag17 Ag18 152.96(4) . . ?
Ag16 Ag17 Ag18 57.522(19) . . ?
C113 Ag18 S22 123.8(2) . . ?
C113 Ag18 S14 130.1(2) . . ?
S22 Ag18 S14 102.81(6) . . ?
C113 Ag18 Ag16 50.0(2) . . ?
S22 Ag18 Ag16 152.39(5) . . ?
S14 Ag18 Ag16 96.02(4) . . ?
C113 Ag18 Ag17 49.0(2) . . ?
S22 Ag18 Ag17 94.31(5) . . ?
S14 Ag18 Ag17 151.22(4) . . ?
Ag16 Ag18 Ag17 60.93(2) . . ?
C113 Ag18 Ag2B 136.1(2) . . ?
S22 Ag18 Ag2B 42.97(6) . . ?
S14 Ag18 Ag2B 89.60(5) . . ?
Ag16 Ag18 Ag2B 118.32(4) . . ?
Ag17 Ag18 Ag2B 87.37(4) . . ?
C121 Ag19 S19 119.34(17) . . ?
C121 Ag19 S18 118.43(16) . . ?
S19 Ag19 S18 111.41(5) . . ?
C121 Ag19 Ag21 46.53(16) . . ?
S19 Ag19 Ag21 152.34(4) . . ?
S18 Ag19 Ag21 95.41(4) . . ?
C121 Ag19 Ag20 47.63(16) . . ?
S19 Ag19 Ag20 94.90(4) . . ?
S18 Ag19 Ag20 152.77(4) . . ?
Ag21 Ag19 Ag20 57.724(16) . . ?
C121 Ag19 I2 101.73(16) . . ?
S19 Ag19 I2 97.23(4) . . ?
S18 Ag19 I2 104.16(4) . . ?
Ag21 Ag19 I2 68.637(17) . . ?
Ag20 Ag19 I2 64.174(16) . . ?
C121 Ag19 Ag13 144.51(16) . . ?
S19 Ag19 Ag13 94.36(4) . . ?
S18 Ag19 Ag13 49.36(4) . . ?
Ag21 Ag19 Ag13 98.32(2) . . ?
Ag20 Ag19 Ag13 124.36(2) . . ?
I2 Ag19 Ag13 60.255(16) . . ?
C121 Ag20 S23 130.25(18) . . ?
C121 Ag20 S20 121.28(17) . . ?
S23 Ag20 S20 103.44(6) . . ?
C121 Ag20 Ag21 47.73(16) . . ?
S23 Ag20 Ag21 98.15(4) . . ?
S20 Ag20 Ag21 154.23(4) . . ?
C121 Ag20 Ag19 49.01(17) . . ?
S23 Ag20 Ag19 151.69(4) . . ?
S20 Ag20 Ag19 95.09(4) . . ?
Ag21 Ag20 Ag19 59.800(17) . . ?
C121 Ag21 S24 132.27(18) . . ?
C121 Ag21 S17 129.48(18) . . ?
S24 Ag21 S17 97.26(5) . . ?
C121 Ag21 Ag20 50.54(17) . . ?
S24 Ag21 Ag20 94.67(4) . . ?
S17 Ag21 Ag20 150.40(4) . . ?
C121 Ag21 Ag19 50.67(18) . . ?
S24 Ag21 Ag19 147.68(5) . . ?
S17 Ag21 Ag19 94.48(4) . . ?
Ag20 Ag21 Ag19 62.476(17) . . ?
C129 Ag22 S15 130.7(5) . . ?
C129 Ag22 S22 129.8(5) . . ?
S15 Ag22 S22 97.39(6) . . ?
C129 Ag22 Ag24 49.4(5) . . ?
S15 Ag22 Ag24 99.27(4) . . ?
S22 Ag22 Ag24 147.82(5) . . ?
C129 Ag22 Ag23 49.1(4) . . ?
S15 Ag22 Ag23 153.04(5) . . ?
S22 Ag22 Ag23 95.44(5) . . ?
Ag24 Ag22 Ag23 59.21(2) . . ?
C129 Ag23 S21 128.9(5) . . ?
C137 Ag23 S21 130.2(13) . . ?
C129 Ag23 S23 129.0(5) . . ?
C137 Ag23 S23 124.6(13) . . ?
S21 Ag23 S23 100.73(6) . . ?
C129 Ag23 Ag24 49.0(5) . . ?
C137 Ag23 Ag24 53.5(12) . . ?
S21 Ag23 Ag24 149.23(5) . . ?
S23 Ag23 Ag24 95.08(4) . . ?
C129 Ag23 Ag22 46.9(4) . . ?
S21 Ag23 Ag22 96.59(5) . . ?
S23 Ag23 Ag22 149.70(5) . . ?
Ag24 Ag23 Ag22 59.14(2) . . ?
C137 Ag23 Ag2B 68.5(11) . . ?
S21 Ag23 Ag2B 88.93(6) . . ?
S23 Ag23 Ag2B 142.39(6) . . ?
Ag24 Ag23 Ag2B 63.13(4) . . ?
C129 Ag24 S24 130.8(5) . . ?
C137 Ag24 S24 125.9(12) . . ?
C129 Ag24 S16 122.3(5) . . ?
C137 Ag24 S16 122.1(11) . . ?
S24 Ag24 S16 102.26(6) . . ?
C129 Ag24 Ag22 48.2(5) . . ?
S24 Ag24 Ag22 155.14(5) . . ?
S16 Ag24 Ag22 93.42(4) . . ?
C129 Ag24 Ag23 50.2(4) . . ?
C137 Ag24 Ag23 55.4(10) . . ?
S24 Ag24 Ag23 98.09(4) . . ?
S16 Ag24 Ag23 152.49(4) . . ?
Ag22 Ag24 Ag23 61.65(2) . . ?
C137 Ag24 Ag2B 68.3(12) . . ?
S24 Ag24 Ag2B 144.69(6) . . ?
S16 Ag24 Ag2B 91.61(5) . . ?
Ag23 Ag24 Ag2B 61.39(4) . . ?
S22 Ag2B S15 109.11(10) . . ?
S22 Ag2B I2 110.23(9) . . ?
S15 Ag2B I2 106.26(8) . . ?
S22 Ag2B Ag23 99.67(8) . . ?
S15 Ag2B Ag23 149.57(9) . . ?
I2 Ag2B Ag23 71.49(5) . . ?
S22 Ag2B Ag24 154.90(10) . . ?
S15 Ag2B Ag24 94.92(7) . . ?
I2 Ag2B Ag24 68.04(4) . . ?
Ag23 Ag2B Ag24 55.48(4) . . ?
S22 Ag2B Ag18 49.15(7) . . ?
S15 Ag2B Ag18 103.82(8) . . ?
I2 Ag2B Ag18 65.14(4) . . ?
Ag23 Ag2B Ag18 102.37(6) . . ?
Ag24 Ag2B Ag18 132.71(7) . . ?
O1 C1 C2 107.6(6) . . ?
C3 C2 C1 112.8(9) . . ?
O2 C4 C5 108.8(7) . . ?
C6 C5 C4 111.8(12) . . ?
O3 C7 C8 109.8(7) . . ?
C9 C8 C7 115.0(9) . . ?
O4 C10 C11 103.5(9) . . ?
C12 C11 C10 112.3(11) . . ?
O5 C13 C14 112.1(7) . . ?
C15 C14 C13 107.6(9) . . ?
O6 C16 C17 109.2(7) . . ?
C16 C17 C18 109.5(8) . . ?
O7 C19 C20 109.7(6) . . ?
C21 C20 C19 115.7(7) . . ?
O8 C22 C23 107.5(6) . . ?
C24 C23 C22 110.0(7) . . ?
O9 C25 C26 104.6(7) . . ?
C27 C26 C25 107.3(9) . . ?
O10 C28 C29 110.2(8) . . ?
C28 C29 C30 111.2(8) . . ?
O11 C31 C32 108.1(6) . . ?
C31 C32 C33 114.8(8) . . ?
O12 C34 C35 113.2(16) . . ?
C36 C35 C34 107(3) . . ?
O12 C34B C35B 100.3(16) . . ?
C36B C35B C34B 108(3) . . ?
C38 C37 Ag1 139.0(6) . . ?
C38 C37 Ag2 136.1(5) . . ?
Ag1 C37 Ag2 80.8(2) . . ?
C38 C37 Ag3 115.5(5) . . ?
Ag1 C37 Ag3 81.3(2) . . ?
Ag2 C37 Ag3 81.5(2) . . ?
C37 C38 C39 177.0(7) . . ?
C44 C39 C40 119.5(8) . . ?
C44 C39 C38 118.6(7) . . ?
C40 C39 C38 121.8(7) . . ?
C41 C40 C39 119.3(10) . . ?
C42 C41 C40 119.6(10) . . ?
C43 C42 C41 121.9(9) . . ?
C42 C43 C44 118.8(10) . . ?
C39 C44 C43 120.8(9) . . ?
C46 C45 Ag4 153.1(5) . . ?
C46 C45 Ag6 125.7(5) . . ?
Ag4 C45 Ag6 81.1(2) . . ?
C46 C45 Ag5 99.5(5) . . ?
Ag4 C45 Ag5 81.9(2) . . ?
Ag6 C45 Ag5 80.0(2) . . ?
C45 C46 C47 178.8(8) . . ?
C52 C47 C48 118.8(6) . . ?
C52 C47 C46 120.9(6) . . ?
C48 C47 C46 120.3(6) . . ?
C49 C48 C47 120.1(7) . . ?
C50 C49 C48 120.1(6) . . ?
C49 C50 C51 120.6(7) . . ?
C52 C51 C50 121.0(7) . . ?
C51 C52 C47 119.4(6) . . ?
C54 C53 Ag9 143.8(5) . . ?
C54 C53 Ag7 134.5(5) . . ?
Ag9 C53 Ag7 80.4(2) . . ?
C54 C53 Ag8 106.6(4) . . ?
Ag9 C53 Ag8 84.2(2) . . ?
Ag7 C53 Ag8 82.7(2) . . ?
C53 C54 C55 177.6(7) . . ?
C60 C55 C56 119.8(6) . . ?
C60 C55 C54 120.0(6) . . ?
C56 C55 C54 120.2(6) . . ?
C57 C56 C55 119.8(7) . . ?
C58 C57 C56 119.9(7) . . ?
C57 C58 C59 120.4(7) . . ?
C58 C59 C60 120.5(7) . . ?
C59 C60 C55 119.5(6) . . ?
C62 C61 Ag10 139.2(7) . . ?
C62 C61 Ag11 129.1(6) . . ?
Ag10 C61 Ag11 81.0(2) . . ?
C62 C61 Ag12 124.3(5) . . ?
Ag10 C61 Ag12 81.1(2) . . ?
Ag11 C61 Ag12 82.4(3) . . ?
C61 C62 C63 178.1(8) . . ?
C68 C63 C64 118.2(9) . . ?
C68 C63 C62 121.3(8) . . ?
C64 C63 C62 120.5(8) . . ?
C63 C64 C65 120.3(12) . . ?
C66 C65 C64 118.6(12) . . ?
C67 C66 C65 121.7(13) . . ?
C66 C67 C68 119.6(15) . . ?
C63 C68 C67 121.3(12) . . ?
O13 C69 C70 110.7(7) . . ?
C71 C70 C69 112.2(8) . . ?
O14 C72 C73 107.8(6) . . ?
C74 C73 C72 113.4(7) . . ?
O15 C75 C76 108.7(5) . . ?
C75 C76 C77 112.3(6) . . ?
O16 C78 C79 115.7(12) . . ?
C80 C79 C78 105.5(13) . . ?
O16 C78B C79B 103(2) . . ?
C80B C79B C78B 128(3) . . ?
O17 C81 C82 110.9(6) . . ?
C81 C82 C83 111.2(6) . . ?
O18 C84 C85 109.7(5) . . ?
C86 C85 C84 113.3(8) . . ?
C88B C87 O19 114.7(10) . . ?
O19 C87 C88 111.3(10) . . ?
C87 C88 C89 107(3) . . ?
C87 C88B C89B 106(4) . . ?
O20 C90 C91 108.1(5) . . ?
C90 C91 C92 110.9(6) . . ?
C94 C93 O21 109.0(7) . . ?
C93 C94 C95 117.8(11) . . ?
O22 C96 C97 106.1(14) . . ?
C96 C97 C98 97.6(8) . . ?
O22 C96B C97B 105(3) . . ?
C98B C97B C96B 152(7) . . ?
O23 C99 C100 109.7(15) . . ?
O23 C99 C00B 104.4(15) . . ?
C99 C100 C101 114.8(18) . . ?
C99 C00B C01B 106.5(16) . . ?
O24 C102 C103 109.0(7) . . ?
C104 C103 C102 105.4(10) . . ?
C106 C105 Ag14 146.3(5) . . ?
C106 C105 Ag15 132.0(5) . . ?
Ag14 C105 Ag15 80.4(2) . . ?
C106 C105 Ag13 105.3(5) . . ?
Ag14 C105 Ag13 84.4(2) . . ?
Ag15 C105 Ag13 83.7(2) . . ?
C105 C106 C107 178.4(7) . . ?
C108 C107 C112 120.8(7) . . ?
C108 C107 C106 120.3(7) . . ?
C112 C107 C106 118.9(7) . . ?
C109 C108 C107 120.3(9) . . ?
C110 C109 C108 120.1(10) . . ?
C109 C110 C111 121.0(9) . . ?
C110 C111 C112 120.4(9) . . ?
C107 C112 C111 117.4(10) . . ?
C114 C113 Ag16 129.0(7) . . ?
C114 C113 Ag18 136.8(7) . . ?
Ag16 C113 Ag18 79.9(2) . . ?
C114 C113 Ag17 126.4(6) . . ?
Ag16 C113 Ag17 82.5(3) . . ?
Ag18 C113 Ag17 83.1(3) . . ?
C113 C114 C115 179.1(9) . . ?
C120 C115 C116 118.0(8) . . ?
C120 C115 C114 123.5(7) . . ?
C116 C115 C114 118.5(8) . . ?
C117 C116 C115 120.3(10) . . ?
C118 C117 C116 120.7(11) . . ?
C119 C118 C117 119.7(10) . . ?
C118 C119 C120 120.2(9) . . ?
C119 C120 C115 121.0(8) . . ?
C122 C121 Ag21 157.1(5) . . ?
C122 C121 Ag20 118.0(5) . . ?
Ag21 C121 Ag20 81.7(2) . . ?
C122 C121 Ag19 109.5(5) . . ?
Ag21 C121 Ag19 82.8(2) . . ?
Ag20 C121 Ag19 83.4(2) . . ?
C121 C122 C123 178.5(8) . . ?
C124 C123 C128 119.1(6) . . ?
C124 C123 C122 121.6(6) . . ?
C128 C123 C122 119.3(7) . . ?
C123 C124 C125 119.6(8) . . ?
C126 C125 C124 120.1(9) . . ?
C127 C126 C125 120.7(8) . . ?
C126 C127 C128 120.1(8) . . ?
C127 C128 C123 120.3(8) . . ?
C130 C129 Ag22 129.3(14) . . ?
C130 C129 Ag24 118.2(13) . . ?
Ag22 C129 Ag24 82.4(4) . . ?
C130 C129 Ag23 141.2(12) . . ?
Ag22 C129 Ag23 84.0(4) . . ?
Ag24 C129 Ag23 80.7(5) . . ?
C129 C130 C131 175.1(15) . . ?
C136 C131 C132 118.5(11) . . ?
C136 C131 C130 122.4(11) . . ?
C132 C131 C130 119.1(10) . . ?
C133 C132 C131 120.3(12) . . ?
C134 C133 C132 121.1(14) . . ?
C135 C134 C133 119.9(13) . . ?
C134 C135 C136 120.7(14) . . ?
C131 C136 C135 119.5(13) . . ?
C138 C137 Ag24 123(3) . . ?
C138 C137 Ag23 95(2) . . ?
Ag24 C137 Ag23 71.1(11) . . ?
C139 C138 C137 140(3) . . ?
C138 C139 C144 121(3) . . ?
C138 C139 C140 122(2) . . ?
C144 C139 C140 116(3) . . ?
C141 C140 C139 122(3) . . ?
C142 C141 C140 117(4) . . ?
C141 C142 C143 125(4) . . ?
C144 C143 C142 121(3) . . ?
C143 C144 C139 118(3) . . ?
Ag5 I1 Ag8 64.518(14) . . ?
Ag5 I1 Ag3 122.247(17) . . ?
Ag8 I1 Ag3 170.411(18) . . ?
Ag2B I2 Ag19 179.87(5) . . ?
C1 O1 P1 121.3(5) . . ?
C4 O2 P1 122.3(5) . . ?
C7 O3 P2 130.0(6) . . ?
C10 O4 P2 125.7(5) . . ?
C13 O5 P3 119.9(4) . . ?
C16 O6 P3 118.6(4) . . ?
C19 O7 P4 121.9(4) . . ?
C22 O8 P4 119.9(4) . . ?
C25 O9 P5 125.1(5) . . ?
C28 O10 P5 121.3(5) . . ?
C31 O11 P6 121.6(4) . . ?
C34B O12 P6 122.3(11) . . ?
C34 O12 P6 117.9(11) . . ?
C69 O13 P7 123.3(5) . . ?
C72 O14 P7 125.4(4) . . ?
C75 O15 P8 119.9(4) . . ?
C78 O16 P8 125.3(8) . . ?
C78B O16 P8 112.2(14) . . ?
C81 O17 P9 122.7(4) . . ?
C84 O18 P9 124.4(4) . . ?
C87 O19 P10 123.6(5) . . ?
C90 O20 P10 120.9(4) . . ?
C93 O21 P11 121.6(6) . . ?
C96B O22 P11 124(3) . . ?
C96 O22 P11 118.6(11) . . ?
C99 O23 P12 119.8(5) . . ?
C102 O24 P12 123.2(5) . . ?
O2 P1 O1 108.9(3) . . ?
O2 P1 S1 110.83(19) . . ?
O1 P1 S1 102.67(19) . . ?
O2 P1 S2 102.4(2) . . ?
O1 P1 S2 111.01(18) . . ?
S1 P1 S2 120.88(10) . . ?
O4 P2 O3 99.7(3) . . ?
O4 P2 S4 109.3(2) . . ?
O3 P2 S4 106.8(2) . . ?
O4 P2 S3 109.0(2) . . ?
O3 P2 S3 111.4(2) . . ?
S4 P2 S3 118.95(10) . . ?
O5 P3 O6 108.0(3) . . ?
O5 P3 S6 103.9(2) . . ?
O6 P3 S6 110.0(2) . . ?
O5 P3 S5 110.4(2) . . ?
O6 P3 S5 103.9(2) . . ?
S6 P3 S5 120.29(10) . . ?
O7 P4 O8 107.4(2) . . ?
O7 P4 S7 110.42(18) . . ?
O8 P4 S7 104.22(18) . . ?
O7 P4 S8 103.04(17) . . ?
O8 P4 S8 110.37(19) . . ?
S7 P4 S8 120.83(9) . . ?
O9 P5 O10 108.8(3) . . ?
O9 P5 S10 111.3(2) . . ?
O10 P5 S10 102.5(2) . . ?
O9 P5 S9 102.6(2) . . ?
O10 P5 S9 111.1(2) . . ?
S10 P5 S9 120.44(9) . . ?
O11 P6 O12 107.6(3) . . ?
O11 P6 S11 103.54(17) . . ?
O12 P6 S11 111.0(2) . . ?
O11 P6 S12 110.72(19) . . ?
O12 P6 S12 103.31(19) . . ?
S11 P6 S12 120.31(9) . . ?
O13 P7 O14 107.8(3) . . ?
O13 P7 S14 103.4(2) . . ?
O14 P7 S14 105.8(2) . . ?
O13 P7 S13 109.3(2) . . ?
O14 P7 S13 109.1(2) . . ?
S14 P7 S13 120.74(10) . . ?
O15 P8 O16 107.0(3) . . ?
O15 P8 S16 109.94(18) . . ?
O16 P8 S16 103.82(19) . . ?
O15 P8 S15 104.35(18) . . ?
O16 P8 S15 111.0(2) . . ?
S16 P8 S15 120.20(10) . . ?
O18 P9 O17 101.8(2) . . ?
O18 P9 S17 111.00(18) . . ?
O17 P9 S17 109.88(18) . . ?
O18 P9 S18 105.18(17) . . ?
O17 P9 S18 108.79(18) . . ?
S17 P9 S18 118.77(9) . . ?
O19 P10 O20 108.4(3) . . ?
O19 P10 S20 104.1(2) . . ?
O20 P10 S20 109.4(2) . . ?
O19 P10 S19 110.1(2) . . ?
O20 P10 S19 103.85(18) . . ?
S20 P10 S19 120.67(10) . . ?
O22 P11 O21 107.7(4) . . ?
O22 P11 S21 104.6(2) . . ?
O21 P11 S21 109.8(3) . . ?
O22 P11 S22 110.0(3) . . ?
O21 P11 S22 103.1(2) . . ?
S21 P11 S22 121.21(11) . . ?
O24 P12 O23 108.2(3) . . ?
O24 P12 S24 102.8(2) . . ?
O23 P12 S24 111.0(2) . . ?
O24 P12 S23 111.4(2) . . ?
O23 P12 S23 103.3(2) . . ?
S24 P12 S23 119.85(10) . . ?
F1 P13 F3 177.3(7) . . ?
F1 P13 F6 88.2(6) . . ?
F3 P13 F6 89.5(6) . . ?
F1 P13 F4 91.5(5) . . ?
F3 P13 F4 90.0(5) . . ?
F6 P13 F4 93.5(7) . . ?
F1 P13 F5 90.6(5) . . ?
F3 P13 F5 91.6(6) . . ?
F6 P13 F5 177.7(7) . . ?
F4 P13 F5 88.4(6) . . ?
F1 P13 F2 88.2(5) . . ?
F3 P13 F2 90.4(5) . . ?
F6 P13 F2 88.3(6) . . ?
F4 P13 F2 178.1(6) . . ?
F5 P13 F2 89.8(6) . . ?
F9 P14 F7 86.9(11) . . ?
F9 P14 F10 82.1(12) . . ?
F7 P14 F10 168.9(13) . . ?
F9 P14 F12 171.2(12) . . ?
F7 P14 F12 89.5(12) . . ?
F10 P14 F12 101.2(13) . . ?
F9 P14 F11 99.2(12) . . ?
F7 P14 F11 91.5(6) . . ?
F10 P14 F11 91.7(6) . . ?
F12 P14 F11 88.9(7) . . ?
F9 P14 F8 94.8(12) . . ?
F7 P14 F8 88.8(7) . . ?
F10 P14 F8 90.6(7) . . ?
F12 P14 F8 77.1(7) . . ?
F11 P14 F8 166.0(7) . . ?
P1 S1 Ag4 103.30(8) . . ?
P1 S1 Ag1 102.92(8) . . ?
Ag4 S1 Ag1 99.86(5) . . ?
P1 S2 Ag3 101.73(8) . . ?
P1 S2 Ag6 103.40(8) . . ?
Ag3 S2 Ag6 96.16(5) . . ?
P2 S3 Ag1 102.55(8) . . ?
P2 S3 Ag7 104.32(8) . . ?
Ag1 S3 Ag7 93.94(5) . . ?
P2 S4 Ag9 105.48(8) . . ?
P2 S4 Ag2 102.64(8) . . ?
Ag9 S4 Ag2 98.24(5) . . ?
P3 S5 Ag2 103.08(8) . . ?
P3 S5 Ag10 102.32(8) . . ?
Ag2 S5 Ag10 102.53(6) . . ?
P3 S6 Ag3 104.18(8) . . ?
P3 S6 Ag12 103.72(8) . . ?
Ag3 S6 Ag12 93.47(5) . . ?
P4 S7 Ag12 98.36(7) . . ?
P4 S7 Ag6 108.16(8) . . ?
Ag12 S7 Ag6 98.41(5) . . ?
P4 S8 Ag5 107.97(8) . . ?
P4 S8 Ag11 100.22(7) . . ?
Ag5 S8 Ag11 93.29(5) . . ?
P5 S9 Ag7 105.58(8) . . ?
P5 S9 Ag4 100.76(7) . . ?
Ag7 S9 Ag4 104.70(5) . . ?
P5 S10 Ag8 104.11(7) . . ?
P5 S10 Ag5 106.15(8) . . ?
Ag8 S10 Ag5 85.14(5) . . ?
P6 S11 Ag10 104.98(7) . . ?
P6 S11 Ag9 99.57(7) . . ?
Ag10 S11 Ag9 102.88(5) . . ?
P6 S12 Ag8 101.78(7) . . ?
P6 S12 Ag11 104.91(8) . . ?
Ag8 S12 Ag11 99.25(5) . . ?
P7 S13 Ag16 103.06(8) . . ?
P7 S13 Ag13 104.17(8) . . ?
Ag16 S13 Ag13 92.89(6) . . ?
P7 S14 Ag14 102.45(8) . . ?
P7 S14 Ag18 104.49(8) . . ?
Ag14 S14 Ag18 98.45(5) . . ?
P8 S15 Ag2B 107.47(9) . . ?
P8 S15 Ag14 104.48(8) . . ?
Ag2B S15 Ag14 86.27(7) . . ?
P8 S15 Ag22 97.30(8) . . ?
Ag14 S15 Ag22 101.73(6) . . ?
P8 S16 Ag15 102.75(8) . . ?
P8 S16 Ag24 104.92(8) . . ?
Ag15 S16 Ag24 98.23(6) . . ?
P9 S17 Ag15 101.76(7) . . ?
P9 S17 Ag21 105.98(7) . . ?
Ag15 S17 Ag21 101.43(5) . . ?
P9 S18 Ag13 104.23(7) . . ?
P9 S18 Ag19 109.23(8) . . ?
Ag13 S18 Ag19 80.81(5) . . ?
P10 S19 Ag16 102.31(8) . . ?
P10 S19 Ag19 107.60(8) . . ?
Ag16 S19 Ag19 96.16(6) . . ?
P10 S20 Ag20 106.74(8) . . ?
P10 S20 Ag17 100.37(8) . . ?
Ag20 S20 Ag17 94.09(6) . . ?
P11 S21 Ag17 99.77(10) . . ?
P11 S21 Ag23 105.15(11) . . ?
Ag17 S21 Ag23 100.16(6) . . ?
P11 S22 Ag2B 108.63(11) . . ?
P11 S22 Ag18 101.02(11) . . ?
Ag2B S22 Ag18 87.89(8) . . ?
P11 S22 Ag22 103.51(10) . . ?
Ag18 S22 Ag22 103.50(7) . . ?
P12 S23 Ag20 101.04(8) . . ?
P12 S23 Ag23 102.74(8) . . ?
Ag20 S23 Ag23 100.59(6) . . ?
P12 S24 Ag24 102.72(9) . . ?
P12 S24 Ag21 102.05(8) . . ?
Ag24 S24 Ag21 103.66(6) . . ?

