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

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

data_mo_en_y_01_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2194453'
loop_
_audit_author_name
_audit_author_address
'Asutosh Patra'
;Indian Institute of Science Education and Research (IISER), Tirupati
India
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C124 H186 Ag10 F12 N8 O8 P6 S4'
_chemical_formula_sum            'C124 H186 Ag10 F12 N8 O8 P6 S4'
_chemical_formula_weight         3537.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.8356(9)
_cell_length_b                   22.3238(14)
_cell_length_c                   26.6877(15)
_cell_angle_alpha                70.721(2)
_cell_angle_beta                 73.976(2)
_cell_angle_gamma                71.123(2)
_cell_volume                     8796.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.2847
_cell_measurement_theta_max      27.6219
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             3564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.88

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III C28'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'

_diffrn_reflns_number            393575
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         28.915
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             46090
_reflns_number_gt                34011
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'

_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)+(0.1312P)²+28.4931P] 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         46090
_refine_ls_number_parameters     1844
_refine_ls_number_restraints     1116
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.2131
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.058
_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
Ag1 Ag 0.12727(17) 0.42887(13) 0.82124(11) 0.0539(5) Uani 0.716(5) 1 d . U P A
1
Ag2 Ag 0.1432(2) 0.32546(11) 0.70687(12) 0.0299(3) Uani 0.716(5) 1 d . U P A 1
Ag3 Ag 0.2641(3) 0.1699(2) 0.65406(17) 0.0432(8) Uani 0.716(5) 1 d . U P A 1
Ag4 Ag 0.1935(3) 0.24883(13) 0.81031(16) 0.0359(4) Uani 0.716(5) 1 d . U P A 1
Ag5 Ag 0.39281(19) 0.2343(2) 0.64566(17) 0.0322(4) Uani 0.716(5) 1 d . U P A 1
Ag6 Ag 0.2869(3) 0.1047(2) 0.76484(13) 0.0479(8) Uani 0.716(5) 1 d . U P A 1
Ag7 Ag 0.45282(14) -0.00270(14) 0.66168(11) 0.0551(4) Uani 0.716(5) 1 d . U P A
1
Ag8 Ag 0.58589(16) 0.07195(14) 0.64218(10) 0.0489(3) Uani 0.716(5) 1 d . U P A
1
Ag9 Ag 0.60962(7) -0.03911(7) 0.63366(8) 0.0968(6) Uani 0.716(5) 1 d . U P A 1
Ag1A Ag 0.4385(3) 0.1676(3) 0.7555(2) 0.0475(8) Uani 0.716(5) 1 d . U P A 1
Ag1' Ag 0.1480(3) 0.4324(3) 0.8150(3) 0.0465(10) Uani 0.284(5) 1 d . U P A 2
Ag2' Ag 0.1429(6) 0.3395(3) 0.7063(4) 0.0304(8) Uani 0.284(5) 1 d . U P A 2
Ag3' Ag 0.2708(7) 0.1597(6) 0.6568(3) 0.0310(8) Uani 0.284(5) 1 d . U P A 2
Ag4' Ag 0.1898(7) 0.2634(4) 0.8085(4) 0.0424(13) Uani 0.284(5) 1 d . U P A 2
Ag5' Ag 0.3772(5) 0.2406(6) 0.6511(5) 0.0328(10) Uani 0.284(5) 1 d . U P A 2
Ag6' Ag 0.2911(6) 0.0956(5) 0.7651(2) 0.0315(8) Uani 0.284(5) 1 d . U P A 2
Ag7' Ag 0.4488(6) 0.0105(4) 0.6576(4) 0.086(2) Uani 0.284(5) 1 d . U P A 2
Ag8' Ag 0.5853(5) 0.0855(4) 0.6370(3) 0.075(2) Uani 0.284(5) 1 d . U P A 2
Ag9' Ag 0.6010(7) -0.0126(6) 0.5960(6) 0.247(3) Uani 0.284(5) 1 d . U P A 2
Ag1B Ag 0.4401(8) 0.1612(6) 0.7532(5) 0.0311(9) Uani 0.284(5) 1 d . U P A 2
S1 S 0.9369(2) -0.07676(15) 0.87611(12) 0.0687(8) Uani 0.704(5) 1 d D U P B 1
C12A C 0.8779(6) -0.0917(5) 0.8374(4) 0.079(2) Uani 0.704(5) 1 d D U P B 1
F1 F 0.8817(6) -0.1577(3) 0.8555(3) 0.094(2) Uani 0.704(5) 1 d D U P B 1
F2 F 0.9196(8) -0.0854(6) 0.7840(4) 0.113(3) Uani 0.704(5) 1 d D U P B 1
F3 F 0.7941(5) -0.0574(4) 0.8437(4) 0.095(2) Uani 0.704(5) 1 d D U P B 1
S1' S 0.8808(5) -0.0430(4) 0.8614(3) 0.085(2) Uani 0.296(5) 1 d D U P B 2
C12B C 0.8731(15) -0.1032(10) 0.8336(10) 0.095(3) Uani 0.296(5) 1 d D U P B 2
F1' F 0.9183(12) -0.0556(9) 0.8193(8) 0.099(3) Uani 0.296(5) 1 d D U P B 2
F2' F 0.8939(18) -0.0653(14) 0.7815(10) 0.095(3) Uani 0.296(5) 1 d D U P B 2
F3' F 0.7924(13) -0.0964(11) 0.8254(9) 0.103(4) Uani 0.296(5) 1 d D U P B 2
S2 S 0.8642(2) 0.05533(15) 0.87350(12) 0.0988(8) Uani 1 1 d . . . . .
S3 S 0.33734(18) 0.39499(17) 0.31895(12) 0.1004(8) Uani 1 1 d . . . . .
S4 S 0.30693(19) 0.51895(15) 0.24751(11) 0.0885(7) Uani 1 1 d . . . . .
P1 P 0.1849(2) 0.49159(12) 0.85519(8) 0.0903(9) Uani 1 1 d . . . . .
P2 P 0.08829(10) 0.35734(8) 0.79120(6) 0.0446(3) Uani 1 1 d . . . . .
P3 P 0.24035(8) 0.28242(7) 0.63748(5) 0.0368(3) Uani 1 1 d . . . . .
P4 P 0.30987(11) 0.05067(8) 0.69404(7) 0.0499(4) Uani 1 1 d . . . . .
P5 P 0.31073(9) 0.15844(8) 0.81949(6) 0.0430(3) Uani 1 1 d . . . . .
P6 P 0.52876(9) 0.17381(7) 0.66673(6) 0.0436(3) Uani 1 1 d . . . . .
F4 F 0.9310(6) 0.0064(5) 0.9622(3) 0.134(3) Uani 1 1 d . . . . .
F5 F 0.9845(5) 0.0821(5) 0.9031(5) 0.169(4) Uani 1 1 d . . . . .
F6 F 0.8581(6) 0.1077(4) 0.9489(4) 0.146(3) Uani 1 1 d . U . . .
F7 F 0.3203(8) 0.2822(5) 0.3217(5) 0.199(5) Uani 1 1 d . . . . .
F8 F 0.2630(5) 0.6262(4) 0.2763(4) 0.145(3) Uani 1 1 d . U . . .
F9 F 0.4147(6) 0.3170(4) 0.2551(4) 0.153(3) Uani 1 1 d . U . . .
F10 F 0.2764(6) 0.3593(4) 0.2560(4) 0.147(3) Uani 1 1 d . . . . .
F11 F 0.2788(5) 0.5474(4) 0.3401(3) 0.124(2) Uani 1 1 d . . . . .
F12 F 0.3903(4) 0.5704(4) 0.2852(3) 0.117(2) Uani 1 1 d . U . . .
O1 O 0.8962(7) -0.0934(4) 0.9288(3) 0.123(3) Uani 1 1 d . U . . .
O2 O 1.0200(7) -0.1113(5) 0.8608(5) 0.145(4) Uani 1 1 d . . . . .
O3 O 0.7870(5) 0.0405(4) 0.9033(3) 0.116(3) Uani 1 1 d . . . . .
O4 O 0.8629(7) 0.1149(5) 0.8333(4) 0.134(3) Uani 1 1 d . . . . .
O5 O 0.2511(5) 0.4152(5) 0.3469(3) 0.125(3) Uani 1 1 d . U . . .
O6 O 0.4044(5) 0.3569(6) 0.3492(4) 0.137(3) Uani 1 1 d . . . . .
O7 O 0.3497(8) 0.5504(5) 0.1960(4) 0.143(4) Uani 1 1 d . . . . .
O8 O 0.2166(4) 0.5225(4) 0.2572(3) 0.0911(19) Uani 1 1 d . . . . .
N1 N 0.2844(4) 0.5779(3) 0.7947(2) 0.0585(14) Uani 1 1 d . . . . .
N2 N -0.0425(4) 0.3442(3) 0.8805(2) 0.0553(13) Uani 1 1 d . . . . .
N3 N 0.2379(4) -0.0341(3) 0.6774(3) 0.0744(19) Uani 1 1 d . . . . .
N4 N 0.3664(3) 0.0737(2) 0.91171(18) 0.0434(10) Uani 1 1 d . . . . .
N5 N 0.1800(3) 0.3784(3) 0.55192(18) 0.0439(10) Uani 1 1 d . . . . .
N6 N 0.6703(3) 0.2228(3) 0.62038(19) 0.0490(12) Uani 1 1 d . . . . .
N7 N 0.9379(7) -0.0021(4) 0.8529(5) 0.123(3) Uani 1 1 d D U . . .
N8 N 0.3649(5) 0.4497(4) 0.2694(4) 0.088(2) Uani 1 1 d . . . . .
C1 C 0.2181(5) 0.6343(3) 0.8063(3) 0.0624(19) Uani 1 1 d . . . . .
C2 C 0.2077(5) 0.6510(4) 0.8533(4) 0.077(3) Uani 1 1 d . . . . .
C3 C 0.1455(7) 0.7095(6) 0.8596(5) 0.097(3) Uani 1 1 d . U . . .
H3 H 0.137042 0.723240 0.891242 0.116 Uiso 1 1 calc R U . . .
C4 C 0.0989(8) 0.7453(6) 0.8226(6) 0.107(3) Uani 1 1 d . U . . .
H4 H 0.060006 0.785658 0.827067 0.128 Uiso 1 1 calc R U . . .
C5 C 0.1053(8) 0.7253(6) 0.7765(6) 0.112(4) Uani 1 1 d . U . . .
H5 H 0.069008 0.751081 0.751279 0.134 Uiso 1 1 calc R U . . .
C6 C 0.1634(5) 0.6690(4) 0.7681(4) 0.078(3) Uani 1 1 d . . . . .
C7 C 0.3723(5) 0.5818(5) 0.7643(3) 0.074(2) Uani 1 1 d . . . . .
C8 C 0.4063(7) 0.5126(6) 0.7570(5) 0.102(4) Uani 1 1 d . . . . .
H8A H 0.401586 0.513529 0.720536 0.122 Uiso 1 1 calc R U . . .
H8B H 0.467442 0.496121 0.759751 0.122 Uiso 1 1 calc R U . . .
C9 C 0.3570(8) 0.4676(4) 0.7990(4) 0.087(3) Uani 1 1 d D . . . .
C10 C 0.2737(6) 0.5175(4) 0.8119(3) 0.070(2) Uani 1 1 d . . . . .
C11 C 0.2549(7) 0.6096(5) 0.8990(4) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.298957 0.572231 0.886718 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3008(8) 0.6468(6) 0.9159(4) 0.101(4) Uani 1 1 d . . . . .
H12A H 0.332710 0.616548 0.944054 0.151 Uiso 1 1 calc R U . . .
H12B H 0.258607 0.682311 0.930071 0.151 Uiso 1 1 calc R U . . .
H12C H 0.340472 0.665336 0.884542 0.151 Uiso 1 1 calc R U . . .
C13 C 0.1633(7) 0.6456(5) 0.7201(4) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.212615 0.606174 0.718050 0.109 Uiso 1 1 calc R U . . .
C14 C 0.0827(8) 0.6253(5) 0.7292(5) 0.098(3) Uani 1 1 d . . . . .
H14A H 0.073000 0.625429 0.694644 0.146 Uiso 1 1 calc R U . . .
H14B H 0.034375 0.656152 0.745325 0.146 Uiso 1 1 calc R U . . .
