# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2415265'
loop_
_audit_author_name
_audit_author_address
'Pei-Yu Liao'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-24
_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         
'C22 H16 Ag N4, 0.75(C11 H15 O2), 9[H2O], 0.25[(C11H15O2)]'
_chemical_formula_sum            'C33 H49 Ag N4 O11'
_chemical_formula_weight         785.63
_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'
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      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   17.9061(13)
_cell_length_b                   19.3385(15)
_cell_length_c                   21.8682(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7572.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9182.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6586
_reflns_number_total             8671
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     771
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.088
_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)+(0.0999P)²+29.6737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C28-C27
 1.48 with sigma of 0.02
 C39-C38
 1.48 with sigma of 0.02
 C39-C40
 1.62 with sigma of 0.02
 C28-C29
 1.62 with sigma of 0.02
 C39-C41 = C35-C36
 1.5 with sigma of 0.02
 C34-C35
 1.54 with sigma of 0.02
 C28-C30 = C24-C25
 1.5 with sigma of 0.02
 C34-O3
 1.31 with sigma of 0.02
 C34-O4
 1.27 with sigma of 0.02
 C23-C24
 1.54 with sigma of 0.02
 C42-C41
 1.41 with sigma of 0.02
 C42-C43
 1.42 with sigma of 0.02
 C42-C44 = C35-C44 = C43-C37
 1.57 with sigma of 0.02
 C35-C40
 1.67 with sigma of 0.02
 C38-C37
 1.45 with sigma of 0.02
 C23-O1
 1.31 with sigma of 0.02
 C36-C37
 1.65 with sigma of 0.02
 C23-O2
 1.27 with sigma of 0.02
 C31-C30
 1.41 with sigma of 0.02
 C31-C32
 1.42 with sigma of 0.02
 C31-C33 = C24-C33 = C32-C26
 1.57 with sigma of 0.02
 C24-C29
 1.67 with sigma of 0.02
 C27-C26
 1.45 with sigma of 0.02
 C25-C26
 1.65 with sigma of 0.02
 C39-C37
 2.5 with sigma of 0.04
 C28-C26
 2.5 with sigma of 0.04
 C39-C35
 2.64 with sigma of 0.04
 C39-C42
 2.49 with sigma of 0.04
 C28-C24
 2.64 with sigma of 0.04
 C34-C36
 2.53 with sigma of 0.04
 C34-C40
 2.56 with sigma of 0.04
 C34-C44
 2.57 with sigma of 0.04
 C28-C31
 2.49 with sigma of 0.04
 C42-C37 = C43-C36
 2.52 with sigma of 0.04
 C23-C25
 2.53 with sigma of 0.04
 C23-C29
 2.56 with sigma of 0.04
 C42-C35 = C35-C37
 2.58 with sigma of 0.04
 C38-C43
 2.51 with sigma of 0.04
 C23-C33
 2.57 with sigma of 0.04
 C38-C36
 2.42 with sigma of 0.04
 C31-C26 = C32-C25
 2.52 with sigma of 0.04
 C31-C24 = C24-C26
 2.58 with sigma of 0.04
 C27-C32
 2.51 with sigma of 0.04
 C27-C25
 2.42 with sigma of 0.04
 O4-C34 \\sim C34-O3
 with sigma of 0.02
 O4-O3 \\sim O2-O1
 with sigma of 0.02
 O4-C35 \\sim C35-O3
 with sigma of 0.02
 C37-C43 \\sim C42-C41 \\sim C39-C40 \\sim C35-C44 \\sim C32-C26 \\sim C24-C25
\\sim C33-C31
 with sigma of 0.02
 C36-C44 \\sim C44-C40
 with sigma of 0.02
 C38-C43 \\sim C43-C41
 with sigma of 0.02
 C44-C41 \\sim C41-C40
 with sigma of 0.02
 C44-C43 \\sim C40-C41 \\sim C36-C38 \\sim C33-C32
 with sigma of 0.02
 C44-C40 \\sim C40-C36
 with sigma of 0.02
 C37-C41 \\sim C42-C38 \\sim C43-C39
 with sigma of 0.02
 C36-C34 \\sim C34-C44
 with sigma of 0.02
 C44-C34 \\sim C34-C40
 with sigma of 0.02
 C36-C34 \\sim C34-C40
 with sigma of 0.02
3. Restrained planarity
 C34, C35, O3, O4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C43 \\sim C44 \\sim O3 \\sim O4: within 3A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 3A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C33 \\sim O1 \\sim O2: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C1 \\sim C2 \\sim C3 \\sim C10 \\sim C11 \\sim N1: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3A
Uanis(C34) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C23(0.5) C24(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) O1(0.5) O2(0.5) C34(0.25) C35(0.25) C36(0.25)
 H36A(0.25) H36B(0.25) C37(0.25) H37(0.25) C38(0.25) H38A(0.25) H38B(0.25)
 C39(0.25) H39(0.25) C40(0.25) H40A(0.25) H40B(0.25) C41(0.25) H41A(0.25)
 H41B(0.25) C42(0.25) H42(0.25) C43(0.25) H43A(0.25) H43B(0.25) C44(0.25)
 H44A(0.25) H44B(0.25) O3(0.25) O4(0.25)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C28(H28), C31(H31), C37(H37), C39(H39), C42(H42)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C33(H33A,H33B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B),
 C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.23937(2) 0.22190(2) 0.25850(2) 0.02886(15) Uani 1 1 d . . . . .