_refine_diff_density_max         2.389
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.140

# start Validation Reply Form
_vrf_PLAT220_2c                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio   
RESPONSE: Some elements of disorder were modelled best large ADPs on 
single sites as multiple sites were not resolved.

;
# end Validation Reply Form






#===END
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2169263'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H110 Cu12 F6 I O13 P7 S12'
_chemical_formula_weight         2776.47

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7070(19)
_cell_length_b                   17.367(2)
_cell_length_c                   19.993(2)
_cell_angle_alpha                66.877(2)
_cell_angle_beta                 83.253(2)
_cell_angle_gamma                71.002(2)
_cell_volume                     5044.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.98

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.202
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32764
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             17534
_reflns_number_gt                13662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+26.6878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17534
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.0096(5) 0.0429(5) 0.6151(4) 0.0473(18) Uani 1 1 d D U . . .
H1A H 1.066873 -0.000432 0.626073 0.057 Uiso 1 1 calc R U . . .
H1B H 0.975442 0.021742 0.592978 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9687(7) 0.0513(8) 0.6846(5) 0.095(4) Uani 1 1 d D U . . .
H2A H 0.968063 -0.007653 0.719568 0.114 Uiso 1 1 calc R U . . .
H2B H 1.003784 0.072079 0.706129 0.114 Uiso 1 1 calc R U . . .
C3 C 0.8796(9) 0.1131(9) 0.6744(8) 0.137(6) Uani 1 1 d D U . . .
H3A H 0.877745 0.168644 0.633904 0.205 Uiso 1 1 calc R U . . .
H3B H 0.861440 0.124378 0.719020 0.205 Uiso 1 1 calc R U . . .
H3C H 0.841671 0.086503 0.663747 0.205 Uiso 1 1 calc R U . . .
C4 C 1.1698(5) 0.0695(6) 0.4749(5) 0.056(2) Uani 1 1 d . . . . .
H4A H 1.179016 0.043137 0.528225 0.067 Uiso 1 1 calc R U . . .
H4B H 1.182124 0.126291 0.455835 0.067 Uiso 1 1 calc R U . . .
C5 C 1.2275(5) 0.0095(5) 0.4411(5) 0.053(2) Uani 1 1 d . . . . .
H5A H 1.217085 0.035193 0.387869 0.064 Uiso 1 1 calc R U . . .
H5B H 1.215878 -0.047765 0.460974 0.064 Uiso 1 1 calc R U . . .
C6 C 1.3198(6) -0.0047(7) 0.4564(7) 0.079(3) Uani 1 1 d . . . . .
H6A H 1.331550 0.051809 0.435501 0.119 Uiso 1 1 calc R U . . .
H6B H 1.357135 -0.044932 0.434565 0.119 Uiso 1 1 calc R U . . .
H6C H 1.329906 -0.030075 0.509109 0.119 Uiso 1 1 calc R U . . .
C7 C 0.8732(16) 0.579(2) 0.5293(13) 0.099(7) Uani 0.5 1 d D U P A 1
H7A H 0.873782 0.640191 0.511584 0.119 Uiso 0.5 1 calc R U P A 1
H7B H 0.929770 0.541134 0.521871 0.119 Uiso 0.5 1 calc R U P A 1
C8 C 0.8455(16) 0.5424(16) 0.6200(12) 0.067(6) Uani 0.5 1 d D . P A 1
H8A H 0.815536 0.497820 0.633446 0.080 Uiso 0.5 1 calc R U P A 1
H8B H 0.893437 0.522107 0.653905 0.080 Uiso 0.5 1 calc R U P A 1
C9 C 0.7870(16) 0.6342(17) 0.6097(16) 0.084(7) Uani 0.5 1 d D . P A 1
H9A H 0.820064 0.675589 0.594182 0.127 Uiso 0.5 1 calc R U P A 1
H9B H 0.759100 0.633865 0.655690 0.127 Uiso 0.5 1 calc R U P A 1
H9C H 0.744093 0.652428 0.572442 0.127 Uiso 0.5 1 calc R U P A 1
C7B C 0.8742(15) 0.543(2) 0.5457(14) 0.099(7) Uani 0.5 1 d D . P A 2
H7B1 H 0.924644 0.561962 0.524645 0.119 Uiso 0.5 1 calc R U P A 2
H7B2 H 0.891298 0.478482 0.570192 0.119 Uiso 0.5 1 calc R U P A 2
C8B C 0.8218(16) 0.594(2) 0.6044(14) 0.067(6) Uani 0.5 1 d D . P A 2
H8B1 H 0.816229 0.540388 0.644452 0.080 Uiso 0.5 1 calc R U P A 2
H8B2 H 0.872322 0.602433 0.618862 0.080 Uiso 0.5 1 calc R U P A 2
C9B C 0.7570(15) 0.659(2) 0.6334(15) 0.084(7) Uani 0.5 1 d D . P A 2
H9B1 H 0.764386 0.717047 0.609451 0.127 Uiso 0.5 1 calc R U P A 2
H9B2 H 0.765168 0.638318 0.685989 0.127 Uiso 0.5 1 calc R U P A 2
H9B3 H 0.699771 0.661724 0.623327 0.127 Uiso 0.5 1 calc R U P A 2
C10 C 0.7778(11) 0.7586(9) 0.3780(13) 0.080(4) Uani 0.5 1 d D . P B 1
H10A H 0.762337 0.749869 0.429210 0.096 Uiso 0.5 1 calc R U P B 1
H10B H 0.726052 0.781007 0.347910 0.096 Uiso 0.5 1 calc R U P B 1
C11 C 0.8360(18) 0.8175(15) 0.347(2) 0.125(10) Uani 0.5 1 d D . P B 1
H11A H 0.885337 0.795027 0.380317 0.150 Uiso 0.5 1 calc R U P B 1
H11B H 0.856857 0.817739 0.298992 0.150 Uiso 0.5 1 calc R U P B 1
C12 C 0.7841(18) 0.9101(17) 0.342(2) 0.113(8) Uani 0.5 1 d D . P B 1
H12A H 0.755214 0.942413 0.294322 0.170 Uiso 0.5 1 calc R U P B 1
H12B H 0.821763 0.940652 0.346722 0.170 Uiso 0.5 1 calc R U P B 1
H12C H 0.742073 0.906782 0.380484 0.170 Uiso 0.5 1 calc R U P B 1
C10B C 0.9100(13) 0.7088(12) 0.3745(13) 0.080(4) Uani 0.5 1 d D . P B 2
H10C H 0.961485 0.673224 0.357863 0.096 Uiso 0.5 1 calc R U P B 2
H10D H 0.919719 0.699450 0.425393 0.096 Uiso 0.5 1 calc R U P B 2
C11B C 0.893(2) 0.8070(14) 0.3260(17) 0.125(10) Uani 0.5 1 d D . P B 2
H11C H 0.942447 0.826578 0.326574 0.150 Uiso 0.5 1 calc R U P B 2
H11D H 0.880938 0.818233 0.275140 0.150 Uiso 0.5 1 calc R U P B 2
C12B C 0.8175(17) 0.853(2) 0.359(2) 0.113(8) Uani 0.5 1 d D . P B 2
H12D H 0.818258 0.820094 0.411942 0.170 Uiso 0.5 1 calc R U P B 2
H12E H 0.765695 0.857109 0.337999 0.170 Uiso 0.5 1 calc R U P B 2
H12F H 0.819000 0.912497 0.349856 0.170 Uiso 0.5 1 calc R U P B 2
C13 C 0.484(3) 0.251(2) 0.454(2) 0.136(8) Uani 0.5 1 d D U P C 1
H13A H 0.538190 0.209167 0.448574 0.163 Uiso 0.5 1 calc R U P C 1
H13B H 0.449245 0.276498 0.409449 0.163 Uiso 0.5 1 calc R U P C 1
C14 C 0.437(3) 0.208(3) 0.5207(18) 0.162(11) Uani 0.5 1 d D U P C 1
H14A H 0.382305 0.249009 0.527606 0.194 Uiso 0.5 1 calc R U P C 1
H14B H 0.471369 0.179346 0.565768 0.194 Uiso 0.5 1 calc R U P C 1
C15 C 0.423(3) 0.140(2) 0.494(2) 0.154(11) Uani 0.5 1 d D U P C 1
H15A H 0.458618 0.138362 0.451655 0.231 Uiso 0.5 1 calc R U P C 1
H15B H 0.363756 0.156205 0.481215 0.231 Uiso 0.5 1 calc R U P C 1
H15C H 0.439700 0.081124 0.533291 0.231 Uiso 0.5 1 calc R U P C 1
C13B C 0.476(3) 0.240(2) 0.479(2) 0.136(8) Uani 0.5 1 d D . P C 2
H13C H 0.524421 0.200478 0.463070 0.163 Uiso 0.5 1 calc R U P C 2
H13D H 0.426575 0.257731 0.447024 0.163 Uiso 0.5 1 calc R U P C 2
C14B C 0.456(3) 0.195(3) 0.555(2) 0.162(11) Uani 0.5 1 d D . P C 2
H14C H 0.411852 0.235606 0.573899 0.194 Uiso 0.5 1 calc R U P C 2
H14D H 0.506817 0.168123 0.586883 0.194 Uiso 0.5 1 calc R U P C 2
C15B C 0.422(3) 0.122(3) 0.550(2) 0.154(11) Uani 0.5 1 d D . P C 2
H15D H 0.406012 0.086816 0.599048 0.231 Uiso 0.5 1 calc R U P C 2
H15E H 0.371793 0.150083 0.518182 0.231 Uiso 0.5 1 calc R U P C 2
H15F H 0.465947 0.083177 0.531055 0.231 Uiso 0.5 1 calc R U P C 2
C16 C 0.557(2) 0.3090(19) 0.6236(12) 0.109(7) Uani 0.5 1 d D . P D 1
H16A H 0.502893 0.295260 0.626800 0.131 Uiso 0.5 1 calc R U P D 1
H16B H 0.542431 0.370483 0.620027 0.131 Uiso 0.5 1 calc R U P D 1
C17 C 0.610(3) 0.247(3) 0.6932(17) 0.142(9) Uani 0.5 1 d D . P D 1
H17A H 0.666572 0.212686 0.682888 0.170 Uiso 0.5 1 calc R U P D 1
H17B H 0.614734 0.277912 0.724060 0.170 Uiso 0.5 1 calc R U P D 1
C18 C 0.549(4) 0.191(3) 0.725(3) 0.176(15) Uani 0.5 1 d D . P D 1
H18A H 0.571856 0.144676 0.771721 0.264 Uiso 0.5 1 calc R U P D 1
H18B H 0.493508 0.228419 0.731726 0.264 Uiso 0.5 1 calc R U P D 1
H18C H 0.544595 0.164139 0.691151 0.264 Uiso 0.5 1 calc R U P D 1
C16B C 0.6373(19) 0.2488(18) 0.6244(12) 0.109(7) Uani 0.5 1 d D . P D 2
H16C H 0.689361 0.265011 0.622329 0.131 Uiso 0.5 1 calc R U P D 2
H16D H 0.654838 0.190186 0.621189 0.131 Uiso 0.5 1 calc R U P D 2
C17B C 0.598(4) 0.240(3) 0.6998(18) 0.142(9) Uani 0.5 1 d D . P D 2
H17C H 0.634227 0.239485 0.735319 0.170 Uiso 0.5 1 calc R U P D 2
H17D H 0.539356 0.279454 0.698626 0.170 Uiso 0.5 1 calc R U P D 2
C18B C 0.603(4) 0.148(3) 0.704(3) 0.176(15) Uani 0.5 1 d D . P D 2
H18D H 0.595530 0.150737 0.654982 0.264 Uiso 0.5 1 calc R U P D 2
H18E H 0.557680 0.128603 0.735298 0.264 Uiso 0.5 1 calc R U P D 2
H18F H 0.657863 0.106482 0.723961 0.264 Uiso 0.5 1 calc R U P D 2
C19 C 1.0978(7) 0.5632(7) 0.0967(6) 0.075(3) Uani 1 1 d . . . . .
H19A H 1.105063 0.560101 0.146196 0.091 Uiso 1 1 calc R U . . .
H19B H 1.147996 0.520381 0.085902 0.091 Uiso 1 1 calc R U . . .
C20 C 1.0912(7) 0.6514(7) 0.0441(5) 0.075(3) Uani 1 1 d . . . . .
H20A H 1.040393 0.694212 0.054116 0.090 Uiso 1 1 calc R U . . .
H20B H 1.085602 0.654244 -0.005594 0.090 Uiso 1 1 calc R U . . .
C21 C 1.1705(8) 0.6741(9) 0.0497(6) 0.091(4) Uani 1 1 d . . . . .
H21A H 1.171347 0.679635 0.096530 0.136 Uiso 1 1 calc R U . . .
H21B H 1.170118 0.729887 0.010087 0.136 Uiso 1 1 calc R U . . .
H21C H 1.220945 0.627386 0.046066 0.136 Uiso 1 1 calc R U . . .
C22 C 1.0883(6) 0.3446(6) 0.0753(4) 0.054(2) Uani 1 1 d . . . . .
H22A H 1.057801 0.300145 0.091916 0.065 Uiso 1 1 calc R U . . .
H22B H 1.057687 0.394461 0.032350 0.065 Uiso 1 1 calc R U . . .
C23 C 1.1741(6) 0.3060(7) 0.0551(5) 0.064(2) Uani 1 1 d . . . . .
H23A H 1.207945 0.263584 0.099346 0.077 Uiso 1 1 calc R U . . .
H23B H 1.201153 0.352766 0.029959 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1724(8) 0.2600(8) 0.0059(6) 0.081(3) Uani 1 1 d . . . . .
H24A H 1.153333 0.208512 0.033115 0.121 Uiso 1 1 calc R U . . .
H24B H 1.229346 0.241173 -0.012698 0.121 Uiso 1 1 calc R U . . .
H24C H 1.133354 0.300317 -0.034936 0.121 Uiso 1 1 calc R U . . .
C25 C 0.4277(6) 0.6828(7) 0.1206(6) 0.076(3) Uani 1 1 d . . . . .
H25A H 0.432439 0.743030 0.102480 0.091 Uiso 1 1 calc R U . . .
H25B H 0.409549 0.667068 0.171881 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3633(7) 0.6793(8) 0.0749(6) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.305906 0.713116 0.084487 0.094 Uiso 1 1 calc R U . . .
H26B H 0.364492 0.617506 0.089238 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3814(8) 0.7170(10) -0.0065(7) 0.103(4) Uani 1 1 d . . . . .
H27A H 0.374726 0.779794 -0.021888 0.155 Uiso 1 1 calc R U . . .
H27B H 0.341616 0.709388 -0.033900 0.155 Uiso 1 1 calc R U . . .
H27C H 0.439458 0.686096 -0.015743 0.155 Uiso 1 1 calc R U . . .
C28 C 0.587(3) 0.760(2) 0.0234(8) 0.068(5) Uani 0.5 1 d D U P E 1
H28A H 0.539388 0.747739 0.008723 0.082 Uiso 0.5 1 calc R U P E 1
H28B H 0.639066 0.735827 -0.000187 0.082 Uiso 0.5 1 calc R U P E 1
C29 C 0.5687(18) 0.8582(19) 0.001(2) 0.080(6) Uani 0.5 1 d D U P E 1
H29A H 0.511633 0.883370 0.017466 0.097 Uiso 0.5 1 calc R U P E 1
H29B H 0.610390 0.869284 0.024330 0.097 Uiso 0.5 1 calc R U P E 1
C30 C 0.573(2) 0.901(2) -0.0764(16) 0.141(9) Uani 0.5 1 d D U P E 1
H30A H 0.606922 0.857996 -0.097025 0.211 Uiso 0.5 1 calc R U P E 1
H30B H 0.598506 0.947806 -0.087883 0.211 Uiso 0.5 1 calc R U P E 1
H30C H 0.515363 0.926251 -0.097330 0.211 Uiso 0.5 1 calc R U P E 1
C28B C 0.606(3) 0.760(2) 0.0233(8) 0.068(5) Uani 0.5 1 d D . P E 2
H28C H 0.559000 0.757165 -0.000866 0.082 Uiso 0.5 1 calc R U P E 2
H28D H 0.659980 0.727616 0.007771 0.082 Uiso 0.5 1 calc R U P E 2
C29B C 0.6018(16) 0.8552(19) 0.002(2) 0.080(6) Uani 0.5 1 d D . P E 2
H29C H 0.650969 0.857789 0.022987 0.097 Uiso 0.5 1 calc R U P E 2
H29D H 0.604942 0.882812 -0.051978 0.097 Uiso 0.5 1 calc R U P E 2
C30B C 0.526(2) 0.902(2) 0.0258(19) 0.141(9) Uani 0.5 1 d D . P E 2
H30D H 0.492121 0.862851 0.051372 0.211 Uiso 0.5 1 calc R U P E 2
H30E H 0.493803 0.951033 -0.016053 0.211 Uiso 0.5 1 calc R U P E 2
H30F H 0.539614 0.925577 0.058993 0.211 Uiso 0.5 1 calc R U P E 2
C31 C 0.651(3) 0.1125(18) 0.232(4) 0.078(8) Uani 0.5 1 d D . P F 1
H31A H 0.678041 0.077223 0.280391 0.094 Uiso 0.5 1 calc R U P F 1
H31B H 0.667239 0.077107 0.200972 0.094 Uiso 0.5 1 calc R U P F 1
C32 C 0.555(3) 0.149(3) 0.236(4) 0.082(10) Uani 0.5 1 d D . P F 1
H32A H 0.526417 0.111054 0.229979 0.099 Uiso 0.5 1 calc R U P F 1
H32B H 0.533766 0.209300 0.199184 0.099 Uiso 0.5 1 calc R U P F 1
C33 C 0.5408(18) 0.1505(19) 0.3204(16) 0.111(7) Uani 0.5 1 d D . P F 1
H33A H 0.566607 0.091227 0.356044 0.166 Uiso 0.5 1 calc R U P F 1
H33B H 0.479988 0.169722 0.329650 0.166 Uiso 0.5 1 calc R U P F 1
H33C H 0.567197 0.191178 0.324582 0.166 Uiso 0.5 1 calc R U P F 1
C31B C 0.631(3) 0.1249(19) 0.221(4) 0.078(8) Uani 0.5 1 d D . P F 2
H31C H 0.671940 0.072105 0.255282 0.094 Uiso 0.5 1 calc R U P F 2
H31D H 0.627318 0.111788 0.177826 0.094 Uiso 0.5 1 calc R U P F 2
C32B C 0.545(3) 0.135(3) 0.257(4) 0.082(10) Uani 0.5 1 d D . P F 2
H32C H 0.531908 0.173996 0.284569 0.099 Uiso 0.5 1 calc R U P F 2
H32D H 0.534206 0.078250 0.286737 0.099 Uiso 0.5 1 calc R U P F 2
C33B C 0.5014(18) 0.1836(18) 0.1727(15) 0.111(7) Uani 0.5 1 d D . P F 2
H33D H 0.489979 0.247362 0.155755 0.166 Uiso 0.5 1 calc R U P F 2
H33E H 0.448256 0.170582 0.173935 0.166 Uiso 0.5 1 calc R U P F 2
H33F H 0.540653 0.161142 0.139367 0.166 Uiso 0.5 1 calc R U P F 2
C34 C 0.8363(6) 0.1093(6) 0.1296(5) 0.062(2) Uani 1 1 d . . . . .
H34A H 0.815187 0.168912 0.091648 0.074 Uiso 1 1 calc R U . . .
H34B H 0.802656 0.073139 0.126655 0.074 Uiso 1 1 calc R U . . .
C35 C 0.9280(7) 0.0686(7) 0.1176(6) 0.070(3) Uani 1 1 d . . . . .
H35A H 0.933756 0.058693 0.071537 0.084 Uiso 1 1 calc R U . . .
H35B H 0.949102 0.010589 0.157595 0.084 Uiso 1 1 calc R U . . .
C36 C 0.9818(7) 0.1244(8) 0.1143(7) 0.085(3) Uani 1 1 d . . . . .
H36A H 0.962121 0.181484 0.074123 0.128 Uiso 1 1 calc R U . . .
H36B H 1.040919 0.094865 0.106487 0.128 Uiso 1 1 calc R U . . .
H36C H 0.977441 0.133390 0.160214 0.128 Uiso 1 1 calc R U . . .
C37 C 0.8049(5) 0.3467(5) 0.5177(5) 0.0485(19) Uani 1 1 d . . . . .
C38 C 0.7669(5) 0.3774(6) 0.5590(4) 0.0488(19) Uani 1 1 d . . . . .
C39 C 0.7323(6) 0.4042(6) 0.6191(5) 0.059(2) Uani 1 1 d . . . . .
C40 C 0.7731(9) 0.3560(9) 0.6856(6) 0.107(4) Uani 1 1 d . U . . .
H40 H 0.822745 0.307381 0.691440 0.129 Uiso 1 1 calc R U . . .
C41 C 0.7389(10) 0.3809(10) 0.7452(8) 0.123(5) Uani 1 1 d . U . . .
H41 H 0.764883 0.347016 0.791798 0.148 Uiso 1 1 calc R U . . .
C42 C 0.6697(9) 0.4523(9) 0.7370(7) 0.100(4) Uani 1 1 d . U . . .
H42 H 0.648104 0.469192 0.777025 0.120 Uiso 1 1 calc R U . . .
C43 C 0.6315(6) 0.4996(6) 0.6692(5) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.582689 0.549129 0.662685 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6627(5) 0.4765(6) 0.6120(5) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.635977 0.511053 0.565729 0.062 Uiso 1 1 calc R U . . .
C45 C 0.9889(5) 0.2169(5) 0.2644(3) 0.0330(15) Uani 1 1 d . . . . .
C46 C 1.0603(5) 0.1996(4) 0.2614(4) 0.0378(16) Uani 1 1 d . . . . .
C47 C 1.1519(5) 0.1642(5) 0.2523(4) 0.0468(18) Uani 1 1 d . . . . .
C48 C 1.1850(6) 0.0994(6) 0.2250(6) 0.062(2) Uani 1 1 d . . . . .
H48 H 1.148421 0.078137 0.208716 0.075 Uiso 1 1 calc R U . . .
C49 C 1.2713(7) 0.0653(8) 0.2212(8) 0.089(4) Uani 1 1 d . . . . .
H49 H 1.293465 0.018304 0.204493 0.107 Uiso 1 1 calc R U . . .
C50 C 1.3263(6) 0.0967(9) 0.2407(8) 0.091(4) Uani 1 1 d . . . . .
H50 H 1.385782 0.072900 0.236936 0.109 Uiso 1 1 calc R U . . .
C51 C 1.2935(6) 0.1627(7) 0.2656(6) 0.071(3) Uani 1 1 d . . . . .
H51 H 1.330872 0.186060 0.278331 0.085 Uiso 1 1 calc R U . . .
C52 C 1.2082(6) 0.1969(6) 0.2729(5) 0.057(2) Uani 1 1 d . . . . .
H52 H 1.186997 0.242068 0.291747 0.069 Uiso 1 1 calc R U . . .
C53 C 0.5825(5) 0.3756(5) 0.2664(4) 0.0419(17) Uani 1 1 d . . . . .
C54 C 0.5367(5) 0.3832(5) 0.2266(4) 0.0419(17) Uani 1 1 d . . . . .
C55 C 0.4690(5) 0.3929(5) 0.1784(4) 0.0439(18) Uani 1 1 d . . . . .
C56 C 0.4775(7) 0.4218(8) 0.1052(6) 0.079(3) Uani 1 1 d . . . . .
H56 H 0.527328 0.436080 0.084125 0.095 Uiso 1 1 calc R U . . .
C57 C 0.4148(8) 0.4311(10) 0.0604(6) 0.098(4) Uani 1 1 d . . . . .
H57 H 0.421656 0.452038 0.009130 0.118 Uiso 1 1 calc R U . . .
C58 C 0.3436(7) 0.4102(7) 0.0899(6) 0.073(3) Uani 1 1 d . . . . .
H58 H 0.300104 0.417902 0.059110 0.088 Uiso 1 1 calc R U . . .
C59 C 0.3341(7) 0.3788(7) 0.1622(6) 0.073(3) Uani 1 1 d . . . . .
H59 H 0.285289 0.361980 0.182754 0.087 Uiso 1 1 calc R U . . .
C60 C 0.3968(6) 0.3710(6) 0.2071(5) 0.067(3) Uani 1 1 d . . . . .
H60 H 0.389471 0.350163 0.258276 0.080 Uiso 1 1 calc R U . . .
C61 C 0.8152(5) 0.6301(6) 0.2016(4) 0.050(2) Uani 1 1 d . . . . .
C62 C 0.8641(7) 0.6661(5) 0.1944(4) 0.057(2) Uani 1 1 d . . . . .
C63 C 0.9160(6) 0.7257(5) 0.1742(5) 0.054(2) Uani 1 1 d . . . . .
C64 C 0.9905(8) 0.7050(7) 0.2096(7) 0.093(4) Uani 1 1 d . . . . .
H64 H 1.009022 0.649681 0.248597 0.111 Uiso 1 1 calc R U . . .
C65 C 1.0387(8) 0.7593(8) 0.1918(9) 0.107(5) Uani 1 1 d . . . . .
H65 H 1.088740 0.743758 0.218531 0.128 Uiso 1 1 calc R U . . .
C66 C 1.0126(8) 0.8385(9) 0.1331(9) 0.103(5) Uani 1 1 d . . . . .
H66 H 1.046701 0.876634 0.118794 0.123 Uiso 1 1 calc R U . . .
C67 C 0.9384(8) 0.8642(7) 0.0943(7) 0.085(3) Uani 1 1 d . . . . .
H67 H 0.921553 0.918409 0.053928 0.101 Uiso 1 1 calc R U . . .
C68 C 0.8897(6) 0.8071(5) 0.1172(5) 0.059(2) Uani 1 1 d . . . . .
H68 H 0.837188 0.824039 0.093397 0.071 Uiso 1 1 calc R U . . .
C70 C 0.6213(11) 0.9127(12) 0.2047(11) 0.140(6) Uani 1 1 d D U . . .
C71 C 0.6543(18) 0.8173(13) 0.2103(17) 0.249(13) Uani 1 1 d D U . . .
H71A H 0.716310 0.798652 0.209463 0.374 Uiso 1 1 calc R U . . .
H71B H 0.632443 0.812558 0.169216 0.374 Uiso 1 1 calc R U . . .
H71C H 0.635279 0.779619 0.255982 0.374 Uiso 1 1 calc R U . . .
C72 C 0.655(2) 0.961(2) 0.1303(13) 0.289(17) Uani 1 1 d D U . . .
H72A H 0.612270 1.017410 0.105420 0.433 Uiso 1 1 calc R U . . .
H72B H 0.667078 0.925008 0.100842 0.433 Uiso 1 1 calc R U . . .
H72C H 0.706955 0.971649 0.137313 0.433 Uiso 1 1 calc R U . . .
Cu1 Cu 0.80333(6) 0.26369(6) 0.47080(5) 0.0443(2) Uani 1 1 d . . . . .
Cu2 Cu 0.89821(7) 0.36522(6) 0.44668(5) 0.0481(2) Uani 1 1 d . . . . .
Cu3 Cu 0.70849(7) 0.45204(7) 0.44633(5) 0.0510(3) Uani 1 1 d . . . . .
Cu4 Cu 0.67593(6) 0.28706(6) 0.33876(5) 0.0460(2) Uani 1 1 d . . . . .
Cu5 Cu 0.88917(6) 0.19899(6) 0.32950(5) 0.0386(2) Uani 1 1 d . . . . .
Cu6 Cu 1.00444(6) 0.30127(6) 0.31389(5) 0.0399(2) Uani 1 1 d . . . . .
Cu7 Cu 0.91014(7) 0.52345(6) 0.27668(5) 0.0500(3) Uani 1 1 d . . . . .
Cu8 Cu 0.72279(7) 0.59368(7) 0.26900(5) 0.0514(3) Uani 1 1 d . . . . .
Cu9 Cu 0.60165(7) 0.45467(6) 0.31244(5) 0.0476(2) Uani 1 1 d . . . . .
Cu10 Cu 0.67306(6) 0.40597(6) 0.18883(5) 0.0452(2) Uani 1 1 d . . . . .
Cu11 Cu 0.88855(6) 0.31385(6) 0.19960(5) 0.0382(2) Uani 1 1 d . . . . .
Cu12 Cu 0.79904(6) 0.53950(6) 0.16629(5) 0.0427(2) Uani 1 1 d . . . . .
F1 F 0.2058(10) 0.9607(8) 0.1373(7) 0.208(6) Uani 1 1 d . . . . .
F2 F 0.2640(18) 0.9116(12) 0.0105(10) 0.308(12) Uani 1 1 d . . . . .
F3 F 0.3298(7) 0.9062(10) 0.0874(10) 0.247(9) Uani 1 1 d . . . . .
F4 F 0.1513(11) 0.9561(11) 0.0504(9) 0.271(11) Uani 1 1 d . . . . .
F5 F 0.2388(6) 1.0311(5) 0.0296(6) 0.142(3) Uani 1 1 d . . . . .
F6 F 0.2390(9) 0.8393(6) 0.1268(7) 0.185(5) Uani 1 1 d . . . . .
I1 I 0.79897(3) 0.39186(3) 0.31324(2) 0.03519(13) Uani 1 1 d . . . . .
O1 O 1.0156(3) 0.1290(3) 0.5641(2) 0.0404(11) Uani 1 1 d . . . . .
O2 O 1.0823(3) 0.0842(3) 0.4585(3) 0.0393(11) Uani 1 1 d . . . . .
O3 O 0.8153(5) 0.5721(5) 0.4965(3) 0.080(2) Uani 1 1 d D . . . .
O4 O 0.8369(4) 0.6807(4) 0.3708(3) 0.0576(15) Uani 1 1 d D . . . .
O5 O 0.4967(4) 0.3183(5) 0.4729(5) 0.088(2) Uani 1 1 d D . . . .
O6 O 0.5939(7) 0.3022(8) 0.5694(5) 0.127(4) Uani 1 1 d D . . . .
O7 O 1.0217(3) 0.5410(3) 0.0935(3) 0.0469(13) Uani 1 1 d . . . . .
O8 O 1.0891(3) 0.3758(3) 0.1337(3) 0.0419(12) Uani 1 1 d . . . . .
O9 O 0.5083(4) 0.6215(4) 0.1155(3) 0.0558(15) Uani 1 1 d . . . . .
O10 O 0.5979(4) 0.7200(3) 0.1038(3) 0.0547(14) Uani 1 1 d D . . . .
O11 O 0.6695(3) 0.1963(3) 0.1973(3) 0.0501(13) Uani 1 1 d D . . . .
O12 O 0.8278(4) 0.1143(3) 0.2018(3) 0.0514(14) Uani 1 1 d . . . . .
O13 O 0.5897(10) 0.9423(10) 0.2471(10) 0.192(6) Uani 1 1 d . U . . .
P1 P 1.00854(11) 0.15442(12) 0.47963(9) 0.0339(4) Uani 1 1 d . . . . .
P2 P 0.82209(16) 0.58799(14) 0.41310(11) 0.0503(5) Uani 1 1 d . . . . .
P3 P 0.58478(15) 0.32503(17) 0.48601(13) 0.0587(6) Uani 1 1 d . . . . .
P4 P 1.01297(12) 0.44927(12) 0.14749(9) 0.0357(4) Uani 1 1 d . . . . .
P5 P 0.59212(13) 0.62327(13) 0.14329(11) 0.0439(5) Uani 1 1 d . . . . .
P6 P 0.75967(13) 0.19309(12) 0.21653(11) 0.0397(4) Uani 1 1 d . . . . .
P7 P 0.2410(3) 0.93491(19) 0.0733(2) 0.0937(11) Uani 1 1 d . . . . .
S1 S 0.90099(11) 0.14354(11) 0.45488(9) 0.0348(4) Uani 1 1 d . . . . .
S2 S 1.02748(12) 0.27268(11) 0.43337(9) 0.0357(4) Uani 1 1 d . . . . .
S3 S 0.92475(14) 0.49855(13) 0.39662(10) 0.0476(5) Uani 1 1 d . . . . .
S4 S 0.70774(15) 0.59510(13) 0.38497(11) 0.0503(5) Uani 1 1 d . . . . .
S5 S 0.57589(14) 0.45155(15) 0.42925(12) 0.0518(5) Uani 1 1 d . . . . .
S6 S 0.67995(12) 0.23328(13) 0.46389(11) 0.0473(5) Uani 1 1 d . . . . .
S7 S 1.03163(12) 0.43234(12) 0.25054(9) 0.0375(4) Uani 1 1 d . . . . .
S8 S 0.90219(11) 0.44784(11) 0.11940(9) 0.0353(4) Uani 1 1 d . . . . .
S9 S 0.58602(14) 0.60257(13) 0.24950(11) 0.0479(5) Uani 1 1 d . . . . .
S10 S 0.68519(12) 0.53956(12) 0.11092(9) 0.0391(4) Uani 1 1 d . . . . .
S11 S 0.76972(11) 0.16262(11) 0.32359(10) 0.0383(4) Uani 1 1 d . . . . .
S12 S 0.77417(12) 0.30859(11) 0.14865(9) 0.0365(4) Uani 1 1 d . . . . .