H14C H 0.088032 0.581042 0.753764 0.146 Uiso 1 1 calc R U . . .
C15 C 0.3700(6) 0.6326(6) 0.7108(4) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.428350 0.635383 0.692680 0.140 Uiso 1 1 calc R U . . .
H15B H 0.335880 0.675377 0.716767 0.140 Uiso 1 1 calc R U . . .
H15C H 0.344255 0.620285 0.688204 0.140 Uiso 1 1 calc R U . . .
C16 C 0.4191(6) 0.5977(5) 0.7971(4) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.477568 0.597815 0.777381 0.115 Uiso 1 1 calc R U . . .
H16B H 0.420814 0.564581 0.831946 0.115 Uiso 1 1 calc R U . . .
H16C H 0.389286 0.641090 0.803165 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4202(17) 0.4350(13) 0.8381(11) 0.064(6) Uani 0.38(3) 1 d D U P C 1
H17A H 0.401259 0.398661 0.866409 0.097 Uiso 0.38(3) 1 calc R U P C 1
H17B H 0.422533 0.467443 0.854714 0.097 Uiso 0.38(3) 1 calc R U P C 1
H17C H 0.477196 0.418200 0.818227 0.097 Uiso 0.38(3) 1 calc R U P C 1
C17' C 0.3817(15) 0.4306(7) 0.8552(5) 0.070(4) Uani 0.62(3) 1 d D U P C 2
H17D H 0.339609 0.406050 0.877481 0.104 Uiso 0.62(3) 1 calc R U P C 2
H17E H 0.382675 0.462360 0.872935 0.104 Uiso 0.62(3) 1 calc R U P C 2
H17F H 0.438426 0.400114 0.850605 0.104 Uiso 0.62(3) 1 calc R U P C 2
C18 C 0.3447(8) 0.4156(4) 0.7768(4) 0.097(4) Uani 1 1 d . . . . .
H18A H 0.307315 0.390286 0.804634 0.146 Uiso 1 1 calc R U . . .
H18B H 0.400315 0.385943 0.767201 0.146 Uiso 1 1 calc R U . . .
H18C H 0.318556 0.437784 0.744704 0.146 Uiso 1 1 calc R U . . .
C19 C -0.0012(4) 0.3281(3) 0.8344(2) 0.0498(13) Uani 1 1 d . . . . .
C20 C -0.1147(6) 0.3109(5) 0.9095(3) 0.075(2) Uani 1 1 d . . . . .
C21 C -0.2022(6) 0.3603(7) 0.9156(5) 0.114(4) Uani 1 1 d . U . . .
H21A H -0.246280 0.336743 0.935384 0.171 Uiso 1 1 calc R U . . .
H21B H -0.214711 0.386001 0.879741 0.171 Uiso 1 1 calc R U . . .
H21C H -0.201443 0.389840 0.935611 0.171 Uiso 1 1 calc R U . . .
C22 C 0.1918(8) 0.5803(6) 0.9491(4) 0.107(3) Uani 1 1 d . U . . .
H22A H 0.218685 0.562997 0.980978 0.161 Uiso 1 1 calc R U . . .
H22B H 0.177509 0.544842 0.942332 0.161 Uiso 1 1 calc R U . . .
H22C H 0.139531 0.614792 0.955446 0.161 Uiso 1 1 calc R U . . .
C23 C 0.1715(9) 0.6972(6) 0.6643(5) 0.131(5) Uani 1 1 d . U . . .
H23A H 0.178593 0.676621 0.635526 0.197 Uiso 1 1 calc R U . . .
H23B H 0.221289 0.713946 0.658603 0.197 Uiso 1 1 calc R U . . .
H23C H 0.119749 0.733623 0.663495 0.197 Uiso 1 1 calc R U . . .
C24 C 0.2273(4) 0.0181(3) 0.6950(3) 0.0540(15) Uani 1 1 d . . . . .
C25 C 0.1541(7) -0.0507(5) 0.6823(5) 0.092(3) Uani 1 1 d D U . . .
C26 C 0.0926(7) -0.0074(5) 0.7167(6) 0.116(5) Uani 1 1 d . . . . .
H26A H 0.038538 0.013158 0.702745 0.139 Uiso 1 1 calc R U . . .
H26B H 0.079330 -0.034156 0.754295 0.139 Uiso 1 1 calc R U . . .
C27 C 0.1312(5) 0.0447(4) 0.7158(4) 0.076(2) Uani 1 1 d . . . . .
C28 C 0.3036(4) 0.1025(3) 0.8856(2) 0.0427(12) Uani 1 1 d . . . . .
C29 C 0.2218(4) 0.0840(3) 0.9194(2) 0.0469(13) Uani 1 1 d . . . . .
C30 C 0.2545(4) 0.0277(3) 0.9670(2) 0.0515(14) Uani 1 1 d . . . . .
H30A H 0.213537 0.031264 1.001261 0.062 Uiso 1 1 calc R U . . .
H30B H 0.260788 -0.015240 0.961210 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3405(4) 0.0336(3) 0.9699(2) 0.0473(13) Uani 1 1 d . . . . .
C32 C -0.0435(4) 0.2851(4) 0.8226(2) 0.0539(15) Uani 1 1 d . . . . .
C33 C -0.0882(7) 0.3241(5) 0.7772(5) 0.097(3) Uani 1 1 d . . . . .
H33A H -0.129304 0.302174 0.775996 0.145 Uiso 1 1 calc R U . . .
H33B H -0.046427 0.328075 0.743187 0.145 Uiso 1 1 calc R U . . .
H33C H -0.118501 0.367878 0.782188 0.145 Uiso 1 1 calc R U . . .
C34 C -0.0283(4) 0.3925(4) 0.8990(3) 0.0557(15) Uani 1 1 d . . . . .
C35 C -0.0710(5) 0.4585(4) 0.8805(3) 0.0626(18) Uani 1 1 d . . . . .
C36 C -0.0627(6) 0.5046(4) 0.9024(3) 0.075(2) Uani 1 1 d . . . . .
H36 H -0.092661 0.549425 0.891397 0.090 Uiso 1 1 calc R U . . .
C37 C -0.0098(7) 0.4843(5) 0.9407(3) 0.077(2) Uani 1 1 d . . . . .
H37 H -0.002730 0.515841 0.954729 0.092 Uiso 1 1 calc R U . . .
C38 C 0.0313(5) 0.4201(4) 0.9578(3) 0.0658(18) Uani 1 1 d . . . . .
H38 H 0.065415 0.407418 0.984374 0.079 Uiso 1 1 calc R U . . .
C39 C 0.0249(5) 0.3729(4) 0.9377(3) 0.0595(16) Uani 1 1 d . . . . .
C40 C -0.1001(8) 0.2632(7) 0.8778(4) 0.105(3) Uani 1 1 d . U . . .
H40A H -0.155484 0.261846 0.872607 0.125 Uiso 1 1 calc R U . . .
H40B H -0.071605 0.218658 0.897464 0.125 Uiso 1 1 calc R U . . .
C41 C -0.1018(6) 0.2707(5) 0.9660(4) 0.091(3) Uani 1 1 d . . . . .
H41A H -0.143797 0.244475 0.982060 0.136 Uiso 1 1 calc R U . . .
H41B H -0.109354 0.300130 0.988232 0.136 Uiso 1 1 calc R U . . .
H41C H -0.043980 0.241456 0.964431 0.136 Uiso 1 1 calc R U . . .
C42 C 0.2344(4) 0.3225(3) 0.5689(2) 0.0450(12) Uani 1 1 d . . . . .
C43 C 0.2990(5) 0.3028(4) 0.5199(3) 0.093(3) Uani 1 1 d D . . . .
C44 C 0.2644(5) 0.3499(4) 0.4734(3) 0.0634(19) Uani 1 1 d . . . . .
H44A H 0.243750 0.326977 0.455498 0.076 Uiso 1 1 calc R U . . .
H44B H 0.310258 0.368586 0.447130 0.076 Uiso 1 1 calc R U . . .
C45 C 0.1915(4) 0.4049(4) 0.4898(2) 0.0585(17) Uani 1 1 d . . . . .
C46 C 0.5921(3) 0.2298(3) 0.6499(2) 0.0423(12) Uani 1 1 d . . . . .
C47 C 0.5647(4) 0.2919(3) 0.6700(2) 0.0474(13) Uani 1 1 d . . . . .
C48 C 0.6312(5) 0.3288(4) 0.6315(3) 0.0608(18) Uani 1 1 d . . . . .
H48A H 0.606674 0.360886 0.600330 0.073 Uiso 1 1 calc R U . . .
H48B H 0.647177 0.352912 0.650744 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7095(4) 0.2793(4) 0.6118(3) 0.0605(18) Uani 1 1 d . . . . .
C50 C 0.3232(8) -0.0671(5) 0.6480(6) 0.060(3) Uani 0.621(13) 1 d D U P C 1
C51 C 0.3688(7) -0.1223(5) 0.6816(6) 0.060(3) Uani 0.621(13) 1 d D U P C 1
C52 C 0.4443(9) -0.1586(7) 0.6564(7) 0.079(3) Uani 0.621(13) 1 d D U P C 1
H52 H 0.476563 -0.197175 0.677645 0.095 Uiso 0.621(13) 1 calc R U P C 1
C53 C 0.4734(12) -0.1393(8) 0.6010(6) 0.092(4) Uani 0.621(13) 1 d D U P C 1
H53 H 0.523936 -0.165758 0.584669 0.111 Uiso 0.621(13) 1 calc R U P C 1
C54 C 0.4290(10) -0.0814(8) 0.5688(8) 0.094(4) Uani 0.621(13) 1 d D U P C 1
H54 H 0.450137 -0.067552 0.531109 0.113 Uiso 0.621(13) 1 calc R U P C 1
C55 C 0.3535(9) -0.0447(8) 0.5930(6) 0.076(3) Uani 0.621(13) 1 d D U P C 1
C97 C 0.3061(15) 0.0216(11) 0.5584(9) 0.101(4) Uani 0.621(13) 1 d D U P C 1
H97 H 0.247949 0.043424 0.575713 0.121 Uiso 0.621(13) 1 calc R U P C 1
C99 C 0.3147(17) 0.0144(13) 0.5063(9) 0.135(6) Uani 0.621(13) 1 d D U P C 1
H99A H 0.257951 0.022096 0.498741 0.202 Uiso 0.621(13) 1 calc R U P C 1
H99B H 0.348293 -0.030103 0.504723 0.202 Uiso 0.621(13) 1 calc R U P C 1
H99C H 0.343849 0.046366 0.479244 0.202 Uiso 0.621(13) 1 calc R U P C 1
C50' C 0.3165(15) -0.0788(11) 0.6740(10) 0.071(4) Uani 0.379(13) 1 d D U P C 2
C51' C 0.3570(13) -0.1312(10) 0.7113(11) 0.067(4) Uani 0.379(13) 1 d D U P C 2
C52' C 0.4356(15) -0.1684(13) 0.6897(12) 0.090(5) Uani 0.379(13) 1 d D U P C 2
H52' H 0.469288 -0.201816 0.713760 0.108 Uiso 0.379(13) 1 calc R U P C 2
C53' C 0.467(2) -0.1584(14) 0.6340(11) 0.091(5) Uani 0.379(13) 1 d D U P C 2
H53' H 0.515671 -0.190014 0.622442 0.109 Uiso 0.379(13) 1 calc R U P C 2
C54' C 0.4315(16) -0.1063(13) 0.5948(12) 0.091(5) Uani 0.379(13) 1 d D U P C 2
H54' H 0.454215 -0.097478 0.557081 0.109 Uiso 0.379(13) 1 calc R U P C 2
C55' C 0.3564(15) -0.0683(13) 0.6197(11) 0.081(5) Uani 0.379(13) 1 d D U P C 2
C97' C 0.326(3) -0.0093(17) 0.5725(14) 0.113(12) Uani 0.379(13) 1 d D U P C 2
H97C H 0.272333 0.013370 0.593516 0.136 Uiso 0.379(13) 1 calc R U P C 2
C99' C 0.280(3) -0.028(2) 0.5300(17) 0.135(6) Uani 0.379(13) 1 d D U P C 2
H99D H 0.225085 0.004296 0.525013 0.202 Uiso 0.379(13) 1 calc R U P C 2
H99E H 0.270040 -0.071975 0.546443 0.202 Uiso 0.379(13) 1 calc R U P C 2
H99F H 0.318261 -0.026972 0.494858 0.202 Uiso 0.379(13) 1 calc R U P C 2
C56 C 0.1346(13) -0.0360(10) 0.6261(6) 0.178(8) Uani 1 1 d D U . . .
