# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_lya241025300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2388392'
loop_
_audit_author_name
_audit_author_address
'linjie wei'
;Fujian Institute of Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Bi I8, 4(C8 H16 N O2), H2 O'
_chemical_formula_sum            'C32 H66 Ag Bi I8 N4 O9'
_chemical_formula_weight         1982.93
_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'
Bi Bi -4.1077 10.2566 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5743(10)
_cell_length_b                   17.0633(8)
_cell_length_c                   19.6604(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.526(2)
_cell_angle_gamma                90
_cell_volume                     5554.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    300.02
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.006
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.1477
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.5644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88286
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      300.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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                7451
_reflns_number_total             9719
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.606
_refine_diff_density_min         -3.071
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9719
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.032
_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)+(0.0502P)²+35.6592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C29-C28 = C30-C29 = C27-C28 = C26-C27 = C26-C25 = C30-C25
 1.5 with sigma of 0.02
 H2A-H9D
 2.1 with sigma of 0.02
 H9C-H1A
 2.2 with sigma of 0.01
 C29-C27
 2.5 with sigma of 0.04
 H9C-H1A
 2 with sigma of 0.04
 O1-C8
 1.25 with sigma of 0.001
2. Rigid bond restraints
 O1, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O2, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Free rotating group:
 O9(H9C,H9D)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C32(H32), C20(H20), C28(H28), C13(H13), C5(H5A), C25(H25), C10(H10)
4.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C1(H1D,H1E), C9(H9A,H9B), C22(H22A,H22B),
 C15(H15A,H15B), C11(H11A,H11B), C14(H14A,H14B), C21(H21A,H21B), C29(H29A,H29B),
  C30(H30A,H30B), C27(H27A,H27B), C12(H12A,H12B), C26(H26A,H26B), C6(H6A,H6B),
 C7(H7A,H7B), C3(H3D,H3E), C4(H4D,H4E), C18(H18A,H18B), C19(H19A,H19B)
4.d Tetrahedral OH refined with riding coordinates:
 O3(H3), O5(H5), O7(H7), O1(H1)
4.e Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N4(H4A,H4B,H4C), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
Bi1 Bi 1.000000 0.500000 0.500000 0.04190(13) Uani 1 2 d S . P . .
Bi2 Bi 0.000000 0.000000 0.500000 0.04117(13) Uani 1 2 d S . P . .
I4 I 0.05102(4) 0.13937(4) 0.41159(3) 0.05091(17) Uani 1 1 d . . . . .
I2 I 1.02423(4) 0.60567(4) 0.62651(3) 0.05613(19) Uani 1 1 d . . . . .
I6 I -0.04444(5) 0.11600(4) 0.61244(3) 0.05816(19) Uani 1 1 d . . . . .
I5 I 0.17204(4) -0.01119(4) 0.56294(4) 0.05974(19) Uani 1 1 d . . . . .
I7 I 0.14754(5) 0.23533(4) 0.74273(4) 0.0638(2) Uani 1 1 d . . . . .
I8 I -0.16086(5) 0.28074(5) 0.76577(4) 0.0648(2) Uani 1 1 d . . . . .
I3 I 0.97734(6) 0.35886(4) 0.59390(4) 0.0721(2) Uani 1 1 d . . . . .
I1 I 1.18086(4) 0.46771(6) 0.50052(4) 0.0744(2) Uani 1 1 d . . . . .
Ag1 Ag -0.01396(8) 0.23054(10) 0.74183(11) 0.1554(8) Uani 1 1 d . . . . .
N3 N 0.8644(5) 0.2697(6) -0.0447(5) 0.069(3) Uani 1 1 d . U . . .
H3A H 0.885052 0.265950 -0.085651 0.083 Uiso 1 1 calc R U . . .
H3B H 0.898108 0.247701 -0.013801 0.083 Uiso 1 1 calc R U . . .
H3C H 0.857496 0.319930 -0.034414 0.083 Uiso 1 1 calc R U . . .
