# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_Ru24-CN-OBz4BF4
_audit_block_doi                 10.5517/ccdc.csd.cc25j1yq
_database_code_depnum_ccdc_archive 'CCDC 2011433'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ru24-CN-OBz4BF4     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted poorly at high angle. Multiple attempts were made
 to produce and collect better diffracting crystals without success.
;
_vrf_PLAT213_Ru24-CN-OBz4BF4     
;
PROBLEM: Atom O1 has ADP max/min Ratio 13.6 oblate 
RESPONSE: This is due to missing diffraction at high angle for the crystal.
;
_vrf_RINTA01_Ru24-CN-OBz4BF4     
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to missing diffraction at high angle for the crystal.
;
_vrf_PLAT088_Ru24-CN-OBz4BF4     
;
PROBLEM: Poor Data / Parameter Ratio 6.11
RESPONSE: This is due to missing diffraction at high angle for the crystal.
;
_vrf_PLAT342_Ru24-CN-OBz4BF4     
;
PROBLEM: Low Bond Precision on  C-C Bonds 0.0305 Ang. 
RESPONSE: This is due to missing diffraction at high angle for the crystal.
;
# end Validation Reply Form
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ru24-CN-OBz4BF4
_chemical_formula_moiety         'C32 H20 N4 O10 Ru2, B F4, 4(C3 H6 O)'
_chemical_formula_sum            'C44 H44 B F4 N4 O14 Ru2'
_chemical_formula_weight         1141.78
_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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.049(11)
_cell_length_b                   16.731(11)
_cell_length_c                   19.517(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.238(8)
_cell_angle_gamma                90
_cell_volume                     5563(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    110
_cell_measurement_theta_max      17.75
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0914 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.7858. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1835
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23018
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        18.064
_diffrn_reflns_theta_max         18.064
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_special_details          
'Multiple attempts were made to produce and collect better diffracting crystals without success. The resolution was cut to 1.15 Angstrom for integration.'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1992
_reflns_number_total             3847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     887
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      0.888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1562P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2520
_refine_special_details          
'Solvent mask was employed for refinement to treat the disorder solvents in the cavities.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Rotating group:
 O9(H9A,H9B), O12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C4(H4), C19(H19), C11(H11), C27(H27), C31(H31), C12(H12), C16(H16),
 C3(H3), C8(H8), C15(H15), C23(H23), C24(H24), C32(H32), C20(H20), C7(H7)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C35(H35A,H35B,
 H35C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru1 Ru 0.37173(9) 0.17643(9) 0.57290(9) 0.0207(8) Uani 1 1 d . U . . .
Ru2 Ru 0.38051(10) 0.31123(9) 0.57728(9) 0.0219(8) Uani 1 1 d . U . . .
O4 O 0.4750(7) 0.1725(7) 0.5260(6) 0.019(3) Uani 1 1 d . U . . .
O6 O 0.3271(7) 0.3165(7) 0.4847(6) 0.019(3) Uani 1 1 d . U . . .
O7 O 0.2766(7) 0.3156(7) 0.6215(6) 0.018(3) Uani 1 1 d . U . . .
O8 O 0.2675(7) 0.1810(7) 0.6182(6) 0.019(3) Uani 1 1 d . U . . .
O3 O 0.4847(7) 0.3051(7) 0.5336(6) 0.021(3) Uani 1 1 d . U . . .
O2 O 0.4340(7) 0.3033(7) 0.6712(6) 0.022(3) Uani 1 1 d . U . . .
O1 O 0.4255(7) 0.1699(7) 0.6671(6) 0.018(3) Uani 1 1 d . U . . .
O9 O 0.3660(7) 0.0416(7) 0.5723(6) 0.023(4) Uani 1 1 d . U . . .
H9A H 0.317208 0.020736 0.582311 0.035 Uiso 1 1 d GR . . . .
H9B H 0.396799 0.018976 0.607079 0.035 Uiso 1 1 d GR . . . .
O5 O 0.3160(7) 0.1839(7) 0.4806(6) 0.023(3) Uani 1 1 d . U . . .