H56A H 0.085448 -0.052338 0.629290 0.268 Uiso 1 1 calc R U . . .
H56B H 0.184492 -0.057872 0.603333 0.268 Uiso 1 1 calc R U . . .
H56C H 0.121463 0.011457 0.609675 0.268 Uiso 1 1 calc R U . . .
C57 C 0.1575(8) -0.1224(5) 0.7137(7) 0.138(5) Uani 1 1 d . U . . .
H57A H 0.099872 -0.129088 0.723295 0.207 Uiso 1 1 calc R U . . .
H57B H 0.179656 -0.132663 0.746689 0.207 Uiso 1 1 calc R U . . .
H57C H 0.195148 -0.151293 0.691154 0.207 Uiso 1 1 calc R U . . .
C58 C 0.1099(8) 0.0601(10) 0.7706(7) 0.153(6) Uani 1 1 d . U . . .
H58A H 0.047786 0.074630 0.781616 0.230 Uiso 1 1 calc R U . . .
H58B H 0.135908 0.094889 0.767551 0.230 Uiso 1 1 calc R U . . .
H58C H 0.132568 0.020503 0.797686 0.230 Uiso 1 1 calc R U . . .
C59 C 0.0924(8) 0.1090(6) 0.6805(7) 0.126(4) Uani 1 1 d . U . . .
H59A H 0.030455 0.115126 0.686664 0.189 Uiso 1 1 calc R U . . .
H59B H 0.117067 0.109713 0.642504 0.189 Uiso 1 1 calc R U . . .
H59C H 0.104077 0.144424 0.688969 0.189 Uiso 1 1 calc R U . . .
C60 C 0.1579(4) 0.1416(4) 0.9381(3) 0.0614(18) Uani 1 1 d . . . . .
H60A H 0.109117 0.127021 0.963524 0.092 Uiso 1 1 calc R U . . .
H60B H 0.138052 0.175857 0.906859 0.092 Uiso 1 1 calc R U . . .
H60C H 0.185251 0.159217 0.956120 0.092 Uiso 1 1 calc R U . . .
C61 C 0.1790(5) 0.0600(4) 0.8888(3) 0.068(2) Uani 1 1 d . . . . .
H61A H 0.130365 0.044327 0.913311 0.103 Uiso 1 1 calc R U . . .
H61B H 0.220406 0.024046 0.874829 0.103 Uiso 1 1 calc R U . . .
H61C H 0.158966 0.096210 0.858604 0.103 Uiso 1 1 calc R U . . .
C62 C 0.3339(5) 0.0718(4) 1.0097(3) 0.0623(18) Uani 1 1 d . . . . .
H62A H 0.312516 0.047876 1.046486 0.093 Uiso 1 1 calc R U . . .
H62B H 0.294561 0.115315 1.000345 0.093 Uiso 1 1 calc R U . . .
H62C H 0.390567 0.076638 1.007924 0.093 Uiso 1 1 calc R U . . .
C63 C 0.4031(5) -0.0333(3) 0.9839(3) 0.0603(17) Uani 1 1 d . . . . .
H63A H 0.385927 -0.055761 1.021940 0.090 Uiso 1 1 calc R U . . .
H63B H 0.460635 -0.027679 0.977983 0.090 Uiso 1 1 calc R U . . .
H63C H 0.403023 -0.059571 0.960894 0.090 Uiso 1 1 calc R U . . .
C64 C 0.4535(4) 0.0816(3) 0.8911(2) 0.0468(13) Uani 1 1 d . . . . .
C65 C 0.4723(4) 0.1366(3) 0.8949(2) 0.0512(14) Uani 1 1 d . . . . .
C66 C 0.5565(5) 0.1411(4) 0.8759(3) 0.067(2) Uani 1 1 d . . . . .
H66 H 0.571571 0.177783 0.877547 0.081 Uiso 1 1 calc R U . . .
C67 C 0.6184(5) 0.0930(5) 0.8548(3) 0.072(2) Uani 1 1 d . . . . .
H67 H 0.675901 0.096134 0.843582 0.086 Uiso 1 1 calc R U . . .
C68 C 0.5978(4) 0.0399(4) 0.8499(3) 0.0598(17) Uani 1 1 d . . . . .
H68 H 0.641096 0.007909 0.834456 0.072 Uiso 1 1 calc R U . . .
C69 C 0.5150(4) 0.0332(3) 0.8671(2) 0.0481(13) Uani 1 1 d . . . . .
C70 C 0.0156(5) 0.2242(4) 0.8063(4) 0.078(2) Uani 1 1 d . . . . .
H70A H -0.018375 0.198907 0.801420 0.117 Uiso 1 1 calc R U . . .
H70B H 0.048703 0.197087 0.834622 0.117 Uiso 1 1 calc R U . . .
H70C H 0.054678 0.237194 0.772294 0.117 Uiso 1 1 calc R U . . .
C71 C -0.1247(5) 0.4854(4) 0.8363(3) 0.0627(17) Uani 1 1 d . . . . .
H71 H -0.131635 0.447469 0.827344 0.075 Uiso 1 1 calc R U . . .
C72 C -0.0828(6) 0.5270(4) 0.7859(3) 0.069(2) Uani 1 1 d . . . . .
H72A H -0.122084 0.547989 0.760344 0.103 Uiso 1 1 calc R U . . .
H72B H -0.030555 0.499421 0.769469 0.103 Uiso 1 1 calc R U . . .
H72C H -0.068325 0.560836 0.794984 0.103 Uiso 1 1 calc R U . . .
C73 C 0.0794(5) 0.3051(4) 0.9557(3) 0.0592(16) Uani 1 1 d . . . . .
H73 H 0.067058 0.276457 0.938384 0.071 Uiso 1 1 calc R U . . .
C74 C 0.0629(7) 0.2741(5) 1.0184(3) 0.084(3) Uani 1 1 d . . . . .
H74A H 0.103225 0.230884 1.027071 0.126 Uiso 1 1 calc R U . . .
H74B H 0.004251 0.269179 1.030585 0.126 Uiso 1 1 calc R U . . .
H74C H 0.070745 0.302727 1.036603 0.126 Uiso 1 1 calc R U . . .
C75 C 0.3691(10) 0.2465(7) 0.5234(9) 0.078(3) Uani 0.530(15) 1 d D U P D 1
H75A H 0.392157 0.238355 0.487571 0.117 Uiso 0.530(15) 1 calc R U P D 1
H75B H 0.349927 0.208459 0.548716 0.117 Uiso 0.530(15) 1 calc R U P D 1
H75C H 0.413581 0.253733 0.536152 0.117 Uiso 0.530(15) 1 calc R U P D 1
C76 C 0.3800(8) 0.3221(8) 0.5153(6) 0.067(3) Uani 0.530(15) 1 d D U P D 1
H76A H 0.409355 0.292865 0.544935 0.100 Uiso 0.530(15) 1 calc R U P D 1
H76B H 0.365210 0.367510 0.517380 0.100 Uiso 0.530(15) 1 calc R U P D 1
H76C H 0.417802 0.318179 0.480637 0.100 Uiso 0.530(15) 1 calc R U P D 1
C75' C 0.3219(11) 0.2329(6) 0.5249(7) 0.062(3) Uani 0.470(15) 1 d D U P D 2
H75D H 0.266691 0.265563 0.523472 0.093 Uiso 0.470(15) 1 calc R U P D 2
H75E H 0.319231 0.200322 0.560057 0.093 Uiso 0.470(15) 1 calc R U P D 2
H75F H 0.335173 0.210972 0.496116 0.093 Uiso 0.470(15) 1 calc R U P D 2
C76' C 0.3847(8) 0.2636(9) 0.5177(10) 0.075(3) Uani 0.470(15) 1 d D U P D 2
H76D H 0.440928 0.234194 0.508707 0.113 Uiso 0.470(15) 1 calc R U P D 2
H76E H 0.381010 0.274467 0.551108 0.113 Uiso 0.470(15) 1 calc R U P D 2
H76F H 0.376917 0.303914 0.488202 0.113 Uiso 0.470(15) 1 calc R U P D 2
C77 C 0.2136(8) 0.4694(5) 0.4718(3) 0.095(3) Uani 1 1 d . . . . .
H77A H 0.223235 0.484559 0.432211 0.142 Uiso 1 1 calc R U . . .
H77B H 0.265587 0.464236 0.484207 0.142 Uiso 1 1 calc R U . . .
H77C H 0.166388 0.501596 0.487047 0.142 Uiso 1 1 calc R U . . .
C78 C 0.1114(5) 0.4132(5) 0.4699(3) 0.084(3) Uani 1 1 d . . . . .
H78A H 0.122205 0.427334 0.430274 0.126 Uiso 1 1 calc R U . . .
H78B H 0.064520 0.446414 0.484197 0.126 Uiso 1 1 calc R U . . .
H78C H 0.095821 0.371311 0.482289 0.126 Uiso 1 1 calc R U . . .
C79 C 0.1115(3) 0.4122(3) 0.5869(2) 0.0392(11) Uani 1 1 d . . . . .
C80 C 0.1247(4) 0.4601(3) 0.6056(2) 0.0451(12) Uani 1 1 d . . . . .
C81 C 0.0561(4) 0.4926(3) 0.6379(2) 0.0487(13) Uani 1 1 d . . . . .
H81 H 0.063516 0.524837 0.650922 0.058 Uiso 1 1 calc R U . . .
C82 C -0.0224(4) 0.4791(3) 0.6516(2) 0.0524(15) Uani 1 1 d . . . . .
H82 H -0.069063 0.503118 0.672696 0.063 Uiso 1 1 calc R U . . .
C83 C -0.0334(4) 0.4299(3) 0.6344(3) 0.0502(14) Uani 1 1 d . . . . .
H83 H -0.087596 0.420387 0.644606 0.060 Uiso 1 1 calc R U . . .
C84 C 0.0332(3) 0.3945(3) 0.6028(2) 0.0417(11) Uani 1 1 d . . . . .
C85 C 0.5734(5) 0.2711(5) 0.7295(3) 0.067(2) Uani 1 1 d . . . . .
H85A H 0.566526 0.310139 0.741154 0.101 Uiso 1 1 calc R U . . .
H85B H 0.630017 0.241423 0.733578 0.101 Uiso 1 1 calc R U . . .
H85C H 0.529234 0.248628 0.751865 0.101 Uiso 1 1 calc R U . . .
C86 C 0.4750(4) 0.3338(3) 0.6638(3) 0.0530(14) Uani 1 1 d . . . . .
H86A H 0.464543 0.374091 0.674444 0.079 Uiso 1 1 calc R U . . .
H86B H 0.433356 0.309228 0.686866 0.079 Uiso 1 1 calc R U . . .
H86C H 0.469324 0.345106 0.625959 0.079 Uiso 1 1 calc R U . . .
C87 C 0.7471(5) 0.3049(5) 0.5530(4) 0.089(3) Uani 1 1 d . . . . .
H87A H 0.770642 0.341439 0.548915 0.133 Uiso 1 1 calc R U . . .
H87B H 0.702331 0.320264 0.531360 0.133 Uiso 1 1 calc R U . . .
H87C H 0.792733 0.269696 0.540462 0.133 Uiso 1 1 calc R U . . .
C88 C 0.7799(5) 0.2563(5) 0.6461(4) 0.078(2) Uani 1 1 d . . . . .
H88A H 0.796100 0.294511 0.646519 0.117 Uiso 1 1 calc R U . . .
H88B H 0.830102 0.226426 0.630271 0.117 Uiso 1 1 calc R U . . .
H88C H 0.758181 0.233425 0.683136 0.117 Uiso 1 1 calc R U . . .
C89 C 0.7175(4) 0.1681(4) 0.5975(3) 0.0576(16) Uani 1 1 d . . . . .
C90 C 0.7114(5) 0.1708(5) 0.5456(3) 0.071(2) Uani 1 1 d . . . . .
C91 C 0.7609(6) 0.1209(6) 0.5238(4) 0.095(3) Uani 1 1 d . . . . .