_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
C1 O1 1.471(9) . ?
C1 C2 1.512(8) . ?
C2 C3 1.506(9) . ?
C4 O2 1.453(9) . ?
C4 C5 1.490(12) . ?
C5 C6 1.530(12) . ?
C7 O3 1.287(19) . ?
C7 C8 1.73(2) . ?
C8 C9 1.52(2) . ?
C7B O3 1.306(19) . ?
C7B C8B 1.73(2) . ?
C8B C9B 1.52(2) . ?
C10 O4 1.441(9) . ?
C10 C11 1.542(10) . ?
C11 C12 1.524(10) . ?
C10B O4 1.476(16) . ?
C10B C11B 1.54(2) . ?
C11B C12B 1.50(2) . ?
C13 O5 1.439(9) . ?
C13 C14 1.518(10) . ?
C14 C15 1.553(10) . ?
C13B O5 1.464(19) . ?
C13B C14B 1.48(2) . ?
C14B C15B 1.59(2) . ?
C16 O6 1.21(2) . ?
C16 C17 1.541(10) . ?
C17 C18 1.537(10) . ?
C16B O6 1.24(2) . ?
C16B C17B 1.54(2) . ?
C17B C18B 1.53(2) . ?
C19 C20 1.453(13) . ?
C19 O7 1.459(10) . ?
C20 C21 1.527(14) . ?
C22 C23 1.457(13) . ?
C22 O8 1.469(9) . ?
C23 C24 1.498(13) . ?
C25 O9 1.440(11) . ?
C25 C26 1.521(14) . ?
C26 C27 1.531(17) . ?
C28 O10 1.488(16) . ?
C28 C29 1.511(19) . ?
C29 C30 1.43(4) . ?
C28B O10 1.491(16) . ?
C28B C29B 1.512(19) . ?
C29B C30B 1.41(4) . ?
C31 O11 1.466(16) . ?
C31 C32 1.52(3) . ?
C32 C33 1.67(8) . ?
C31B O11 1.467(16) . ?
C31B C32B 1.52(3) . ?
C32B C33B 1.69(8) . ?
C34 O12 1.470(10) . ?
C34 C35 1.498(14) . ?
C35 C36 1.502(15) . ?
C37 C38 1.172(11) . ?
C37 Cu2 2.000(8) . ?
C37 Cu1 2.011(8) . ?
C37 Cu3 2.132(8) . ?
C38 C39 1.449(12) . ?
C38 Cu3 2.260(8) . ?
C39 C44 1.377(12) . ?
C39 C40 1.379(14) . ?
C40 C41 1.420(17) . ?
C41 C42 1.361(17) . ?
C42 C43 1.381(15) . ?
C43 C44 1.350(12) . ?
C45 C46 1.132(10) . ?
C45 Cu5 2.019(7) . ?
C45 Cu11 2.069(7) . ?
C45 Cu6 2.156(6) . ?
C46 C47 1.472(11) . ?
C46 Cu6 2.290(7) . ?
C47 C48 1.369(12) . ?
C47 C52 1.415(11) . ?
C48 C49 1.374(14) . ?
C49 C50 1.369(16) . ?
C50 C51 1.356(15) . ?
C51 C52 1.368(13) . ?
C53 C54 1.109(11) . ?
C53 Cu4 2.029(8) . ?
C53 Cu9 2.046(8) . ?
C53 Cu10 2.073(7) . ?
C54 C55 1.498(11) . ?
C54 Cu10 2.422(8) . ?
C55 C56 1.354(13) . ?
C55 C60 1.376(12) . ?
C56 C57 1.386(13) . ?
C57 C58 1.358(16) . ?
C58 C59 1.339(15) . ?
C59 C60 1.397(12) . ?
C61 C62 1.146(12) . ?
C61 Cu8 2.020(9) . ?
C61 Cu12 2.059(8) . ?
C61 Cu7 2.160(9) . ?
C62 C63 1.469(13) . ?
C62 Cu7 2.300(8) . ?
C63 C64 1.377(13) . ?
C63 C68 1.391(12) . ?
C64 C65 1.352(16) . ?
C65 C66 1.39(2) . ?
C66 C67 1.390(18) . ?
C67 C68 1.391(13) . ?
C70 O13 1.150(19) . ?
C70 C71 1.527(10) . ?
C70 C72 1.537(10) . ?
Cu1 S1 2.302(2) . ?
Cu1 S6 2.319(2) . ?
Cu1 Cu2 2.6129(14) . ?
Cu1 Cu3 3.0001(14) . ?
Cu1 I1 3.0537(11) . ?
Cu2 S2 2.293(2) . ?
Cu2 S3 2.303(2) . ?
Cu2 Cu3 3.0340(15) . ?
Cu2 I1 3.1068(11) . ?
Cu3 S5 2.284(2) . ?
Cu3 S4 2.295(2) . ?
Cu4 S6 2.302(2) . ?
Cu4 S11 2.327(2) . ?
Cu4 Cu9 2.6247(14) . ?
Cu4 Cu10 2.8914(14) . ?
Cu4 I1 3.0427(11) . ?
Cu5 S11 2.3089(19) . ?
Cu5 S1 2.3124(19) . ?
Cu5 Cu11 2.5784(12) . ?
Cu5 Cu6 2.9346(12) . ?
Cu5 I1 3.0934(11) . ?
Cu6 S2 2.2936(18) . ?
Cu6 S7 2.2948(19) . ?
Cu7 S7 2.282(2) . ?
Cu7 S3 2.292(2) . ?
Cu7 Cu12 2.9218(13) . ?
Cu7 Cu8 2.9646(16) . ?
Cu8 S9 2.309(2) . ?
Cu8 S4 2.312(2) . ?
Cu8 Cu12 2.6168(15) . ?
Cu8 I1 3.1005(12) . ?
Cu9 S5 2.307(2) . ?
Cu9 S9 2.313(2) . ?
Cu9 Cu10 2.9222(14) . ?
Cu10 S10 2.290(2) . ?
Cu10 S12 2.291(2) . ?
Cu11 S12 2.3111(18) . ?
Cu11 S8 2.3167(19) . ?
Cu11 I1 3.0880(11) . ?
Cu12 S10 2.310(2) . ?
Cu12 S8 2.322(2) . ?
Cu12 I1 3.0481(11) . ?
F1 P7 1.513(11) . ?
F2 P7 1.440(14) . ?
F3 P7 1.426(11) . ?
F4 P7 1.504(14) . ?
F5 P7 1.542(8) . ?
F6 P7 1.593(10) . ?
O1 P1 1.577(5) . ?
O2 P1 1.578(5) . ?
O3 P2 1.576(6) . ?
O4 P2 1.584(6) . ?
O5 P3 1.574(8) . ?
O6 P3 1.568(9) . ?
O7 P4 1.577(5) . ?
O8 P4 1.569(6) . ?
O9 P5 1.579(6) . ?
O10 P5 1.581(6) . ?
O11 P6 1.577(5) . ?
O12 P6 1.573(6) . ?
P1 S1 2.003(2) . ?
P1 S2 2.009(2) . ?
P2 S3 1.999(3) . ?
P2 S4 2.006(3) . ?
P3 S6 2.000(3) . ?
P3 S5 2.002(3) . ?
P4 S8 2.007(2) . ?
P4 S7 2.011(2) . ?
P5 S10 1.995(3) . ?
P5 S9 2.006(3) . ?
P6 S12 2.006(3) . ?
P6 S11 2.007(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 109.4(7) . . ?
C3 C2 C1 114.1(10) . . ?
O2 C4 C5 109.7(7) . . ?
C4 C5 C6 110.2(8) . . ?
O3 C7 C8 104.2(18) . . ?
C9 C8 C7 91(2) . . ?
O3 C7B C8B 100.8(18) . . ?
C9B C8B C7B 161(2) . . ?
O4 C10 C11 96.7(12) . . ?
C12 C11 C10 108(2) . . ?
O4 C10B C11B 109.9(17) . . ?
C12B C11B C10B 104(2) . . ?
O5 C13 C14 101(2) . . ?
C13 C14 C15 96.7(8) . . ?
O5 C13B C14B 108(2) . . ?
C13B C14B C15B 102(3) . . ?
O6 C16 C17 112(3) . . ?
C18 C17 C16 95(3) . . ?
O6 C16B C17B 118(3) . . ?
C18B C17B C16B 83(3) . . ?
C20 C19 O7 110.0(8) . . ?
C19 C20 C21 109.1(9) . . ?
C23 C22 O8 110.9(7) . . ?
C22 C23 C24 110.0(8) . . ?
O9 C25 C26 108.4(8) . . ?
C25 C26 C27 111.7(10) . . ?
O10 C28 C29 107(2) . . ?
C30 C29 C28 111(3) . . ?
O10 C28B C29B 109(2) . . ?
C30B C29B C28B 111(3) . . ?
O11 C31 C32 98(2) . . ?
C31 C32 C33 104(6) . . ?
O11 C31B C32B 121(4) . . ?
C31B C32B C33B 88(4) . . ?
O12 C34 C35 108.4(7) . . ?
C34 C35 C36 112.8(8) . . ?
C38 C37 Cu2 137.3(7) . . ?
C38 C37 Cu1 141.0(7) . . ?
Cu2 C37 Cu1 81.3(3) . . ?
C38 C37 Cu3 80.6(6) . . ?
Cu2 C37 Cu3 94.4(3) . . ?
Cu1 C37 Cu3 92.7(4) . . ?
C37 C38 C39 169.7(9) . . ?
C37 C38 Cu3 68.6(5) . . ?
C39 C38 Cu3 121.6(6) . . ?
C44 C39 C40 119.3(9) . . ?
C44 C39 C38 123.0(8) . . ?
C40 C39 C38 117.7(8) . . ?
C39 C40 C41 118.1(11) . . ?
C42 C41 C40 121.6(13) . . ?
C41 C42 C43 118.4(11) . . ?
C44 C43 C42 121.0(9) . . ?
C43 C44 C39 121.7(8) . . ?
C46 C45 Cu5 145.4(6) . . ?
C46 C45 Cu11 135.4(5) . . ?
Cu5 C45 Cu11 78.2(3) . . ?
C46 C45 Cu6 81.9(5) . . ?
Cu5 C45 Cu6 89.3(3) . . ?
Cu11 C45 Cu6 93.0(3) . . ?
C45 C46 C47 168.6(8) . . ?
C45 C46 Cu6 68.8(5) . . ?
C47 C46 Cu6 122.5(5) . . ?
C48 C47 C52 118.5(8) . . ?
C48 C47 C46 122.0(7) . . ?
C52 C47 C46 119.4(8) . . ?
C47 C48 C49 119.7(9) . . ?
C50 C49 C48 122.2(11) . . ?
C51 C50 C49 118.0(10) . . ?
C50 C51 C52 122.1(9) . . ?
C51 C52 C47 119.3(9) . . ?
C54 C53 Cu4 144.0(7) . . ?
C54 C53 Cu9 135.5(7) . . ?
Cu4 C53 Cu9 80.2(3) . . ?
C54 C53 Cu10 94.2(6) . . ?
Cu4 C53 Cu10 89.6(3) . . ?
Cu9 C53 Cu10 90.4(3) . . ?
C53 C54 C55 174.7(9) . . ?
C53 C54 Cu10 58.6(5) . . ?
C55 C54 Cu10 126.5(5) . . ?
C56 C55 C60 117.8(8) . . ?
C56 C55 C54 121.2(8) . . ?
C60 C55 C54 121.1(7) . . ?
C55 C56 C57 121.3(10) . . ?
C58 C57 C56 119.9(11) . . ?
C59 C58 C57 120.5(9) . . ?
C58 C59 C60 119.4(10) . . ?
C55 C60 C59 121.1(9) . . ?
C62 C61 Cu8 141.5(7) . . ?
C62 C61 Cu12 136.9(8) . . ?
Cu8 C61 Cu12 79.8(3) . . ?
C62 C61 Cu7 82.0(6) . . ?
Cu8 C61 Cu7 90.3(3) . . ?
Cu12 C61 Cu7 87.6(4) . . ?
C61 C62 C63 169.1(9) . . ?
C61 C62 Cu7 68.4(6) . . ?
C63 C62 Cu7 122.4(6) . . ?
C64 C63 C68 117.5(9) . . ?
C64 C63 C62 122.8(8) . . ?
C68 C63 C62 119.6(8) . . ?
C65 C64 C63 123.5(11) . . ?
C64 C65 C66 117.7(11) . . ?
C65 C66 C67 122.3(11) . . ?
C66 C67 C68 117.2(11) . . ?
C63 C68 C67 121.6(9) . . ?
O13 C70 C71 131(2) . . ?
O13 C70 C72 126(2) . . ?
C71 C70 C72 102(2) . . ?
C37 Cu1 S1 135.2(2) . . ?
C37 Cu1 S6 121.2(2) . . ?
S1 Cu1 S6 99.35(8) . . ?
C37 Cu1 Cu2 49.2(2) . . ?
S1 Cu1 Cu2 100.11(6) . . ?
S6 Cu1 Cu2 155.00(7) . . ?
C37 Cu1 Cu3 45.2(2) . . ?
S1 Cu1 Cu3 159.83(6) . . ?
S6 Cu1 Cu3 92.05(6) . . ?
Cu2 Cu1 Cu3 65.01(4) . . ?
C37 Cu1 I1 96.9(2) . . ?
S1 Cu1 I1 96.75(5) . . ?
S6 Cu1 I1 96.28(6) . . ?
Cu2 Cu1 I1 65.96(3) . . ?
Cu3 Cu1 I1 65.30(3) . . ?
C37 Cu2 S2 132.4(2) . . ?
C37 Cu2 S3 121.5(2) . . ?
S2 Cu2 S3 100.69(8) . . ?
C37 Cu2 Cu1 49.5(2) . . ?
S2 Cu2 Cu1 100.35(6) . . ?
S3 Cu2 Cu1 153.28(7) . . ?
C37 Cu2 Cu3 44.5(2) . . ?
S2 Cu2 Cu3 161.65(6) . . ?
S3 Cu2 Cu3 92.50(7) . . ?
Cu1 Cu2 Cu3 63.67(4) . . ?
C37 Cu2 I1 95.6(3) . . ?
S2 Cu2 I1 101.42(5) . . ?
S3 Cu2 I1 95.85(6) . . ?
Cu1 Cu2 I1 63.85(3) . . ?
Cu3 Cu2 I1 64.25(3) . . ?
C37 Cu3 C38 30.8(3) . . ?
C37 Cu3 S5 126.8(2) . . ?
C38 Cu3 S5 118.3(2) . . ?
C37 Cu3 S4 127.3(2) . . ?
C38 Cu3 S4 119.1(2) . . ?
S5 Cu3 S4 105.21(9) . . ?
C37 Cu3 Cu1 42.0(2) . . ?
C38 Cu3 Cu1 68.2(2) . . ?
S5 Cu3 Cu1 98.80(7) . . ?
S4 Cu3 Cu1 144.83(8) . . ?
C37 Cu3 Cu2 41.1(2) . . ?
C38 Cu3 Cu2 66.4(2) . . ?
S5 Cu3 Cu2 147.73(7) . . ?
S4 Cu3 Cu2 97.83(7) . . ?
Cu1 Cu3 Cu2 51.32(3) . . ?
C53 Cu4 S6 131.3(2) . . ?
C53 Cu4 S11 123.6(2) . . ?
S6 Cu4 S11 97.64(8) . . ?
C53 Cu4 Cu9 50.2(2) . . ?
S6 Cu4 Cu9 99.47(7) . . ?
S11 Cu4 Cu9 158.19(7) . . ?
C53 Cu4 Cu10 45.8(2) . . ?
S6 Cu4 Cu10 160.68(7) . . ?
S11 Cu4 Cu10 96.78(6) . . ?
Cu9 Cu4 Cu10 63.76(4) . . ?
C53 Cu4 I1 100.9(2) . . ?
S6 Cu4 I1 96.96(6) . . ?
S11 Cu4 I1 98.34(5) . . ?
Cu9 Cu4 I1 66.26(3) . . ?
Cu10 Cu4 I1 68.21(3) . . ?
C45 Cu5 S11 135.40(18) . . ?
C45 Cu5 S1 122.07(18) . . ?
S11 Cu5 S1 97.15(7) . . ?
C45 Cu5 Cu11 51.77(19) . . ?
S11 Cu5 Cu11 100.31(6) . . ?
S1 Cu5 Cu11 155.37(6) . . ?
C45 Cu5 Cu6 47.27(18) . . ?
S11 Cu5 Cu6 161.82(6) . . ?
S1 Cu5 Cu6 91.48(5) . . ?
Cu11 Cu5 Cu6 67.18(3) . . ?
C45 Cu5 I1 98.9(2) . . ?
S11 Cu5 I1 97.35(5) . . ?
S1 Cu5 I1 95.47(5) . . ?
Cu11 Cu5 I1 65.24(3) . . ?
Cu6 Cu5 I1 65.80(3) . . ?
C45 Cu6 C46 29.3(3) . . ?
C45 Cu6 S2 130.02(17) . . ?
C46 Cu6 S2 123.26(18) . . ?
C45 Cu6 S7 124.20(17) . . ?
C46 Cu6 S7 113.45(18) . . ?
S2 Cu6 S7 104.49(7) . . ?
C45 Cu6 Cu5 43.47(18) . . ?
C46 Cu6 Cu5 69.37(19) . . ?
S2 Cu6 Cu5 100.95(5) . . ?
S7 Cu6 Cu5 145.32(6) . . ?
C61 Cu7 S7 128.0(2) . . ?
C61 Cu7 S3 126.0(2) . . ?
S7 Cu7 S3 104.73(8) . . ?
C61 Cu7 C62 29.6(3) . . ?
S7 Cu7 C62 117.4(3) . . ?
S3 Cu7 C62 118.9(2) . . ?
C61 Cu7 Cu12 44.8(2) . . ?
S7 Cu7 Cu12 98.74(5) . . ?
S3 Cu7 Cu12 145.71(8) . . ?
C62 Cu7 Cu12 69.0(2) . . ?
C61 Cu7 Cu8 42.9(2) . . ?
S7 Cu7 Cu8 148.77(6) . . ?
S3 Cu7 Cu8 97.05(7) . . ?
C62 Cu7 Cu8 68.2(3) . . ?
Cu12 Cu7 Cu8 52.78(3) . . ?
C61 Cu8 S9 133.1(2) . . ?
C61 Cu8 S4 122.6(2) . . ?
S9 Cu8 S4 98.96(9) . . ?
C61 Cu8 Cu12 50.8(2) . . ?
S9 Cu8 Cu12 99.33(6) . . ?
S4 Cu8 Cu12 155.09(8) . . ?
C61 Cu8 Cu7 46.8(2) . . ?
S9 Cu8 Cu7 157.53(7) . . ?
S4 Cu8 Cu7 95.00(7) . . ?
Cu12 Cu8 Cu7 62.77(4) . . ?
C61 Cu8 I1 98.4(3) . . ?
S9 Cu8 I1 96.65(6) . . ?
S4 Cu8 I1 97.38(6) . . ?
Cu12 Cu8 I1 63.78(3) . . ?
Cu7 Cu8 I1 63.99(3) . . ?
C53 Cu9 S5 129.8(2) . . ?
C53 Cu9 S9 123.5(2) . . ?
S5 Cu9 S9 100.22(8) . . ?
C53 Cu9 Cu4 49.6(2) . . ?
S5 Cu9 Cu4 100.74(7) . . ?
S9 Cu9 Cu4 152.97(8) . . ?
C53 Cu9 Cu10 45.2(2) . . ?
S5 Cu9 Cu10 162.04(7) . . ?
S9 Cu9 Cu10 94.07(6) . . ?
Cu4 Cu9 Cu10 62.56(4) . . ?
C53 Cu10 S10 130.4(2) . . ?
C53 Cu10 S12 125.8(2) . . ?
S10 Cu10 S12 103.13(8) . . ?
C53 Cu10 C54 27.2(3) . . ?
S10 Cu10 C54 121.98(19) . . ?
S12 Cu10 C54 119.87(17) . . ?
C53 Cu10 Cu4 44.6(2) . . ?
S10 Cu10 Cu4 146.07(6) . . ?
S12 Cu10 Cu4 96.46(6) . . ?
C54 Cu10 Cu4 68.0(2) . . ?
C53 Cu10 Cu9 44.4(2) . . ?
S10 Cu10 Cu9 98.27(6) . . ?
S12 Cu10 Cu9 147.01(6) . . ?
C54 Cu10 Cu9 66.01(18) . . ?
Cu4 Cu10 Cu9 53.67(3) . . ?
C45 Cu11 S12 132.54(17) . . ?
C45 Cu11 S8 121.53(17) . . ?
S12 Cu11 S8 100.87(7) . . ?
C45 Cu11 Cu5 50.04(18) . . ?
S12 Cu11 Cu5 100.86(6) . . ?
S8 Cu11 Cu5 151.45(6) . . ?
C45 Cu11 I1 97.9(2) . . ?
S12 Cu11 I1 100.75(6) . . ?
S8 Cu11 I1 92.39(5) . . ?
Cu5 Cu11 I1 65.46(3) . . ?
C61 Cu12 S10 131.4(2) . . ?
C61 Cu12 S8 126.8(2) . . ?
S10 Cu12 S8 96.19(7) . . ?
C61 Cu12 Cu8 49.4(2) . . ?
S10 Cu12 Cu8 100.81(6) . . ?
S8 Cu12 Cu8 154.97(6) . . ?
C61 Cu12 Cu7 47.6(2) . . ?
S10 Cu12 Cu7 161.85(7) . . ?
S8 Cu12 Cu7 94.90(5) . . ?
Cu8 Cu12 Cu7 64.45(4) . . ?
C61 Cu12 I1 99.1(2) . . ?
S10 Cu12 I1 99.86(6) . . ?
S8 Cu12 I1 93.32(5) . . ?
Cu8 Cu12 I1 65.86(3) . . ?
Cu7 Cu12 I1 65.14(3) . . ?
Cu4 I1 Cu12 119.46(3) . . ?
Cu4 I1 Cu1 67.86(3) . . ?
Cu12 I1 Cu1 170.76(3) . . ?
Cu4 I1 Cu11 88.53(3) . . ?
Cu12 I1 Cu11 70.06(3) . . ?
Cu1 I1 Cu11 117.16(3) . . ?
Cu4 I1 Cu5 67.38(3) . . ?
Cu12 I1 Cu5 119.30(3) . . ?
Cu1 I1 Cu5 67.92(3) . . ?
Cu11 I1 Cu5 49.31(2) . . ?
Cu4 I1 Cu8 117.35(3) . . ?
Cu12 I1 Cu8 50.37(3) . . ?
Cu1 I1 Cu8 122.20(3) . . ?
Cu11 I1 Cu8 120.42(3) . . ?
Cu5 I1 Cu8 169.58(3) . . ?
Cu4 I1 Cu2 117.89(3) . . ?
Cu12 I1 Cu2 121.80(3) . . ?
Cu1 I1 Cu2 50.18(3) . . ?
Cu11 I1 Cu2 120.65(3) . . ?
Cu5 I1 Cu2 90.91(3) . . ?
Cu8 I1 Cu2 94.44(3) . . ?
C1 O1 P1 119.9(4) . . ?
C4 O2 P1 120.1(5) . . ?
C7 O3 P2 121.0(14) . . ?
C7B O3 P2 130.7(14) . . ?
C10 O4 P2 120.2(9) . . ?
C10B O4 P2 129.0(9) . . ?
C13 O5 P3 126(2) . . ?
C13B O5 P3 128(2) . . ?
C16 O6 P3 145.0(18) . . ?
C16B O6 P3 142.9(16) . . ?
C19 O7 P4 119.3(5) . . ?
C22 O8 P4 122.7(5) . . ?
C25 O9 P5 120.8(6) . . ?
C28 O10 P5 117.0(13) . . ?
C28B O10 P5 121.8(13) . . ?
C31 O11 P6 114.4(18) . . ?
C31B O11 P6 128.7(19) . . ?
C34 O12 P6 121.2(5) . . ?
O1 P1 O2 107.6(3) . . ?
O1 P1 S1 110.7(2) . . ?
O2 P1 S1 105.6(2) . . ?
O1 P1 S2 105.1(2) . . ?
O2 P1 S2 109.8(2) . . ?
S1 P1 S2 117.74(11) . . ?
O3 P2 O4 107.7(4) . . ?
O3 P2 S3 109.5(3) . . ?
O4 P2 S3 106.5(3) . . ?
O3 P2 S4 104.9(3) . . ?
O4 P2 S4 108.6(2) . . ?
S3 P2 S4 119.26(12) . . ?
O6 P3 O5 107.9(5) . . ?
O6 P3 S6 105.1(4) . . ?
O5 P3 S6 110.9(3) . . ?
O6 P3 S5 110.3(5) . . ?
O5 P3 S5 104.0(3) . . ?
S6 P3 S5 118.28(14) . . ?
O8 P4 O7 107.6(3) . . ?
O8 P4 S8 111.4(2) . . ?
O7 P4 S8 104.3(2) . . ?
O8 P4 S7 103.8(2) . . ?
O7 P4 S7 110.1(2) . . ?
S8 P4 S7 119.32(12) . . ?
O9 P5 O10 107.4(3) . . ?
O9 P5 S10 104.7(2) . . ?
O10 P5 S10 110.5(3) . . ?
O9 P5 S9 111.3(3) . . ?
O10 P5 S9 104.8(2) . . ?
S10 P5 S9 117.85(12) . . ?
O12 P6 O11 108.5(3) . . ?
O12 P6 S12 110.9(2) . . ?
O11 P6 S12 104.9(2) . . ?
O12 P6 S11 104.5(2) . . ?
O11 P6 S11 110.4(2) . . ?
S12 P6 S11 117.45(11) . . ?
F3 P7 F2 85.7(13) . . ?
F3 P7 F4 170.2(13) . . ?
F2 P7 F4 85.1(12) . . ?
F3 P7 F1 101.3(11) . . ?
F2 P7 F1 172.9(14) . . ?
F4 P7 F1 87.9(11) . . ?
F3 P7 F5 93.1(7) . . ?
F2 P7 F5 92.6(10) . . ?
F4 P7 F5 90.5(7) . . ?
F1 P7 F5 88.3(7) . . ?
F3 P7 F6 88.1(8) . . ?
F2 P7 F6 94.6(9) . . ?
F4 P7 F6 89.4(7) . . ?
F1 P7 F6 84.5(7) . . ?
F5 P7 F6 172.8(7) . . ?
P1 S1 Cu1 100.73(9) . . ?
P1 S1 Cu5 107.61(9) . . ?
Cu1 S1 Cu5 96.17(7) . . ?
P1 S2 Cu2 102.13(9) . . ?
P1 S2 Cu6 99.33(8) . . ?
Cu2 S2 Cu6 94.56(7) . . ?
P2 S3 Cu7 102.58(11) . . ?
P2 S3 Cu2 107.00(12) . . ?
Cu7 S3 Cu2 97.89(8) . . ?
P2 S4 Cu3 100.73(11) . . ?
P2 S4 Cu8 105.54(12) . . ?
Cu3 S4 Cu8 97.58(8) . . ?
P3 S5 Cu3 101.05(11) . . ?
P3 S5 Cu9 101.94(12) . . ?
Cu3 S5 Cu9 94.29(9) . . ?
P3 S6 Cu4 102.15(11) . . ?
P3 S6 Cu1 106.52(12) . . ?
Cu4 S6 Cu1 94.84(8) . . ?
P4 S7 Cu7 103.63(10) . . ?
P4 S7 Cu6 101.22(8) . . ?
Cu7 S7 Cu6 98.32(8) . . ?
P4 S8 Cu11 104.28(9) . . ?
P4 S8 Cu12 105.28(9) . . ?
Cu11 S8 Cu12 98.82(7) . . ?
P5 S9 Cu8 99.57(11) . . ?
P5 S9 Cu9 106.97(10) . . ?
Cu8 S9 Cu9 96.02(8) . . ?
P5 S10 Cu10 102.28(10) . . ?
P5 S10 Cu12 99.59(9) . . ?
Cu10 S10 Cu12 98.51(7) . . ?
P6 S11 Cu5 101.89(9) . . ?
P6 S11 Cu4 102.31(9) . . ?
Cu5 S11 Cu4 94.48(7) . . ?
P6 S12 Cu10 101.89(10) . . ?
P6 S12 Cu11 102.41(9) . . ?
Cu10 S12 Cu11 96.18(7) . . ?