O12 O 0.3896(7) 0.4448(7) 0.5796(7) 0.026(4) Uani 1 1 d . U . . .
H12A H 0.355385 0.466912 0.607810 0.039 Uiso 1 1 d GR . . . .
H12B H 0.374705 0.466253 0.539117 0.039 Uiso 1 1 d GR . . . .
F1 F -0.1076(8) 0.0934(9) 0.7115(8) 0.078(4) Uani 1 1 d . U . . .
O11 O 0.4775(10) -0.0135(8) 0.6677(8) 0.047(5) Uani 1 1 d . U . . .
O13 O 0.2747(9) 0.5188(8) 0.6490(8) 0.051(4) Uani 1 1 d . U . . .
O10 O 0.2190(8) -0.0201(8) 0.5807(8) 0.051(4) Uani 1 1 d . U . . .
F2 F -0.0117(9) 0.0075(8) 0.7057(7) 0.088(5) Uani 1 1 d . U . . .
F4 F -0.0605(10) 0.0661(9) 0.6079(8) 0.105(5) Uani 1 1 d . U . . .
O14 O 0.3923(10) 0.5189(8) 0.4592(8) 0.058(5) Uani 1 1 d . U . . .
F3 F -0.1270(10) -0.0249(9) 0.6664(8) 0.110(6) Uani 1 1 d . U . . .
N3 N 0.1255(10) 0.2901(10) 0.1373(9) 0.043(5) Uani 1 1 d . U . . .
C29 C 0.0433(12) 0.2617(13) 0.7572(11) 0.037(4) Uani 1 1 d . U . . .
C10 C 0.5814(11) 0.2361(12) 0.4724(10) 0.021(3) Uani 1 1 d . U . . .
C9 C 0.5105(12) 0.2380(13) 0.5147(10) 0.018(3) Uani 1 1 d . U . . .
C13 C 0.7053(12) 0.2394(13) 0.3857(11) 0.031(4) Uani 1 1 d . U . . .
C18 C 0.2657(12) 0.2622(12) 0.3856(10) 0.031(4) Uani 1 1 d . U . . .
C28 C 0.0781(12) 0.3337(12) 0.7345(11) 0.034(4) Uani 1 1 d . U . . .
H28 H 0.059171 0.384471 0.748094 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2398(12) 0.2495(13) 0.6341(10) 0.021(3) Uani 1 1 d . U . . .
N4 N -0.0636(11) 0.2750(11) 0.8451(10) 0.049(5) Uani 1 1 d . U . . .
C4 C 0.5341(11) 0.1508(13) 0.8595(11) 0.034(4) Uani 1 1 d . U . . .
H4 H 0.545637 0.100244 0.879599 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2612(11) 0.3362(12) 0.3520(11) 0.032(4) Uani 1 1 d . U . . .
H19 H 0.282167 0.382734 0.373739 0.039 Uiso 1 1 calc R . . . .
N2 N 0.8070(11) 0.2460(11) 0.2977(10) 0.046(5) Uani 1 1 d . U . . .
C5 C 0.5522(12) 0.2220(13) 0.8938(11) 0.037(4) Uani 1 1 d . U . . .
C11 C 0.6239(12) 0.3041(12) 0.4599(10) 0.027(4) Uani 1 1 d . U . . .
H11 H 0.608966 0.351792 0.482447 0.033 Uiso 1 1 calc R . . . .
C1 C 0.4454(11) 0.2348(13) 0.6966(11) 0.021(3) Uani 1 1 d . U . . .
C27 C 0.1407(12) 0.3269(12) 0.6919(11) 0.033(4) Uani 1 1 d . U . . .
H27 H 0.165752 0.373621 0.675830 0.039 Uiso 1 1 calc R . . . .
C31 C 0.0661(12) 0.1892(12) 0.7314(11) 0.035(4) Uani 1 1 d . U . . .
H31 H 0.036736 0.142835 0.742035 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6848(12) 0.3086(12) 0.4185(10) 0.032(4) Uani 1 1 d . U . . .
H12 H 0.712307 0.357212 0.412171 0.038 Uiso 1 1 calc R . . . .