C1 C 0.1147(3) 0.3307(3) 0.2092(3) 0.0380(11) Uani 1 1 d . U . . .
H1 H 0.108838 0.296983 0.177986 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0739(3) 0.3904(3) 0.2054(3) 0.0401(11) Uani 1 1 d . U . . .
H2 H 0.040163 0.397093 0.172369 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0816(3) 0.4411(3) 0.2498(3) 0.0355(11) Uani 1 1 d . U . . .
C4 C 0.0373(3) 0.5062(2) 0.2502(3) 0.0367(12) Uani 1 1 d . . . . .
C5 C 0.0816(3) 0.5718(3) 0.2511(3) 0.0379(12) Uani 1 1 d . . . . .
C6 C 0.0715(3) 0.6205(3) 0.2960(3) 0.0413(13) Uani 1 1 d . . . . .
H6 H 0.037094 0.612667 0.328355 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1122(3) 0.6811(3) 0.2933(3) 0.0436(14) Uani 1 1 d . . . . .
H7 H 0.104622 0.714281 0.324658 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1332(3) 0.5851(3) 0.2064(3) 0.0550(17) Uani 1 1 d . . . . .
H8 H 0.142987 0.551810 0.175437 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1707(4) 0.6476(3) 0.2069(4) 0.0576(18) Uani 1 1 d . . . . .
H9 H 0.205311 0.656723 0.174930 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1339(3) 0.4293(3) 0.2950(3) 0.0536(14) Uani 1 1 d . U . . .
H10 H 0.143493 0.463505 0.325197 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1718(4) 0.3675(3) 0.2959(3) 0.0559(14) Uani 1 1 d . U . . .
H11 H 0.206782 0.359884 0.327895 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2952(4) 0.1649(3) 0.3871(2) 0.0453(14) Uani 1 1 d . . . . .
H12 H 0.332561 0.198791 0.379919 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3001(3) 0.1265(3) 0.4394(2) 0.0442(14) Uani 1 1 d . . . . .
H13 H 0.339567 0.134099 0.467681 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2463(3) 0.0759(2) 0.4507(2) 0.0268(9) Uani 1 1 d . . . . .
C15 C 0.2490(3) 0.0349(3) 0.5084(2) 0.0268(10) Uani 1 1 d . . . . .
C16 C 0.2532(3) 0.0768(2) 0.5650(2) 0.0248(9) Uani 1 1 d . . . . .
C17 C 0.3116(3) 0.0704(3) 0.6064(2) 0.0371(12) Uani 1 1 d . . . . .
H17 H 0.349326 0.036548 0.600319 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3144(3) 0.1137(3) 0.6566(2) 0.0405(13) Uani 1 1 d . . . . .
H18 H 0.355259 0.109399 0.684017 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2007(3) 0.1279(3) 0.5766(2) 0.0343(11) Uani 1 1 d . . . . .
H19 H 0.160605 0.135149 0.548843 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2067(3) 0.1680(3) 0.6282(2) 0.0346(11) Uani 1 1 d . . . . .