H91 H 0.757319 0.123254 0.488269 0.114 Uiso 1 1 calc R U . . .
C92 C 0.8165(6) 0.0665(5) 0.5506(5) 0.093(3) Uani 1 1 d . . . . .
H92 H 0.851516 0.032889 0.533745 0.112 Uiso 1 1 calc R U . . .
C93 C 0.8187(5) 0.0633(5) 0.6025(4) 0.081(3) Uani 1 1 d . . . . .
H93 H 0.854980 0.025760 0.622018 0.097 Uiso 1 1 calc R U . . .
C94 C 0.7703(4) 0.1124(4) 0.6279(3) 0.0595(17) Uani 1 1 d . . . . .
C95 C 0.3394(7) -0.1437(4) 0.7464(5) 0.088(3) Uani 1 1 d D U . . .
H95 H 0.284269 -0.110421 0.753483 0.105 Uiso 1 1 calc R U . C 1
C96 C 0.3972(9) -0.1326(7) 0.7754(6) 0.125(4) Uani 1 1 d . U . . .
H96A H 0.365521 -0.127119 0.811132 0.187 Uiso 1 1 calc R U . C 2
H96B H 0.416334 -0.092942 0.754212 0.187 Uiso 1 1 calc R U . C 2
H96C H 0.446935 -0.170445 0.779698 0.187 Uiso 1 1 calc R U . C 2
C98 C 0.3685(10) 0.0592(9) 0.5378(6) 0.167(8) Uani 1 1 d D . . . .
H98A H 0.339423 0.106083 0.531178 0.250 Uiso 1 1 calc R U . C 1
H98B H 0.403530 0.049944 0.503851 0.250 Uiso 1 1 calc R U . C 1
H98C H 0.405174 0.047274 0.564231 0.250 Uiso 1 1 calc R U . C 1
C100 C 0.4098(5) 0.1923(4) 0.9145(3) 0.0589(16) Uani 1 1 d . . . . .
H100 H 0.352710 0.182248 0.926106 0.071 Uiso 1 1 calc R U . . .
C101 C 0.4296(6) 0.2029(4) 0.9633(3) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.388556 0.242245 0.972278 0.110 Uiso 1 1 calc R U . . .
H10B H 0.487640 0.208540 0.954463 0.110 Uiso 1 1 calc R U . . .
H10C H 0.425085 0.164676 0.994345 0.110 Uiso 1 1 calc R U . . .
C102 C 0.4947(4) -0.0213(3) 0.8559(3) 0.0531(14) Uani 1 1 d . . . . .
H102 H 0.433407 -0.020709 0.872187 0.064 Uiso 1 1 calc R U . . .
C103 C 0.5511(5) -0.0900(4) 0.8794(3) 0.0627(17) Uani 1 1 d . . . . .
H10D H 0.531176 -0.123798 0.874079 0.094 Uiso 1 1 calc R U . . .
H10E H 0.547102 -0.096764 0.918074 0.094 Uiso 1 1 calc R U . . .
H10F H 0.610631 -0.092967 0.860753 0.094 Uiso 1 1 calc R U . . .
C104 C -0.2156(6) 0.5276(5) 0.8557(4) 0.083(3) Uani 1 1 d . . . . .
H10G H -0.259182 0.512503 0.848950 0.124 Uiso 1 1 calc R U . . .
H10H H -0.220375 0.573851 0.835829 0.124 Uiso 1 1 calc R U . . .
H10I H -0.223988 0.523048 0.894500 0.124 Uiso 1 1 calc R U . . .
C105 C 0.1746(5) 0.3036(4) 0.9364(3) 0.0620(17) Uani 1 1 d . . . . .
H10J H 0.208922 0.257909 0.943543 0.093 Uiso 1 1 calc R U . . .
H10K H 0.190130 0.327171 0.955873 0.093 Uiso 1 1 calc R U . . .
H10L H 0.185545 0.324630 0.897530 0.093 Uiso 1 1 calc R U . . .
C106 C 0.2105(4) 0.4760(3) 0.5929(3) 0.0523(14) Uani 1 1 d . . . . .
H106 H 0.251364 0.450008 0.567801 0.063 Uiso 1 1 calc R U . . .
C107 C 0.2050(5) 0.5484(4) 0.5658(3) 0.0671(19) Uani 1 1 d . . . . .
H10M H 0.262244 0.555777 0.556454 0.101 Uiso 1 1 calc R U . . .
H10N H 0.167665 0.574469 0.590632 0.101 Uiso 1 1 calc R U . . .
H10O H 0.181538 0.561716 0.532857 0.101 Uiso 1 1 calc R U . . .
C108 C 0.0177(4) 0.3396(3) 0.5893(3) 0.0544(15) Uani 1 1 d . . . . .
H108 H 0.070132 0.321242 0.564790 0.065 Uiso 1 1 calc R U . . .
C109 C 0.0013(4) 0.2852(3) 0.6391(3) 0.0620(19) Uani 1 1 d . . . . .
H10P H -0.005584 0.249301 0.628646 0.093 Uiso 1 1 calc R U . . .
H10Q H -0.050920 0.301919 0.663230 0.093 Uiso 1 1 calc R U . . .
H10R H 0.049729 0.269041 0.657837 0.093 Uiso 1 1 calc R U . . .
C110 C 0.6485(6) 0.2240(5) 0.5132(3) 0.088(3) Uani 1 1 d . . . . .
H110 H 0.618324 0.258024 0.533609 0.106 Uiso 1 1 calc R U . . .
C111 C 0.6970(8) 0.2575(6) 0.4575(5) 0.111(4) Uani 1 1 d . U . . .
H11Y H 0.655832 0.292433 0.437148 0.167 Uiso 1 1 calc R U . . .
H11Z H 0.727584 0.224774 0.437022 0.167 Uiso 1 1 calc R U . . .
H10X H 0.737911 0.276257 0.463121 0.167 Uiso 1 1 calc R U . . .
C112 C 0.7739(4) 0.1030(4) 0.6854(3) 0.066(2) Uani 1 1 d . . . . .
H112 H 0.738984 0.144011 0.696261 0.079 Uiso 1 1 calc R U . . .
C113 C 0.7358(5) 0.0454(5) 0.7229(4) 0.086(3) Uani 1 1 d . . . . .
H11D H 0.742384 0.037840 0.760013 0.129 Uiso 1 1 calc R U . . .
H11E H 0.765939 0.005667 0.710644 0.129 Uiso 1 1 calc R U . . .
H11F H 0.674965 0.056285 0.721739 0.129 Uiso 1 1 calc R U . . .
C11A C 0.326(2) -0.2074(11) 0.7903(12) 0.086(7) Uani 0.38(3) 1 d D U P C 1
H11A H 0.300678 -0.197553 0.825332 0.128 Uiso 0.38(3) 1 calc R U P C 1
H11B H 0.380811 -0.240123 0.792442 0.128 Uiso 0.38(3) 1 calc R U P C 1
H11C H 0.287034 -0.224738 0.780666 0.128 Uiso 0.38(3) 1 calc R U P C 1
C11B C 0.3391(12) -0.2162(5) 0.7601(10) 0.084(5) Uani 0.62(3) 1 d D U P C 2
H11G H 0.315004 -0.231290 0.798546 0.126 Uiso 0.62(3) 1 calc R U P C 2
H11H H 0.397706 -0.242819 0.752223 0.126 Uiso 0.62(3) 1 calc R U P C 2
H11I H 0.304191 -0.220710 0.738252 0.126 Uiso 0.62(3) 1 calc R U P C 2
C114 C 0.4016(5) 0.2572(3) 0.8691(3) 0.0613(17) Uani 1 1 d . . . . .
H11J H 0.357012 0.292108 0.882755 0.092 Uiso 1 1 calc R U . . .
H11K H 0.386240 0.251486 0.838445 0.092 Uiso 1 1 calc R U . . .
H11L H 0.456217 0.269147 0.857410 0.092 Uiso 1 1 calc R U . . .
C115 C 0.5080(5) -0.0110(4) 0.7935(3) 0.0594(16) Uani 1 1 d . . . . .
H11M H 0.498925 -0.048533 0.786643 0.089 Uiso 1 1 calc R U . . .
H11N H 0.566295 -0.007093 0.776580 0.089 Uiso 1 1 calc R U . . .
H11O H 0.466971 0.029260 0.778295 0.089 Uiso 1 1 calc R U . . .
C116 C 0.2468(5) 0.4563(3) 0.6451(3) 0.0603(17) Uani 1 1 d . . . . .
H11P H 0.299910 0.469903 0.636553 0.090 Uiso 1 1 calc R U . . .
H11Q H 0.258578 0.408563 0.660179 0.090 Uiso 1 1 calc R U . . .
H11R H 0.204977 0.477940 0.671589 0.090 Uiso 1 1 calc R U . . .
C117 C -0.0595(5) 0.3646(4) 0.5591(4) 0.070(2) Uani 1 1 d . . . . .
H11S H -0.067448 0.327718 0.550511 0.104 Uiso 1 1 calc R U . . .
H11T H -0.047660 0.398296 0.525597 0.104 Uiso 1 1 calc R U . . .
H11U H -0.111499 0.383241 0.582351 0.104 Uiso 1 1 calc R U . . .
C118 C 0.8671(5) 0.0895(5) 0.6929(3) 0.084(3) Uani 1 1 d . . . . .
H11V H 0.866141 0.094435 0.728216 0.126 Uiso 1 1 calc R U . . .
H11W H 0.895313 0.120811 0.664272 0.126 Uiso 1 1 calc R U . . .
H11X H 0.898539 0.044672 0.690914 0.126 Uiso 1 1 calc R U . . .
C119 C 0.9156(10) 0.0629(8) 0.9225(6) 0.117(4) Uani 1 1 d . . . . .
C120 C 0.3401(10) 0.3352(7) 0.2869(6) 0.121(4) Uani 1 1 d . U . . .
C121 C 0.3111(6) 0.5661(6) 0.2878(4) 0.085(3) Uani 1 1 d . U . . .
C122 C 0.5819(7) 0.1948(6) 0.5074(4) 0.105(3) Uani 1 1 d . U . . .
H12D H 0.537243 0.230136 0.490441 0.158 Uiso 1 1 calc R U . . .
H12E H 0.556233 0.171424 0.543195 0.158 Uiso 1 1 calc R U . . .
H12F H 0.609550 0.164113 0.484812 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P2 2.332(3) . ?
Ag1 P1 2.434(3) . ?
Ag2 P3 2.348(3) . ?
Ag2 P2 2.431(3) . ?
Ag2 Ag4 2.916(5) . ?
Ag3 P3 2.319(5) . ?
Ag3 P4 2.464(5) . ?
Ag3 Ag5 2.889(7) . ?
Ag3 Ag6 2.903(5) . ?
Ag4 P5 2.321(4) . ?
Ag4 P2 2.485(4) . ?
Ag5 P6 2.364(4) . ?
Ag5 P3 2.482(4) . ?
Ag5 Ag1A 3.005(7) . ?
Ag6 P5 2.348(4) . ?
Ag6 P4 2.445(4) . ?
Ag6 Ag1A 3.207(7) . ?
Ag7 P4 2.374(3) . ?
Ag7 Ag9 2.472(3) . ?
Ag7 Ag8 3.044(3) . ?
Ag8 P6 2.397(3) . ?
Ag8 Ag9 2.458(3) . ?
Ag1A P5 2.368(6) . ?
Ag1A P6 2.424(6) . ?
Ag1' P1 2.261(8) . ?
Ag1' P2 2.523(7) . ?
Ag2' P2 2.312(9) . ?
Ag2' P3 2.494(9) . ?
Ag2' Ag4' 2.865(13) . ?
Ag3' P4 2.252(11) . ?
Ag3' P3 2.518(11) . ?
Ag3' Ag6' 2.832(11) . ?
Ag3' Ag5' 2.873(17) . ?
Ag4' P2 2.239(9) . ?
Ag4' P5 2.551(9) . ?
Ag5' P3 2.271(9) . ?
Ag5' P6 2.573(9) . ?
Ag5' Ag1B 2.980(17) . ?
Ag6' P4 2.328(8) . ?
Ag6' P5 2.469(9) . ?
Ag6' Ag1B 3.189(16) . ?
Ag7' P4 2.277(9) . ?