C17 C 0.3054(11) 0.2531(13) 0.4529(10) 0.024(3) Uani 1 1 d . U . . .
C16 C 0.6041(12) 0.1677(12) 0.4403(10) 0.026(4) Uani 1 1 d . U . . .
H16 H 0.577062 0.118843 0.447042 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4843(11) 0.2290(12) 0.7680(10) 0.024(4) Uani 1 1 d . U . . .
N1 N 0.6270(11) 0.2132(11) 1.0107(10) 0.050(5) Uani 1 1 d . U . . .
C26 C 0.1670(12) 0.2516(13) 0.6726(10) 0.029(4) Uani 1 1 d . U . . .
C14 C 0.7647(13) 0.2419(13) 0.3363(12) 0.032(5) Uani 1 1 d . U . . .
C21 C 0.1986(12) 0.2724(12) 0.2557(11) 0.034(4) Uani 1 1 d . U . . .
C3 C 0.4988(11) 0.1572(12) 0.7949(11) 0.031(4) Uani 1 1 d . U . . .
H3 H 0.484852 0.110404 0.769756 0.037 Uiso 1 1 calc R . . . .
C30 C -0.0174(14) 0.2686(13) 0.8034(13) 0.042(5) Uani 1 1 d . U . . .
C36 C 0.5466(17) -0.0146(13) 0.6574(15) 0.050(6) Uani 1 1 d . U . . .
C8 C 0.5028(11) 0.2976(12) 0.8021(11) 0.030(4) Uani 1 1 d . U . . .
H8 H 0.492046 0.347577 0.780488 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1389(13) 0.0675(13) 0.5135(12) 0.063(7) Uani 1 1 d . U . . .
H34A H 0.186028 0.101096 0.515737 0.095 Uiso 1 1 calc GR . . . .
H34B H 0.095194 0.096536 0.533175 0.095 Uiso 1 1 calc GR . . . .
H34C H 0.125459 0.054188 0.465594 0.095 Uiso 1 1 calc GR . . . .
C15 C 0.6668(12) 0.1709(12) 0.3980(11) 0.031(4) Uani 1 1 d . U . . .
H15 H 0.683462 0.123120 0.376747 0.038 Uiso 1 1 calc R . . . .
C37 C 0.6058(13) -0.0281(12) 0.7164(13) 0.065(7) Uani 1 1 d . U . . .
H37A H 0.583598 -0.009734 0.759254 0.097 Uiso 1 1 calc GR . . . .
H37B H 0.653839 0.001895 0.708124 0.097 Uiso 1 1 calc GR . . . .
H37C H 0.618050 -0.085210 0.720019 0.097 Uiso 1 1 calc GR . . . .
C38 C 0.5766(13) -0.0040(12) 0.5897(12) 0.051(6) Uani 1 1 d . U . . .
H38A H 0.535258 0.018281 0.558998 0.076 Uiso 1 1 calc GR . . . .
H38B H 0.593386 -0.055770 0.571909 0.076 Uiso 1 1 calc GR . . . .
H38C H 0.621415 0.032698 0.592188 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.0913(12) -0.0655(13) 0.5579(12) 0.058(7) Uani 1 1 d . U . . .
H35A H 0.111033 -0.112658 0.582938 0.086 Uiso 1 1 calc GR . . . .
H35B H 0.072676 -0.081316 0.511767 0.086 Uiso 1 1 calc GR . . . .
H35C H 0.047878 -0.041875 0.582419 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.2021(12) 0.1987(12) 0.2874(10) 0.034(4) Uani 1 1 d . U . . .
H23 H 0.181537 0.152586 0.264604 0.040 Uiso 1 1 calc R . . . .
C22 C 0.1577(13) 0.2829(12) 0.1888(12) 0.038(5) Uani 1 1 d . U . . .
C24 C 0.2366(11) 0.1927(12) 0.3537(11) 0.034(4) Uani 1 1 d . U . . .
H24 H 0.240180 0.142590 0.376516 0.040 Uiso 1 1 calc R . . . .
C32 C 0.1303(12) 0.1811(12) 0.6903(11) 0.034(4) Uani 1 1 d . U . . .