H20 H 0.169513 0.202054 0.635564 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1892(3) 0.0684(3) 0.4079(2) 0.0374(12) Uani 1 1 d . . . . .
H21 H 0.150724 0.035336 0.413903 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1896(3) 0.1102(3) 0.3564(2) 0.0363(11) Uani 1 1 d . . . . .
H22 H 0.150696 0.104389 0.327304 0.044 Uiso 1 1 calc R U . . .
N1 N 0.1623(3) 0.3178(2) 0.2546(2) 0.0414(10) Uani 1 1 d . U . . .
N2 N 0.2412(2) 0.1577(2) 0.34527(18) 0.0304(9) Uani 1 1 d . . . . .
N3 N 0.1608(3) 0.6958(2) 0.2501(3) 0.0472(12) Uani 1 1 d . . . . .
N4 N 0.2625(2) 0.1613(2) 0.66850(18) 0.0294(8) Uani 1 1 d . . . . .
C23 C 0.4982(6) -0.0342(6) 0.3518(6) 0.057(2) Uani 0.5 1 d D U P A -1
C24 C 0.4973(6) 0.0222(6) 0.3025(6) 0.0518(19) Uani 0.5 1 d D U P A -1
C25 C 0.5102(7) 0.0948(6) 0.3264(6) 0.057(2) Uani 0.5 1 d D U P A -1
H25A H 0.559435 0.097068 0.346781 0.069 Uiso 0.5 1 calc R U P A -1
H25B H 0.471410 0.106091 0.357082 0.069 Uiso 0.5 1 calc R U P A -1
C26 C 0.5072(6) 0.1531(6) 0.2698(5) 0.056(2) Uani 0.5 1 d D U P A -1
H26 H 0.512896 0.201725 0.284665 0.067 Uiso 0.5 1 calc R U P A -1
C27 C 0.5689(8) 0.1311(8) 0.2294(7) 0.057(2) Uani 0.5 1 d D U P A -1
H27A H 0.574394 0.166061 0.196676 0.068 Uiso 0.5 1 calc R U P A -1
H27B H 0.615649 0.131602 0.253651 0.068 Uiso 0.5 1 calc R U P A -1
C28 C 0.5621(6) 0.0629(6) 0.2005(6) 0.056(2) Uani 0.5 1 d D U P A -1
H28 H 0.602916 0.054336 0.170215 0.067 Uiso 0.5 1 calc R U P A -1
C29 C 0.5643(8) 0.0084(7) 0.2557(6) 0.057(2) Uani 0.5 1 d D U P A -1
H29A H 0.560262 -0.039139 0.239176 0.069 Uiso 0.5 1 calc R U P A -1
H29B H 0.612570 0.012306 0.277473 0.069 Uiso 0.5 1 calc R U P A -1
C30 C 0.4867(6) 0.0478(9) 0.1741(8) 0.061(2) Uani 0.5 1 d D U P A -1
H30A H 0.483195 0.070330 0.133535 0.074 Uiso 0.5 1 calc R U P A -1
H30B H 0.482336 -0.002673 0.167663 0.074 Uiso 0.5 1 calc R U P A -1
C31 C 0.4244(6) 0.0705(6) 0.2109(5) 0.056(2) Uani 0.5 1 d D U P A -1
H31 H 0.376852 0.066922 0.187205 0.067 Uiso 0.5 1 calc R U P A -1
C32 C 0.4311(7) 0.1396(7) 0.2392(8) 0.072(5) Uani 0.5 1 d D . P A -1
H32A H 0.391267 0.144908 0.270226 0.087 Uiso 0.5 1 calc R U P A -1
H32B H 0.422776 0.175167 0.207293 0.087 Uiso 0.5 1 calc R U P A -1
C33 C 0.4216(7) 0.0224(8) 0.2683(7) 0.060(2) Uani 0.5 1 d D U P A -1
H33A H 0.381801 0.038651 0.296317 0.072 Uiso 0.5 1 calc R U P A -1
H33B H 0.409116 -0.025247 0.255404 0.072 Uiso 0.5 1 calc R U P A -1
O1 O 0.5003(5) -0.0127(6) 0.4072(5) 0.075(3) Uani 0.5 1 d D U P A -1
O2 O 0.4986(5) -0.0962(6) 0.3340(5) 0.076(3) Uani 0.5 1 d D U P A -1