_refine_diff_density_max         2.710
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.156


####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2169265'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Ag12 Br F6 O12 P7 S12'
_chemical_formula_weight         3203.37

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'
O O 0.0106 0.0060 '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'
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.4279(7)
_cell_length_b                   22.7192(8)
_cell_length_c                   23.7146(7)
_cell_angle_alpha                99.8543(7)
_cell_angle_beta                 90.3872(7)
_cell_angle_gamma                116.2836(7)
_cell_volume                     10153.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.12

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             6232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.070
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60899
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.875
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             35292
_reflns_number_gt                30058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+45.1387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35292
_refine_ls_number_parameters     2237
_refine_ls_number_restraints     1053
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.85009(2) 0.11386(2) 0.26128(2) 0.03562(10) Uani 1 1 d . . . . .
Ag2 Ag 0.91179(3) 0.04721(2) 0.32306(2) 0.04183(11) Uani 1 1 d . . . . .
Ag3 Ag 0.78257(2) -0.03350(2) 0.24467(2) 0.03379(10) Uani 1 1 d . . . . .
Ag4 Ag 0.69399(2) 0.12217(2) 0.30893(2) 0.03228(9) Uani 1 1 d . . . . .
Ag5 Ag 0.64534(3) 0.06689(2) 0.41453(2) 0.04054(11) Uani 1 1 d . . . . .
Ag6 Ag 0.62537(2) -0.02100(2) 0.29921(2) 0.03225(9) Uani 1 1 d . . . . .
Ag7 Ag 0.87455(2) 0.22902(2) 0.40639(2) 0.03105(9) Uani 1 1 d . . . . .
Ag8 Ag 0.79772(2) 0.14846(2) 0.49344(2) 0.03891(11) Uani 1 1 d . . . . .
Ag9 Ag 0.93697(2) 0.15987(2) 0.46060(2) 0.03391(10) Uani 1 1 d . . . . .
Ag10 Ag 0.70636(2) -0.11249(2) 0.37815(2) 0.03538(10) Uani 1 1 d . . . . .
Ag11 Ag 0.71435(2) -0.02897(2) 0.48792(2) 0.03595(10) Uani 1 1 d . . . . .
Ag12 Ag 0.84393(2) -0.02954(2) 0.44221(2) 0.03723(10) Uani 1 1 d . . . . .
Ag13 Ag 0.87144(3) 0.45544(2) 0.09169(2) 0.04117(11) Uani 1 1 d . . . . .
Ag14 Ag 0.86682(2) 0.53730(2) 0.20587(2) 0.03437(10) Uani 1 1 d . . . . .
Ag15 Ag 0.80691(2) 0.39518(2) 0.19465(2) 0.03418(10) Uani 1 1 d . . . . .
Ag16 Ag 0.79801(2) 0.53636(2) 0.01551(2) 0.04248(11) Uani 1 1 d . . . . .
Ag17 Ag 0.65519(2) 0.51556(2) 0.04155(2) 0.04603(12) Uani 1 1 d . . . . .
Ag18 Ag 0.78220(2) 0.61113(2) 0.12028(2) 0.04476(11) Uani 1 1 d . . . . .
Ag19 Ag 0.73420(2) 0.35591(2) 0.00549(2) 0.04031(11) Uani 1 1 d . . . . .
Ag20 Ag 0.58674(2) 0.33553(2) 0.02419(2) 0.04007(11) Uani 1 1 d . . . . .
Ag21 Ag 0.64970(2) 0.27205(2) 0.08514(2) 0.03312(9) Uani 1 1 d . . . . .
Ag22 Ag 0.62914(2) 0.37796(3) 0.22426(2) 0.04650(12) Uani 1 1 d . . . . .
Ag23 Ag 0.55849(2) 0.43371(2) 0.16249(2) 0.04344(11) Uani 1 1 d . . . . .
Ag24 Ag 0.68333(3) 0.52231(3) 0.24375(3) 0.03985(13) Uani 0.8 1 d . . P A 1
Ag25 Ag 0.70850(12) 0.52716(11) 0.21503(12) 0.0351(5) Uani 0.2 1 d . . P A 2
Br1 Br 0.78315(3) 0.05629(2) 0.37885(2) 0.02646(11) Uani 1 1 d . . . . .
Br2 Br 0.72022(3) 0.44545(3) 0.11646(2) 0.03065(11) Uani 1 1 d . . . . .
C1 C 0.5583(7) 0.0004(10) 0.1643(9) 0.063(5) Uani 0.5 1 d D . P B 1
H1A H 0.565384 0.016740 0.206394 0.075 Uiso 0.5 1 calc R U P B 1
H1B H 0.539498 -0.048946 0.156982 0.075 Uiso 0.5 1 calc R U P B 1
C2 C 0.5052(6) 0.0191(6) 0.1377(6) 0.044(2) Uani 0.5 1 d D . P B 1
H2A H 0.497665 0.001565 0.095737 0.052 Uiso 0.5 1 calc R U P B 1
H2B H 0.459954 -0.003079 0.153888 0.052 Uiso 0.5 1 calc R U P B 1
C3 C 0.5280(8) 0.0944(6) 0.1482(8) 0.067(3) Uani 0.5 1 d D . P B 1
H3A H 0.524686 0.110306 0.188622 0.100 Uiso 0.5 1 calc R U P B 1
H3B H 0.497597 0.103361 0.123627 0.100 Uiso 0.5 1 calc R U P B 1
H3C H 0.576492 0.117711 0.139076 0.100 Uiso 0.5 1 calc R U P B 1
C1B C 0.5645(9) 0.0262(11) 0.1670(8) 0.063(5) Uani 0.5 1 d D . P B 2
H1B1 H 0.576936 0.053292 0.206426 0.075 Uiso 0.5 1 calc R U P B 2
H1B2 H 0.530625 -0.020510 0.168096 0.075 Uiso 0.5 1 calc R U P B 2
C2B C 0.5364(6) 0.0566(7) 0.1257(5) 0.044(2) Uani 0.5 1 d D . P B 2
H2B1 H 0.571435 0.102508 0.123367 0.052 Uiso 0.5 1 calc R U P B 2
H2B2 H 0.522726 0.028516 0.086637 0.052 Uiso 0.5 1 calc R U P B 2
C3B C 0.4731(7) 0.0569(8) 0.1544(8) 0.067(3) Uani 0.5 1 d D . P B 2
H3B1 H 0.442032 0.011621 0.160076 0.100 Uiso 0.5 1 calc R U P B 2
H3B2 H 0.447956 0.071506 0.129895 0.100 Uiso 0.5 1 calc R U P B 2
H3B3 H 0.488662 0.087615 0.191726 0.100 Uiso 0.5 1 calc R U P B 2
C4 C 0.7976(3) 0.0594(3) 0.0992(3) 0.0476(15) Uani 1 1 d . . . . .
H4A H 0.831691 0.064085 0.130072 0.057 Uiso 1 1 calc R U . . .
H4B H 0.804457 0.104730 0.095867 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8085(4) 0.0247(4) 0.0435(3) 0.0615(19) Uani 1 1 d . . . . .
H5A H 0.773531 0.020097 0.013405 0.074 Uiso 1 1 calc R U . . .
H5B H 0.855369 0.053204 0.032513 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8032(5) -0.0426(4) 0.0441(4) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.839451 -0.038489 0.072144 0.120 Uiso 1 1 calc R U . . .
H6B H 0.809752 -0.062138 0.005832 0.120 Uiso 1 1 calc R U . . .
H6C H 0.757047 -0.071447 0.054836 0.120 Uiso 1 1 calc R U . . .
C7 C 1.0951(3) 0.3528(3) 0.3634(3) 0.0499(16) Uani 1 1 d D . . . .
H7A H 1.075766 0.348249 0.323911 0.060 Uiso 1 1 calc R U . . .
H7B H 1.146685 0.376832 0.365189 0.060 Uiso 1 1 calc R U . . .
C8 C 1.0687(6) 0.3909(4) 0.4055(4) 0.100(3) Uani 1 1 d D . . . .
H8A H 1.083394 0.435800 0.396224 0.120 Uiso 1 1 calc R U . . .
H8B H 1.016964 0.367622 0.401385 0.120 Uiso 1 1 calc R U . . .
C9 C 1.0933(8) 0.3990(4) 0.4651(4) 0.142(6) Uani 1 1 d D . . . .
H9A H 1.081165 0.354913 0.474212 0.214 Uiso 1 1 calc R U . . .
H9B H 1.071184 0.421348 0.490590 0.214 Uiso 1 1 calc R U . . .
H9C H 1.144196 0.426101 0.470637 0.214 Uiso 1 1 calc R U . . .
C10 C 1.1084(3) 0.1965(4) 0.2732(3) 0.0520(17) Uani 1 1 d . . . . .
H10A H 1.093065 0.148279 0.271910 0.062 Uiso 1 1 calc R U . . .
H10B H 1.143526 0.222378 0.306643 0.062 Uiso 1 1 calc R U . . .
C11 C 1.1396(4) 0.2159(4) 0.2182(3) 0.0574(19) Uani 1 1 d . . . . .
H11A H 1.176326 0.201104 0.211101 0.069 Uiso 1 1 calc R U . . .
H11B H 1.102682 0.192330 0.185740 0.069 Uiso 1 1 calc R U . . .
C12 C 1.1706(5) 0.2897(4) 0.2199(4) 0.086(3) Uani 1 1 d . . . . .
H12A H 1.133363 0.303783 0.222001 0.129 Uiso 1 1 calc R U . . .
H12B H 1.194232 0.300050 0.185127 0.129 Uiso 1 1 calc R U . . .
H12C H 1.204390 0.313645 0.253835 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8575(4) -0.1997(3) 0.2121(3) 0.0532(17) Uani 1 1 d . . . . .
H13A H 0.870412 -0.232671 0.224522 0.064 Uiso 1 1 calc R U . . .
H13B H 0.805892 -0.219198 0.207929 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8845(5) -0.1862(4) 0.1567(3) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.935942 -0.158990 0.162513 0.083 Uiso 1 1 calc R U . . .
H14B H 0.874307 -0.229084 0.130680 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8538(6) -0.1508(5) 0.1296(4) 0.088(3) Uani 1 1 d . . . . .
H15A H 0.804488 -0.180935 0.116912 0.132 Uiso 1 1 calc R U . . .
H15B H 0.878867 -0.135933 0.096355 0.132 Uiso 1 1 calc R U . . .
H15C H 0.857457 -0.111916 0.157351 0.132 Uiso 1 1 calc R U . . .
C16 C 0.8807(4) -0.2003(4) 0.3700(4) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.920566 -0.192774 0.346457 0.075 Uiso 1 1 calc R U . . .
H16B H 0.897733 -0.165998 0.405785 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8546(5) -0.2646(4) 0.3837(4) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.839492 -0.298631 0.347662 0.095 Uiso 1 1 calc R U . . .
H17B H 0.813207 -0.272844 0.405378 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9088(5) -0.2723(4) 0.4191(4) 0.082(3) Uani 1 1 d . . . . .
H18A H 0.953407 -0.254708 0.402084 0.123 Uiso 1 1 calc R U . . .
H18B H 0.893037 -0.319791 0.419762 0.123 Uiso 1 1 calc R U . . .
H18C H 0.914836 -0.247451 0.458512 0.123 Uiso 1 1 calc R U . . .
C19 C 0.4354(3) -0.0805(4) 0.4167(3) 0.0454(15) Uani 1 1 d . . . . .
H19A H 0.460860 -0.032209 0.433648 0.055 Uiso 1 1 calc R U . . .
H19B H 0.421597 -0.105792 0.448322 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3717(3) -0.0944(4) 0.3791(3) 0.0582(19) Uani 1 1 d . . . . .
H20A H 0.342942 -0.076970 0.402076 0.070 Uiso 1 1 calc R U . . .
H20B H 0.386905 -0.069549 0.347325 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3269(3) -0.1671(4) 0.3539(3) 0.065(2) Uani 1 1 d . . . . .
H21A H 0.354716 -0.184911 0.330830 0.098 Uiso 1 1 calc R U . . .
H21B H 0.287267 -0.171834 0.329487 0.098 Uiso 1 1 calc R U . . .
H21C H 0.309582 -0.191944 0.384996 0.098 Uiso 1 1 calc R U . . .
C22 C 0.4668(4) -0.2328(4) 0.4119(4) 0.084(3) Uani 1 1 d D . . . .
H22A H 0.482941 -0.245799 0.375001 0.100 Uiso 1 1 calc R U . C 1
H22B H 0.419147 -0.237308 0.404950 0.100 Uiso 1 1 calc R U . C 1
C23 C 0.4694(8) -0.2732(8) 0.4551(7) 0.083(3) Uani 0.5 1 d D . P D 1
H23A H 0.430864 -0.319253 0.445231 0.100 Uiso 0.5 1 calc R U P D 1
H23B H 0.464677 -0.252426 0.494055 0.100 Uiso 0.5 1 calc R U P D 1
C24 C 0.5397(9) -0.2746(11) 0.4535(9) 0.095(4) Uani 0.5 1 d D U P D 1
H24A H 0.548216 -0.285990 0.413469 0.142 Uiso 0.5 1 calc R U P D 1
H24B H 0.539405 -0.308261 0.474567 0.142 Uiso 0.5 1 calc R U P D 1
H24C H 0.576836 -0.230516 0.471358 0.142 Uiso 0.5 1 calc R U P D 1
C23B C 0.4171(7) -0.2812(8) 0.4437(7) 0.083(3) Uani 0.5 1 d D . P D 2
H23C H 0.387520 -0.324301 0.417714 0.100 Uiso 0.5 1 calc R U P D 2
H23D H 0.386640 -0.263526 0.463616 0.100 Uiso 0.5 1 calc R U P D 2
C24B C 0.4644(10) -0.2892(10) 0.4866(7) 0.095(4) Uani 0.5 1 d D U P D 2
H24D H 0.503068 -0.293217 0.467332 0.142 Uiso 0.5 1 calc R U P D 2
H24E H 0.437527 -0.329635 0.502191 0.142 Uiso 0.5 1 calc R U P D 2
H24F H 0.483206 -0.250094 0.518061 0.142 Uiso 0.5 1 calc R U P D 2
C25 C 0.6471(4) 0.2974(4) 0.3958(3) 0.0602(19) Uani 1 1 d . . . . .
H25A H 0.689838 0.317724 0.375965 0.072 Uiso 1 1 calc R U . . .
H25B H 0.644824 0.333124 0.424866 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5844(4) 0.2667(4) 0.3535(4) 0.071(2) Uani 1 1 d . . . . .
H26A H 0.579232 0.302456 0.338341 0.085 Uiso 1 1 calc R U . . .
H26B H 0.542251 0.243135 0.373032 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5896(4) 0.2177(4) 0.3040(4) 0.076(2) Uani 1 1 d . . . . .
H27A H 0.630478 0.241207 0.283784 0.113 Uiso 1 1 calc R U . . .
H27B H 0.547237 0.198224 0.277267 0.113 Uiso 1 1 calc R U . . .
H27C H 0.594364 0.182087 0.318774 0.113 Uiso 1 1 calc R U . . .
C28 C 0.7843(7) 0.3409(5) 0.5366(4) 0.040(2) Uani 0.5 1 d D . P E 1
H28A H 0.786198 0.306618 0.556314 0.048 Uiso 0.5 1 calc R U P E 1
H28B H 0.744067 0.348599 0.549199 0.048 Uiso 0.5 1 calc R U P E 1
C29 C 0.8516(7) 0.4058(8) 0.5532(5) 0.049(2) Uani 0.5 1 d D . P E 1
H29A H 0.849841 0.440181 0.533537 0.059 Uiso 0.5 1 calc R U P E 1
H29B H 0.891916 0.398185 0.541038 0.059 Uiso 0.5 1 calc R U P E 1
C30 C 0.8606(7) 0.4304(6) 0.6183(5) 0.047(2) Uani 0.5 1 d D . P E 1
H30A H 0.824592 0.444502 0.629458 0.070 Uiso 0.5 1 calc R U P E 1
H30B H 0.906945 0.468313 0.629491 0.070 Uiso 0.5 1 calc R U P E 1
H30C H 0.855956 0.394047 0.637696 0.070 Uiso 0.5 1 calc R U P E 1
C28B C 0.7445(7) 0.3401(6) 0.5258(4) 0.040(2) Uani 0.5 1 d D . P E 2
H28C H 0.736654 0.378835 0.521100 0.048 Uiso 0.5 1 calc R U P E 2
H28D H 0.700085 0.303743 0.533707 0.048 Uiso 0.5 1 calc R U P E 2
C29B C 0.8014(6) 0.3593(6) 0.5721(6) 0.049(2) Uani 0.5 1 d D . P E 2
H29C H 0.807211 0.319239 0.575726 0.059 Uiso 0.5 1 calc R U P E 2
H29D H 0.787401 0.375153 0.609080 0.059 Uiso 0.5 1 calc R U P E 2
C30B C 0.8699(7) 0.4128(9) 0.5611(7) 0.047(2) Uani 0.5 1 d D . P E 2
H30D H 0.887939 0.395004 0.528063 0.070 Uiso 0.5 1 calc R U P E 2
H30E H 0.903292 0.427777 0.595104 0.070 Uiso 0.5 1 calc R U P E 2
H30F H 0.863455 0.450704 0.552926 0.070 Uiso 0.5 1 calc R U P E 2
C31 C 0.8914(3) -0.0302(3) 0.6109(2) 0.0368(13) Uani 1 1 d . . . . .
H31A H 0.876504 -0.074364 0.585365 0.044 Uiso 1 1 calc R U . . .
H31B H 0.939229 -0.000153 0.602802 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8921(3) -0.0377(4) 0.6711(3) 0.0491(15) Uani 1 1 d . . . . .
H32A H 0.911547 0.007313 0.695937 0.059 Uiso 1 1 calc R U . . .
H32B H 0.924212 -0.057193 0.677395 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8231(4) -0.0800(4) 0.6901(3) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.792269 -0.058809 0.688251 0.096 Uiso 1 1 calc R U . . .
H33B H 0.829440 -0.084905 0.729737 0.096 Uiso 1 1 calc R U . . .
H33C H 0.802140 -0.124260 0.664882 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8927(3) 0.1316(3) 0.6846(2) 0.0352(12) Uani 1 1 d . . . . .
H34A H 0.862422 0.087513 0.694180 0.042 Uiso 1 1 calc R U . . .
H34B H 0.864877 0.156622 0.684018 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9555(3) 0.1703(3) 0.7286(2) 0.0430(14) Uani 1 1 d . . . . .
H35A H 0.985230 0.214395 0.718852 0.052 Uiso 1 1 calc R U . . .
H35B H 0.983610 0.145465 0.728182 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9308(4) 0.1799(4) 0.7886(3) 0.0595(19) Uani 1 1 d . . . . .
H36A H 0.906562 0.207916 0.789773 0.089 Uiso 1 1 calc R U . . .
H36B H 0.971273 0.201803 0.817414 0.089 Uiso 1 1 calc R U . . .
H36C H 0.898750 0.136258 0.796939 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8902(3) 0.0390(2) 0.2266(2) 0.0245(10) Uani 1 1 d . . . . .
C38 C 0.9301(3) 0.0359(3) 0.1975(2) 0.0346(12) Uani 1 1 d . . . . .
C39 C 0.9831(3) 0.0295(3) 0.1618(3) 0.0385(12) Uani 1 1 d . . . . .
C40 C 1.0251(4) 0.0038(4) 0.1820(3) 0.0566(17) Uani 1 1 d . . . . .
H40 H 1.019509 -0.008858 0.218476 0.068 Uiso 1 1 calc R U . . .
C41 C 1.0749(4) -0.0032(4) 0.1487(4) 0.072(2) Uani 1 1 d . . . . .
H41 H 1.103706 -0.020534 0.162612 0.086 Uiso 1 1 calc R U . . .
C42 C 1.0832(4) 0.0142(4) 0.0971(4) 0.074(2) Uani 1 1 d . . . . .
H42 H 1.118470 0.009917 0.075248 0.089 Uiso 1 1 calc R U . . .
C43 C 1.0414(5) 0.0381(4) 0.0755(3) 0.071(2) Uani 1 1 d . . . . .
H43 H 1.046422 0.048476 0.038175 0.085 Uiso 1 1 calc R U . . .
C44 C 0.9916(4) 0.0471(4) 0.1083(3) 0.0577(17) Uani 1 1 d . . . . .
H44 H 0.963742 0.065237 0.094132 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5875(3) 0.0534(3) 0.3288(2) 0.0275(11) Uani 1 1 d . . . . .
C46 C 0.5354(3) 0.0604(3) 0.3373(2) 0.0297(11) Uani 1 1 d . . . . .
C47 C 0.4749(3) 0.0706(3) 0.3483(2) 0.0340(12) Uani 1 1 d . . . . .
C48 C 0.4694(3) 0.1015(3) 0.4027(2) 0.0351(12) Uani 1 1 d . . . . .
H48 H 0.506128 0.116410 0.432333 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4106(3) 0.1105(3) 0.4139(3) 0.0425(14) Uani 1 1 d . . . . .
H49 H 0.407202 0.131779 0.451025 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3571(3) 0.0887(4) 0.3714(3) 0.0527(17) Uani 1 1 d . . . . .
H50 H 0.316357 0.094052 0.379567 0.063 Uiso 1 1 calc R U . . .
C51 C 0.3619(3) 0.0594(4) 0.3175(3) 0.0568(18) Uani 1 1 d . . . . .
H51 H 0.324957 0.045121 0.288228 0.068 Uiso 1 1 calc R U . . .
C52 C 0.4206(3) 0.0504(3) 0.3052(3) 0.0464(15) Uani 1 1 d . . . . .
H52 H 0.423921 0.030455 0.267495 0.056 Uiso 1 1 calc R U . . .
C53 C 0.9085(3) 0.2419(3) 0.4962(2) 0.0308(11) Uani 1 1 d . . . . .
C54 C 0.9190(3) 0.2698(3) 0.5445(2) 0.0302(11) Uani 1 1 d . . . . .
C55 C 0.9318(3) 0.3038(3) 0.6034(2) 0.0297(11) Uani 1 1 d . . . . .
C56 C 0.8851(3) 0.2753(3) 0.6427(2) 0.0395(13) Uani 1 1 d . . . . .
H56 H 0.844350 0.234141 0.630386 0.047 Uiso 1 1 calc R U . . .
C57 C 0.8979(4) 0.3069(3) 0.6996(3) 0.0497(16) Uani 1 1 d . . . . .
H57 H 0.866364 0.286616 0.726363 0.060 Uiso 1 1 calc R U . . .
C58 C 0.9556(3) 0.3671(3) 0.7180(3) 0.0428(14) Uani 1 1 d . . . . .
H58 H 0.963907 0.388511 0.757311 0.051 Uiso 1 1 calc R U . . .
C59 C 1.0013(3) 0.3963(3) 0.6790(2) 0.0402(13) Uani 1 1 d . . . . .
H59 H 1.040941 0.438293 0.691720 0.048 Uiso 1 1 calc R U . . .
C60 C 0.9906(3) 0.3658(3) 0.6224(2) 0.0353(12) Uani 1 1 d . . . . .
H60 H 1.022636 0.386457 0.596045 0.042 Uiso 1 1 calc R U . . .
C61 C 0.7451(3) -0.1115(3) 0.4650(2) 0.0318(11) Uani 1 1 d . . . . .
C62 C 0.7439(3) -0.1504(3) 0.4925(3) 0.0368(12) Uani 1 1 d . . . . .
C63 C 0.7417(4) -0.1984(3) 0.5265(3) 0.0501(15) Uani 1 1 d . . . . .
C64 C 0.7978(4) -0.2127(4) 0.5316(3) 0.066(2) Uani 1 1 d . . . . .
H64 H 0.838206 -0.190607 0.512593 0.079 Uiso 1 1 calc R U . . .
C65 C 0.7959(6) -0.2583(5) 0.5638(5) 0.098(3) Uani 1 1 d . . . . .
H65 H 0.835088 -0.266933 0.567750 0.118 Uiso 1 1 calc R U . . .
C66 C 0.7380(7) -0.2907(5) 0.5896(6) 0.114(4) Uani 1 1 d . . . . .
H66 H 0.735969 -0.323855 0.610121 0.137 Uiso 1 1 calc R U . . .
C67 C 0.6812(6) -0.2770(5) 0.5872(5) 0.103(3) Uani 1 1 d . . . . .
H67 H 0.641577 -0.299096 0.607007 0.123 Uiso 1 1 calc R U . . .
C68 C 0.6834(5) -0.2301(4) 0.5553(4) 0.071(2) Uani 1 1 d . . . . .
H68 H 0.645104 -0.219835 0.553228 0.085 Uiso 1 1 calc R U . . .
C69 C 1.0200(4) 0.7151(4) 0.0311(3) 0.0589(19) Uani 1 1 d . . . . .
H69A H 0.990664 0.699221 -0.005920 0.071 Uiso 1 1 calc R U . . .
H69B H 1.050333 0.692480 0.029655 0.071 Uiso 1 1 calc R U . . .
C70 C 1.0641(4) 0.7892(4) 0.0403(3) 0.0583(17) Uani 1 1 d . . . . .
H70A H 1.092456 0.804428 0.077720 0.070 Uiso 1 1 calc R U . . .
H70B H 1.096690 0.799281 0.009912 0.070 Uiso 1 1 calc R U . . .
C71 C 1.0232(4) 0.8279(4) 0.0394(4) 0.069(2) Uani 1 1 d . . . . .
H71A H 0.995278 0.813524 0.002339 0.103 Uiso 1 1 calc R U . . .
H71B H 1.055346 0.875713 0.045057 0.103 Uiso 1 1 calc R U . . .
H71C H 0.992121 0.819717 0.070392 0.103 Uiso 1 1 calc R U . . .
C72 C 1.0693(3) 0.6090(3) 0.1095(2) 0.0368(12) Uani 1 1 d . . . . .
H72A H 1.077471 0.614739 0.069321 0.044 Uiso 1 1 calc R U . . .
H72B H 1.043712 0.560564 0.109713 0.044 Uiso 1 1 calc R U . . .
C73 C 1.1374(3) 0.6393(3) 0.1457(3) 0.0441(14) Uani 1 1 d . . . . .
H73A H 1.163291 0.613302 0.132767 0.053 Uiso 1 1 calc R U . . .
H73B H 1.127935 0.635357 0.186064 0.053 Uiso 1 1 calc R U . . .
C74 C 1.1827(3) 0.7113(4) 0.1437(3) 0.0606(19) Uani 1 1 d . . . . .
H74A H 1.194702 0.715387 0.104314 0.091 Uiso 1 1 calc R U . . .
H74B H 1.225559 0.728139 0.169317 0.091 Uiso 1 1 calc R U . . .
H74C H 1.157423 0.737415 0.156235 0.091 Uiso 1 1 calc R U . . .
C75 C 0.8512(3) 0.4386(3) 0.3938(2) 0.0379(13) Uani 1 1 d . . . . .
H75A H 0.811006 0.394132 0.380199 0.045 Uiso 1 1 calc R U . . .
H75B H 0.847586 0.454121 0.434671 0.045 Uiso 1 1 calc R U . . .
C76 C 0.9185(3) 0.4336(3) 0.3874(3) 0.0478(15) Uani 1 1 d . . . . .
H76A H 0.922350 0.406185 0.414216 0.057 Uiso 1 1 calc R U . . .
H76B H 0.958169 0.478979 0.398318 0.057 Uiso 1 1 calc R U . . .