O3 O 0.4789(5) 0.4944(6) 0.4081(5) 0.095(3) Uani 1 1 d . U . . .
H3 H 0.464973 0.448424 0.410024 0.142 Uiso 1 1 calc R U . . .
O5 O 0.4872(6) 0.2328(6) 0.1639(5) 0.101(3) Uani 1 1 d . U . . .
H5 H 0.491615 0.189744 0.182265 0.152 Uiso 1 1 calc R U . . .
O7 O 0.5115(6) 0.2784(6) 0.3371(5) 0.106(3) Uani 1 1 d . U . . .
H7 H 0.546741 0.254197 0.317930 0.159 Uiso 1 1 calc R U . . .
O4 O 0.5870(6) 0.5061(8) 0.4712(5) 0.128(4) Uani 1 1 d . U . . .
O6 O 0.5803(6) 0.2995(6) 0.2183(5) 0.101(3) Uani 1 1 d . U . . .
N2 N 0.8930(5) 0.5452(6) 0.2517(5) 0.077(3) Uani 1 1 d . U . . .
H2A H 0.932472 0.526930 0.226801 0.092 Uiso 1 1 calc DR U . . .
H2B H 0.906354 0.538664 0.295666 0.092 Uiso 1 1 calc R U . . .
H2C H 0.885745 0.595989 0.243053 0.092 Uiso 1 1 calc R U . . .
N4 N 0.1534(6) 0.2261(8) 0.5603(6) 0.109(4) Uani 1 1 d . U . . .
H4A H 0.139985 0.187294 0.531732 0.131 Uiso 1 1 calc R U . . .
H4B H 0.130300 0.270354 0.545562 0.131 Uiso 1 1 calc R U . . .
H4C H 0.136443 0.214717 0.601524 0.131 Uiso 1 1 calc R U . . .
O8 O 0.4198(6) 0.2132(7) 0.2807(5) 0.110(3) Uani 1 1 d . U . . .
N1 N 1.1790(6) 0.4621(7) 0.3188(5) 0.088(3) Uani 1 1 d . U . . .
H1A H 1.141511 0.489433 0.295289 0.106 Uiso 1 1 calc DR U . . .
H1B H 1.163579 0.455307 0.361239 0.106 Uiso 1 1 calc R U . . .
H1C H 1.185244 0.415632 0.299227 0.106 Uiso 1 1 calc R U . . .
O2 O 1.4617(11) 0.5545(9) 0.0568(7) 0.174(6) Uani 1 1 d . U . . .
C17 C 0.7847(8) 0.2283(8) -0.0453(6) 0.076(3) Uani 1 1 d . U . . .
H17A H 0.792906 0.173149 -0.054913 0.092 Uiso 1 1 calc R U . . .
H17B H 0.749704 0.249621 -0.081610 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5537(7) 0.4987(8) 0.4144(6) 0.078(4) Uani 1 1 d . U . . .
C23 C 0.5545(7) 0.2666(7) 0.1664(6) 0.062(3) Uani 1 1 d . U . . .
C31 C 0.4465(6) 0.2402(6) 0.3328(6) 0.058(3) Uani 1 1 d . U . . .
C24 C 0.2392(8) 0.2354(9) 0.5638(6) 0.084(4) Uani 1 1 d . U . . .
H24A H 0.263399 0.190535 0.587122 0.101 Uiso 1 1 calc R U . . .
H24B H 0.252831 0.281697 0.590576 0.101 Uiso 1 1 calc R U . . .
C2 C 1.2955(6) 0.5030(6) 0.2532(5) 0.057(3) Uani 1 1 d . U . . .
H2 H 1.253226 0.509896 0.217288 0.069 Uiso 1 1 calc R U . . .
C1 C 1.2540(7) 0.5039(7) 0.3201(6) 0.069(3) Uani 1 1 d . U . . .
H1D H 1.290075 0.481246 0.354969 0.082 Uiso 1 1 calc R U . . .