C34 C 0.1507(19) 0.4759(18) 0.5493(16) 0.249(4) Uani 0.25 1 d D U P B -2
C35 C 0.2166(19) 0.4363(17) 0.5208(15) 0.248(4) Uani 0.25 1 d D U P B -2
C36 C 0.239(3) 0.464(2) 0.4588(17) 0.248(4) Uani 0.25 1 d D U P B -2
H36A H 0.252173 0.513217 0.462164 0.298 Uiso 0.25 1 calc R U P B -2
H36B H 0.196389 0.459417 0.430160 0.298 Uiso 0.25 1 calc R U P B -2
C37 C 0.311(3) 0.420(3) 0.4321(18) 0.248(4) Uani 0.25 1 d D U P B -2
H37 H 0.323283 0.433392 0.389129 0.298 Uiso 0.25 1 calc R U P B -2
C38 C 0.368(2) 0.440(3) 0.474(3) 0.248(4) Uani 0.25 1 d D U P B -2
H38A H 0.370106 0.491461 0.475133 0.298 Uiso 0.25 1 calc R U P B -2
H38B H 0.416410 0.423438 0.458697 0.298 Uiso 0.25 1 calc R U P B -2
C39 C 0.358(2) 0.415(3) 0.539(2) 0.248(4) Uani 0.25 1 d D U P B -2
H39 H 0.404342 0.424033 0.563314 0.298 Uiso 0.25 1 calc R U P B -2
C40 C 0.289(2) 0.451(2) 0.568(2) 0.248(4) Uani 0.25 1 d D U P B -2
H40A H 0.297501 0.501788 0.571590 0.298 Uiso 0.25 1 calc R U P B -2
H40B H 0.278323 0.432342 0.608859 0.298 Uiso 0.25 1 calc R U P B -2
C41 C 0.334(3) 0.339(3) 0.544(2) 0.248(4) Uani 0.25 1 d D U P B -2
H41A H 0.378597 0.309339 0.538780 0.298 Uiso 0.25 1 calc R U P B -2
H41B H 0.314648 0.331311 0.585958 0.298 Uiso 0.25 1 calc R U P B -2
C42 C 0.276(3) 0.3185(18) 0.499(2) 0.248(4) Uani 0.25 1 d D U P B -2
H42 H 0.268149 0.267342 0.499319 0.298 Uiso 0.25 1 calc R U P B -2
C43 C 0.287(3) 0.343(3) 0.4372(19) 0.248(4) Uani 0.25 1 d D U P B -2
H43A H 0.239236 0.337144 0.414436 0.298 Uiso 0.25 1 calc R U P B -2
H43B H 0.324856 0.314197 0.417078 0.298 Uiso 0.25 1 calc R U P B -2
C44 C 0.206(2) 0.3570(17) 0.523(2) 0.248(4) Uani 0.25 1 d D U P B -2
H44A H 0.162147 0.344293 0.496971 0.298 Uiso 0.25 1 calc R U P B -2
H44B H 0.195096 0.342270 0.565042 0.298 Uiso 0.25 1 calc R U P B -2
O3 O 0.167(3) 0.537(2) 0.571(3) 0.248(4) Uani 0.25 1 d D U P B -2
O4 O 0.086(2) 0.448(2) 0.550(3) 0.249(4) Uani 0.25 1 d D U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.314(4) . ?
Ag1 N2 2.268(4) . ?
Ag1 N3 2.399(5) 2_565 ?
Ag1 N4 2.291(4) 8_655 ?
C1 H1 0.9500 . ?
C1 C2 1.368(7) . ?
C1 N1 1.333(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(7) . ?
C3 C4 1.488(7) . ?
C3 C10 1.380(8) . ?
C4 C4 1.337(12) 3 ?
C4 C5 1.497(7) . ?
C5 C6 1.372(8) . ?
C5 C8 1.369(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(7) . ?
C7 H7 0.9500 . ?
C7 N3 1.316(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(8) . ?
C9 H9 0.9500 . ?
C9 N3 1.340(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(8) . ?