Ag7' Ag9' 2.630(14) . ?
Ag7' Ag8' 3.094(12) . ?
Ag8' P6 2.196(9) . ?
Ag8' Ag9' 2.668(13) . ?
Ag1B P6 2.360(12) . ?
Ag1B P5 2.401(12) . ?
S1 O1 1.369(9) . ?
S1 O2 1.383(10) . ?
S1 N7 1.579(7) . ?
S1 C12A 1.781(8) . ?
C12A F3 1.364(8) . ?
C12A F1 1.377(8) . ?
C12A F2 1.386(9) . ?
S1' F1' 1.20(2) . ?
S1' N7 1.456(8) . ?
S1' C12B 1.788(10) . ?
S1' O1 1.818(12) . ?
S1' S2 2.242(10) . ?
C12B F2' 1.386(10) . ?
C12B F3' 1.388(10) . ?
C12B F1' 1.397(10) . ?
F1' F2' 1.29(4) . ?
S2 O3 1.402(8) . ?
S2 O4 1.405(9) . ?
S2 N7 1.595(11) . ?
S2 C119 1.831(14) . ?
S3 O5 1.438(8) . ?
S3 O6 1.442(9) . ?
S3 N8 1.555(9) . ?
S3 C120 1.792(16) . ?
S4 O7 1.429(9) . ?
S4 O8 1.450(7) . ?
S4 N8 1.558(9) . ?
S4 C121 1.761(11) . ?
P1 C10 1.752(10) . ?
P2 C19 1.791(7) . ?
P3 C42 1.766(6) . ?
P4 C24 1.756(6) . ?
P5 C28 1.792(5) . ?
P6 C46 1.769(5) . ?
F4 C119 1.357(16) . ?
F5 C119 1.281(13) . ?
F6 C119 1.377(17) . ?
F7 C120 1.317(15) . ?
F8 C121 1.309(12) . ?
F9 C120 1.330(15) . ?
F10 C120 1.393(17) . ?
F11 C121 1.328(12) . ?
F12 C121 1.350(10) . ?
N1 C10 1.328(9) . ?
N1 C1 1.444(9) . ?
N1 C7 1.493(10) . ?
N2 C19 1.335(8) . ?
N2 C34 1.432(9) . ?
N2 C20 1.521(9) . ?
N3 C24 1.337(9) . ?
N3 C50' 1.38(2) . ?
N3 C50 1.515(15) . ?
N3 C25 1.534(11) . ?
N4 C28 1.298(7) . ?
N4 C64 1.464(7) . ?
N4 C31 1.536(6) . ?
N5 C42 1.310(8) . ?
N5 C79 1.441(7) . ?
N5 C45 1.544(7) . ?
N6 C46 1.325(7) . ?
N6 C89 1.448(10) . ?
N6 C49 1.530(8) . ?
C1 C2 1.376(12) . ?
C1 C6 1.421(13) . ?
C2 C3 1.412(13) . ?
C2 C11 1.513(15) . ?
C3 C4 1.315(18) . ?
C4 C5 1.407(18) . ?
C5 C6 1.363(14) . ?
C6 C13 1.536(15) . ?
C7 C15 1.503(13) . ?
C7 C16 1.509(13) . ?
C7 C8 1.521(13) . ?
C8 C9 1.497(17) . ?
C9 C10 1.517(13) . ?
C9 C17 1.538(9) . ?
C9 C17' 1.552(9) . ?
C9 C18 1.554(12) . ?
C11 C12 1.531(12) . ?
C11 C22 1.559(12) . ?
C13 C14 1.499(14) . ?
C13 C23 1.556(13) . ?
C19 C32 1.515(9) . ?
C20 C40 1.490(13) . ?
C20 C41 1.513(13) . ?
C20 C21 1.532(14) . ?
C24 C27 1.543(11) . ?
C25 C26 1.504(16) . ?
C25 C56 1.529(9) . ?
C25 C57 1.533(15) . ?
C26 C27 1.497(10) . ?
C27 C59 1.488(15) . ?
C27 C58 1.532(17) . ?
C28 C29 1.523(7) . ?
C29 C60 1.513(10) . ?
C29 C61 1.529(10) . ?
C29 C30 1.543(8) . ?
C30 C31 1.519(9) . ?
C31 C63 1.521(9) . ?
C31 C62 1.531(10) . ?
C32 C33 1.475(11) . ?
C32 C70 1.518(11) . ?
C32 C40 1.539(12) . ?
C34 C35 1.400(11) . ?
C34 C39 1.421(10) . ?
C35 C36 1.397(11) . ?
C35 C71 1.530(10) . ?
C36 C37 1.408(11) . ?
C37 C38 1.357(12) . ?
C38 C39 1.373(10) . ?
C39 C73 1.492(11) . ?
C42 C43 1.540(9) . ?
C43 C75 1.416(9) . ?
C43 C76' 1.423(9) . ?
C43 C75' 1.451(9) . ?
C43 C44 1.458(9) . ?
C43 C76 1.521(9) . ?
C44 C45 1.511(10) . ?
C45 C77 1.494(12) . ?
C45 C78 1.518(10) . ?
C46 C47 1.536(9) . ?
C47 C86 1.518(9) . ?
C47 C85 1.537(9) . ?
C47 C48 1.546(8) . ?
C48 C49 1.514(11) . ?
C49 C87 1.512(10) . ?
C49 C88 1.550(10) . ?
C50 C55 1.390(13) . ?
C50 C51 1.396(12) . ?
C51 C52 1.395(13) . ?
C51 C95 1.613(17) . ?
C52 C53 1.390(14) . ?
C53 C54 1.401(14) . ?
C54 C55 1.388(13) . ?
C55 C97 1.56(2) . ?
C97 C99 1.42(2) . ?
C97 C98 1.43(2) . ?
C99 C98 2.02(3) . ?
C50' C51' 1.384(17) . ?
C50' C55' 1.396(17) . ?
C51' C95 0.88(3) . ?
C51' C52' 1.399(17) . ?
C51' C11B 1.98(3) . ?
C51' C96 1.99(3) . ?
C52' C53' 1.399(17) . ?
C52' C95 1.96(2) . ?
C53' C54' 1.375(18) . ?
C54' C55' 1.405(17) . ?
C55' C97' 1.55(3) . ?
C97' C99' 1.76(3) . ?
C97' C98 1.76(3) . ?
C64 C65 1.404(9) . ?
C64 C69 1.419(10) . ?
C65 C66 1.391(9) . ?
C65 C100 1.486(11) . ?
C66 C67 1.381(13) . ?
C67 C68 1.391(12) . ?
C68 C69 1.382(8) . ?
C69 C102 1.502(10) . ?
C71 C72 1.499(12) . ?
C71 C104 1.565(11) . ?
C73 C105 1.534(11) . ?
C73 C74 1.568(10) . ?
C75 C76 1.69(2) . ?
C75' C76' 1.38(2) . ?
C79 C84 1.412(7) . ?
C79 C80 1.417(8) . ?
C80 C81 1.388(9) . ?
C80 C106 1.519(8) . ?
C81 C82 1.373(10) . ?
C82 C83 1.402(10) . ?
C83 C84 1.391(9) . ?
C84 C108 1.499(9) . ?
C89 C90 1.397(11) . ?
C89 C94 1.416(9) . ?
C90 C91 1.354(13) . ?
C90 C110 1.514(10) . ?
C91 C92 1.386(13) . ?
C92 C93 1.375(14) . ?
C93 C94 1.390(12) . ?
C94 C112 1.495(10) . ?
C95 C96 1.518(17) . ?
C95 C11B 1.539(9) . ?
C95 C11A 1.551(10) . ?
C100 C101 1.535(10) . ?
C100 C114 1.545(9) . ?
C102 C103 1.548(9) . ?
C102 C115 1.565(9) . ?
C106 C107 1.522(9) . ?
C106 C116 1.550(9) . ?
C108 C109 1.505(10) . ?
C108 C117 1.569(8) . ?
C110 C122 1.532(17) . ?
C110 C111 1.558(15) . ?
C112 C113 1.547(11) . ?
C112 C118 1.556(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 P1 172.31(16) . . ?
P3 Ag2 P2 159.89(17) . . ?
P3 Ag2 Ag4 109.35(14) . . ?
P2 Ag2 Ag4 54.48(10) . . ?
P3 Ag3 P4 162.0(2) . . ?
P3 Ag3 Ag5 55.63(13) . . ?
P4 Ag3 Ag5 111.5(2) . . ?
P3 Ag3 Ag6 110.21(18) . . ?
P4 Ag3 Ag6 53.43(13) . . ?
Ag5 Ag3 Ag6 86.64(17) . . ?
P5 Ag4 P2 169.31(19) . . ?
P5 Ag4 Ag2 123.53(17) . . ?
P2 Ag4 Ag2 52.78(9) . . ?
P6 Ag5 P3 169.6(2) . . ?
P6 Ag5 Ag3 121.5(2) . . ?
P3 Ag5 Ag3 50.46(13) . . ?
P6 Ag5 Ag1A 52.04(14) . . ?
P3 Ag5 Ag1A 119.63(17) . . ?
Ag3 Ag5 Ag1A 99.23(19) . . ?
P5 Ag6 P4 161.27(19) . . ?
P5 Ag6 Ag3 122.19(19) . . ?
P4 Ag6 Ag3 54.04(12) . . ?
P5 Ag6 Ag1A 47.42(12) . . ?
P4 Ag6 Ag1A 114.04(16) . . ?
Ag3 Ag6 Ag1A 94.44(17) . . ?
P4 Ag7 Ag9 166.97(14) . . ?
P4 Ag7 Ag8 115.75(12) . . ?
Ag9 Ag7 Ag8 51.65(7) . . ?
P6 Ag8 Ag9 164.62(14) . . ?
P6 Ag8 Ag7 113.73(11) . . ?
Ag9 Ag8 Ag7 52.08(7) . . ?
Ag8 Ag9 Ag7 76.27(9) . . ?
P5 Ag1A P6 154.4(3) . . ?
P5 Ag1A Ag5 108.2(2) . . ?
P6 Ag1A Ag5 50.24(12) . . ?
P5 Ag1A Ag6 46.90(12) . . ?
P6 Ag1A Ag6 109.39(18) . . ?
Ag5 Ag1A Ag6 79.48(16) . . ?
P1 Ag1' P2 167.1(3) . . ?
P2 Ag2' P3 156.5(4) . . ?
P2 Ag2' Ag4' 49.9(3) . . ?
P3 Ag2' Ag4' 106.7(3) . . ?
P4 Ag3' P3 164.0(4) . . ?
P4 Ag3' Ag6' 53.0(3) . . ?
P3 Ag3' Ag6' 111.8(4) . . ?
P4 Ag3' Ag5' 119.8(5) . . ?
P3 Ag3' Ag5' 49.3(3) . . ?
Ag6' Ag3' Ag5' 88.8(4) . . ?
P2 Ag4' P5 175.1(5) . . ?
P2 Ag4' Ag2' 52.1(3) . . ?
P5 Ag4' Ag2' 123.1(4) . . ?
P3 Ag5' P6 169.9(6) . . ?
P3 Ag5' Ag3' 57.2(3) . . ?
P6 Ag5' Ag3' 112.8(5) . . ?
P3 Ag5' Ag1B 128.7(4) . . ?
P6 Ag5' Ag1B 49.7(3) . . ?
Ag3' Ag5' Ag1B 96.0(5) . . ?
P4 Ag6' P5 160.7(4) . . ?
P4 Ag6' Ag3' 50.6(2) . . ?
P5 Ag6' Ag3' 118.7(4) . . ?
P4 Ag6' Ag1B 112.9(3) . . ?
P5 Ag6' Ag1B 48.2(3) . . ?
Ag3' Ag6' Ag1B 92.3(4) . . ?
P4 Ag7' Ag9' 166.7(5) . . ?
P4 Ag7' Ag8' 121.3(4) . . ?
Ag9' Ag7' Ag8' 54.8(3) . . ?
P6 Ag8' Ag9' 160.9(5) . . ?
P6 Ag8' Ag7' 110.3(4) . . ?
Ag9' Ag8' Ag7' 53.7(3) . . ?
Ag7' Ag9' Ag8' 71.5(4) . . ?
P6 Ag1B P5 157.9(6) . . ?