H1E H 1.244131 0.557899 0.332761 0.082 Uiso 1 1 calc R U . . .
C9 C 0.8192(8) 0.5031(8) 0.2347(7) 0.083(4) Uani 1 1 d . U . . .
H9A H 0.832254 0.448889 0.225216 0.099 Uiso 1 1 calc R U . . .
H9B H 0.794131 0.525407 0.193586 0.099 Uiso 1 1 calc R U . . .
C32 C 0.7428(7) 0.2361(7) 0.0224(5) 0.063(3) Uani 1 1 d . U . . .
H32 H 0.779547 0.217723 0.059358 0.075 Uiso 1 1 calc R U . . .
C8 C 1.4612(8) 0.4998(7) 0.0914(8) 0.085(4) Uani 1 1 d D U . . .
C20 C 0.6008(6) 0.2692(6) 0.1012(5) 0.058(3) Uani 1 1 d . U . . .
H20 H 0.563920 0.287949 0.064398 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4078(7) 0.2271(6) 0.4011(6) 0.068(3) Uani 1 1 d D U . . .
H28 H 0.448615 0.204185 0.432750 0.082 Uiso 1 1 calc R U . . .
C22 C 0.6693(8) 0.1834(8) 0.0178(6) 0.083(4) Uani 1 1 d . U . . .
H22A H 0.685906 0.129953 0.008853 0.100 Uiso 1 1 calc R U . . .
H22B H 0.633211 0.200215 -0.019536 0.100 Uiso 1 1 calc R U . . .
C15 C 0.7144(9) 0.4300(8) 0.2929(7) 0.093(4) Uani 1 1 d . U . . .
H15A H 0.752409 0.386793 0.296429 0.112 Uiso 1 1 calc R U . . .
H15B H 0.681740 0.423549 0.251109 0.112 Uiso 1 1 calc R U . . .
C11 C 0.7065(9) 0.5738(8) 0.2874(7) 0.088(4) Uani 1 1 d . U . . .
H11A H 0.673287 0.572047 0.245500 0.105 Uiso 1 1 calc R U . . .
H11B H 0.738872 0.621100 0.286826 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6601(8) 0.4287(7) 0.3538(7) 0.082(4) Uani 1 1 d . U . . .
H14A H 0.693099 0.431806 0.395687 0.098 Uiso 1 1 calc R U . . .
H14B H 0.630355 0.379694 0.354095 0.098 Uiso 1 1 calc R U . . .
C21 C 0.6254(8) 0.1864(8) 0.0845(7) 0.083(4) Uani 1 1 d . U . . .
H21A H 0.577679 0.153476 0.080731 0.100 Uiso 1 1 calc R U . . .
H21B H 0.660439 0.166086 0.121158 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6007(7) 0.4974(9) 0.3502(6) 0.081(4) Uani 1 1 d . U . . .
H13 H 0.564133 0.493248 0.309830 0.098 Uiso 1 1 calc R U . . .
C29 C 0.3359(8) 0.1737(8) 0.3975(6) 0.092(4) Uani 1 1 d D U . . .
H29A H 0.352329 0.122228 0.382323 0.110 Uiso 1 1 calc R U . . .
H29B H 0.296059 0.193930 0.364347 0.110 Uiso 1 1 calc R U . . .
C30 C 0.2979(9) 0.1663(8) 0.4665(7) 0.099(4) Uani 1 1 d D U . . .
H30A H 0.250245 0.133388 0.461784 0.118 Uiso 1 1 calc R U . . .
H30B H 0.335915 0.141068 0.498355 0.118 Uiso 1 1 calc R U . . .
C27 C 0.3828(11) 0.3047(8) 0.4294(7) 0.115(5) Uani 1 1 d D U . . .
H27A H 0.343561 0.329089 0.398008 0.139 Uiso 1 1 calc R U . . .
H27B H 0.429472 0.338904 0.433828 0.139 Uiso 1 1 calc R U . . .