C11 H11 0.9500 . ?
C11 N1 1.330(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(7) . ?
C12 N2 1.338(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(7) . ?
C14 C15 1.491(6) . ?
C14 C21 1.393(7) . ?
C15 C15 1.349(10) 2 ?
C15 C16 1.482(6) . ?
C16 C17 1.389(7) . ?
C16 C19 1.388(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 N4 1.333(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(7) . ?
C20 H20 0.9500 . ?
C20 N4 1.339(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(7) . ?
C22 H22 0.9500 . ?
C22 N2 1.325(6) . ?
C23 C24 1.534(14) . ?
C23 O1 1.281(14) . ?
C23 O2 1.260(13) . ?
C24 C25 1.515(11) . ?
C24 C29 1.599(14) . ?
C24 C33 1.548(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.674(14) . ?
C26 H26 1.0000 . ?
C26 C27 1.476(14) . ?
C26 C32 1.541(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.469(14) . ?
C28 H28 1.0000 . ?
C28 C29 1.602(14) . ?
C28 C30 1.496(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.444(14) . ?
C31 H31 1.0000 . ?
C31 C32 1.478(14) . ?
C31 C33 1.562(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.537(18) . ?
C34 O3 1.297(16) . ?
C34 O4 1.276(15) . ?
C35 C36 1.51(2) . ?
C35 C40 1.67(2) . ?
C35 C44 1.548(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.645(19) . ?
C37 H37 1.0000 . ?
C37 C38 1.431(18) . ?
C37 C43 1.552(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.50(2) . ?
C39 H39 1.0000 . ?
C39 C40 1.570(13) . ?
C39 C41 1.531(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.495(12) . ?
C42 H42 1.0000 . ?
C42 C43 1.442(18) . ?
C42 C44 1.551(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
N1 Ag1 N3 84.84(18) . 2_565 ?
N2 Ag1 N1 118.55(17) . . ?
N2 Ag1 N3 114.61(16) . 2_565 ?
N2 Ag1 N4 116.06(15) . 8_655 ?
N4 Ag1 N1 111.71(15) 8_655 . ?
N4 Ag1 N3 106.49(17) 8_655 2_565 ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(5) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 123.3(5) . . ?
C10 C3 C2 116.9(5) . . ?
C10 C3 C4 119.8(5) . . ?
C3 C4 C5 115.8(5) . . ?
C4 C4 C3 122.2(3) 3 . ?
C4 C4 C5 122.0(3) 3 . ?
C6 C5 C4 121.4(5) . . ?
C8 C5 C4 120.4(5) . . ?
C8 C5 C6 118.2(5) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.7(5) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 117.8 . . ?
N3 C7 C6 124.4(5) . . ?
N3 C7 H7 117.8 . . ?
C5 C8 H8 120.5 . . ?
C5 C8 C9 119.1(6) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 118.3 . . ?
N3 C9 C8 123.4(6) . . ?
N3 C9 H9 118.3 . . ?
C3 C10 H10 120.4 . . ?
C11 C10 C3 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.2 . . ?
N1 C11 C10 123.7(5) . . ?
N1 C11 H11 118.2 . . ?
C13 C12 H12 117.9 . . ?
N2 C12 H12 117.9 . . ?
N2 C12 C13 124.2(5) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 120.0(4) . . ?
C21 C14 C13 117.4(4) . . ?
C21 C14 C15 122.5(4) . . ?
C15 C15 C14 122.2(3) 2 . ?
C15 C15 C16 123.1(3) 2 . ?
C16 C15 C14 114.7(4) . . ?
C17 C16 C15 122.3(4) . . ?
C19 C16 C15 120.5(4) . . ?
C19 C16 C17 117.1(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.4 . . ?
N4 C18 C17 123.3(5) . . ?
N4 C18 H18 118.4 . . ?
C16 C19 H19 120.0 . . ?
C20 C19 C16 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.5 . . ?
N4 C20 C19 123.0(5) . . ?
N4 C20 H20 118.5 . . ?
C14 C21 H21 120.6 . . ?
C22 C21 C14 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 118.1 . . ?
N2 C22 C21 123.8(5) . . ?
N2 C22 H22 118.1 . . ?
C1 N1 Ag1 124.0(3) . . ?