C77 C 0.9240(4) 0.4027(4) 0.3264(3) 0.0601(18) Uani 1 1 d . . . . .
H77A H 0.884285 0.358265 0.314933 0.090 Uiso 1 1 calc R U . . .
H77B H 0.967702 0.398768 0.324991 0.090 Uiso 1 1 calc R U . . .
H77C H 0.923531 0.431367 0.299942 0.090 Uiso 1 1 calc R U . . .
C78 C 0.7458(4) 0.5274(4) 0.4230(3) 0.081(3) Uani 1 1 d D . . . .
H78A H 0.796256 0.558303 0.424953 0.097 Uiso 1 1 calc R U . F 1
H78B H 0.736097 0.511442 0.459757 0.097 Uiso 1 1 calc R U . F 1
C79 C 0.7026(8) 0.5640(8) 0.4133(6) 0.085(3) Uani 0.5 1 d D . P G 1
H79A H 0.653009 0.530888 0.403073 0.102 Uiso 0.5 1 calc R U P G 1
H79B H 0.719085 0.587039 0.380534 0.102 Uiso 0.5 1 calc R U P G 1
C80 C 0.7079(14) 0.6155(10) 0.4665(9) 0.144(8) Uani 0.5 1 d D . P G 1
H80A H 0.686901 0.592377 0.497884 0.215 Uiso 0.5 1 calc R U P G 1
H80B H 0.683005 0.640429 0.457359 0.215 Uiso 0.5 1 calc R U P G 1
H80C H 0.757170 0.646618 0.478375 0.215 Uiso 0.5 1 calc R U P G 1
C79B C 0.6986(7) 0.5456(8) 0.4590(7) 0.085(3) Uani 0.5 1 d D . P G 2
H79C H 0.692518 0.582558 0.447192 0.102 Uiso 0.5 1 calc R U P G 2
H79D H 0.716034 0.558433 0.500219 0.102 Uiso 0.5 1 calc R U P G 2
C80B C 0.6301(7) 0.4796(9) 0.4467(11) 0.144(8) Uani 0.5 1 d D . P G 2
H80D H 0.596758 0.484298 0.421544 0.215 Uiso 0.5 1 calc R U P G 2
H80E H 0.610105 0.469546 0.482950 0.215 Uiso 0.5 1 calc R U P G 2
H80F H 0.639883 0.443135 0.427771 0.215 Uiso 0.5 1 calc R U P G 2
C81 C 0.7399(3) 0.1719(3) 0.0060(2) 0.0351(12) Uani 1 1 d . . . . .
H81A H 0.751887 0.151794 -0.030069 0.042 Uiso 1 1 calc R U . . .
H81B H 0.723041 0.203590 -0.003119 0.042 Uiso 1 1 calc R U . . .
C82 C 0.6834(3) 0.1181(3) 0.0302(3) 0.0441(14) Uani 1 1 d . . . . .
H82A H 0.674156 0.137925 0.067770 0.053 Uiso 1 1 calc R U . . .
H82B H 0.699330 0.084866 0.036787 0.053 Uiso 1 1 calc R U . . .
C83 C 0.6160(3) 0.0829(3) -0.0095(3) 0.0575(18) Uani 1 1 d . . . . .
H83A H 0.598576 0.115115 -0.014378 0.086 Uiso 1 1 calc R U . . .
H83B H 0.581000 0.046968 0.007278 0.086 Uiso 1 1 calc R U . . .
H83C H 0.625084 0.063852 -0.047004 0.086 Uiso 1 1 calc R U . . .
C84 C 0.9055(3) 0.2786(3) 0.1671(2) 0.0404(14) Uani 1 1 d . . . . .
H84A H 0.866928 0.234078 0.168688 0.048 Uiso 1 1 calc R U . . .
H84B H 0.904746 0.311270 0.200222 0.048 Uiso 1 1 calc R U . . .
C85 C 0.9733(3) 0.2760(3) 0.1701(3) 0.0458(14) Uani 1 1 d . . . . .
H85A H 1.010276 0.317902 0.161279 0.055 Uiso 1 1 calc R U . . .
H85B H 0.984936 0.273436 0.209795 0.055 Uiso 1 1 calc R U . . .
C86 C 0.9727(6) 0.2191(6) 0.1304(5) 0.117(4) Uani 1 1 d . . . . .
H86A H 0.942381 0.209488 0.095424 0.175 Uiso 1 1 calc R U . . .
H86B H 0.954934 0.179874 0.148596 0.175 Uiso 1 1 calc R U . . .
H86C H 1.020289 0.229753 0.120349 0.175 Uiso 1 1 calc R U . . .
C87 C 0.6710(14) 0.3490(14) -0.1835(7) 0.048(4) Uani 0.5 1 d D . P H 1
H87A H 0.669413 0.304708 -0.183782 0.058 Uiso 0.5 1 calc R U P H 1
H87B H 0.720056 0.383673 -0.174037 0.058 Uiso 0.5 1 calc R U P H 1
C88 C 0.6434(11) 0.3509(10) -0.2421(6) 0.075(3) Uani 0.5 1 d D . P H 1
H88A H 0.652628 0.396942 -0.244957 0.090 Uiso 0.5 1 calc R U P H 1
H88B H 0.592534 0.321182 -0.249821 0.090 Uiso 0.5 1 calc R U P H 1
C89 C 0.6851(12) 0.3253(13) -0.2841(10) 0.106(6) Uani 0.5 1 d D . P H 1
H89A H 0.735017 0.356383 -0.276443 0.158 Uiso 0.5 1 calc R U P H 1
H89B H 0.669237 0.322617 -0.323767 0.158 Uiso 0.5 1 calc R U P H 1
H89C H 0.677373 0.280901 -0.278706 0.158 Uiso 0.5 1 calc R U P H 1
C87B C 0.6583(14) 0.3340(13) -0.1859(8) 0.048(4) Uani 0.5 1 d D . P H 2
H87C H 0.691795 0.321644 -0.168405 0.058 Uiso 0.5 1 calc R U P H 2
H87D H 0.621650 0.293325 -0.210618 0.058 Uiso 0.5 1 calc R U P H 2
C88B C 0.6948(11) 0.3854(9) -0.2204(7) 0.075(3) Uani 0.5 1 d D . P H 2
H88C H 0.730355 0.426729 -0.195562 0.090 Uiso 0.5 1 calc R U P H 2
H88D H 0.661088 0.396467 -0.239314 0.090 Uiso 0.5 1 calc R U P H 2
C89B C 0.7306(13) 0.3557(13) -0.2667(10) 0.106(6) Uani 0.5 1 d D . P H 2
H89D H 0.780733 0.386030 -0.263635 0.158 Uiso 0.5 1 calc R U P H 2
H89E H 0.709648 0.350770 -0.305170 0.158 Uiso 0.5 1 calc R U P H 2
H89F H 0.723729 0.311901 -0.260219 0.158 Uiso 0.5 1 calc R U P H 2
C90 C 0.6268(3) 0.5025(3) -0.1409(3) 0.0427(14) Uani 1 1 d . . . . .
H90A H 0.608342 0.522579 -0.109116 0.051 Uiso 1 1 calc R U . . .
H90B H 0.587858 0.460390 -0.161621 0.051 Uiso 1 1 calc R U . . .
C91 C 0.6581(3) 0.5500(4) -0.1812(3) 0.0481(15) Uani 1 1 d . . . . .
H91A H 0.674910 0.528836 -0.213488 0.058 Uiso 1 1 calc R U . . .
H91B H 0.698759 0.590827 -0.160611 0.058 Uiso 1 1 calc R U . . .
C92 C 0.6048(4) 0.5693(4) -0.2046(3) 0.062(2) Uani 1 1 d . . . . .
H92A H 0.564232 0.528873 -0.224513 0.092 Uiso 1 1 calc R U . . .
H92B H 0.626109 0.599239 -0.231663 0.092 Uiso 1 1 calc R U . . .
H92C H 0.589762 0.592162 -0.172809 0.092 Uiso 1 1 calc R U . . .
C93 C 0.5979(4) 0.6713(4) 0.0840(4) 0.076(3) Uani 1 1 d . . . . .
H93A H 0.589748 0.638674 0.047881 0.092 Uiso 1 1 calc R U . . .
H93B H 0.552583 0.660088 0.100463 0.092 Uiso 1 1 calc R U . . .
C94 C 0.6265(5) 0.7385(4) 0.0721(4) 0.086(3) Uani 1 1 d . . . . .
H94A H 0.592230 0.740153 0.045013 0.104 Uiso 1 1 calc R U . . .
H94B H 0.669203 0.746684 0.052186 0.104 Uiso 1 1 calc R U . . .
C95 C 0.6447(6) 0.7943(4) 0.1221(4) 0.094(3) Uani 1 1 d . . . . .
H95A H 0.602592 0.788353 0.141473 0.141 Uiso 1 1 calc R U . . .
H95B H 0.663823 0.836923 0.108857 0.141 Uiso 1 1 calc R U . . .
H95C H 0.679581 0.794361 0.149111 0.141 Uiso 1 1 calc R U . . .
C96 C 0.5940(8) 0.6812(6) 0.2442(4) 0.088(3) Uani 0.8 1 d D U P I 1
H96A H 0.584002 0.712952 0.226441 0.106 Uiso 0.8 1 calc R U P I 1
H96B H 0.644535 0.701932 0.256666 0.106 Uiso 0.8 1 calc R U P I 1
C97 C 0.5496(8) 0.6620(9) 0.2957(6) 0.140(4) Uani 0.8 1 d D U P I 1
H97A H 0.548048 0.701073 0.320261 0.168 Uiso 0.8 1 calc R U P I 1
H97B H 0.501526 0.626368 0.283178 0.168 Uiso 0.8 1 calc R U P I 1
C98 C 0.5950(10) 0.6363(10) 0.3255(7) 0.170(6) Uani 0.8 1 d D U P I 1
H98A H 0.624808 0.626738 0.298027 0.255 Uiso 0.8 1 calc R U P I 1
H98B H 0.564436 0.595370 0.338962 0.255 Uiso 0.8 1 calc R U P I 1
H98C H 0.624309 0.670633 0.358327 0.255 Uiso 0.8 1 calc R U P I 1
C96B C 0.594(3) 0.671(2) 0.2568(18) 0.088(3) Uani 0.2 1 d D U P I 2
H96C H 0.640203 0.708595 0.255268 0.106 Uiso 0.2 1 calc R U P I 2
H96D H 0.593913 0.652861 0.292069 0.106 Uiso 0.2 1 calc R U P I 2
C97B C 0.532(3) 0.690(3) 0.251(3) 0.140(4) Uani 0.2 1 d D U P I 2
H97C H 0.551629 0.736285 0.273613 0.168 Uiso 0.2 1 calc R U P I 2
H97D H 0.530934 0.695172 0.210314 0.168 Uiso 0.2 1 calc R U P I 2
C98B C 0.453(3) 0.661(4) 0.262(3) 0.170(6) Uani 0.2 1 d D U P I 2
H98D H 0.434384 0.691031 0.251884 0.255 Uiso 0.2 1 calc R U P I 2
H98E H 0.427296 0.616759 0.237943 0.255 Uiso 0.2 1 calc R U P I 2
H98F H 0.448383 0.658651 0.302442 0.255 Uiso 0.2 1 calc R U P I 2
C99 C 0.4137(4) 0.2042(4) 0.2132(3) 0.066(2) Uani 1 1 d D . . . .
H99A H 0.453990 0.218660 0.241879 0.079 Uiso 1 1 calc R U . J 1
H99B H 0.403474 0.159243 0.191251 0.079 Uiso 1 1 calc R U . J 1
C100 C 0.3500(7) 0.2007(7) 0.2440(7) 0.069(3) Uani 0.5 1 d D U P K 1
H10C H 0.307679 0.176320 0.216424 0.082 Uiso 0.5 1 calc R U P K 1
H10D H 0.344025 0.175233 0.275154 0.082 Uiso 0.5 1 calc R U P K 1
C101 C 0.3568(11) 0.2695(8) 0.2694(8) 0.084(4) Uani 0.5 1 d D U P K 1
H10E H 0.401816 0.296176 0.292470 0.126 Uiso 0.5 1 calc R U P K 1
H10F H 0.318766 0.264922 0.293753 0.126 Uiso 0.5 1 calc R U P K 1
H10G H 0.354092 0.291906 0.238234 0.126 Uiso 0.5 1 calc R U P K 1
C00B C 0.3874(8) 0.2325(9) 0.2662(5) 0.069(3) Uani 0.5 1 d D U P K 2
H00A H 0.419251 0.280517 0.280318 0.082 Uiso 0.5 1 calc R U P K 2
H00B H 0.384219 0.207926 0.297629 0.082 Uiso 0.5 1 calc R U P K 2
C01B C 0.3140(8) 0.2228(10) 0.2455(8) 0.084(4) Uani 0.5 1 d D U P K 2
H01A H 0.318141 0.247072 0.214233 0.126 Uiso 0.5 1 calc R U P K 2
H01B H 0.294230 0.240082 0.277532 0.126 Uiso 0.5 1 calc R U P K 2
H01C H 0.283287 0.175033 0.231679 0.126 Uiso 0.5 1 calc R U P K 2
C102 C 0.3920(3) 0.1561(3) 0.0495(3) 0.0563(18) Uani 1 1 d D . . . .
H10H H 0.392428 0.188548 0.026317 0.068 Uiso 1 1 calc R U . L 1
H10I H 0.351665 0.145267 0.072949 0.068 Uiso 1 1 calc R U . L 1
C103 C 0.3853(7) 0.0923(5) 0.0099(5) 0.056(2) Uani 0.5 1 d D U P M 1
H10J H 0.337883 0.066288 -0.010457 0.067 Uiso 0.5 1 calc R U P M 1
H10K H 0.395374 0.063709 0.031944 0.067 Uiso 0.5 1 calc R U P M 1
C104 C 0.4404(8) 0.1189(9) -0.0323(6) 0.060(3) Uani 0.5 1 d D . P M 1
H10L H 0.433712 0.152481 -0.048968 0.091 Uiso 0.5 1 calc R U P M 1
H10M H 0.435436 0.081792 -0.062980 0.091 Uiso 0.5 1 calc R U P M 1
H10N H 0.487201 0.139231 -0.011866 0.091 Uiso 0.5 1 calc R U P M 1
C03B C 0.4154(7) 0.1424(7) -0.0114(5) 0.056(2) Uani 0.5 1 d D U P M 2
H03A H 0.374839 0.125362 -0.040391 0.067 Uiso 0.5 1 calc R U P M 2
H03B H 0.451471 0.184967 -0.019881 0.067 Uiso 0.5 1 calc R U P M 2
C04B C 0.4447(9) 0.0919(8) -0.0165(7) 0.060(3) Uani 0.5 1 d D . P M 2
H04A H 0.490159 0.112247 0.006162 0.091 Uiso 0.5 1 calc R U P M 2
H04B H 0.450466 0.078602 -0.056917 0.091 Uiso 0.5 1 calc R U P M 2
H04C H 0.412394 0.052425 -0.002061 0.091 Uiso 0.5 1 calc R U P M 2
C105 C 0.9151(3) 0.4695(2) 0.1852(2) 0.0262(10) Uani 1 1 d . . . . .
C106 C 0.9687(3) 0.4658(3) 0.1824(2) 0.0298(11) Uani 1 1 d . . . . .
C107 C 1.0332(3) 0.4598(3) 0.1793(3) 0.0394(13) Uani 1 1 d . . . . .
C108 C 1.0513(3) 0.4375(3) 0.1259(3) 0.0486(15) Uani 1 1 d . . . . .
H108 H 1.021601 0.427014 0.091943 0.058 Uiso 1 1 calc R U . . .
C109 C 1.1120(4) 0.4307(4) 0.1227(4) 0.069(2) Uani 1 1 d . . . . .
H109 H 1.124634 0.416250 0.086513 0.083 Uiso 1 1 calc R U . . .
C110 C 1.1534(4) 0.4444(5) 0.1707(5) 0.082(2) Uani 1 1 d . . . . .
H110 H 1.194787 0.438936 0.167715 0.098 Uiso 1 1 calc R U . . .
C111 C 1.1380(4) 0.4662(5) 0.2242(5) 0.084(2) Uani 1 1 d . . . . .
H111 H 1.168297 0.475731 0.257592 0.101 Uiso 1 1 calc R U . . .
C112 C 1.0761(3) 0.4741(4) 0.2284(4) 0.0607(18) Uani 1 1 d . . . . .
H112 H 1.064232 0.489045 0.264782 0.073 Uiso 1 1 calc R U . . .
C113 C 0.7518(3) 0.6074(3) 0.0290(3) 0.0439(14) Uani 1 1 d . . . . .
C114 C 0.7541(3) 0.6466(3) 0.0013(3) 0.0428(14) Uani 1 1 d . . . . .
C115 C 0.7600(3) 0.6964(3) -0.0310(3) 0.0433(14) Uani 1 1 d . . . . .
C116 C 0.8242(4) 0.7490(5) -0.0332(4) 0.090(3) Uani 1 1 d . . . . .
H116 H 0.864507 0.751064 -0.014183 0.107 Uiso 1 1 calc R U . . .
C117 C 0.8311(5) 0.7987(5) -0.0624(5) 0.103(4) Uani 1 1 d . . . . .
H117 H 0.875800 0.834986 -0.063097 0.124 Uiso 1 1 calc R U . . .
C118 C 0.7732(5) 0.7957(4) -0.0904(4) 0.077(2) Uani 1 1 d . . . . .
H118 H 0.777773 0.830564 -0.109655 0.092 Uiso 1 1 calc R U . . .
C119 C 0.7098(4) 0.7433(4) -0.0909(3) 0.0567(17) Uani 1 1 d . . . . .
H119 H 0.670233 0.740621 -0.111598 0.068 Uiso 1 1 calc R U . . .
C120 C 0.7026(3) 0.6937(3) -0.0611(3) 0.0465(15) Uani 1 1 d . . . . .
H120 H 0.657804 0.657256 -0.061143 0.056 Uiso 1 1 calc R U . . .
C121 C 0.6271(3) 0.2606(3) -0.0071(2) 0.0288(11) Uani 1 1 d . . . . .
C122 C 0.6145(3) 0.2320(3) -0.0557(2) 0.0307(11) Uani 1 1 d . . . . .
C123 C 0.5951(3) 0.1967(3) -0.1142(2) 0.0343(12) Uani 1 1 d . . . . .
C124 C 0.5399(3) 0.1970(3) -0.1458(3) 0.0449(14) Uani 1 1 d . . . . .
H124 H 0.514336 0.218895 -0.127845 0.054 Uiso 1 1 calc R U . . .
C125 C 0.5224(4) 0.1660(4) -0.2026(3) 0.0580(18) Uani 1 1 d . . . . .
H125 H 0.485488 0.167110 -0.224058 0.070 Uiso 1 1 calc R U . . .
C126 C 0.5584(4) 0.1334(4) -0.2282(3) 0.0613(19) Uani 1 1 d . . . . .
H126 H 0.545905 0.111877 -0.267412 0.074 Uiso 1 1 calc R U . . .
C127 C 0.6126(4) 0.1311(3) -0.1982(3) 0.0551(17) Uani 1 1 d . . . . .
H127 H 0.636705 0.107826 -0.216527 0.066 Uiso 1 1 calc R U . . .
C128 C 0.6312(3) 0.1632(3) -0.1410(2) 0.0417(13) Uani 1 1 d . . . . .
H128 H 0.668673 0.162404 -0.120081 0.050 Uiso 1 1 calc R U . . .
C129 C 0.5770(5) 0.4393(4) 0.2583(4) 0.032(2) Uani 0.8 1 d . . P A 1
C130 C 0.5516(4) 0.4364(4) 0.3008(3) 0.0410(15) Uani 0.8 1 d . . P A 1
C131 C 0.5218(4) 0.4308(4) 0.3544(3) 0.0442(16) Uani 0.8 1 d . . P A 1
C132 C 0.4655(5) 0.4457(6) 0.3674(4) 0.063(2) Uani 0.8 1 d . . P A 1
H132 H 0.444358 0.458179 0.339381 0.076 Uiso 0.8 1 calc R U P A 1
C133 C 0.4414(5) 0.4419(6) 0.4210(4) 0.074(2) Uani 0.8 1 d . . P A 1
H133 H 0.403321 0.451648 0.429312 0.089 Uiso 0.8 1 calc R U P A 1
C134 C 0.4702(5) 0.4248(6) 0.4617(4) 0.077(3) Uani 0.8 1 d . . P A 1
H134 H 0.452193 0.422364 0.498145 0.092 Uiso 0.8 1 calc R U P A 1
C135 C 0.5241(5) 0.4111(5) 0.4514(4) 0.064(2) Uani 0.8 1 d . . P A 1
H135 H 0.545155 0.400639 0.481133 0.077 Uiso 0.8 1 calc R U P A 1
C136 C 0.5496(4) 0.4120(4) 0.3979(4) 0.0515(17) Uani 0.8 1 d . . P A 1
H136 H 0.586214 0.399716 0.390506 0.062 Uiso 0.8 1 calc R U P A 1
C137 C 0.592(3) 0.460(2) 0.251(2) 0.032(2) Uani 0.2 1 d . . P A 2
C138 C 0.5971(15) 0.5117(16) 0.2834(13) 0.0410(15) Uani 0.2 1 d . . P A 2
C139 C 0.5959(10) 0.5613(10) 0.3293(9) 0.0442(16) Uani 0.2 1 d G . P A 2
C140 C 0.5364(9) 0.5528(10) 0.3571(10) 0.063(2) Uani 0.2 1 d G . P A 2
H140 H 0.494926 0.511712 0.347456 0.076 Uiso 0.2 1 calc R U P A 2
C141 C 0.5377(10) 0.6043(13) 0.3990(10) 0.074(2) Uani 0.2 1 d G . P A 2
H141 H 0.497058 0.598434 0.418029 0.089 Uiso 0.2 1 calc R U P A 2
C142 C 0.5984(13) 0.6643(11) 0.4131(9) 0.077(3) Uani 0.2 1 d G . P A 2
H142 H 0.599278 0.699534 0.441775 0.092 Uiso 0.2 1 calc R U P A 2
C143 C 0.6579(11) 0.6729(10) 0.3853(10) 0.064(2) Uani 0.2 1 d G . P A 2
H143 H 0.699368 0.713913 0.394948 0.077 Uiso 0.2 1 calc R U P A 2
C144 C 0.6566(9) 0.6214(11) 0.3434(9) 0.0515(17) Uani 0.2 1 d G . P A 2
H144 H 0.697238 0.627192 0.324375 0.062 Uiso 0.2 1 calc R U P A 2
F1 F 0.2971(3) 0.9882(4) 0.0855(2) 0.132(3) Uani 1 1 d . . . . .
F2 F 0.2215(4) 0.9787(4) 0.1989(3) 0.129(2) Uani 1 1 d . . . . .
F3 F 0.1870(3) 0.9392(3) 0.1083(3) 0.108(2) Uani 1 1 d . . . . .
F4 F 0.2678(4) 0.9193(4) 0.1454(4) 0.151(3) Uani 1 1 d . . . . .
F5 F 0.2520(4) 1.0481(3) 0.1364(4) 0.146(3) Uani 1 1 d . . . . .
F6 F 0.3333(3) 1.0280(4) 0.1765(3) 0.141(3) Uani 1 1 d . . . . .
F7 F 0.6774(4) 0.4074(4) 0.6243(4) 0.159(3) Uani 1 1 d . . . . .
F8 F 0.7149(4) 0.5547(3) 0.6151(4) 0.147(3) Uani 1 1 d . . . . .
F9 F 0.7517(9) 0.4831(6) 0.5924(8) 0.314(10) Uani 1 1 d . . . . .
F10 F 0.7403(7) 0.5075(5) 0.6757(5) 0.244(7) Uani 1 1 d . . . . .
F11 F 0.6377(9) 0.4587(5) 0.5774(7) 0.335(11) Uani 1 1 d . . . . .
F12 F 0.6383(7) 0.4799(9) 0.6593(6) 0.301(8) Uani 1 1 d . . . . .
O1 O 0.6249(2) 0.0294(2) 0.13993(17) 0.0416(9) Uani 1 1 d D . . . .
O2 O 0.7282(3) 0.0207(2) 0.11251(18) 0.0516(11) Uani 1 1 d . . . . .
O3 O 1.07326(19) 0.28652(18) 0.37734(19) 0.0398(9) Uani 1 1 d . . . . .
O4 O 1.0481(2) 0.21154(19) 0.27836(17) 0.0368(9) Uani 1 1 d . . . . .
O5 O 0.8862(2) -0.13787(18) 0.25593(17) 0.0359(9) Uani 1 1 d . . . . .
O6 O 0.8256(2) -0.19376(18) 0.33789(17) 0.0368(9) Uani 1 1 d . . . . .
O7 O 0.47991(17) -0.10136(19) 0.38081(14) 0.0303(8) Uani 1 1 d . . . . .
O8 O 0.5156(2) -0.1649(2) 0.44135(17) 0.0419(10) Uani 1 1 d . . . . .
O9 O 0.6500(2) 0.2460(2) 0.42421(18) 0.0466(11) Uani 1 1 d . . . . .
O10 O 0.7742(2) 0.31619(19) 0.47308(16) 0.0467(11) Uani 1 1 d D . . . .
O11 O 0.84348(17) -0.00239(17) 0.59855(15) 0.0278(8) Uani 1 1 d . . . . .
O12 O 0.91908(18) 0.12271(18) 0.62807(14) 0.0306(8) Uani 1 1 d . . . . .
O13 O 0.9754(2) 0.69875(19) 0.07813(17) 0.0413(9) Uani 1 1 d . . . . .
O14 O 1.02851(19) 0.6429(2) 0.13338(16) 0.0380(9) Uani 1 1 d . . . . .
O15 O 0.85042(18) 0.48645(17) 0.35927(15) 0.0310(8) Uani 1 1 d . . . . .
O16 O 0.7272(2) 0.47076(19) 0.37547(16) 0.0388(9) Uani 1 1 d . . . . .
O17 O 0.80233(18) 0.20802(17) 0.04688(15) 0.0302(8) Uani 1 1 d . . . . .
O18 O 0.89634(17) 0.29830(17) 0.11349(14) 0.0280(8) Uani 1 1 d . . . . .
O19 O 0.6264(2) 0.3615(2) -0.14041(17) 0.0423(9) Uani 1 1 d D . . . .
O20 O 0.68173(19) 0.48900(19) -0.11823(17) 0.0358(9) Uani 1 1 d . . . . .
O21 O 0.6473(2) 0.6677(2) 0.1248(2) 0.0591(13) Uani 1 1 d . . . . .
O22 O 0.5724(2) 0.6177(2) 0.2038(3) 0.0689(15) Uani 1 1 d D . . . .
O23 O 0.4318(2) 0.2518(2) 0.17356(18) 0.0412(9) Uani 1 1 d . . . . .
O24 O 0.4570(2) 0.1850(2) 0.08699(18) 0.0420(10) Uani 1 1 d . . . . .
P1 P 0.69309(7) 0.03217(7) 0.16779(5) 0.0288(3) Uani 1 1 d . . . . .
P2 P 1.01782(7) 0.22072(7) 0.33749(6) 0.0274(3) Uani 1 1 d . . . . .
P3 P 0.84487(7) -0.13090(7) 0.30930(6) 0.0282(3) Uani 1 1 d . . . . .
P4 P 0.54459(7) -0.10601(7) 0.40780(5) 0.0261(3) Uani 1 1 d . . . . .
P5 P 0.72206(7) 0.24560(7) 0.43806(6) 0.0284(3) Uani 1 1 d . . . . .
P6 P 0.86940(6) 0.06604(6) 0.57745(5) 0.0237(3) Uani 1 1 d . . . . .
P7 P 0.95813(7) 0.63455(7) 0.10417(6) 0.0283(3) Uani 1 1 d . . . . .
P8 P 0.77920(7) 0.47433(7) 0.32797(6) 0.0279(3) Uani 1 1 d . . . . .
P9 P 0.82340(7) 0.28023(6) 0.08277(5) 0.0234(3) Uani 1 1 d . . . . .
P10 P 0.66262(7) 0.42501(7) -0.09130(6) 0.0296(3) Uani 1 1 d . . . . .
P11 P 0.62362(8) 0.60936(8) 0.16000(8) 0.0472(4) Uani 1 1 d . . . . .
P12 P 0.48641(7) 0.25503(7) 0.12879(6) 0.0317(3) Uani 1 1 d . . . . .
P13 P 0.26046(11) 0.98291(11) 0.14226(9) 0.0643(5) Uani 1 1 d . . . . .
P14 P 0.69309(13) 0.48365(13) 0.62321(12) 0.0767(6) Uani 1 1 d . . . . .
S1 S 0.66708(7) -0.04816(6) 0.20430(5) 0.0268(3) Uani 1 1 d . . . . .
S2 S 0.75032(7) 0.12425(6) 0.21579(5) 0.0279(3) Uani 1 1 d . . . . .
S3 S 0.93267(6) 0.23009(6) 0.31519(5) 0.0267(3) Uani 1 1 d . . . . .
S4 S 1.01098(6) 0.14982(6) 0.38098(6) 0.0268(3) Uani 1 1 d . . . . .
S5 S 0.91417(7) -0.04780(7) 0.36194(6) 0.0306(3) Uani 1 1 d . . . . .
S6 S 0.75143(7) -0.13904(6) 0.28330(6) 0.0289(3) Uani 1 1 d . . . . .
S7 S 0.58985(6) -0.12754(6) 0.33893(5) 0.0265(3) Uani 1 1 d . . . . .
S8 S 0.59981(6) -0.02600(7) 0.46976(5) 0.0274(3) Uani 1 1 d . . . . .
S9 S 0.76948(6) 0.23821(6) 0.36634(5) 0.0250(3) Uani 1 1 d . . . . .
S10 S 0.69540(7) 0.17553(6) 0.48642(5) 0.0263(3) Uani 1 1 d . . . . .
S11 S 0.93122(6) 0.06979(6) 0.51364(5) 0.0267(3) Uani 1 1 d . . . . .
S12 S 0.78065(6) 0.07370(6) 0.56527(5) 0.0264(3) Uani 1 1 d . . . . .
S13 S 0.91957(7) 0.55290(7) 0.04052(6) 0.0299(3) Uani 1 1 d . . . . .
S14 S 0.90100(7) 0.64339(6) 0.16861(6) 0.0290(3) Uani 1 1 d . . . . .
S15 S 0.80423(7) 0.55501(7) 0.29283(6) 0.0304(3) Uani 1 1 d . . . . .
S16 S 0.73388(7) 0.38286(7) 0.27845(6) 0.0320(3) Uani 1 1 d . . . . .
S17 S 0.75378(6) 0.27599(6) 0.14020(5) 0.0255(3) Uani 1 1 d . . . . .
S18 S 0.84366(7) 0.34418(6) 0.02820(5) 0.0266(3) Uani 1 1 d . . . . .
S19 S 0.75561(7) 0.43453(7) -0.06285(6) 0.0310(3) Uani 1 1 d . . . . .
S20 S 0.58819(7) 0.41572(7) -0.03782(6) 0.0329(3) Uani 1 1 d . . . . .
S21 S 0.71401(8) 0.62767(8) 0.20224(7) 0.0445(4) Uani 1 1 d . . . . .
S22 S 0.56550(7) 0.52148(8) 0.10724(7) 0.0421(3) Uani 1 1 d . . . . .
S23 S 0.57374(7) 0.26221(7) 0.16672(6) 0.0346(3) Uani 1 1 d . . . . .
S24 S 0.49100(7) 0.32725(7) 0.08760(6) 0.0340(3) Uani 1 1 d . . . . .