H32 H 0.147985 0.130464 0.675346 0.041 Uiso 1 1 calc R . . . .
B1 B -0.081(3) 0.043(3) 0.669(2) 0.083(6) Uani 1 1 d . U . . .
C20 C 0.2273(11) 0.3408(13) 0.2895(11) 0.036(4) Uani 1 1 d . U . . .
H20 H 0.222581 0.391340 0.267431 0.043 Uiso 1 1 calc R . . . .
C41 C 0.2014(13) 0.5448(12) 0.7463(11) 0.052(6) Uani 1 1 d . U . . .
H41A H 0.221401 0.585264 0.778905 0.079 Uiso 1 1 calc GR . . . .
H41B H 0.174880 0.502472 0.771200 0.079 Uiso 1 1 calc GR . . . .
H41C H 0.164186 0.569744 0.713295 0.079 Uiso 1 1 calc GR . . . .
C42 C 0.4154(16) 0.5056(13) 0.4021(13) 0.049(5) Uani 1 1 d . U . . .
C43 C 0.4021(14) 0.5658(12) 0.3458(11) 0.060(7) Uani 1 1 d . U . . .
H43A H 0.351584 0.592490 0.351293 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.401763 0.538656 0.301281 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.444347 0.605574 0.348023 0.090 Uiso 1 1 calc GR . . . .
C7 C 0.5366(11) 0.2964(13) 0.8670(11) 0.036(4) Uani 1 1 d . U . . .
H7 H 0.548439 0.343962 0.891867 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5943(13) 0.2148(14) 0.9612(13) 0.044(5) Uani 1 1 d . U . . .
C33 C 0.1541(15) -0.0072(15) 0.5530(12) 0.052(6) Uani 1 1 d . U . . .
C39 C 0.2685(15) 0.5098(14) 0.7090(14) 0.049(5) Uani 1 1 d . U . . .
C44 C 0.4590(14) 0.4340(11) 0.3822(11) 0.054(6) Uani 1 1 d . U . . .
H44A H 0.466650 0.398759 0.422026 0.081 Uiso 1 1 calc GR . . . .
H44B H 0.510130 0.449819 0.365480 0.081 Uiso 1 1 calc GR . . . .
H44C H 0.429112 0.405606 0.345808 0.081 Uiso 1 1 calc GR . . . .
C40 C 0.3266(12) 0.4608(12) 0.7507(11) 0.049(6) Uani 1 1 d . U . . .
H40A H 0.354224 0.424555 0.720410 0.074 Uiso 1 1 calc GR . . . .
H40B H 0.298944 0.429558 0.784683 0.074 Uiso 1 1 calc GR . . . .
H40C H 0.364609 0.496330 0.774203 0.074 Uiso 1 1 calc GR . . . .


_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
Ru1 Ru2 2.262(3) . ?
Ru1 O4 2.017(13) . ?
Ru1 O8 2.016(13) . ?
Ru1 O1 2.025(12) . ?
Ru1 O9 2.257(12) . ?
Ru1 O5 2.007(12) . ?
Ru2 O6 1.993(12) . ?
Ru2 O7 2.003(13) . ?
Ru2 O3 2.003(13) . ?
Ru2 O2 2.021(12) . ?
Ru2 O12 2.240(11) . ?
O4 C9 1.27(2) . ?
O6 C17 1.28(2) . ?
O7 C25 1.30(2) . ?
O8 C25 1.28(2) . ?
O3 C9 1.27(2) . ?
O2 C1 1.26(2) . ?
O1 C1 1.27(2) . ?
O5 C17 1.29(2) . ?
F1 B1 1.28(4) . ?
O11 C36 1.20(3) . ?
O13 C39 1.19(3) . ?
O10 C33 1.23(2) . ?
F2 B1 1.47(4) . ?
F4 B1 1.32(4) . ?
O14 C42 1.22(3) . ?
F3 B1 1.38(4) . ?
N3 C22 1.13(2) . ?
C29 C28 1.42(3) . ?
C29 C31 1.37(3) . ?
C29 C30 1.40(3) . ?