C11 N1 Ag1 118.5(4) . . ?
C11 N1 C1 117.0(5) . . ?
C12 N2 Ag1 121.7(3) . . ?
C22 N2 Ag1 121.5(3) . . ?
C22 N2 C12 116.8(4) . . ?
C7 N3 Ag1 125.6(4) . 2_565 ?
C7 N3 C9 116.2(5) . . ?
C9 N3 Ag1 114.7(4) . 2_565 ?
C18 N4 Ag1 122.0(3) . 8_656 ?
C18 N4 C20 117.3(4) . . ?
C20 N4 Ag1 120.4(3) . 8_656 ?
O1 C23 C24 115.7(11) . . ?
O2 C23 C24 117.4(12) . . ?
O2 C23 O1 126.8(12) . . ?
C23 C24 C29 108.8(9) . . ?
C23 C24 C33 110.5(9) . . ?
C25 C24 C23 114.5(10) . . ?
C25 C24 C29 105.2(10) . . ?
C25 C24 C33 107.3(10) . . ?
C33 C24 C29 110.4(11) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.4(9) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26 112.9 . . ?
C27 C26 C25 103.0(10) . . ?
C27 C26 H26 112.9 . . ?
C27 C26 C32 110.7(10) . . ?
C32 C26 C25 103.6(10) . . ?
C32 C26 H26 112.9 . . ?
C26 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 C26 117.0(11) . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28 111.9 . . ?
C27 C28 C29 105.3(11) . . ?
C27 C28 C30 114.6(11) . . ?
C29 C28 H28 111.9 . . ?
C30 C28 H28 111.9 . . ?
C30 C28 C29 100.7(12) . . ?
C24 C29 C28 110.7(10) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C28 C30 H30A 108.5 . . ?
C28 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C28 115.0(12) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31 110.4 . . ?
C30 C31 C32 116.4(12) . . ?
C30 C31 C33 107.1(12) . . ?
C32 C31 H31 110.4 . . ?
C32 C31 C33 101.8(11) . . ?
C33 C31 H31 110.4 . . ?
C26 C32 H32A 108.8 . . ?
C26 C32 H32B 108.8 . . ?
C31 C32 C26 113.9(10) . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C24 C33 C31 111.1(10) . . ?
C24 C33 H33A 109.4 . . ?
C24 C33 H33B 109.4 . . ?
C31 C33 H33A 109.4 . . ?
C31 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O3 C34 C35 115.5(17) . . ?
O4 C34 C35 119.1(18) . . ?
O4 C34 O3 125(3) . . ?
C34 C35 C40 104.9(14) . . ?
C34 C35 C44 112.7(14) . . ?
C36 C35 C34 113.2(15) . . ?
C36 C35 C40 106.6(14) . . ?
C36 C35 C44 113.7(16) . . ?
C44 C35 C40 104.8(15) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C37 110(2) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37 112.1 . . ?
C38 C37 C36 100.9(16) . . ?
C38 C37 H37 112.1 . . ?
C38 C37 C43 115(2) . . ?
C43 C37 C36 104(2) . . ?
C43 C37 H37 112.1 . . ?
C37 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
C37 C38 C39 115.8(18) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C38 C39 H39 110.9 . . ?
C38 C39 C40 109(4) . . ?
C38 C39 C41 115(2) . . ?
C40 C39 H39 110.9 . . ?
C41 C39 H39 110.9 . . ?
C41 C39 C40 99.9(17) . . ?
C35 C40 H40A 110.4 . . ?
C35 C40 H40B 110.4 . . ?
C39 C40 C35 107(2) . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C39 C41 H41A 108.8 . . ?
C39 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C39 113.6(16) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42 110.9 . . ?
C41 C42 C44 102.5(16) . . ?
C43 C42 C41 116(2) . . ?
C43 C42 H42 110.9 . . ?
C43 C42 C44 105.1(17) . . ?
C44 C42 H42 110.9 . . ?
C37 C43 H43A 108.5 . . ?
C37 C43 H43B 108.5 . . ?
C42 C43 C37 114.9(16) . . ?
C42 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C35 C44 C42 111.4(18) . . ?
C35 C44 H44A 109.4 . . ?