C12 C 0.6518(8) 0.5760(8) 0.3486(7) 0.087(4) Uani 1 1 d . U . . .
H12A H 0.615823 0.620760 0.344711 0.105 Uiso 1 1 calc R U . . .
H12B H 0.684573 0.581236 0.390459 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3465(10) 0.2951(10) 0.4980(7) 0.120(6) Uani 1 1 d D U . . .
H26A H 0.386652 0.273280 0.530005 0.144 Uiso 1 1 calc R U . . .
H26B H 0.330920 0.346132 0.514908 0.144 Uiso 1 1 calc R U . . .
C6 C 1.3756(7) 0.4266(7) 0.1690(6) 0.068(3) Uani 1 1 d . U . . .
H6A H 1.405250 0.378224 0.162952 0.082 Uiso 1 1 calc R U . . .
H6B H 1.333001 0.429088 0.133658 0.082 Uiso 1 1 calc R U . . .
C5 C 1.4327(6) 0.4959(7) 0.1610(6) 0.062(3) Uani 1 1 d . U . . .
H5A H 1.479504 0.489131 0.192654 0.074 Uiso 1 1 calc R U . . .
C7 C 1.3377(7) 0.4253(7) 0.2388(6) 0.067(3) Uani 1 1 d . U . . .
H7A H 1.298843 0.382909 0.240116 0.081 Uiso 1 1 calc R U . . .
H7B H 1.379454 0.415718 0.273990 0.081 Uiso 1 1 calc R U . . .
C3 C 1.3531(7) 0.5706(7) 0.2472(6) 0.062(3) Uani 1 1 d . U . . .
H3D H 1.324785 0.619155 0.255399 0.075 Uiso 1 1 calc R U . . .
H3E H 1.396276 0.565522 0.281890 0.075 Uiso 1 1 calc R U . . .
C25 C 0.2750(8) 0.2433(7) 0.4940(6) 0.076(3) Uani 1 1 d D U . . .
H25 H 0.234229 0.266903 0.462656 0.091 Uiso 1 1 calc R U . . .
O1 O 1.4950(10) 0.4409(7) 0.0678(7) 0.178(6) Uani 1 1 d D U . . .
H1 H 1.490863 0.403958 0.094112 0.267 Uiso 1 1 calc R U . . .
C10 C 0.7594(6) 0.5056(6) 0.2908(5) 0.054(3) Uani 1 1 d . U . . .
H10 H 0.791278 0.509531 0.333812 0.065 Uiso 1 1 calc R U . . .
C4 C 1.3891(8) 0.5744(7) 0.1785(6) 0.076(3) Uani 1 1 d . U . . .
H4D H 1.427546 0.617179 0.177830 0.091 Uiso 1 1 calc R U . . .
H4E H 1.346694 0.584821 0.144081 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7173(7) 0.3177(7) 0.0374(6) 0.075(3) Uani 1 1 d . U . . .
H18A H 0.681431 0.336551 0.000605 0.090 Uiso 1 1 calc R U . . .
H18B H 0.764360 0.351504 0.040110 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6739(7) 0.3218(7) 0.1045(6) 0.072(3) Uani 1 1 d . U . . .
H19A H 0.710436 0.305610 0.141788 0.087 Uiso 1 1 calc R U . . .
H19B H 0.657389 0.375386 0.112933 0.087 Uiso 1 1 calc R U . . .
O9 O 1.0676(5) 0.5298(6) 0.2268(4) 0.077(2) Uani 1 1 d G . . . .
H9C H 1.065030 0.489248 0.201744 0.115 Uiso 1 1 d DG U . . .
H9D H 1.047619 0.568696 0.204966 0.115 Uiso 1 1 d DG 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
Bi1 I2 3.0839(6) 3_766 ?
Bi1 I2 3.0840(6) . ?
Bi1 I3 3.0677(7) . ?
Bi1 I3 3.0677(7) 3_766 ?