C10 C9 1.49(3) . ?
C10 C11 1.38(2) . ?
C10 C16 1.37(2) . ?
C13 C12 1.37(3) . ?
C13 C14 1.42(3) . ?
C13 C15 1.35(2) . ?
C18 C19 1.40(2) . ?
C18 C17 1.46(3) . ?
C18 C24 1.40(2) . ?
C28 C27 1.38(3) . ?
C25 C26 1.48(3) . ?
N4 C30 1.16(3) . ?
C4 C5 1.40(3) . ?
C4 C3 1.38(2) . ?
C19 C20 1.33(2) . ?
N2 C14 1.06(2) . ?
C5 C7 1.37(3) . ?
C5 C6 1.48(3) . ?
C11 C12 1.34(3) . ?
C1 C2 1.52(3) . ?
C27 C26 1.39(2) . ?
C31 C32 1.39(3) . ?
C16 C15 1.38(3) . ?
C2 C3 1.33(2) . ?
C2 C8 1.36(2) . ?
N1 C6 1.10(2) . ?
C26 C32 1.38(2) . ?
C21 C23 1.38(3) . ?
C21 C22 1.47(3) . ?
C21 C20 1.40(3) . ?
C36 C37 1.52(3) . ?
C36 C38 1.45(3) . ?
C8 C7 1.37(3) . ?
C34 C33 1.49(3) . ?
C35 C33 1.45(3) . ?
C23 C24 1.41(3) . ?
C41 C39 1.50(3) . ?
C42 C43 1.50(3) . ?
C42 C44 1.47(3) . ?
C39 C40 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ru1 Ru2 89.5(3) . . ?
O4 Ru1 O1 92.2(5) . . ?
O4 Ru1 O9 90.2(4) . . ?
O8 Ru1 Ru2 90.2(3) . . ?
O8 Ru1 O4 179.0(5) . . ?
O8 Ru1 O1 88.8(5) . . ?
O8 Ru1 O9 90.1(5) . . ?
O1 Ru1 Ru2 89.6(3) . . ?
O1 Ru1 O9 88.2(4) . . ?
O9 Ru1 Ru2 177.7(3) . . ?
O5 Ru1 Ru2 90.0(3) . . ?
O5 Ru1 O4 89.2(5) . . ?
O5 Ru1 O8 89.8(5) . . ?
O5 Ru1 O1 178.5(5) . . ?
O5 Ru1 O9 92.2(4) . . ?
O6 Ru2 Ru1 89.0(3) . . ?
O6 Ru2 O7 90.5(5) . . ?
O6 Ru2 O3 89.9(5) . . ?
O6 Ru2 O2 178.7(5) . . ?
O6 Ru2 O12 90.2(5) . . ?
O7 Ru2 Ru1 89.7(3) . . ?
O7 Ru2 O3 179.1(5) . . ?
O7 Ru2 O2 89.2(5) . . ?
O7 Ru2 O12 91.0(5) . . ?
O3 Ru2 Ru1 89.5(3) . . ?
O3 Ru2 O2 90.3(5) . . ?
O3 Ru2 O12 89.8(5) . . ?
O2 Ru2 Ru1 89.7(3) . . ?
O2 Ru2 O12 91.1(5) . . ?
O12 Ru2 Ru1 179.0(4) . . ?
C9 O4 Ru1 118.6(13) . . ?
C17 O6 Ru2 121.1(12) . . ?
C25 O7 Ru2 119.5(13) . . ?
C25 O8 Ru1 118.7(13) . . ?
C9 O3 Ru2 119.5(13) . . ?
C1 O2 Ru2 118.2(13) . . ?
C1 O1 Ru1 117.9(12) . . ?
C17 O5 Ru1 119.1(12) . . ?
C31 C29 C28 120(2) . . ?
C31 C29 C30 122(2) . . ?
C30 C29 C28 117(2) . . ?
C11 C10 C9 122(2) . . ?
C16 C10 C9 121(2) . . ?
C16 C10 C11 117(2) . . ?
O4 C9 C10 118.6(19) . . ?
O3 C9 O4 123(2) . . ?