C35 C44 H44B 109.4 . . ?
C42 C44 H44A 109.4 . . ?
C42 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?

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
C1 C2 C3 C4 -177.7(6) . . . . ?
C1 C2 C3 C10 2.7(9) . . . . ?
C2 C1 N1 Ag1 -174.7(4) . . . . ?
C2 C1 N1 C11 -3.1(9) . . . . ?
C2 C3 C4 C4 55.7(11) . . . 3 ?
C2 C3 C4 C5 -124.2(6) . . . . ?
C2 C3 C10 C11 -3.6(10) . . . . ?
C3 C4 C5 C6 -123.9(6) . . . . ?
C3 C4 C5 C8 56.8(8) . . . . ?
C3 C10 C11 N1 1.3(12) . . . . ?
C4 C3 C10 C11 176.8(6) . . . . ?
C4 C4 C5 C6 56.1(10) 3 . . . ?
C4 C4 C5 C8 -123.2(8) 3 . . . ?
C4 C5 C6 C7 -177.8(5) . . . . ?
C4 C5 C8 C9 177.0(6) . . . . ?
C5 C6 C7 N3 0.0(9) . . . . ?
C5 C8 C9 N3 1.8(11) . . . . ?
C6 C5 C8 C9 -2.3(10) . . . . ?
C6 C7 N3 Ag1 -158.3(5) . . . 2_565 ?
C6 C7 N3 C9 -0.7(9) . . . . ?
C8 C5 C6 C7 1.5(9) . . . . ?
C8 C9 N3 Ag1 159.8(6) . . . 2_565 ?
C8 C9 N3 C7 -0.3(10) . . . . ?
C10 C3 C4 C4 -124.7(8) . . . 3 ?
C10 C3 C4 C5 55.4(8) . . . . ?
C10 C11 N1 Ag1 174.2(6) . . . . ?
C10 C11 N1 C1 2.1(11) . . . . ?
C12 C13 C14 C15 -178.0(5) . . . . ?
C12 C13 C14 C21 -1.2(9) . . . . ?
C13 C12 N2 Ag1 -178.4(5) . . . . ?
C13 C12 N2 C22 0.2(9) . . . . ?
C13 C14 C15 C15 -124.5(7) . . . 2 ?
C13 C14 C15 C16 52.4(6) . . . . ?
C13 C14 C21 C22 1.2(8) . . . . ?
C14 C15 C16 C17 -121.4(5) . . . . ?
C14 C15 C16 C19 54.1(6) . . . . ?
C14 C21 C22 N2 -0.5(9) . . . . ?
C15 C14 C21 C22 178.0(5) . . . . ?
C15 C15 C16 C17 55.5(8) 2 . . . ?
C15 C15 C16 C19 -129.0(6) 2 . . . ?
C15 C16 C17 C18 176.4(5) . . . . ?
C15 C16 C19 C20 -177.7(5) . . . . ?
C16 C17 C18 N4 1.4(9) . . . . ?
C16 C19 C20 N4 1.3(8) . . . . ?
C17 C16 C19 C20 -2.0(7) . . . . ?
C17 C18 N4 Ag1 171.6(4) . . . 8_656 ?
C17 C18 N4 C20 -2.1(8) . . . . ?
C19 C16 C17 C18 0.7(8) . . . . ?
C19 C20 N4 Ag1 -173.0(4) . . . 8_656 ?
C19 C20 N4 C18 0.8(8) . . . . ?
C21 C14 C15 C15 58.8(8) . . . 2 ?
C21 C14 C15 C16 -124.2(5) . . . . ?
C21 C22 N2 Ag1 178.3(4) . . . . ?
C21 C22 N2 C12 -0.2(8) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?
N2 C12 C13 C14 0.5(10) . . . . ?
C23 C24 C25 C26 -179.3(9) . . . . ?
C23 C24 C29 C28 175.9(10) . . . . ?
C23 C24 C33 C31 -170.2(11) . . . . ?
C24 C25 C26 C27 -60.9(11) . . . . ?
C24 C25 C26 C32 54.5(12) . . . . ?
C25 C24 C29 C28 -61.0(13) . . . . ?
C25 C24 C33 C31 64.3(15) . . . . ?