_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
Ag1 C37 2.266(5) . ?
Ag1 S2 2.5086(13) . ?
Ag1 S3 2.5325(13) . ?
Ag1 Ag2 2.9487(6) . ?
Ag1 Ag3 2.9508(6) . ?
Ag2 C37 2.290(5) . ?
Ag2 S5 2.5079(14) . ?
Ag2 S4 2.5130(13) . ?
Ag2 Ag3 2.9584(6) . ?
Ag3 C37 2.260(5) . ?
Ag3 S1 2.5061(13) . ?
Ag3 S6 2.5253(13) . ?
Ag4 C45 2.231(5) . ?
Ag4 S2 2.5217(13) . ?
Ag4 S9 2.5269(13) . ?
Ag4 Ag6 2.8806(6) . ?
Ag4 Ag5 2.9813(6) . ?
Ag5 C45 2.275(5) . ?
Ag5 S8 2.5022(14) . ?
Ag5 S10 2.5178(13) . ?
Ag5 Ag6 3.0013(6) . ?
Ag5 Ag8 3.3119(6) . ?
Ag6 C45 2.197(5) . ?
Ag6 S1 2.5071(13) . ?
Ag6 S7 2.5462(13) . ?
Ag7 C53 2.173(5) . ?
Ag7 S3 2.5013(13) . ?
Ag7 S9 2.5436(13) . ?
Ag7 Ag9 2.9051(6) . ?
Ag7 Ag8 2.9988(6) . ?
Ag8 C53 2.373(6) . ?
Ag8 S12 2.5236(13) . ?
Ag8 S10 2.5370(13) . ?
Ag8 Ag9 2.9988(6) . ?
Ag8 Br1 3.0543(7) . ?
Ag9 C53 2.244(5) . ?
Ag9 S4 2.5191(13) . ?
Ag9 S11 2.5387(13) . ?
Ag10 C61 2.208(5) . ?
Ag10 S7 2.5137(13) . ?
Ag10 S6 2.5371(14) . ?
Ag10 Ag11 2.9020(6) . ?
Ag10 Ag12 2.9306(6) . ?
Ag11 C61 2.236(5) . ?
Ag11 S8 2.5213(13) . ?
Ag11 S12 2.5278(13) . ?
Ag11 Ag12 2.9920(6) . ?
Ag12 C61 2.261(5) . ?
Ag12 S11 2.5241(13) . ?
Ag12 S5 2.5264(14) . ?
Ag13 C105 2.315(5) . ?
Ag13 S13 2.5207(14) . ?
Ag13 S18 2.5224(13) . ?
Ag13 Ag14 3.0402(6) . ?
Ag13 Ag15 3.0430(6) . ?
Ag13 Ag19 3.2229(6) . ?
Ag14 C105 2.199(5) . ?
Ag14 S14 2.5101(13) . ?
Ag14 S15 2.5387(14) . ?
Ag14 Ag15 2.8592(6) . ?
Ag14 Ag25 3.308(2) . ?
Ag15 C105 2.224(5) . ?
Ag15 S16 2.5144(14) . ?
Ag15 S17 2.5198(13) . ?
Ag16 C113 2.220(6) . ?
Ag16 S19 2.5052(14) . ?
Ag16 S13 2.5126(14) . ?
Ag16 Ag18 2.8722(7) . ?
Ag16 Ag17 2.9690(7) . ?
Ag17 C113 2.264(6) . ?
Ag17 S22 2.5172(16) . ?
Ag17 S20 2.5235(15) . ?
Ag17 Ag18 2.9862(7) . ?
Ag18 C113 2.234(6) . ?
Ag18 S21 2.5156(17) . ?
Ag18 S14 2.5202(13) . ?
Ag18 Ag25 3.167(3) . ?
Ag19 C121 2.326(5) . ?
Ag19 S19 2.5103(14) . ?
Ag19 S18 2.5392(13) . ?
Ag19 Ag21 2.9496(6) . ?
Ag19 Ag20 3.0314(6) . ?
Ag20 C121 2.253(5) . ?
Ag20 S24 2.5103(14) . ?
Ag20 S20 2.5200(14) . ?
Ag20 Ag21 2.8983(6) . ?
Ag21 C121 2.182(5) . ?
Ag21 S23 2.5120(14) . ?
Ag21 S17 2.5358(13) . ?
Ag22 C129 2.201(10) . ?
Ag22 C137 2.34(5) . ?
Ag22 S23 2.4845(15) . ?
Ag22 S16 2.5281(14) . ?
Ag22 Ag23 2.8888(7) . ?
Ag22 Ag24 2.9013(8) . ?
Ag22 Ag25 3.096(2) . ?
Ag23 C137 2.12(5) . ?
Ag23 C129 2.277(10) . ?
Ag23 S22 2.5196(17) . ?
Ag23 S24 2.5481(15) . ?
Ag23 Ag24 2.9588(7) . ?
Ag23 Ag25 3.064(2) . ?
Ag24 C129 2.301(8) . ?
Ag24 S21 2.5598(18) . ?
Ag24 S15 2.5645(14) . ?
Ag25 S21 2.306(3) . ?
Ag25 C137 2.53(5) . ?
Ag25 S15 2.532(3) . ?
Ag25 Br2 2.812(3) . ?
C1 O1 1.454(9) . ?
C1 C2 1.544(9) . ?
C2 C3 1.529(9) . ?
C1B O1 1.427(9) . ?
C1B C2B 1.547(9) . ?
C2B C3B 1.524(9) . ?
C4 O2 1.424(8) . ?
C4 C5 1.495(9) . ?
C5 C6 1.483(11) . ?
C7 O3 1.465(6) . ?
C7 C8 1.488(8) . ?
C8 C9 1.458(8) . ?
C10 O4 1.476(6) . ?
C10 C11 1.514(9) . ?
C11 C12 1.498(11) . ?
C13 C14 1.467(10) . ?
C13 O5 1.469(7) . ?
C14 C15 1.459(12) . ?
C16 C17 1.411(10) . ?
C16 O6 1.475(7) . ?
C17 C18 1.517(10) . ?
C19 O7 1.459(6) . ?
C19 C20 1.504(8) . ?
C20 C21 1.502(11) . ?
C22 O8 1.467(8) . ?
C22 C23B 1.473(11) . ?
C22 C23 1.504(8) . ?
C23 C24 1.521(10) . ?
C23B C24B 1.521(10) . ?
C25 O9 1.467(7) . ?
C25 C26 1.487(11) . ?
C26 C27 1.514(12) . ?
C28 O10 1.493(10) . ?
C28 C29 1.523(9) . ?
C29 C30 1.528(9) . ?
C28B C29B 1.492(13) . ?
C28B O10 1.533(11) . ?
C29B C30B 1.495(15) . ?
C31 C32 1.469(8) . ?
C31 O11 1.474(6) . ?
C32 C33 1.487(9) . ?
C34 O12 1.475(6) . ?
C34 C35 1.513(8) . ?
C35 C36 1.537(8) . ?
C37 C38 1.122(7) . ?
C38 C39 1.464(8) . ?
C39 C44 1.383(9) . ?
C39 C40 1.391(9) . ?
C40 C41 1.381(10) . ?
C41 C42 1.337(12) . ?
C42 C43 1.371(12) . ?
C43 C44 1.391(10) . ?
C45 C46 1.208(7) . ?
C46 C47 1.434(7) . ?
C47 C48 1.392(8) . ?
C47 C52 1.399(8) . ?
C48 C49 1.383(8) . ?
C49 C50 1.374(9) . ?
C50 C51 1.363(9) . ?
C51 C52 1.384(9) . ?
C53 C54 1.178(7) . ?
C54 C55 1.434(7) . ?
C55 C56 1.392(8) . ?
C55 C60 1.407(8) . ?
C56 C57 1.377(8) . ?
C57 C58 1.372(8) . ?
C58 C59 1.379(9) . ?
C59 C60 1.369(8) . ?
C61 C62 1.178(8) . ?
C62 C63 1.446(8) . ?
C63 C64 1.386(10) . ?
C63 C68 1.389(11) . ?
C64 C65 1.376(12) . ?
C65 C66 1.346(16) . ?
C66 C67 1.386(16) . ?
C67 C68 1.394(11) . ?
C69 O13 1.461(7) . ?
C69 C70 1.495(10) . ?
C70 C71 1.492(10) . ?
C72 O14 1.458(6) . ?
C72 C73 1.495(8) . ?
C73 C74 1.497(10) . ?
C75 O15 1.474(6) . ?
C75 C76 1.502(8) . ?
C76 C77 1.527(10) . ?
C78 O16 1.459(8) . ?
C78 C79B 1.477(11) . ?
C78 C79 1.531(8) . ?
C79 C80 1.533(10) . ?
C79B C80B 1.543(9) . ?
C81 O17 1.462(6) . ?
C81 C82 1.492(8) . ?
C82 C83 1.520(9) . ?
C84 O18 1.458(6) . ?
C84 C85 1.480(8) . ?
C85 C86 1.459(11) . ?
C87 O19 1.482(13) . ?
C87 C88 1.521(10) . ?
C88 C89 1.549(9) . ?
C87B C88B 1.475(19) . ?
C87B O19 1.475(13) . ?
C88B C89B 1.570(17) . ?
C90 O20 1.462(6) . ?
C90 C91 1.498(8) . ?
C91 C92 1.525(8) . ?
C93 C94 1.451(11) . ?
C93 O21 1.469(8) . ?
C94 C95 1.486(11) . ?
C96 O22 1.464(11) . ?
C96 C97 1.555(9) . ?
C97 C98 1.555(9) . ?
C96B O22 1.49(2) . ?
C96B C97B 1.59(2) . ?
C97B C98B 1.55(2) . ?
C99 O23 1.477(8) . ?
C99 C100 1.531(8) . ?
C99 C00B 1.540(11) . ?
C100 C101 1.517(9) . ?
C00B C01B 1.552(10) . ?
C102 O24 1.461(7) . ?
C102 C103 1.533(8) . ?
C102 C03B 1.559(10) . ?
C103 C104 1.533(9) . ?
C03B C04B 1.522(9) . ?
C105 C106 1.190(7) . ?
C106 C107 1.450(8) . ?
C107 C112 1.378(9) . ?
C107 C108 1.404(9) . ?
C108 C109 1.379(9) . ?
C109 C110 1.341(13) . ?
C110 C111 1.378(14) . ?
C111 C112 1.418(11) . ?
C113 C114 1.179(9) . ?
C114 C115 1.434(9) . ?
C115 C116 1.373(10) . ?
C115 C120 1.389(9) . ?
C116 C117 1.379(12) . ?
C117 C118 1.372(13) . ?
C118 C119 1.351(11) . ?
C119 C120 1.384(9) . ?
C121 C122 1.188(7) . ?
C122 C123 1.433(8) . ?
C123 C128 1.394(8) . ?
C123 C124 1.399(8) . ?
C124 C125 1.374(9) . ?
C125 C126 1.366(11) . ?
C126 C127 1.382(11) . ?
C127 C128 1.389(8) . ?
C129 C130 1.146(12) . ?
C130 C131 1.426(11) . ?
C131 C136 1.403(11) . ?
C131 C132 1.413(11) . ?
C132 C133 1.375(13) . ?
C133 C134 1.341(15) . ?
C134 C135 1.336(14) . ?
C135 C136 1.386(12) . ?
C137 C138 1.24(5) . ?
C138 C139 1.44(3) . ?
C139 C140 1.3900 . ?
C139 C144 1.3900 . ?
C140 C141 1.3900 . ?
C141 C142 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
F1 P13 1.558(6) . ?
F2 P13 1.580(6) . ?
F3 P13 1.561(6) . ?
F4 P13 1.535(6) . ?
F5 P13 1.598(7) . ?
F6 P13 1.558(6) . ?
F7 P14 1.616(7) . ?
F8 P14 1.517(6) . ?
F9 P14 1.462(10) . ?
F10 P14 1.460(8) . ?
F11 P14 1.445(9) . ?
F12 P14 1.437(10) . ?
O1 P1 1.570(4) . ?
O2 P1 1.556(4) . ?
O3 P2 1.571(4) . ?
O4 P2 1.570(4) . ?
O5 P3 1.576(4) . ?
O6 P3 1.576(4) . ?
O7 P4 1.576(4) . ?
O8 P4 1.563(4) . ?
O9 P5 1.582(4) . ?
O10 P5 1.567(4) . ?
O11 P6 1.575(4) . ?
O12 P6 1.572(4) . ?
O13 P7 1.575(4) . ?
O14 P7 1.574(4) . ?
O15 P8 1.581(4) . ?
O16 P8 1.576(4) . ?
O17 P9 1.575(4) . ?
O18 P9 1.567(3) . ?
O19 P10 1.570(4) . ?
O20 P10 1.576(4) . ?
O21 P11 1.581(5) . ?
O22 P11 1.566(5) . ?
O23 P12 1.571(4) . ?
O24 P12 1.573(4) . ?
P1 S1 2.0094(19) . ?
P1 S2 2.0176(19) . ?
P2 S3 2.0058(18) . ?
P2 S4 2.0104(18) . ?
P3 S5 2.0033(19) . ?
P3 S6 2.0099(18) . ?
P4 S7 2.0039(18) . ?
P4 S8 2.0052(18) . ?
P5 S10 2.0010(18) . ?
P5 S9 2.0075(18) . ?
P6 S11 2.0058(18) . ?
P6 S12 2.0084(17) . ?
P7 S14 2.0031(19) . ?
P7 S13 2.0174(19) . ?
P8 S15 2.0001(19) . ?
P8 S16 2.0007(18) . ?
P9 S17 2.0087(18) . ?
P9 S18 2.0166(18) . ?
P10 S20 2.004(2) . ?
P10 S19 2.0058(18) . ?
P11 S22 2.006(2) . ?
P11 S21 2.011(2) . ?
P12 S23 1.9985(19) . ?
P12 S24 2.016(2) . ?