Bi1 I1 3.0474(8) . ?
Bi1 I1 3.0475(8) 3_766 ?
Bi2 I4 3.0857(6) . ?
Bi2 I4 3.0857(6) 3_556 ?
Bi2 I6 3.0806(6) 3_556 ?
Bi2 I6 3.0806(6) . ?
Bi2 I5 3.0640(7) 3_556 ?
Bi2 I5 3.0639(7) . ?
I4 Ag1 4.112(2) 4_565 ?
I2 Ag1 3.363(2) 2_656 ?
I6 Ag1 3.230(2) . ?
I7 Ag1 2.6772(15) . ?
I8 Ag1 2.6429(14) . ?
I3 Ag1 3.638(2) 1_655 ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C17 1.499(14) . ?
O3 H3 0.8200 . ?
O3 C16 1.242(13) . ?
O5 H5 0.8200 . ?
O5 C23 1.254(13) . ?
O7 H7 0.8200 . ?
O7 C31 1.259(13) . ?
O4 C16 1.230(15) . ?
O6 C23 1.226(13) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C9 1.445(15) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C24 1.429(15) . ?
O8 C31 1.190(13) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.433(14) . ?
O2 C8 1.155(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C32 1.534(14) . ?
C16 C13 1.511(16) . ?
C23 C20 1.522(14) . ?
C31 C28 1.530(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.526(15) . ?
C2 H2 0.9800 . ?
C2 C1 1.510(14) . ?
C2 C7 1.532(15) . ?
C2 C3 1.505(14) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(13) . ?
C32 H32 0.9800 . ?
C32 C22 1.513(16) . ?
C32 C18 1.488(15) . ?
C8 C5 1.468(17) . ?
C8 O1 1.2498(10) . ?
C20 H20 0.9800 . ?
C20 C21 1.510(16) . ?
C20 C19 1.508(15) . ?
C28 H28 0.9800 . ?
C28 C29 1.501(12) . ?
C28 C27 1.501(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.530(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.530(16) . ?
C15 C10 1.492(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.539(16) . ?
C11 C10 1.457(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.531(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C12 1.588(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.526(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C25 1.476(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.511(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.478(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.526(15) . ?
C6 C7 1.535(14) . ?
C5 H5A 0.9800 . ?
C5 C4 1.568(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C3 C4 1.502(14) . ?
C25 H25 0.9800 . ?
O1 H1 0.8200 . ?
C10 H10 0.9800 . ?
C4 H4D 0.9700 . ?
C4 H4E 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.532(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O9 H9C 0.8499 . ?
O9 H9D 0.8491 . ?

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
I2 Bi1 I2 180.00(3) 3_766 . ?
I3 Bi1 I2 90.648(19) 3_766 . ?
I3 Bi1 I2 89.351(19) . . ?
I3 Bi1 I2 89.351(19) 3_766 3_766 ?
I3 Bi1 I2 90.650(19) . 3_766 ?
I3 Bi1 I3 180.0 . 3_766 ?
I1 Bi1 I2 89.43(2) . 3_766 ?
I1 Bi1 I2 90.57(2) . . ?
I1 Bi1 I2 89.43(2) 3_766 . ?
I1 Bi1 I2 90.57(2) 3_766 3_766 ?
I1 Bi1 I3 89.85(3) . 3_766 ?
I1 Bi1 I3 90.15(2) . . ?
I1 Bi1 I3 90.15(2) 3_766 3_766 ?
I1 Bi1 I3 89.85(3) 3_766 . ?
I1 Bi1 I1 180.0 . 3_766 ?
I4 Bi2 I4 180.0 . 3_556 ?
I6 Bi2 I4 89.380(18) 3_556 3_556 ?
I6 Bi2 I4 90.619(18) 3_556 . ?
I6 Bi2 I4 89.379(18) . . ?
I6 Bi2 I4 90.622(18) . 3_556 ?
I6 Bi2 I6 180.0 . 3_556 ?