C25 C26 C27 C28 63.6(14) . . . . ?
C25 C26 C32 C31 -63.7(15) . . . . ?
C26 C27 C28 C29 -65.1(14) . . . . ?
C26 C27 C28 C30 44.6(18) . . . . ?
C27 C26 C32 C31 46.0(16) . . . . ?
C27 C28 C29 C24 59.6(13) . . . . ?
C27 C28 C30 C31 -41(2) . . . . ?
C28 C30 C31 C32 43(2) . . . . ?
C28 C30 C31 C33 -70.5(17) . . . . ?
C29 C24 C25 C26 61.3(11) . . . . ?
C29 C24 C33 C31 -49.8(15) . . . . ?
C29 C28 C30 C31 71.7(16) . . . . ?
C30 C28 C29 C24 -59.8(13) . . . . ?
C30 C31 C32 C26 -45.8(18) . . . . ?
C30 C31 C33 C24 54.8(15) . . . . ?
C32 C26 C27 C28 -46.5(15) . . . . ?
C32 C31 C33 C24 -67.9(14) . . . . ?
C33 C24 C25 C26 -56.3(12) . . . . ?
C33 C24 C29 C28 54.4(13) . . . . ?
C33 C31 C32 C26 70.2(14) . . . . ?
O1 C23 C24 C25 8.3(15) . . . . ?
O1 C23 C24 C29 125.7(12) . . . . ?
O1 C23 C24 C33 -112.9(13) . . . . ?
O2 C23 C24 C25 -170.0(10) . . . . ?
O2 C23 C24 C29 -52.7(14) . . . . ?
O2 C23 C24 C33 68.7(15) . . . . ?
C34 C35 C36 C37 179(2) . . . . ?
C34 C35 C40 C39 -177(2) . . . . ?
C34 C35 C44 C42 -174.9(16) . . . . ?
C35 C36 C37 C38 -67(2) . . . . ?
C35 C36 C37 C43 52(3) . . . . ?
C36 C35 C40 C39 -57(2) . . . . ?
C36 C35 C44 C42 55(2) . . . . ?
C36 C37 C38 C39 68(4) . . . . ?
C36 C37 C43 C42 -65(3) . . . . ?
C37 C38 C39 C40 -68(3) . . . . ?
C37 C38 C39 C41 43(5) . . . . ?
C38 C37 C43 C42 44(4) . . . . ?
C38 C39 C40 C35 55(2) . . . . ?
C38 C39 C41 C42 -41(4) . . . . ?
C39 C41 C42 C43 43(4) . . . . ?
C39 C41 C42 C44 -71(2) . . . . ?
C40 C35 C36 C37 64(2) . . . . ?
C40 C35 C44 C42 -61(2) . . . . ?
C40 C39 C41 C42 75(3) . . . . ?
C41 C39 C40 C35 -66(2) . . . . ?
C41 C42 C43 C37 -44(4) . . . . ?
C41 C42 C44 C35 63(2) . . . . ?
C43 C37 C38 C39 -44(4) . . . . ?
C43 C42 C44 C35 -59.0(18) . . . . ?
C44 C35 C36 C37 -51(3) . . . . ?
C44 C35 C40 C39 64(2) . . . . ?
C44 C42 C43 C37 69(3) . . . . ?
O3 C34 C35 C36 -75(3) . . . . ?
O3 C34 C35 C40 41(3) . . . . ?
O3 C34 C35 C44 154(3) . . . . ?
O4 C34 C35 C36 105(3) . . . . ?
O4 C34 C35 C40 -139(3) . . . . ?
O4 C34 C35 C44 -26(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.252 0.250 437.0 18.4 '18 H2O,0.5 (C11H15O2)'
2 0.000 0.748 0.750 437.0 18.6 '18 H2O,0.5 (C11H15O2)'
3 0.250 0.000 0.252 18.0 0.0 ?
4 0.250 0.000 0.752 18.0 0.0 ?
5 0.500 0.252 0.750 437.0 19.0 '18 H2O,0.5 (C11H15O2)'
6 0.500 0.748 0.250 437.0 18.0 '18 H2O,0.5 (C11H15O2)'
7 0.750 0.000 0.248 18.0 0.0 ?
8 0.750 0.000 0.748 18.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