O3 C9 C10 118.5(19) . . ?
C12 C13 C14 119(2) . . ?
C15 C13 C12 120(2) . . ?
C15 C13 C14 121(2) . . ?
C19 C18 C17 121.8(19) . . ?
C24 C18 C19 120.9(19) . . ?
C24 C18 C17 117.1(19) . . ?
C27 C28 C29 117(2) . . ?
O7 C25 C26 120(2) . . ?
O8 C25 O7 122.0(19) . . ?
O8 C25 C26 118(2) . . ?
C3 C4 C5 117(2) . . ?
C20 C19 C18 120(2) . . ?
C4 C5 C6 117(2) . . ?
C7 C5 C4 124(2) . . ?
C7 C5 C6 120(2) . . ?
C12 C11 C10 125(2) . . ?
O2 C1 O1 124.5(19) . . ?
O2 C1 C2 118.2(18) . . ?
O1 C1 C2 117.3(18) . . ?
C28 C27 C26 120(2) . . ?
C29 C31 C32 122(2) . . ?
C11 C12 C13 117(2) . . ?
O6 C17 O5 120.7(18) . . ?
O6 C17 C18 117.7(19) . . ?
O5 C17 C18 121.5(19) . . ?
C10 C16 C15 119(2) . . ?
C3 C2 C1 119.2(19) . . ?
C3 C2 C8 122(2) . . ?
C8 C2 C1 118.5(19) . . ?
C27 C26 C25 116(2) . . ?
C32 C26 C25 120(2) . . ?
C32 C26 C27 123(2) . . ?
N2 C14 C13 177(3) . . ?
C23 C21 C22 121.0(19) . . ?
C23 C21 C20 120.8(19) . . ?
C20 C21 C22 117.8(19) . . ?
C2 C3 C4 120(2) . . ?
N4 C30 C29 175(3) . . ?
O11 C36 C37 120(3) . . ?
O11 C36 C38 122(3) . . ?
C38 C36 C37 118(3) . . ?
C2 C8 C7 121(2) . . ?
C13 C15 C16 122(2) . . ?
C21 C23 C24 119.0(19) . . ?
N3 C22 C21 179(3) . . ?
C18 C24 C23 119(2) . . ?
C26 C32 C31 116(2) . . ?
F1 B1 F2 105(3) . . ?
F1 B1 F4 120(4) . . ?
F1 B1 F3 110(4) . . ?
F4 B1 F2 109(3) . . ?
F4 B1 F3 112(3) . . ?
F3 B1 F2 98(3) . . ?
C19 C20 C21 121(2) . . ?
O14 C42 C43 120(2) . . ?
O14 C42 C44 125(2) . . ?
C44 C42 C43 115(2) . . ?
C5 C7 C8 116(2) . . ?
N1 C6 C5 176(3) . . ?
O10 C33 C34 121(2) . . ?
O10 C33 C35 120(2) . . ?
C35 C33 C34 119(2) . . ?
O13 C39 C41 122(2) . . ?
O13 C39 C40 121(2) . . ?
C41 C39 C40 117(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 540.0 292.0 ?
2 0.500 0.000 0.000 540.0 292.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag_2a
_audit_block_doi                 10.5517/ccdc.csd.cc25j1wn
_database_code_depnum_ccdc_archive 'CCDC 2011431'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ag_2a               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted weakly at high angle. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT084_Ag_2a               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................0.49 Report
RESPONSE: Crystals diffracted weakly at high angle. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT342_Ag_2a               
;
PROBLEM: Low Bond Precision on C-C Bonds ...............0.0256 Ang.