P6 Ag1B Ag5' 56.2(3) . . ?
P5 Ag1B Ag5' 103.2(4) . . ?
P6 Ag1B Ag6' 113.1(4) . . ?
P5 Ag1B Ag6' 50.0(3) . . ?
Ag5' Ag1B Ag6' 80.6(4) . . ?
O1 S1 O2 119.4(7) . . ?
O1 S1 N7 114.6(6) . . ?
O2 S1 N7 105.0(6) . . ?
O1 S1 C12A 106.1(6) . . ?
O2 S1 C12A 103.9(6) . . ?
N7 S1 C12A 106.6(5) . . ?
F3 C12A F1 108.4(9) . . ?
F3 C12A F2 114.3(9) . . ?
F1 C12A F2 102.0(9) . . ?
F3 C12A S1 113.1(7) . . ?
F1 C12A S1 106.5(7) . . ?
F2 C12A S1 111.6(9) . . ?
F1' S1' N7 88.4(10) . . ?
F1' S1' C12B 51.3(6) . . ?
N7 S1' C12B 138.6(10) . . ?
F1' S1' O1 127.0(11) . . ?
N7 S1' O1 98.1(7) . . ?
C12B S1' O1 100.0(10) . . ?
F1' S1' S2 120.9(10) . . ?
N7 S1' S2 45.2(5) . . ?
C12B S1' S2 159.7(9) . . ?
O1 S1' S2 98.6(5) . . ?
F2' C12B F3' 91(2) . . ?
F2' C12B F1' 55.3(19) . . ?
F3' C12B F1' 129(2) . . ?
F2' C12B S1' 91.1(17) . . ?
F3' C12B S1' 115.5(18) . . ?
F1' C12B S1' 42.0(9) . . ?
S1' F1' F2' 132.9(18) . . ?
S1' F1' C12B 86.7(11) . . ?
F2' F1' C12B 61.9(11) . . ?
F1' F2' C12B 62.8(11) . . ?
O3 S2 O4 119.7(6) . . ?
O3 S2 N7 117.3(5) . . ?
O4 S2 N7 109.6(6) . . ?
O3 S2 C119 105.5(6) . . ?
O4 S2 C119 102.9(7) . . ?
N7 S2 C119 98.3(7) . . ?
O3 S2 S1' 78.3(5) . . ?
O4 S2 S1' 126.9(5) . . ?
N7 S2 S1' 40.4(3) . . ?
C119 S2 S1' 120.7(6) . . ?
O5 S3 O6 120.0(6) . . ?
O5 S3 N8 113.3(5) . . ?
O6 S3 N8 113.0(6) . . ?
O5 S3 C120 107.6(7) . . ?
O6 S3 C120 98.3(7) . . ?
N8 S3 C120 101.3(6) . . ?
O7 S4 O8 121.1(6) . . ?
O7 S4 N8 109.5(6) . . ?
O8 S4 N8 115.2(5) . . ?
O7 S4 C121 100.7(5) . . ?
O8 S4 C121 103.3(4) . . ?
N8 S4 C121 104.3(5) . . ?
C10 P1 Ag1' 106.9(3) . . ?
C10 P1 Ag1 114.5(3) . . ?
C19 P2 Ag4' 98.0(3) . . ?
C19 P2 Ag2' 121.5(3) . . ?
Ag4' P2 Ag2' 78.0(3) . . ?
C19 P2 Ag1 114.2(2) . . ?
C19 P2 Ag2 116.3(2) . . ?
Ag1 P2 Ag2 129.24(12) . . ?
C19 P2 Ag4 94.8(2) . . ?
Ag1 P2 Ag4 107.93(13) . . ?
Ag2 P2 Ag4 72.74(12) . . ?
C19 P2 Ag1' 121.3(3) . . ?
Ag4' P2 Ag1' 100.3(3) . . ?
Ag2' P2 Ag1' 116.7(2) . . ?
C42 P3 Ag5' 112.5(3) . . ?
C42 P3 Ag3 111.0(2) . . ?
C42 P3 Ag2 120.8(2) . . ?
Ag3 P3 Ag2 113.65(13) . . ?
C42 P3 Ag5 109.0(2) . . ?
Ag3 P3 Ag5 73.91(17) . . ?
Ag2 P3 Ag5 119.09(14) . . ?
C42 P3 Ag2' 117.3(3) . . ?
Ag5' P3 Ag2' 113.6(4) . . ?
C42 P3 Ag3' 112.1(3) . . ?
Ag5' P3 Ag3' 73.5(4) . . ?
Ag2' P3 Ag3' 120.0(3) . . ?
C24 P4 Ag3' 107.4(4) . . ?
C24 P4 Ag7' 122.6(3) . . ?
Ag3' P4 Ag7' 109.0(4) . . ?
C24 P4 Ag6' 116.0(3) . . ?
Ag3' P4 Ag6' 76.4(3) . . ?
Ag7' P4 Ag6' 114.6(3) . . ?
C24 P4 Ag7 118.5(3) . . ?
C24 P4 Ag6 116.5(3) . . ?
Ag7 P4 Ag6 117.19(13) . . ?
C24 P4 Ag3 106.4(3) . . ?
Ag7 P4 Ag3 116.40(14) . . ?
Ag6 P4 Ag3 72.53(14) . . ?
C28 P5 Ag4 113.7(2) . . ?
C28 P5 Ag6 104.7(2) . . ?
Ag4 P5 Ag6 98.66(15) . . ?
C28 P5 Ag1A 125.7(2) . . ?
Ag4 P5 Ag1A 117.14(17) . . ?
Ag6 P5 Ag1A 85.68(16) . . ?
C28 P5 Ag1B 124.8(4) . . ?
C28 P5 Ag6' 101.9(3) . . ?
Ag1B P5 Ag6' 81.8(3) . . ?
C28 P5 Ag4' 115.4(3) . . ?
Ag1B P5 Ag4' 116.3(4) . . ?
Ag6' P5 Ag4' 105.3(3) . . ?
C46 P6 Ag8' 117.2(3) . . ?
C46 P6 Ag1B 115.8(4) . . ?
Ag8' P6 Ag1B 116.7(4) . . ?
C46 P6 Ag5 107.7(2) . . ?
C46 P6 Ag8 120.7(2) . . ?
Ag5 P6 Ag8 115.11(14) . . ?
C46 P6 Ag1A 112.4(2) . . ?
Ag5 P6 Ag1A 77.72(17) . . ?
Ag8 P6 Ag1A 115.17(15) . . ?
C46 P6 Ag5' 107.8(3) . . ?
Ag8' P6 Ag5' 117.6(4) . . ?
Ag1B P6 Ag5' 74.2(4) . . ?
C10 N1 C1 123.0(6) . . ?
C10 N1 C7 114.0(7) . . ?
C1 N1 C7 123.0(6) . . ?
C19 N2 C34 125.1(6) . . ?
C19 N2 C20 112.7(6) . . ?
C34 N2 C20 121.9(5) . . ?
C24 N3 C50' 119.2(11) . . ?
C24 N3 C50 122.6(7) . . ?
C24 N3 C25 113.8(7) . . ?
C50' N3 C25 123.3(11) . . ?
C50 N3 C25 123.0(7) . . ?
C28 N4 C64 124.9(4) . . ?
C28 N4 C31 114.1(5) . . ?
C64 N4 C31 120.8(4) . . ?
C42 N5 C79 124.3(5) . . ?
C42 N5 C45 114.5(5) . . ?
C79 N5 C45 121.2(5) . . ?
C46 N6 C89 125.5(5) . . ?
C46 N6 C49 113.6(6) . . ?
C89 N6 C49 120.8(5) . . ?
S1' N7 S2 94.5(7) . . ?
S1 N7 S2 122.9(7) . . ?
S3 N8 S4 126.1(5) . . ?
C2 C1 C6 122.8(8) . . ?
C2 C1 N1 120.4(8) . . ?
C6 C1 N1 116.8(7) . . ?
C1 C2 C3 116.7(11) . . ?
C1 C2 C11 124.6(7) . . ?
C3 C2 C11 118.7(9) . . ?
C4 C3 C2 121.2(11) . . ?
C3 C4 C5 121.7(11) . . ?
C6 C5 C4 120.1(13) . . ?
C5 C6 C1 116.9(10) . . ?
C5 C6 C13 118.6(11) . . ?
C1 C6 C13 124.4(7) . . ?
N1 C7 C15 111.5(7) . . ?
N1 C7 C16 110.6(6) . . ?
C15 C7 C16 109.3(8) . . ?
N1 C7 C8 98.8(8) . . ?
C15 C7 C8 111.4(8) . . ?
C16 C7 C8 115.0(8) . . ?
C9 C8 C7 110.6(8) . . ?
C8 C9 C10 99.4(7) . . ?
C8 C9 C17 98.5(16) . . ?
C10 C9 C17 121.9(13) . . ?
C8 C9 C17' 122.1(12) . . ?
C10 C9 C17' 103.4(10) . . ?
C8 C9 C18 112.6(8) . . ?
C10 C9 C18 112.2(9) . . ?
C17 C9 C18 110.5(12) . . ?
C17' C9 C18 106.5(9) . . ?
N1 C10 C9 111.0(8) . . ?
N1 C10 P1 127.4(7) . . ?
C9 C10 P1 120.4(6) . . ?
C2 C11 C12 113.9(8) . . ?
C2 C11 C22 109.9(9) . . ?
C12 C11 C22 109.3(7) . . ?
C14 C13 C6 109.9(9) . . ?
C14 C13 C23 107.9(9) . . ?
C6 C13 C23 114.8(10) . . ?
N2 C19 C32 110.7(5) . . ?
N2 C19 P2 124.1(5) . . ?
C32 C19 P2 125.1(5) . . ?
C40 C20 C41 106.5(9) . . ?
C40 C20 N2 102.0(6) . . ?
C41 C20 N2 110.6(7) . . ?
C40 C20 C21 118.5(10) . . ?
C41 C20 C21 106.5(7) . . ?
N2 C20 C21 112.4(8) . . ?
N3 C24 C27 108.8(6) . . ?
N3 C24 P4 125.2(6) . . ?
C27 C24 P4 126.0(5) . . ?
C26 C25 C56 114.8(12) . . ?
C26 C25 C57 108.3(11) . . ?
C56 C25 C57 111.0(11) . . ?
C26 C25 N3 101.0(7) . . ?
C56 C25 N3 110.1(10) . . ?
C57 C25 N3 111.2(8) . . ?
C27 C26 C25 109.7(9) . . ?
C59 C27 C26 110.6(9) . . ?
C59 C27 C58 102.1(11) . . ?
C26 C27 C58 112.9(10) . . ?
C59 C27 C24 113.3(8) . . ?
C26 C27 C24 103.5(7) . . ?
C58 C27 C24 114.7(8) . . ?
N4 C28 C29 110.8(4) . . ?
N4 C28 P5 125.0(4) . . ?
C29 C28 P5 124.2(4) . . ?
C60 C29 C28 111.1(5) . . ?
C60 C29 C61 108.3(6) . . ?
C28 C29 C61 112.6(5) . . ?
C60 C29 C30 112.0(5) . . ?
C28 C29 C30 102.3(5) . . ?
C61 C29 C30 110.5(5) . . ?
C31 C30 C29 107.5(5) . . ?
C30 C31 C63 111.7(6) . . ?
C30 C31 C62 113.2(6) . . ?
C63 C31 C62 109.2(5) . . ?
C30 C31 N4 100.2(4) . . ?
C63 C31 N4 112.5(5) . . ?
C62 C31 N4 109.8(5) . . ?
C33 C32 C19 108.6(6) . . ?
C33 C32 C70 106.0(7) . . ?
C19 C32 C70 116.2(6) . . ?
C33 C32 C40 116.5(8) . . ?
C19 C32 C40 101.6(6) . . ?
C70 C32 C40 108.4(8) . . ?
C35 C34 C39 121.0(7) . . ?
C35 C34 N2 119.0(6) . . ?
C39 C34 N2 119.9(7) . . ?
C36 C35 C34 118.6(7) . . ?
C36 C35 C71 116.3(7) . . ?
C34 C35 C71 125.1(6) . . ?
C35 C36 C37 119.7(8) . . ?
C38 C37 C36 120.6(8) . . ?
C37 C38 C39 122.0(8) . . ?
C38 C39 C34 118.1(7) . . ?