I5 Bi2 I4 89.871(19) 3_556 . ?
I5 Bi2 I4 90.129(19) . . ?
I5 Bi2 I4 89.870(19) . 3_556 ?
I5 Bi2 I4 90.130(19) 3_556 3_556 ?
I5 Bi2 I6 89.88(2) . . ?
I5 Bi2 I6 90.12(2) . 3_556 ?
I5 Bi2 I6 90.12(2) 3_556 . ?
I5 Bi2 I6 89.88(2) 3_556 3_556 ?
I5 Bi2 I5 180.0 . 3_556 ?
Bi2 I4 Ag1 143.58(3) . 4_565 ?
Bi1 I2 Ag1 169.13(4) . 2_656 ?
Bi2 I6 Ag1 156.91(4) . . ?
Bi1 I3 Ag1 162.17(4) . 1_655 ?
I7 Ag1 I6 98.36(5) . . ?
I8 Ag1 I6 102.89(6) . . ?
I8 Ag1 I7 156.58(8) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 N3 H3A 109.5 . . ?
C17 N3 H3B 109.5 . . ?
C17 N3 H3C 109.5 . . ?
C16 O3 H3 109.5 . . ?
C23 O5 H5 109.5 . . ?
C31 O7 H7 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C24 N4 H4A 109.5 . . ?
C24 N4 H4B 109.5 . . ?
C24 N4 H4C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N3 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
N3 C17 C32 112.6(10) . . ?
H17A C17 H17B 107.8 . . ?
C32 C17 H17A 109.1 . . ?
C32 C17 H17B 109.1 . . ?
O3 C16 C13 117.6(11) . . ?
O4 C16 O3 120.2(11) . . ?
O4 C16 C13 122.1(11) . . ?
O5 C23 C20 117.4(10) . . ?
O6 C23 O5 121.3(10) . . ?
O6 C23 C20 121.2(10) . . ?
O7 C31 C28 114.0(10) . . ?
O8 C31 O7 122.9(11) . . ?
O8 C31 C28 123.0(10) . . ?
N4 C24 H24A 109.0 . . ?
N4 C24 H24B 109.0 . . ?
N4 C24 C25 113.1(11) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C1 C2 H2 106.7 . . ?
C1 C2 C7 113.5(9) . . ?
C7 C2 H2 106.7 . . ?
C3 C2 H2 106.7 . . ?
C3 C2 C1 112.1(9) . . ?
C3 C2 C7 110.6(9) . . ?
N1 C1 C2 114.1(9) . . ?
N1 C1 H1D 108.7 . . ?
N1 C1 H1E 108.7 . . ?
C2 C1 H1D 108.7 . . ?
C2 C1 H1E 108.7 . . ?
H1D C1 H1E 107.6 . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
N2 C9 C10 113.1(10) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C17 C32 H32 109.0 . . ?
C22 C32 C17 106.8(9) . . ?
C22 C32 H32 109.0 . . ?
C18 C32 C17 113.4(10) . . ?
C18 C32 H32 109.0 . . ?
C18 C32 C22 109.5(10) . . ?
O2 C8 C5 126.6(12) . . ?
O2 C8 O1 114.7(14) . . ?
O1 C8 C5 118.4(13) . . ?
C23 C20 H20 108.1 . . ?
C21 C20 C23 107.9(9) . . ?
C21 C20 H20 108.1 . . ?
C19 C20 C23 114.5(9) . . ?
C19 C20 H20 108.1 . . ?
C19 C20 C21 110.0(10) . . ?
C31 C28 H28 108.2 . . ?
C29 C28 C31 114.2(10) . . ?
C29 C28 H28 108.2 . . ?
C27 C28 C31 109.3(9) . . ?
C27 C28 H28 108.2 . . ?
C27 C28 C29 108.7(10) . . ?
C32 C22 H22A 109.7 . . ?
C32 C22 H22B 109.7 . . ?