RESPONSE: Crystals diffracted weakly at high angle. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
# end Validation Reply Form
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Ag_2a
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C64 H32 Ag2 N8 O20 Ru4)'
_chemical_formula_sum            'C32 H16 Ag N4 O10 Ru2'
_chemical_formula_weight         926.50
_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'
Ru Ru -1.2594 0.8363 '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           10
_space_group_name_H-M_alt        'P 2/m'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   12.455(5)
_cell_length_b                   19.023(8)
_cell_length_c                   16.766(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.049(5)
_cell_angle_gamma                90
_cell_volume                     3942(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7667.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13095
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        19.793
_diffrn_reflns_theta_max         19.793
_diffrn_reflns_theta_min         1.224
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2049
_reflns_number_total             3645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.450
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.1409
_refine_ls_restrained_S_all      1.759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4060
_refine_ls_wR_factor_ref         0.4866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-C12
 1.13 with sigma of 0.02
 C11-C10
 1.39 with sigma of 0.02
 C9-C10
 1.39 with sigma of 0.02
 C9-C8
 1.39 with sigma of 0.02
 C3-C2
 1.39 with sigma of 0.02
 C4-C3
 1.39 with sigma of 0.02
 C5-C4
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C4(H4), C15(H15), C18(H18), C17(H17), C16(H16), C10(H10)
5.b Fitted hexagon refined as free rotating group:
 C14(C15,C18,C19,C17,C16)
;
_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
Ru1 Ru 1.5000 0.44060(8) 0.5000 0.0860(10) Uani 1 2 d S TU P . .
Ru2 Ru 1.4182(2) 1.0000 -0.5380(2) 0.1570(17) Uani 1 2 d S TU P . .
Ag1 Ag 1.2537(3) 0.5000 -0.18645(17) 0.1634(15) Uani 1 2 d S TU P . .
O3 O 1.5000 0.3248(5) 0.5000 0.055(3) Uani 1 2 d S TU P . .
O1 O 1.3461(7) 0.4424(4) 0.5275(5) 0.061(3) Uani 1 1 d . U . . .
O2 O 1.4519(8) 0.4419(4) 0.3851(7) 0.073(3) Uani 1 1 d . U . . .
O6 O 1.2496(16) 1.0000 -0.6179(15) 0.159(9) Uani 1 2 d S TU P . .
C1 C 1.3027(18) 0.5000 0.5394(12) 0.068(4) Uani 1 2 d S TU P . .
C2 C 1.2008(16) 0.5000 0.5627(13) 0.073(4) Uani 1 2 d DS TU P . .
C8 C 1.419(2) 0.5000 0.2587(15) 0.100(5) Uani 1 2 d DS TU P . .
O4 O 1.5309(14) 0.9229(5) -0.3969(11) 0.158(5) Uani 1 1 d . U . . .
O5 O 1.3701(13) 0.9247(6) -0.4681(11) 0.157(4) Uani 1 1 d . U . . .
C3 C 1.1492(12) 0.4389(6) 0.5762(10) 0.081(4) Uani 1 1 d D U . . .
H3 H 1.1841 0.3953 0.5697 0.097 Uiso 1 1 calc R . . . .
N1 N 0.802(2) 0.5000 0.6556(14) 0.121(7) Uani 1 2 d S TU P . .
C7 C 1.4396(19) 0.5000 0.3451(16) 0.092(4) Uani 1 2 d S TU P . .
C9 C 1.4059(18) 0.5610(8) 0.2155(11) 0.114(4) Uani 1 1 d D U . . .
H9 H 1.4104 0.6049 0.2428 0.136 Uiso 1 1 calc R . . . .
C11 C 1.377(3) 0.5000 0.0912(19) 0.153(6) Uani 1 2 d DS TU P . .
N2 N 1.317(3) 0.5000 -0.0674(19) 0.176(7) Uani 1 2 d DS TU P . .
C5 C 0.989(2) 0.5000 0.6183(16) 0.101(5) Uani 1 2 d DS TU P . .
C4 C 1.0439(13) 0.4398(7) 0.5998(11) 0.097(4) Uani 1 1 d D U . . .
H4 H 1.0081 0.3960 0.6033 0.116 Uiso 1 1 calc R . . . .
C14 C 1.3494(14) 0.7136(7) -0.2980(11) 0.187(5) Uani 1 1 d . U . . .
C15 C 1.2786(11) 0.7420(7) -0.3602(12) 0.180(6) Uani 1 1 d G U . . .
H15 H 1.2124 0.7188 -0.3779 0.216 Uiso 1 1 calc R . . . .