C38 C39 C73 117.0(7) . . ?
C34 C39 C73 124.7(7) . . ?
C20 C40 C32 108.5(8) . . ?
N5 C42 C43 109.1(5) . . ?
N5 C42 P3 124.8(4) . . ?
C43 C42 P3 125.6(5) . . ?
C76' C43 C75' 57.2(11) . . ?
C75 C43 C44 131.1(11) . . ?
C76' C43 C44 124.6(12) . . ?
C75' C43 C44 120.4(10) . . ?
C75 C43 C76 70.3(11) . . ?
C44 C43 C76 102.4(9) . . ?
C75 C43 C42 124.6(11) . . ?
C76' C43 C42 128.6(12) . . ?
C75' C43 C42 113.3(9) . . ?
C44 C43 C42 104.0(5) . . ?
C76 C43 C42 107.8(9) . . ?
C43 C44 C45 111.6(5) . . ?
C77 C45 C44 113.4(7) . . ?
C77 C45 C78 109.0(7) . . ?
C44 C45 C78 112.3(7) . . ?
C77 C45 N5 110.4(6) . . ?
C44 C45 N5 99.8(5) . . ?
C78 C45 N5 111.7(6) . . ?
N6 C46 C47 110.9(5) . . ?
N6 C46 P6 124.9(5) . . ?
C47 C46 P6 124.1(4) . . ?
C86 C47 C46 114.7(5) . . ?
C86 C47 C85 110.1(6) . . ?
C46 C47 C85 108.3(5) . . ?
C86 C47 C48 109.9(5) . . ?
C46 C47 C48 100.3(5) . . ?
C85 C47 C48 113.3(5) . . ?
C49 C48 C47 108.8(6) . . ?
C87 C49 C48 111.9(7) . . ?
C87 C49 N6 111.7(7) . . ?
C48 C49 N6 100.3(5) . . ?
C87 C49 C88 109.4(6) . . ?
C48 C49 C88 113.1(7) . . ?
N6 C49 C88 110.1(6) . . ?
C55 C50 C51 123.1(13) . . ?
C55 C50 N3 123.5(10) . . ?
C51 C50 N3 113.4(10) . . ?
C52 C51 C50 116.6(13) . . ?
C52 C51 C95 120.0(11) . . ?
C50 C51 C95 123.4(10) . . ?
C53 C52 C51 121.3(15) . . ?
C52 C53 C54 120.8(16) . . ?
C55 C54 C53 118.8(16) . . ?
C54 C55 C50 119.2(15) . . ?
C54 C55 C97 119.3(15) . . ?
C50 C55 C97 121.4(13) . . ?
C99 C97 C98 90.4(19) . . ?
C99 C97 C55 108.0(18) . . ?
C98 C97 C55 103.7(16) . . ?
C97 C99 C98 45.2(10) . . ?
N3 C50' C51' 134(2) . . ?
N3 C50' C55' 108.1(17) . . ?
C51' C50' C55' 118(2) . . ?
C95 C51' C50' 128(2) . . ?
C95 C51' C52' 117(2) . . ?
C50' C51' C52' 115(2) . . ?
C95 C51' C11B 48.2(14) . . ?
C50' C51' C11B 138.2(18) . . ?
C52' C51' C11B 85.4(16) . . ?
C95 C51' C96 45.8(14) . . ?
C50' C51' C96 130.1(17) . . ?
C52' C51' C96 94.3(16) . . ?
C11B C51' C96 80.0(12) . . ?
C53' C52' C51' 123(3) . . ?
C53' C52' C95 146(2) . . ?
C51' C52' C95 23.6(11) . . ?
C54' C53' C52' 125(3) . . ?
C53' C54' C55' 109(2) . . ?
C50' C55' C54' 130(2) . . ?
C50' C55' C97' 126(2) . . ?
C54' C55' C97' 104(3) . . ?
C55' C97' C99' 114(2) . . ?
C55' C97' C98 129(2) . . ?
C99' C97' C98 111(2) . . ?
C65 C64 C69 123.0(5) . . ?
C65 C64 N4 119.2(6) . . ?
C69 C64 N4 117.8(5) . . ?
C66 C65 C64 117.0(7) . . ?
C66 C65 C100 116.9(7) . . ?
C64 C65 C100 126.0(6) . . ?
C67 C66 C65 121.1(7) . . ?
C66 C67 C68 121.0(7) . . ?
C69 C68 C67 120.7(7) . . ?
C68 C69 C64 117.1(6) . . ?
C68 C69 C102 118.4(6) . . ?
C64 C69 C102 124.3(5) . . ?
C72 C71 C35 111.7(7) . . ?
C72 C71 C104 108.3(7) . . ?
C35 C71 C104 111.3(6) . . ?
C39 C73 C105 110.9(6) . . ?
C39 C73 C74 114.4(6) . . ?
C105 C73 C74 108.5(6) . . ?
C43 C75 C76 57.8(7) . . ?
C43 C76 C75 52.0(6) . . ?
C76' C75' C43 60.3(7) . . ?
C75' C76' C43 62.5(8) . . ?
C84 C79 C80 122.0(5) . . ?
C84 C79 N5 118.0(5) . . ?
C80 C79 N5 120.0(5) . . ?
C81 C80 C79 117.8(5) . . ?
C81 C80 C106 119.2(6) . . ?
C79 C80 C106 123.0(6) . . ?
C82 C81 C80 121.6(6) . . ?
C81 C82 C83 119.7(6) . . ?
C84 C83 C82 121.7(6) . . ?
C83 C84 C79 117.0(5) . . ?
C83 C84 C108 118.2(5) . . ?
C79 C84 C108 124.8(6) . . ?
C90 C89 C94 120.7(7) . . ?
C90 C89 N6 119.8(6) . . ?
C94 C89 N6 119.6(6) . . ?
C91 C90 C89 118.4(7) . . ?
C91 C90 C110 117.3(8) . . ?
C89 C90 C110 124.1(7) . . ?
C90 C91 C92 123.5(9) . . ?
C93 C92 C91 117.1(9) . . ?
C92 C93 C94 123.0(8) . . ?
C93 C94 C89 117.1(7) . . ?
C93 C94 C112 119.1(7) . . ?
C89 C94 C112 123.8(7) . . ?
C51' C95 C96 109.7(18) . . ?
C51' C95 C11B 106.6(19) . . ?
C96 C95 C11B 113.3(12) . . ?
C96 C95 C11A 93.5(14) . . ?
C96 C95 C51 112.3(9) . . ?
C11A C95 C51 136.5(16) . . ?
C51' C95 C52' 39.6(15) . . ?
C96 C95 C52' 92.0(12) . . ?
C11B C95 C52' 82.6(12) . . ?
C95 C96 C51' 24.5(8) . . ?
C97 C98 C99 44.4(10) . . ?
C65 C100 C101 113.9(6) . . ?
C65 C100 C114 111.7(6) . . ?
C101 C100 C114 108.9(6) . . ?
C69 C102 C103 113.2(6) . . ?
C69 C102 C115 110.1(5) . . ?
C103 C102 C115 107.6(6) . . ?
C80 C106 C107 112.5(6) . . ?
C80 C106 C116 110.6(5) . . ?
C107 C106 C116 108.5(6) . . ?
C84 C108 C109 111.7(6) . . ?
C84 C108 C117 111.5(5) . . ?
C109 C108 C117 109.1(6) . . ?
C90 C110 C122 109.6(9) . . ?
C90 C110 C111 110.1(8) . . ?
C122 C110 C111 112.3(8) . . ?
C94 C112 C113 110.5(7) . . ?
C94 C112 C118 111.5(6) . . ?
C113 C112 C118 109.3(6) . . ?
C95 C11B C51' 25.2(8) . . ?
F5 C119 F4 108.7(13) . . ?
F5 C119 F6 107.4(12) . . ?
F4 C119 F6 104.3(11) . . ?
F5 C119 S2 116.2(10) . . ?
F4 C119 S2 111.7(9) . . ?
F6 C119 S2 107.8(11) . . ?
F7 C120 F9 108.6(12) . . ?
F7 C120 F10 102.8(13) . . ?
F9 C120 F10 108.4(13) . . ?
F7 C120 S3 112.6(12) . . ?
F9 C120 S3 113.7(11) . . ?
F10 C120 S3 110.1(9) . . ?
F8 C121 F11 99.3(9) . . ?
F8 C121 F12 106.9(10) . . ?
F11 C121 F12 105.5(8) . . ?
F8 C121 S4 113.1(7) . . ?
F11 C121 S4 116.2(8) . . ?
F12 C121 S4 114.4(7) . . ?

_refine_diff_density_max         3.253
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.170




####################################################################### 
# 
# 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_mo_sr1223_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2242239'
loop_
_audit_author_name
_audit_author_address
'Asutosh Patra'
;Indian Institute of Science Education and Research (IISER), Tirupati
India
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H186 Ag12 Cl3 N6 P6'
_chemical_formula_sum            'C120 H186 Ag12 Cl3 N6 P6'
_chemical_formula_weight         3299.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.5258(13)
_cell_length_b                   32.5258(13)
_cell_length_c                   16.6904(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15291.6(15)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8625.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4959
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            211782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4867
_reflns_number_total             6982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1302P)²+84.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P2, Cl2, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C18, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P2, Ag1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Ag2 \\sim Cl2 \\sim Cl1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C7 \\sim C16 \\sim C15: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C9 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1 \\sim C16 \\sim C15: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
P2 \\sim Ag1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(Ag1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2, Ag1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.39390(4) 0.73165(4) 0.58555(8) 0.1539(5) Uani 1 1 d . U . . .
Ag2 Ag 0.48134(2) 0.75278(2) 0.66373(4) 0.0868(3) Uani 1 1 d . . . . .
Cl1 Cl 0.333333 0.666667 0.666667 0.0904(13) Uani 1 6 d S T P . .
Cl2 Cl 0.333333 0.666667 0.4921(6) 0.198(4) Uani 1 3 d S T P . .
P2 P 0.46111(8) 0.81038(9) 0.61772(17) 0.1053(7) Uani 1 1 d . U . . .
N1 N 0.4826(2) 0.8753(2) 0.4964(5) 0.0980(19) Uani 1 1 d . . . . .
C1 C 0.4538(3) 0.8939(3) 0.5324(6) 0.098(2) Uani 1 1 d . . . . .
C2 C 0.4740(3) 0.9265(3) 0.5935(7) 0.107(3) Uani 1 1 d . . . . .
C3 C 0.4463(4) 0.9443(3) 0.6271(7) 0.115(3) Uani 1 1 d . . . . .
H3 H 0.458945 0.966624 0.669742 0.138 Uiso 1 1 calc R U . . .
C4 C 0.3992(3) 0.9296(3) 0.5985(7) 0.117(3) Uani 1 1 d . . . . .
H4 H 0.380730 0.941928 0.620736 0.140 Uiso 1 1 calc R U . . .
C5 C 0.3824(3) 0.8973(3) 0.5380(7) 0.109(3) Uani 1 1 d . . . . .
H5 H 0.351454 0.887265 0.518267 0.131 Uiso 1 1 calc R U . . .
C6 C 0.4079(3) 0.8778(3) 0.5032(6) 0.102(3) Uani 1 1 d . . . . .
C7 C 0.5135(4) 0.8984(4) 0.4235(7) 0.121(3) Uani 1 1 d . U . . .
C8 C 0.5292(4) 0.8635(4) 0.4070(7) 0.134(4) Uani 1 1 d . . . . .
H8A H 0.513959 0.846131 0.357087 0.161 Uiso 1 1 calc R U . . .
H8B H 0.563984 0.880737 0.398531 0.161 Uiso 1 1 calc R U . . .
C9 C 0.5175(4) 0.8299(4) 0.4716(7) 0.116(3) Uani 1 1 d . U . . .
C10 C 0.4852(3) 0.8385(3) 0.5263(6) 0.098(2) Uani 1 1 d . . . . .
C11 C 0.5231(3) 0.9435(3) 0.6308(8) 0.119(3) Uani 1 1 d . . . . .
H11 H 0.538680 0.928160 0.601488 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5181(4) 0.9288(3) 0.7203(8) 0.131(4) Uani 1 1 d . . . . .
H12A H 0.549421 0.937513 0.741931 0.197 Uiso 1 1 calc R U . . .