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
C37 Ag1 S2 125.97(12) . . ?
C37 Ag1 S3 120.91(13) . . ?
S2 Ag1 S3 106.05(4) . . ?
C37 Ag1 Ag2 50.03(12) . . ?
S2 Ag1 Ag2 153.94(4) . . ?
S3 Ag1 Ag2 93.88(3) . . ?
C37 Ag1 Ag3 49.21(13) . . ?
S2 Ag1 Ag3 97.05(3) . . ?
S3 Ag1 Ag3 153.04(3) . . ?
Ag2 Ag1 Ag3 60.195(14) . . ?
C37 Ag2 S5 121.24(12) . . ?
C37 Ag2 S4 120.42(13) . . ?
S5 Ag2 S4 104.27(4) . . ?
C37 Ag2 Ag1 49.32(12) . . ?
S5 Ag2 Ag1 156.01(4) . . ?
S4 Ag2 Ag1 98.46(3) . . ?
C37 Ag2 Ag3 48.99(13) . . ?
S5 Ag2 Ag3 96.83(3) . . ?
S4 Ag2 Ag3 158.22(3) . . ?
Ag1 Ag2 Ag3 59.939(14) . . ?
C37 Ag3 S1 127.51(12) . . ?
C37 Ag3 S6 126.50(12) . . ?
S1 Ag3 S6 103.55(4) . . ?
C37 Ag3 Ag1 49.41(12) . . ?
S1 Ag3 Ag1 94.68(3) . . ?
S6 Ag3 Ag1 150.37(3) . . ?
C37 Ag3 Ag2 49.89(12) . . ?
S1 Ag3 Ag2 149.22(3) . . ?
S6 Ag3 Ag2 94.55(3) . . ?
Ag1 Ag3 Ag2 59.866(14) . . ?
C45 Ag4 S2 130.04(13) . . ?
C45 Ag4 S9 124.78(13) . . ?
S2 Ag4 S9 102.46(4) . . ?
C45 Ag4 Ag6 48.91(13) . . ?
S2 Ag4 Ag6 97.10(3) . . ?
S9 Ag4 Ag6 150.62(3) . . ?
C45 Ag4 Ag5 49.22(13) . . ?
S2 Ag4 Ag5 152.81(3) . . ?
S9 Ag4 Ag5 92.48(3) . . ?
Ag6 Ag4 Ag5 61.565(14) . . ?
C45 Ag5 S8 119.06(13) . . ?
C45 Ag5 S10 122.43(13) . . ?
S8 Ag5 S10 107.46(4) . . ?
C45 Ag5 Ag4 47.95(13) . . ?
S8 Ag5 Ag4 152.93(3) . . ?
S10 Ag5 Ag4 98.34(3) . . ?
C45 Ag5 Ag6 46.75(13) . . ?
S8 Ag5 Ag6 95.86(3) . . ?
S10 Ag5 Ag6 155.40(3) . . ?
Ag4 Ag5 Ag6 57.567(14) . . ?
C45 Ag5 Ag8 144.75(13) . . ?
S8 Ag5 Ag8 93.81(3) . . ?
S10 Ag5 Ag8 49.32(3) . . ?
Ag4 Ag5 Ag8 96.936(17) . . ?
Ag6 Ag5 Ag8 122.94(2) . . ?
C45 Ag6 S1 129.88(13) . . ?
C45 Ag6 S7 123.48(14) . . ?
S1 Ag6 S7 102.73(4) . . ?
C45 Ag6 Ag4 49.94(14) . . ?
S1 Ag6 Ag4 96.35(3) . . ?
S7 Ag6 Ag4 153.07(3) . . ?
C45 Ag6 Ag5 48.97(13) . . ?
S1 Ag6 Ag5 151.78(3) . . ?
S7 Ag6 Ag5 94.72(3) . . ?
Ag4 Ag6 Ag5 60.868(14) . . ?
C53 Ag7 S3 133.90(14) . . ?
C53 Ag7 S9 127.48(13) . . ?
S3 Ag7 S9 97.04(4) . . ?
C53 Ag7 Ag9 49.94(14) . . ?
S3 Ag7 Ag9 96.95(3) . . ?
S9 Ag7 Ag9 151.99(3) . . ?
C53 Ag7 Ag8 51.67(15) . . ?
S3 Ag7 Ag8 146.57(3) . . ?
S9 Ag7 Ag8 94.96(3) . . ?
Ag9 Ag7 Ag8 61.028(14) . . ?
C53 Ag8 S12 118.56(13) . . ?
C53 Ag8 S10 113.86(13) . . ?
S12 Ag8 S10 110.85(4) . . ?
C53 Ag8 Ag9 47.64(12) . . ?
S12 Ag8 Ag9 96.91(3) . . ?
S10 Ag8 Ag9 152.24(3) . . ?
C53 Ag8 Ag7 45.92(12) . . ?
S12 Ag8 Ag7 154.85(3) . . ?
S10 Ag8 Ag7 94.30(3) . . ?
Ag9 Ag8 Ag7 57.943(14) . . ?
C53 Ag8 Br1 104.49(12) . . ?
S12 Ag8 Br1 102.85(3) . . ?
S10 Ag8 Br1 104.29(3) . . ?
Ag9 Ag8 Br1 68.620(16) . . ?
Ag7 Ag8 Br1 69.684(16) . . ?
C53 Ag8 Ag5 140.38(12) . . ?
S12 Ag8 Ag5 100.84(3) . . ?
S10 Ag8 Ag5 48.81(3) . . ?
Ag9 Ag8 Ag5 127.79(2) . . ?
Ag7 Ag8 Ag5 95.779(16) . . ?
Br1 Ag8 Ag5 59.689(15) . . ?
C53 Ag9 S4 131.40(14) . . ?
C53 Ag9 S11 124.55(14) . . ?
S4 Ag9 S11 101.78(4) . . ?
C53 Ag9 Ag7 47.83(13) . . ?
S4 Ag9 Ag7 96.56(3) . . ?
S11 Ag9 Ag7 153.01(3) . . ?
C53 Ag9 Ag8 51.40(14) . . ?
S4 Ag9 Ag8 147.38(3) . . ?
S11 Ag9 Ag8 93.66(3) . . ?
Ag7 Ag9 Ag8 61.029(14) . . ?
C61 Ag10 S7 131.55(14) . . ?
C61 Ag10 S6 127.51(14) . . ?
S7 Ag10 S6 98.05(4) . . ?
C61 Ag10 Ag11 49.64(14) . . ?
S7 Ag10 Ag11 96.88(3) . . ?
S6 Ag10 Ag11 153.96(4) . . ?
C61 Ag10 Ag12 49.82(14) . . ?
S7 Ag10 Ag12 151.17(3) . . ?
S6 Ag10 Ag12 96.24(3) . . ?
Ag11 Ag10 Ag12 61.723(14) . . ?
C61 Ag11 S8 131.12(14) . . ?
C61 Ag11 S12 123.69(13) . . ?
S8 Ag11 S12 103.07(4) . . ?
C61 Ag11 Ag10 48.82(13) . . ?
S8 Ag11 Ag10 96.26(3) . . ?
S12 Ag11 Ag10 150.94(3) . . ?
C61 Ag11 Ag12 48.66(14) . . ?
S8 Ag11 Ag12 148.68(3) . . ?
S12 Ag11 Ag12 93.95(3) . . ?
Ag10 Ag11 Ag12 59.608(14) . . ?
C61 Ag12 S11 124.61(14) . . ?
C61 Ag12 S5 123.97(14) . . ?
S11 Ag12 S5 104.93(4) . . ?
C61 Ag12 Ag10 48.25(13) . . ?
S11 Ag12 Ag10 153.98(3) . . ?
S5 Ag12 Ag10 96.15(3) . . ?
C61 Ag12 Ag11 47.93(14) . . ?
S11 Ag12 Ag11 97.37(3) . . ?
S5 Ag12 Ag11 152.95(3) . . ?
Ag10 Ag12 Ag11 58.669(14) . . ?
C105 Ag13 S13 119.37(13) . . ?
C105 Ag13 S18 115.51(12) . . ?
S13 Ag13 S18 114.08(4) . . ?
C105 Ag13 Ag14 46.08(12) . . ?
S13 Ag13 Ag14 95.10(3) . . ?
S18 Ag13 Ag14 150.57(3) . . ?
C105 Ag13 Ag15 46.64(13) . . ?
S13 Ag13 Ag15 150.52(4) . . ?
S18 Ag13 Ag15 94.50(3) . . ?
Ag14 Ag13 Ag15 56.070(14) . . ?
C105 Ag13 Ag19 138.97(13) . . ?
S13 Ag13 Ag19 99.54(3) . . ?
S18 Ag13 Ag19 50.68(3) . . ?
Ag14 Ag13 Ag19 123.28(2) . . ?
Ag15 Ag13 Ag19 92.934(17) . . ?
C105 Ag14 S14 124.75(14) . . ?
C105 Ag14 S15 129.58(13) . . ?
S14 Ag14 S15 102.15(4) . . ?
C105 Ag14 Ag15 50.10(14) . . ?
S14 Ag14 Ag15 154.09(4) . . ?
S15 Ag14 Ag15 95.07(3) . . ?
C105 Ag14 Ag13 49.29(12) . . ?
S14 Ag14 Ag13 95.05(3) . . ?
S15 Ag14 Ag13 151.30(4) . . ?
Ag15 Ag14 Ag13 62.016(14) . . ?
C105 Ag14 Ag25 138.41(14) . . ?
S14 Ag14 Ag25 87.80(5) . . ?
S15 Ag14 Ag25 49.19(6) . . ?
Ag15 Ag14 Ag25 89.00(4) . . ?
Ag13 Ag14 Ag25 109.63(5) . . ?
C105 Ag15 S16 131.52(12) . . ?
C105 Ag15 S17 122.44(13) . . ?
S16 Ag15 S17 100.77(4) . . ?
C105 Ag15 Ag14 49.36(12) . . ?
S16 Ag15 Ag14 98.70(3) . . ?
S17 Ag15 Ag14 155.04(3) . . ?
C105 Ag15 Ag13 49.18(12) . . ?
S16 Ag15 Ag13 154.51(4) . . ?
S17 Ag15 Ag13 94.61(3) . . ?
Ag14 Ag15 Ag13 61.914(14) . . ?
C113 Ag16 S19 124.67(16) . . ?
C113 Ag16 S13 131.07(16) . . ?
S19 Ag16 S13 100.32(4) . . ?
C113 Ag16 Ag18 50.05(17) . . ?
S19 Ag16 Ag18 152.25(4) . . ?
S13 Ag16 Ag18 98.35(3) . . ?
C113 Ag16 Ag17 49.18(17) . . ?
S19 Ag16 Ag17 94.16(3) . . ?
S13 Ag16 Ag17 154.24(4) . . ?
Ag18 Ag16 Ag17 61.464(16) . . ?
C113 Ag17 S22 122.79(17) . . ?
C113 Ag17 S20 123.56(17) . . ?
S22 Ag17 S20 105.38(5) . . ?
C113 Ag17 Ag16 47.91(15) . . ?
S22 Ag17 Ag16 153.91(4) . . ?
S20 Ag17 Ag16 97.54(3) . . ?
C113 Ag17 Ag18 47.97(16) . . ?
S22 Ag17 Ag18 97.42(4) . . ?
S20 Ag17 Ag18 153.71(4) . . ?
Ag16 Ag17 Ag18 57.672(15) . . ?
C113 Ag18 S21 123.26(16) . . ?
C113 Ag18 S14 129.27(16) . . ?
S21 Ag18 S14 103.74(5) . . ?
C113 Ag18 Ag16 49.63(16) . . ?
S21 Ag18 Ag16 152.73(4) . . ?
S14 Ag18 Ag16 95.87(3) . . ?
C113 Ag18 Ag17 48.84(16) . . ?
S21 Ag18 Ag17 94.28(4) . . ?
S14 Ag18 Ag17 151.52(4) . . ?
Ag16 Ag18 Ag17 60.864(16) . . ?
C113 Ag18 Ag25 134.67(17) . . ?
S21 Ag18 Ag25 46.15(6) . . ?
S14 Ag18 Ag25 90.82(5) . . ?
Ag16 Ag18 Ag25 115.87(5) . . ?
Ag17 Ag18 Ag25 85.91(4) . . ?
C121 Ag19 S19 117.72(13) . . ?
C121 Ag19 S18 118.16(13) . . ?
S19 Ag19 S18 111.04(4) . . ?
C121 Ag19 Ag21 47.06(12) . . ?
S19 Ag19 Ag21 153.17(4) . . ?
S18 Ag19 Ag21 95.50(3) . . ?
C121 Ag19 Ag20 47.52(12) . . ?
S19 Ag19 Ag20 95.30(3) . . ?
S18 Ag19 Ag20 153.24(3) . . ?
Ag21 Ag19 Ag20 57.950(14) . . ?
C121 Ag19 Ag13 146.11(13) . . ?
S19 Ag19 Ag13 94.84(3) . . ?
S18 Ag19 Ag13 50.22(3) . . ?
Ag21 Ag19 Ag13 99.406(17) . . ?
Ag20 Ag19 Ag13 125.26(2) . . ?
C121 Ag20 S24 130.18(14) . . ?
C121 Ag20 S20 120.09(13) . . ?
S24 Ag20 S20 103.69(5) . . ?
C121 Ag20 Ag21 48.15(13) . . ?
S24 Ag20 Ag21 98.67(4) . . ?
S20 Ag20 Ag21 154.28(4) . . ?
C121 Ag20 Ag19 49.59(14) . . ?
S24 Ag20 Ag19 152.09(4) . . ?
S20 Ag20 Ag19 95.07(3) . . ?
Ag21 Ag20 Ag19 59.610(14) . . ?
C121 Ag21 S23 131.54(14) . . ?
C121 Ag21 S17 129.93(14) . . ?
S23 Ag21 S17 97.52(4) . . ?
C121 Ag21 Ag20 50.27(13) . . ?
S23 Ag21 Ag20 94.31(4) . . ?
S17 Ag21 Ag20 150.62(3) . . ?
C121 Ag21 Ag19 51.28(14) . . ?
S23 Ag21 Ag19 147.12(4) . . ?
S17 Ag21 Ag19 94.57(3) . . ?
Ag20 Ag21 Ag19 62.440(15) . . ?
C129 Ag22 S23 127.4(3) . . ?
C137 Ag22 S23 134.6(13) . . ?
C129 Ag22 S16 122.2(3) . . ?
C137 Ag22 S16 120.5(13) . . ?
S23 Ag22 S16 102.91(5) . . ?
C129 Ag22 Ag23 51.0(3) . . ?
C137 Ag22 Ag23 46.4(12) . . ?
S23 Ag22 Ag23 98.18(4) . . ?
S16 Ag22 Ag23 153.55(4) . . ?
C129 Ag22 Ag24 51.4(2) . . ?
S23 Ag22 Ag24 155.68(4) . . ?
S16 Ag22 Ag24 93.90(3) . . ?
Ag23 Ag22 Ag24 61.462(18) . . ?
C137 Ag22 Ag25 53.3(11) . . ?
S23 Ag22 Ag25 143.28(6) . . ?
S16 Ag22 Ag25 92.15(5) . . ?
Ag23 Ag22 Ag25 61.48(4) . . ?
C137 Ag23 S22 120.4(12) . . ?
C129 Ag23 S22 131.1(2) . . ?
C137 Ag23 S24 137.9(12) . . ?
C129 Ag23 S24 125.9(2) . . ?
S22 Ag23 S24 100.98(5) . . ?
C137 Ag23 Ag22 53.0(14) . . ?
C129 Ag23 Ag22 48.7(3) . . ?
S22 Ag23 Ag22 149.05(4) . . ?
S24 Ag23 Ag22 95.18(4) . . ?
C129 Ag23 Ag24 50.1(2) . . ?
S22 Ag23 Ag24 96.08(4) . . ?
S24 Ag23 Ag24 150.24(4) . . ?
Ag22 Ag23 Ag24 59.478(17) . . ?
C137 Ag23 Ag25 54.8(13) . . ?
S22 Ag23 Ag25 88.64(6) . . ?
S24 Ag23 Ag25 140.02(6) . . ?
Ag22 Ag23 Ag25 62.59(4) . . ?
C129 Ag24 S21 131.0(3) . . ?
C129 Ag24 S15 128.1(3) . . ?
S21 Ag24 S15 98.46(5) . . ?
C129 Ag24 Ag22 48.4(3) . . ?
S21 Ag24 Ag22 148.64(4) . . ?
S15 Ag24 Ag22 98.57(4) . . ?
C129 Ag24 Ag23 49.4(3) . . ?
S21 Ag24 Ag23 96.20(4) . . ?
S15 Ag24 Ag23 153.29(4) . . ?
Ag22 Ag24 Ag23 59.059(18) . . ?
S21 Ag25 C137 108.4(11) . . ?
S21 Ag25 S15 106.57(10) . . ?
C137 Ag25 S15 108.2(11) . . ?
S21 Ag25 Br2 115.95(11) . . ?
C137 Ag25 Br2 107.0(11) . . ?
S15 Ag25 Br2 110.45(9) . . ?
S21 Ag25 Ag23 99.10(8) . . ?
C137 Ag25 Ag23 43.2(11) . . ?
S15 Ag25 Ag23 147.50(11) . . ?
Br2 Ag25 Ag23 74.20(6) . . ?
S21 Ag25 Ag22 153.26(10) . . ?
C137 Ag25 Ag22 47.8(11) . . ?
S15 Ag25 Ag22 94.45(8) . . ?
Br2 Ag25 Ag22 69.71(5) . . ?
Ag23 Ag25 Ag22 55.93(4) . . ?
S21 Ag25 Ag18 51.87(7) . . ?
C137 Ag25 Ag18 144.5(12) . . ?
S15 Ag25 Ag18 106.08(8) . . ?
Br2 Ag25 Ag18 68.45(6) . . ?
Ag23 Ag25 Ag18 105.37(7) . . ?
Ag22 Ag25 Ag18 137.60(9) . . ?
S21 Ag25 Ag14 107.91(9) . . ?
C137 Ag25 Ag14 141.9(12) . . ?
S15 Ag25 Ag14 49.36(5) . . ?
Br2 Ag25 Ag14 66.08(6) . . ?
Ag23 Ag25 Ag14 138.67(9) . . ?
Ag22 Ag25 Ag14 98.27(6) . . ?
Ag18 Ag25 Ag14 70.65(6) . . ?
O1 C1 C2 110.9(10) . . ?
C3 C2 C1 113.8(12) . . ?
O1 C1B C2B 100.0(8) . . ?
C3B C2B C1B 101.9(9) . . ?
O2 C4 C5 108.3(6) . . ?
C6 C5 C4 114.9(7) . . ?
O3 C7 C8 108.6(6) . . ?
C9 C8 C7 113.9(9) . . ?
O4 C10 C11 107.3(5) . . ?
C12 C11 C10 112.9(7) . . ?
C14 C13 O5 110.7(6) . . ?
C15 C14 C13 112.1(7) . . ?
C17 C16 O6 110.6(6) . . ?
C16 C17 C18 112.2(7) . . ?
O7 C19 C20 107.7(5) . . ?
C21 C20 C19 114.5(7) . . ?
O8 C22 C23B 121.1(10) . . ?
O8 C22 C23 101.1(8) . . ?
C22 C23 C24 107.2(13) . . ?
C22 C23B C24B 103.2(8) . . ?
O9 C25 C26 109.7(6) . . ?
C25 C26 C27 111.8(6) . . ?
O10 C28 C29 110.6(9) . . ?
C28 C29 C30 109.7(10) . . ?
C29B C28B O10 101.6(9) . . ?
C28B C29B C30B 113.2(11) . . ?
C32 C31 O11 111.0(5) . . ?
C31 C32 C33 115.5(6) . . ?
O12 C34 C35 107.4(4) . . ?
C34 C35 C36 109.6(5) . . ?
C38 C37 Ag3 135.4(4) . . ?
C38 C37 Ag1 138.1(4) . . ?
Ag3 C37 Ag1 81.38(17) . . ?
C38 C37 Ag2 118.2(4) . . ?
Ag3 C37 Ag2 81.12(17) . . ?
Ag1 C37 Ag2 80.65(16) . . ?
C37 C38 C39 176.5(6) . . ?
C44 C39 C40 119.3(6) . . ?
C44 C39 C38 121.9(6) . . ?
C40 C39 C38 118.8(6) . . ?