C32 C22 C21 109.9(10) . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C10 C15 H15A 109.6 . . ?
C10 C15 H15B 109.6 . . ?
C10 C15 C14 110.3(10) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.0(10) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 C13 110.6(11) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C20 C21 C22 111.2(10) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C16 C13 C14 109.1(11) . . ?
C16 C13 H13 110.8 . . ?
C16 C13 C12 107.4(11) . . ?
C14 C13 H13 110.8 . . ?
C14 C13 C12 107.8(10) . . ?
C12 C13 H13 110.8 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.5(10) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C25 C30 C29 112.0(11) . . ?
C25 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C28 C27 C26 111.3(12) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C11 C12 C13 109.2(11) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C25 C26 C27 111.5(12) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.6(9) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C8 C5 C6 111.0(10) . . ?
C8 C5 H5A 108.7 . . ?
C8 C5 C4 109.6(10) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 C4 110.2(9) . . ?
C4 C5 H5A 108.7 . . ?
C2 C7 C6 111.2(9) . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C2 C3 H3D 109.1 . . ?
C2 C3 H3E 109.1 . . ?
H3D C3 H3E 107.8 . . ?
C4 C3 C2 112.5(9) . . ?
C4 C3 H3D 109.1 . . ?
C4 C3 H3E 109.1 . . ?
C24 C25 H25 108.5 . . ?
C30 C25 C24 111.5(11) . . ?
C30 C25 C26 109.5(12) . . ?
C30 C25 H25 108.5 . . ?
C26 C25 C24 110.3(11) . . ?
C26 C25 H25 108.5 . . ?
C8 O1 H1 109.5 . . ?
C9 C10 H10 106.6 . . ?
C15 C10 C9 109.9(9) . . ?
C15 C10 H10 106.6 . . ?
C11 C10 C9 113.6(10) . . ?
C11 C10 C15 113.0(11) . . ?
C11 C10 H10 106.6 . . ?
C5 C4 H4D 109.3 . . ?
C5 C4 H4E 109.3 . . ?
C3 C4 C5 111.5(10) . . ?
C3 C4 H4D 109.3 . . ?
C3 C4 H4E 109.3 . . ?
H4D C4 H4E 108.0 . . ?
C32 C18 H18A 109.4 . . ?
C32 C18 H18B 109.4 . . ?
C32 C18 C19 111.2(10) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C20 C19 C18 110.0(10) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
H9C O9 H9D 109.6 . . ?

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
N3 C17 C32 C22 -172.7(11) . . . . ?
N3 C17 C32 C18 66.5(15) . . . . ?
O3 C16 C13 C14 -122.1(13) . . . . ?
O3 C16 C13 C12 121.3(13) . . . . ?
O5 C23 C20 C21 -66.9(15) . . . . ?
O5 C23 C20 C19 170.3(12) . . . . ?
O7 C31 C28 C29 -173.1(12) . . . . ?
O7 C31 C28 C27 64.9(15) . . . . ?
O4 C16 C13 C14 60.1(19) . . . . ?
O4 C16 C13 C12 -56.4(18) . . . . ?
O6 C23 C20 C21 116.5(14) . . . . ?
O6 C23 C20 C19 -6.4(18) . . . . ?
N2 C9 C10 C15 -145.1(12) . . . . ?
N2 C9 C10 C11 87.2(14) . . . . ?
N4 C24 C25 C30 -90.7(16) . . . . ?
N4 C24 C25 C26 147.4(14) . . . . ?
O8 C31 C28 C29 3.2(19) . . . . ?
O8 C31 C28 C27 -118.8(15) . . . . ?
O2 C8 C5 C6 131.3(19) . . . . ?
O2 C8 C5 C4 9(2) . . . . ?
C17 C32 C22 C21 178.5(11) . . . . ?
C17 C32 C18 C19 178.5(10) . . . . ?
C16 C13 C12 C11 174.9(11) . . . . ?