H12B H 0.497034 0.894409 0.724880 0.197 Uiso 1 1 calc R U . . .
H12C H 0.504712 0.945200 0.750451 0.197 Uiso 1 1 calc R U . . .
C13 C 0.3845(3) 0.8403(3) 0.4415(7) 0.114(3) Uani 1 1 d . . . . .
H13 H 0.408301 0.832265 0.419818 0.137 Uiso 1 1 calc R U . . .
C14 C 0.3419(3) 0.7945(3) 0.4763(7) 0.121(3) Uani 1 1 d . . . . .
H14A H 0.324540 0.772552 0.432496 0.181 Uiso 1 1 calc R U . . .
H14B H 0.320706 0.802698 0.504936 0.181 Uiso 1 1 calc R U . . .
H14C H 0.353683 0.779357 0.513400 0.181 Uiso 1 1 calc R U . . .
C15 C 0.4837(5) 0.9010(7) 0.3531(10) 0.214(8) Uani 1 1 d . U . . .
H15A H 0.504827 0.924395 0.313763 0.321 Uiso 1 1 calc R U . . .
H15B H 0.461372 0.910464 0.373632 0.321 Uiso 1 1 calc R U . . .
H15C H 0.465932 0.869786 0.327522 0.321 Uiso 1 1 calc R U . . .
C16 C 0.5548(5) 0.9475(4) 0.4453(10) 0.174(5) Uani 1 1 d . U . . .
H16A H 0.578599 0.958752 0.402537 0.261 Uiso 1 1 calc R U . . .
H16B H 0.569184 0.945473 0.495607 0.261 Uiso 1 1 calc R U . . .
H16C H 0.542961 0.969756 0.451739 0.261 Uiso 1 1 calc R U . . .
C17 C 0.4928(6) 0.7811(5) 0.4386(9) 0.181(5) Uani 1 1 d . U . . .
H17A H 0.477951 0.758210 0.482353 0.271 Uiso 1 1 calc R U . . .
H17B H 0.515762 0.774932 0.410916 0.271 Uiso 1 1 calc R U . . .
H17C H 0.468323 0.777771 0.400663 0.271 Uiso 1 1 calc R U . . .
C18 C 0.5658(6) 0.8480(6) 0.5284(10) 0.186(5) Uani 1 1 d . U . . .
H18A H 0.556959 0.845301 0.585063 0.278 Uiso 1 1 calc R U . . .
H18B H 0.588862 0.881126 0.515820 0.278 Uiso 1 1 calc R U . . .
H18C H 0.579977 0.828096 0.517585 0.278 Uiso 1 1 calc R U . . .
C19 C 0.5544(4) 0.9977(3) 0.6229(9) 0.140(4) Uani 1 1 d . . . . .
H19A H 0.587596 1.006896 0.633451 0.211 Uiso 1 1 calc R U . . .
H19B H 0.544081 1.013284 0.661590 0.211 Uiso 1 1 calc R U . . .
H19C H 0.551659 1.007371 0.568463 0.211 Uiso 1 1 calc R U . . .
C20 C 0.3664(4) 0.8574(5) 0.3736(8) 0.150(5) Uani 1 1 d . . . . .
H20A H 0.360355 0.837058 0.326732 0.226 Uiso 1 1 calc R U . . .
H20B H 0.390154 0.890188 0.360103 0.226 Uiso 1 1 calc R U . . .
H20C H 0.336825 0.856186 0.389916 0.226 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0244(10) 15_556 ?
Ag1 Ag2 2.8826(10) . ?
Ag1 Cl1 2.4530(14) . ?
Ag1 Cl2 2.572(7) . ?
Ag1 P2 2.455(3) . ?
Ag2 P2 2.379(2) 14_456 ?
Ag2 P2 2.401(2) . ?
P2 C10 1.750(9) . ?
N1 C1 1.471(10) . ?
N1 C7 1.518(12) . ?
N1 C10 1.339(10) . ?
C1 C2 1.379(13) . ?
C1 C6 1.401(12) . ?
C2 C3 1.411(13) . ?
C2 C11 1.535(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.436(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(13) . ?
C6 C13 1.483(14) . ?
C7 C8 1.484(14) . ?
C7 C15 1.552(18) . ?
C7 C16 1.530(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.445(13) . ?
C9 C10 1.519(12) . ?
C9 C17 1.482(17) . ?
C9 C18 1.670(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.551(16) . ?
C11 C19 1.538(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.552(13) . ?
C13 C20 1.508(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag2 90.30(3) . 15_556 ?
Cl1 Ag1 Ag2 103.13(4) . . ?
Cl1 Ag1 Ag2 99.21(4) . 15_556 ?
Cl1 Ag1 Cl2 70.8(2) . . ?
Cl1 Ag1 P2 133.69(8) . . ?
Cl2 Ag1 Ag2 136.83(3) . . ?
Cl2 Ag1 Ag2 132.70(3) . 15_556 ?
P2 Ag1 Ag2 50.17(5) . 15_556 ?
P2 Ag1 Ag2 52.73(5) . . ?
P2 Ag1 Cl2 155.0(2) . . ?
Ag1 Ag2 Ag1 70.08(6) . 14_456 ?
P2 Ag2 Ag1 54.45(7) . . ?
P2 Ag2 Ag1 52.40(7) 14_456 14_456 ?
P2 Ag2 Ag1 110.99(6) 14_456 . ?
P2 Ag2 Ag1 111.17(6) . 14_456 ?
P2 Ag2 P2 163.21(11) 14_456 . ?
Ag1 Cl1 Ag1 92.47(3) 13_566 14_456 ?
Ag1 Cl1 Ag1 87.54(3) 13_566 3_565 ?
Ag1 Cl1 Ag1 87.53(3) 2_665 15_556 ?
Ag1 Cl1 Ag1 92.47(3) 2_665 3_565 ?
Ag1 Cl1 Ag1 87.53(4) 2_665 13_566 ?
Ag1 Cl1 Ag1 87.54(3) 14_456 3_565 ?
Ag1 Cl1 Ag1 92.46(3) 15_556 13_566 ?
Ag1 Cl1 Ag1 87.53(4) . 14_456 ?
Ag1 Cl1 Ag1 87.53(4) 15_556 . ?
Ag1 Cl1 Ag1 180.0 15_556 3_565 ?
Ag1 Cl1 Ag1 180.0 13_566 . ?
Ag1 Cl1 Ag1 92.47(3) . 3_565 ?
Ag1 Cl1 Ag1 180.0 2_665 14_456 ?
Ag1 Cl1 Ag1 92.47(3) 15_556 14_456 ?
Ag1 Cl1 Ag1 92.47(3) 2_665 . ?
Ag1 Cl2 Ag1 87.1(3) 2_665 . ?
Ag1 Cl2 Ag1 87.1(3) . 3_565 ?
Ag1 Cl2 Ag1 87.1(3) 2_665 3_565 ?
Ag2 P2 Ag1 77.44(7) 15_556 . ?
Ag2 P2 Ag1 72.82(7) . . ?
Ag2 P2 Ag2 122.39(9) 15_556 . ?
C10 P2 Ag1 106.7(3) . . ?
C10 P2 Ag2 117.9(3) . 15_556 ?
C10 P2 Ag2 117.4(3) . . ?
C1 N1 C7 121.5(7) . . ?
C10 N1 C1 123.6(7) . . ?
C10 N1 C7 114.8(7) . . ?
C2 C1 N1 117.5(8) . . ?
C2 C1 C6 123.6(8) . . ?
C6 C1 N1 118.9(9) . . ?
C1 C2 C3 117.0(9) . . ?
C1 C2 C11 125.9(9) . . ?
C3 C2 C11 117.0(10) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(10) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 117.0(10) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.0(9) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C13 124.1(9) . . ?
C5 C6 C1 116.7(9) . . ?
C5 C6 C13 119.0(9) . . ?
N1 C7 C15 110.9(8) . . ?
N1 C7 C16 110.1(10) . . ?
C8 C7 N1 99.5(7) . . ?
C8 C7 C15 111.4(13) . . ?
C8 C7 C16 112.6(10) . . ?
C16 C7 C15 111.7(11) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.3(9) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 C10 104.7(8) . . ?
C8 C9 C17 109.3(11) . . ?
C8 C9 C18 108.2(10) . . ?
C10 C9 C18 102.1(9) . . ?
C17 C9 C10 111.5(9) . . ?
C17 C9 C18 119.9(11) . . ?
N1 C10 P2 125.4(7) . . ?
N1 C10 C9 107.4(7) . . ?
C9 C10 P2 126.8(6) . . ?
C2 C11 H11 108.5 . . ?
C2 C11 C12 110.5(8) . . ?
C2 C11 C19 110.6(8) . . ?
C12 C11 H11 108.5 . . ?
C19 C11 H11 108.5 . . ?
C19 C11 C12 110.1(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 108.7 . . ?
C6 C13 C14 112.0(9) . . ?
C6 C13 C20 110.6(9) . . ?
C14 C13 H13 108.7 . . ?
C20 C13 H13 108.7 . . ?
C20 C13 C14 108.0(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P2 C10 N1 109.7(7) . . . . ?
Ag1 P2 C10 C9 -78.1(9) . . . . ?
Ag2 P2 C10 N1 -171.3(6) . . . . ?
Ag2 P2 C10 N1 25.4(9) 15_556 . . . ?
Ag2 P2 C10 C9 0.8(10) . . . . ?
Ag2 P2 C10 C9 -162.5(8) 15_556 . . . ?
N1 C1 C2 C3 179.6(7) . . . . ?
N1 C1 C2 C11 -3.4(12) . . . . ?
N1 C1 C6 C5 -178.7(7) . . . . ?
N1 C1 C6 C13 4.6(12) . . . . ?
N1 C7 C8 C9 -11.1(14) . . . . ?
C1 N1 C7 C8 -173.6(9) . . . . ?
C1 N1 C7 C15 -56.2(14) . . . . ?
C1 N1 C7 C16 68.0(12) . . . . ?
C1 N1 C10 P2 -7.6(13) . . . . ?
C1 N1 C10 C9 179.0(9) . . . . ?
C1 C2 C3 C4 -0.7(12) . . . . ?
C1 C2 C11 C12 -116.1(10) . . . . ?
C1 C2 C11 C19 121.8(10) . . . . ?
C1 C6 C13 C14 112.3(10) . . . . ?
C1 C6 C13 C20 -127.2(10) . . . . ?
C2 C1 C6 C5 1.3(12) . . . . ?
C2 C1 C6 C13 -175.5(8) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C2 C11 C12 61.0(10) . . . . ?
C3 C2 C11 C19 -61.2(13) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C4 C5 C6 C1 -1.2(13) . . . . ?
C4 C5 C6 C13 175.7(8) . . . . ?
C5 C6 C13 C14 -64.4(11) . . . . ?
C5 C6 C13 C20 56.2(12) . . . . ?
C6 C1 C2 C3 -0.4(12) . . . . ?
C6 C1 C2 C11 176.7(8) . . . . ?
C7 N1 C1 C2 -92.1(10) . . . . ?
C7 N1 C1 C6 87.8(10) . . . . ?
C7 N1 C10 P2 169.9(7) . . . . ?
C7 N1 C10 C9 -3.5(11) . . . . ?
C7 C8 C9 C10 9.8(14) . . . . ?
C7 C8 C9 C17 129.3(12) . . . . ?
C7 C8 C9 C18 -98.5(12) . . . . ?
C8 C9 C10 P2 -177.0(8) . . . . ?
C8 C9 C10 N1 -3.7(12) . . . . ?
C10 N1 C1 C2 85.2(10) . . . . ?
C10 N1 C1 C6 -94.9(11) . . . . ?
C10 N1 C7 C8 8.9(12) . . . . ?
C10 N1 C7 C15 126.3(12) . . . . ?
C10 N1 C7 C16 -109.6(11) . . . . ?
C11 C2 C3 C4 -178.0(8) . . . . ?
C15 C7 C8 C9 -128.1(12) . . . . ?
C16 C7 C8 C9 105.5(12) . . . . ?
C17 C9 C10 P2 65.0(14) . . . . ?
C17 C9 C10 N1 -121.8(11) . . . . ?
C18 C9 C10 P2 -64.3(11) . . . . ?
C18 C9 C10 N1 109.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.659 -0.273 -0.204 7858.1 575.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.4