C41 C40 C39 119.6(7) . . ?
C42 C41 C40 120.9(8) . . ?
C41 C42 C43 120.7(7) . . ?
C42 C43 C44 120.0(7) . . ?
C39 C44 C43 119.4(7) . . ?
C46 C45 Ag6 143.6(4) . . ?
C46 C45 Ag4 132.8(4) . . ?
Ag6 C45 Ag4 81.15(17) . . ?
C46 C45 Ag5 109.4(4) . . ?
Ag6 C45 Ag5 84.28(17) . . ?
Ag4 C45 Ag5 82.82(17) . . ?
C45 C46 C47 178.3(6) . . ?
C48 C47 C52 118.6(5) . . ?
C48 C47 C46 119.9(5) . . ?
C52 C47 C46 121.5(5) . . ?
C49 C48 C47 120.2(5) . . ?
C50 C49 C48 120.2(6) . . ?
C51 C50 C49 120.5(6) . . ?
C50 C51 C52 120.3(6) . . ?
C51 C52 C47 120.2(6) . . ?
C54 C53 Ag7 151.9(5) . . ?
C54 C53 Ag9 125.7(4) . . ?
Ag7 C53 Ag9 82.23(17) . . ?
C54 C53 Ag8 103.1(4) . . ?
Ag7 C53 Ag8 82.41(18) . . ?
Ag9 C53 Ag8 80.95(18) . . ?
C53 C54 C55 179.9(10) . . ?
C56 C55 C60 118.9(5) . . ?
C56 C55 C54 119.7(5) . . ?
C60 C55 C54 121.5(5) . . ?
C57 C56 C55 120.0(5) . . ?
C58 C57 C56 120.9(6) . . ?
C57 C58 C59 119.4(5) . . ?
C60 C59 C58 121.1(6) . . ?
C59 C60 C55 119.6(6) . . ?
C62 C61 Ag10 138.1(5) . . ?
C62 C61 Ag11 128.8(5) . . ?
Ag10 C61 Ag11 81.53(18) . . ?
C62 C61 Ag12 124.3(4) . . ?
Ag10 C61 Ag12 81.93(18) . . ?
Ag11 C61 Ag12 83.41(19) . . ?
C61 C62 C63 179.4(7) . . ?
C64 C63 C68 119.0(7) . . ?
C64 C63 C62 120.9(7) . . ?
C68 C63 C62 120.1(6) . . ?
C65 C64 C63 121.1(9) . . ?
C66 C65 C64 119.4(10) . . ?
C65 C66 C67 121.9(9) . . ?
C66 C67 C68 118.8(10) . . ?
C63 C68 C67 119.8(9) . . ?
O13 C69 C70 109.6(6) . . ?
C71 C70 C69 113.9(6) . . ?
O14 C72 C73 108.0(5) . . ?
C72 C73 C74 113.9(5) . . ?
O15 C75 C76 108.4(5) . . ?
C75 C76 C77 112.8(5) . . ?
O16 C78 C79B 128.2(8) . . ?
O16 C78 C79 108.9(8) . . ?
C78 C79 C80 112.2(15) . . ?
C78 C79B C80B 101.7(8) . . ?
O17 C81 C82 110.9(4) . . ?
C81 C82 C83 112.2(5) . . ?
O18 C84 C85 109.0(5) . . ?
C86 C85 C84 112.8(7) . . ?
O19 C87 C88 108.0(13) . . ?
C87 C88 C89 103.1(14) . . ?
C88B C87B O19 108.4(15) . . ?
C87B C88B C89B 107.2(15) . . ?
O20 C90 C91 107.9(5) . . ?
C90 C91 C92 111.1(5) . . ?
C94 C93 O21 109.2(6) . . ?
C93 C94 C95 117.0(9) . . ?
O22 C96 C97 104.4(10) . . ?
C98 C97 C96 97.4(7) . . ?
O22 C96B C97B 97(3) . . ?
C98B C97B C96B 138(7) . . ?
O23 C99 C100 110.5(8) . . ?
O23 C99 C00B 107.5(8) . . ?
C101 C100 C99 112.4(11) . . ?
C99 C00B C01B 105.4(11) . . ?
O24 C102 C103 108.6(7) . . ?
O24 C102 C03B 103.3(7) . . ?
C102 C103 C104 103.5(9) . . ?
C04B C03B C102 112.4(10) . . ?
C106 C105 Ag14 145.3(4) . . ?
C106 C105 Ag15 132.3(4) . . ?
Ag14 C105 Ag15 80.54(17) . . ?
C106 C105 Ag13 106.7(4) . . ?
Ag14 C105 Ag13 84.63(17) . . ?
Ag15 C105 Ag13 84.18(17) . . ?
C105 C106 C107 178.8(6) . . ?
C112 C107 C108 119.7(6) . . ?
C112 C107 C106 120.6(6) . . ?
C108 C107 C106 119.7(5) . . ?
C109 C108 C107 120.0(7) . . ?
C110 C109 C108 120.0(9) . . ?
C109 C110 C111 122.4(8) . . ?
C110 C111 C112 118.5(8) . . ?
C107 C112 C111 119.4(8) . . ?
C114 C113 Ag16 129.5(6) . . ?
C114 C113 Ag18 135.9(5) . . ?
Ag16 C113 Ag18 80.3(2) . . ?
C114 C113 Ag17 126.4(5) . . ?
Ag16 C113 Ag17 82.9(2) . . ?
Ag18 C113 Ag17 83.2(2) . . ?
C113 C114 C115 177.3(7) . . ?
C116 C115 C120 117.8(6) . . ?
C116 C115 C114 119.9(6) . . ?
C120 C115 C114 122.2(6) . . ?
C115 C116 C117 121.2(8) . . ?
C118 C117 C116 119.8(8) . . ?
C119 C118 C117 120.4(8) . . ?
C118 C119 C120 119.9(7) . . ?
C119 C120 C115 120.9(7) . . ?
C122 C121 Ag21 155.0(4) . . ?
C122 C121 Ag20 120.5(4) . . ?
Ag21 C121 Ag20 81.59(17) . . ?
C122 C121 Ag19 110.7(4) . . ?
Ag21 C121 Ag19 81.66(17) . . ?
Ag20 C121 Ag19 82.89(17) . . ?
C121 C122 C123 176.7(6) . . ?
C128 C123 C124 118.8(5) . . ?
C128 C123 C122 121.5(5) . . ?
C124 C123 C122 119.7(5) . . ?
C125 C124 C123 120.7(7) . . ?
C126 C125 C124 119.6(7) . . ?
C125 C126 C127 121.6(6) . . ?
C126 C127 C128 119.1(7) . . ?
C127 C128 C123 120.2(6) . . ?
C130 C129 Ag22 124.1(7) . . ?
C130 C129 Ag23 144.2(8) . . ?
Ag22 C129 Ag23 80.3(3) . . ?
C130 C129 Ag24 125.6(8) . . ?
Ag22 C129 Ag24 80.2(3) . . ?
Ag23 C129 Ag24 80.5(3) . . ?
C129 C130 C131 176.9(9) . . ?
C136 C131 C132 116.8(7) . . ?
C136 C131 C130 120.4(7) . . ?
C132 C131 C130 122.8(8) . . ?
C133 C132 C131 119.6(9) . . ?
C134 C133 C132 121.8(9) . . ?
C135 C134 C133 120.6(9) . . ?
C134 C135 C136 120.5(9) . . ?
C135 C136 C131 120.6(8) . . ?
C138 C137 Ag23 124(4) . . ?
C138 C137 Ag22 151(4) . . ?
Ag23 C137 Ag22 80.7(15) . . ?
C138 C137 Ag25 90(3) . . ?
Ag23 C137 Ag25 81.9(14) . . ?
Ag22 C137 Ag25 78.9(15) . . ?
C137 C138 C139 167(4) . . ?
C140 C139 C144 120.0 . . ?
C140 C139 C138 122.9(18) . . ?
C144 C139 C138 117.0(18) . . ?
C139 C140 C141 120.0 . . ?
C142 C141 C140 120.0 . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C139 120.0 . . ?
C1B O1 P1 128.3(7) . . ?
C1 O1 P1 122.0(6) . . ?
C4 O2 P1 128.6(4) . . ?
C7 O3 P2 122.4(4) . . ?
C10 O4 P2 121.9(4) . . ?
C13 O5 P3 120.3(4) . . ?
C16 O6 P3 120.0(4) . . ?
C19 O7 P4 121.5(3) . . ?
C22 O8 P4 120.6(4) . . ?
C25 O9 P5 120.7(4) . . ?
C28 O10 P5 128.5(5) . . ?
C28B O10 P5 113.4(6) . . ?
C31 O11 P6 122.3(3) . . ?
C34 O12 P6 119.8(3) . . ?
C69 O13 P7 122.3(4) . . ?
C72 O14 P7 125.4(3) . . ?
C75 O15 P8 119.8(3) . . ?
C78 O16 P8 119.8(4) . . ?
C81 O17 P9 122.5(3) . . ?
C84 O18 P9 124.0(3) . . ?
C87B O19 P10 129.0(12) . . ?
C87 O19 P10 117.2(12) . . ?
C90 O20 P10 120.7(3) . . ?
C93 O21 P11 121.4(5) . . ?
C96 O22 P11 119.8(6) . . ?
C96B O22 P11 125(2) . . ?
C99 O23 P12 120.5(4) . . ?
C102 O24 P12 123.6(4) . . ?
O2 P1 O1 99.8(2) . . ?
O2 P1 S1 107.03(18) . . ?
O1 P1 S1 109.04(17) . . ?
O2 P1 S2 111.37(19) . . ?
O1 P1 S2 108.84(17) . . ?
S1 P1 S2 119.01(8) . . ?
O4 P2 O3 108.6(2) . . ?
O4 P2 S3 102.85(16) . . ?
O3 P2 S3 111.16(16) . . ?
O4 P2 S4 110.62(15) . . ?
O3 P2 S4 102.31(16) . . ?
S3 P2 S4 121.04(8) . . ?
O5 P3 O6 107.9(2) . . ?
O5 P3 S5 103.78(16) . . ?
O6 P3 S5 110.30(17) . . ?
O5 P3 S6 110.38(17) . . ?
O6 P3 S6 103.70(16) . . ?
S5 P3 S6 120.35(8) . . ?
O8 P4 O7 107.4(2) . . ?
O8 P4 S7 111.11(18) . . ?
O7 P4 S7 103.39(14) . . ?
O8 P4 S8 103.06(16) . . ?
O7 P4 S8 111.08(16) . . ?
S7 P4 S8 120.36(8) . . ?
O10 P5 O9 108.6(3) . . ?
O10 P5 S10 111.31(17) . . ?
O9 P5 S10 102.34(17) . . ?
O10 P5 S9 102.63(17) . . ?
O9 P5 S9 111.31(17) . . ?
S10 P5 S9 120.43(8) . . ?
O12 P6 O11 107.2(2) . . ?
O12 P6 S11 104.25(15) . . ?
O11 P6 S11 110.62(15) . . ?
O12 P6 S12 110.38(15) . . ?
O11 P6 S12 103.00(14) . . ?
S11 P6 S12 120.84(8) . . ?
O14 P7 O13 107.6(2) . . ?
O14 P7 S14 105.91(16) . . ?
O13 P7 S14 103.09(16) . . ?
O14 P7 S13 109.24(16) . . ?
O13 P7 S13 109.50(17) . . ?
S14 P7 S13 120.76(8) . . ?
O16 P8 O15 107.4(2) . . ?
O16 P8 S15 111.15(17) . . ?
O15 P8 S15 104.42(15) . . ?
O16 P8 S16 103.75(16) . . ?
O15 P8 S16 109.71(15) . . ?
S15 P8 S16 119.97(8) . . ?
O18 P9 O17 101.85(19) . . ?
O18 P9 S17 111.07(15) . . ?
O17 P9 S17 109.70(15) . . ?
O18 P9 S18 105.25(14) . . ?
O17 P9 S18 108.84(15) . . ?
S17 P9 S18 118.75(8) . . ?
O19 P10 O20 108.4(2) . . ?
O19 P10 S20 103.97(17) . . ?
O20 P10 S20 109.50(16) . . ?
O19 P10 S19 109.85(17) . . ?
O20 P10 S19 103.91(15) . . ?
S20 P10 S19 120.85(8) . . ?
O22 P11 O21 108.6(3) . . ?
O22 P11 S22 104.4(2) . . ?
O21 P11 S22 109.5(2) . . ?
O22 P11 S21 110.1(2) . . ?
O21 P11 S21 102.55(18) . . ?
S22 P11 S21 121.33(9) . . ?
O23 P12 O24 108.1(2) . . ?
O23 P12 S23 110.99(17) . . ?
O24 P12 S23 102.44(17) . . ?
O23 P12 S24 103.50(17) . . ?
O24 P12 S24 111.62(18) . . ?
S23 P12 S24 119.89(9) . . ?
F4 P13 F1 89.7(5) . . ?
F4 P13 F6 91.5(5) . . ?
F1 P13 F6 88.9(4) . . ?
F4 P13 F3 89.9(4) . . ?
F1 P13 F3 91.5(4) . . ?
F6 P13 F3 178.6(4) . . ?
F4 P13 F2 92.1(5) . . ?
F1 P13 F2 177.8(4) . . ?
F6 P13 F2 92.3(4) . . ?
F3 P13 F2 87.2(4) . . ?
F4 P13 F5 177.8(5) . . ?
F1 P13 F5 88.6(5) . . ?
F6 P13 F5 90.0(4) . . ?
F3 P13 F5 88.7(4) . . ?
F2 P13 F5 89.5(4) . . ?
F12 P14 F11 83.4(10) . . ?
F12 P14 F10 87.4(9) . . ?
F11 P14 F10 170.9(11) . . ?
F12 P14 F9 171.9(9) . . ?
F11 P14 F9 102.3(11) . . ?
F10 P14 F9 86.7(9) . . ?
F12 P14 F8 96.3(8) . . ?
F11 P14 F8 90.3(5) . . ?
F10 P14 F8 91.5(5) . . ?
F9 P14 F8 89.5(5) . . ?
F12 P14 F7 92.3(8) . . ?
F11 P14 F7 89.1(6) . . ?
F10 P14 F7 90.5(5) . . ?
F9 P14 F7 82.2(5) . . ?
F8 P14 F7 171.3(5) . . ?
P1 S1 Ag3 103.35(7) . . ?
P1 S1 Ag6 105.85(6) . . ?
Ag3 S1 Ag6 96.00(4) . . ?
P1 S2 Ag1 102.99(6) . . ?
P1 S2 Ag4 104.67(6) . . ?
Ag1 S2 Ag4 91.75(4) . . ?
P2 S3 Ag7 103.40(6) . . ?
P2 S3 Ag1 103.22(6) . . ?
Ag7 S3 Ag1 98.95(5) . . ?
P2 S4 Ag2 101.75(6) . . ?
P2 S4 Ag9 103.58(6) . . ?
Ag2 S4 Ag9 93.24(4) . . ?
P3 S5 Ag2 105.21(7) . . ?
P3 S5 Ag12 103.71(7) . . ?
Ag2 S5 Ag12 89.83(4) . . ?
P3 S6 Ag3 103.45(7) . . ?
P3 S6 Ag10 101.91(6) . . ?
Ag3 S6 Ag10 101.30(5) . . ?
P4 S7 Ag10 105.24(6) . . ?
P4 S7 Ag6 99.37(6) . . ?
Ag10 S7 Ag6 101.34(5) . . ?
P4 S8 Ag5 102.11(6) . . ?
P4 S8 Ag11 105.24(6) . . ?
Ag5 S8 Ag11 96.62(4) . . ?
P5 S9 Ag4 105.61(7) . . ?
P5 S9 Ag7 100.77(6) . . ?
Ag4 S9 Ag7 103.45(4) . . ?
P5 S10 Ag5 104.11(6) . . ?
P5 S10 Ag8 106.68(7) . . ?
Ag5 S10 Ag8 81.87(4) . . ?
P6 S11 Ag12 98.22(6) . . ?
P6 S11 Ag9 108.27(6) . . ?
Ag12 S11 Ag9 97.24(4) . . ?
P6 S12 Ag8 108.49(6) . . ?
P6 S12 Ag11 100.02(6) . . ?
Ag8 S12 Ag11 90.62(4) . . ?
P7 S13 Ag16 103.14(7) . . ?
P7 S13 Ag13 104.58(7) . . ?
Ag16 S13 Ag13 90.51(5) . . ?
P7 S14 Ag14 103.06(6) . . ?
P7 S14 Ag18 104.86(7) . . ?
Ag14 S14 Ag18 96.25(5) . . ?
P8 S15 Ag25 108.14(9) . . ?
P8 S15 Ag14 104.98(6) . . ?
Ag25 S15 Ag14 81.45(8) . . ?
P8 S15 Ag24 98.37(7) . . ?
Ag14 S15 Ag24 100.30(5) . . ?
P8 S16 Ag15 103.12(7) . . ?
P8 S16 Ag22 104.91(7) . . ?
Ag15 S16 Ag22 95.66(5) . . ?
P9 S17 Ag15 101.73(6) . . ?
P9 S17 Ag21 106.07(6) . . ?
Ag15 S17 Ag21 99.85(4) . . ?
P9 S18 Ag13 104.81(6) . . ?
P9 S18 Ag19 109.37(6) . . ?
Ag13 S18 Ag19 79.10(4) . . ?
P10 S19 Ag16 102.30(7) . . ?
P10 S19 Ag19 107.81(7) . . ?
Ag16 S19 Ag19 93.89(5) . . ?
P10 S20 Ag20 106.98(7) . . ?
P10 S20 Ag17 100.69(7) . . ?
Ag20 S20 Ag17 91.96(5) . . ?
P11 S21 Ag25 108.50(10) . . ?
P11 S21 Ag18 101.38(9) . . ?
Ag25 S21 Ag18 81.98(9) . . ?
P11 S21 Ag24 103.74(8) . . ?
Ag18 S21 Ag24 101.52(5) . . ?
P11 S22 Ag17 100.16(8) . . ?
P11 S22 Ag23 105.22(9) . . ?
Ag17 S22 Ag23 98.10(5) . . ?
P12 S23 Ag22 103.34(7) . . ?
P12 S23 Ag21 102.35(7) . . ?
Ag22 S23 Ag21 102.15(5) . . ?
P12 S24 Ag20 100.81(7) . . ?
P12 S24 Ag23 102.75(7) . . ?
Ag20 S24 Ag23 99.10(5) . . ?

_refine_diff_density_max         1.924
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121

# start Validation Reply Form
_vrf_PLAT220_2b                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio  
RESPONSE: Some elements of disorder were modelled best large ADPs on 
single sites as multiple sites were not resolved.

;
# end Validation Reply Form