C23 C20 C21 C22 177.6(11) . . . . ?
C23 C20 C19 C18 178.0(10) . . . . ?
C31 C28 C29 C30 -177.3(11) . . . . ?
C31 C28 C27 C26 -178.3(13) . . . . ?
C2 C3 C4 C5 -56.4(13) . . . . ?
C1 C2 C7 C6 177.6(9) . . . . ?
C1 C2 C3 C4 -174.9(10) . . . . ?
C32 C22 C21 C20 57.7(16) . . . . ?
C32 C18 C19 C20 -58.7(14) . . . . ?
C8 C5 C4 C3 175.5(10) . . . . ?
C28 C29 C30 C25 56.3(17) . . . . ?
C28 C27 C26 C25 -59(2) . . . . ?
C22 C32 C18 C19 59.3(14) . . . . ?
C15 C14 C13 C16 -174.6(11) . . . . ?
C15 C14 C13 C12 -58.2(14) . . . . ?
C14 C15 C10 C9 174.3(12) . . . . ?
C14 C15 C10 C11 -57.6(16) . . . . ?
C14 C13 C12 C11 57.5(14) . . . . ?
C21 C20 C19 C18 56.4(14) . . . . ?
C29 C28 C27 C26 56.5(17) . . . . ?
C29 C30 C25 C24 -178.5(11) . . . . ?
C29 C30 C25 C26 -56.1(16) . . . . ?
C27 C28 C29 C30 -55.0(16) . . . . ?
C27 C26 C25 C24 -179.5(13) . . . . ?
C27 C26 C25 C30 57.4(18) . . . . ?
C12 C11 C10 C9 -175.7(11) . . . . ?
C12 C11 C10 C15 58.2(16) . . . . ?
C6 C5 C4 C3 53.1(13) . . . . ?
C5 C6 C7 C2 54.5(13) . . . . ?
C7 C2 C1 N1 -76.6(13) . . . . ?
C7 C2 C3 C4 57.4(13) . . . . ?
C7 C6 C5 C8 -174.1(10) . . . . ?
C7 C6 C5 C4 -52.5(14) . . . . ?
C3 C2 C1 N1 157.2(11) . . . . ?
C3 C2 C7 C6 -55.5(13) . . . . ?
O1 C8 C5 C6 -55.5(19) . . . . ?
O1 C8 C5 C4 -177.4(14) . . . . ?
C10 C15 C14 C13 58.0(16) . . . . ?
C10 C11 C12 C13 -57.6(15) . . . . ?
C18 C32 C22 C21 -58.2(15) . . . . ?
C19 C20 C21 C22 -56.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_mo_lya241025300k_0m_a 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Ag1 Check 
RESPONSE: Check. Due to large ellispoid, also related to the low quality of the dataset.
;
_vrf_PLAT242_mo_lya241025300k_0m_a 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C8 Check 
RESPONSE: Check. Due to the shape of the ellispoid, also related to the low quality of the dataset.
;
_vrf_PLAT420_mo_lya241025300k_0m_a 
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: No acceptor atoms present in structure that would facilitate this.
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_vrf_PLAT780_mo_lya241025300k_0m_a 
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PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: This problem is caused by the free water molecules. The structure does from a properly connected set, and no symmetry operations are needed to get atoms in a bonding position.
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_vrf_PLAT971_mo_lya241025300k_0m_a 
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PROBLEM: Check Calcd Resid. Dens.  1.17Ang From Ag1             3.43 eA-3  
RESPONSE: The residual electron density peaks indicated above are close to the Ag atom and are assumed to 
be the result of inadequacies in the absorption correction.
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_vrf_PLAT972_mo_lya241025300k_0m_a 
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PROBLEM: Check Calcd Resid. Dens.  0.44Ang From Ag1            -3.30 eA-3  
RESPONSE:  The residual electron density peaks indicated above are close to the Ag atom and are assumed to be the result of inadequacies in the absorption correction.
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# end Validation Reply Form