C18 C 1.3047(13) 0.8043(7) -0.3966(10) 0.172(5) Uani 1 1 d G U . . .
H18 H 1.2563 0.8238 -0.4391 0.207 Uiso 1 1 calc R . . . .
C19 C 1.4016(13) 0.8383(6) -0.3707(10) 0.170(5) Uani 1 1 d G U . . .
C17 C 1.4723(11) 0.8099(7) -0.3085(11) 0.175(5) Uani 1 1 d G U . . .
H17 H 1.5385 0.8331 -0.2908 0.209 Uiso 1 1 calc R . . . .
C16 C 1.4462(14) 0.7475(7) -0.2721(10) 0.184(6) Uani 1 1 d G U . . .
H16 H 1.4946 0.7281 -0.2296 0.221 Uiso 1 1 calc R . . . .
C10 C 1.387(2) 0.5597(10) 0.1343(12) 0.138(5) Uani 1 1 d D U . . .
H10 H 1.3810 0.6032 0.1063 0.165 Uiso 1 1 calc R . . . .
C20 C 1.438(2) 0.8983(10) -0.4116(17) 0.161(4) Uani 1 1 d . U . . .
C12 C 1.353(4) 0.5000 -0.002(2) 0.168(7) Uani 1 2 d DS TU P . .
C6 C 0.884(2) 0.5000 0.6426(17) 0.106(6) Uani 1 2 d S TU P . .
N3 N 1.296(2) 0.5949(12) -0.2341(16) 0.207(7) Uani 1 1 d . U . . .
C13 C 1.318(2) 0.6515(13) -0.262(2) 0.194(6) Uani 1 1 d . 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
Ru1 Ru1 2.260(3) 3_866 ?
Ru1 O3 2.202(10) . ?
Ru1 O1 2.026(9) 2_856 ?
Ru1 O1 2.026(9) . ?
Ru1 O2 1.946(11) . ?
Ru1 O2 1.946(11) 2_856 ?
Ru2 Ru2 2.266(5) 3_874 ?
Ru2 O6 2.348(19) . ?
Ru2 O4 1.978(16) 2_854 ?
Ru2 O4 1.978(16) 3_874 ?
Ru2 O5 1.989(16) 4_575 ?
Ru2 O5 1.989(16) . ?
Ag1 N2 2.05(3) . ?
Ag1 N3 2.07(2) 4_565 ?
Ag1 N3 2.07(2) . ?
O1 C1 1.249(13) . ?
O2 C7 1.292(16) . ?
C1 O1 1.249(13) 4_565 ?
C1 C2 1.37(3) . ?
C2 C3 1.360(13) 4_565 ?
C2 C3 1.360(13) . ?
C8 C7 1.44(3) . ?
C8 C9 1.367(15) . ?
C8 C9 1.367(15) 4_565 ?
O4 Ru2 1.978(16) 3_874 ?
O4 C20 1.24(2) . ?
O5 C20 1.29(2) . ?
C3 C4 1.416(15) . ?
N1 C6 1.07(3) . ?
C7 O2 1.292(16) 4_565 ?
C9 C10 1.353(16) . ?
C11 C10 1.343(16) 4_565 ?
C11 C10 1.343(16) . ?
C11 C12 1.55(4) . ?
N2 C12 1.134(18) . ?
C5 C4 1.387(15) . ?
C5 C4 1.387(15) 4_565 ?
C5 C6 1.42(4) . ?
C14 C15 1.3900 . ?
C14 C16 1.3900 . ?
C14 C13 1.40(3) . ?
C15 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C17 1.3900 . ?
C19 C20 1.43(3) . ?
C17 C16 1.3900 . ?
N3 C13 1.22(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ru1 Ru1 180.0 . 3_866 ?
O1 Ru1 Ru1 89.1(2) . 3_866 ?
O1 Ru1 Ru1 89.1(2) 2_856 3_866 ?
O1 Ru1 O3 90.9(2) . . ?
O1 Ru1 O3 90.9(2) 2_856 . ?
O1 Ru1 O1 178.1(4) . 2_856 ?
O2 Ru1 Ru1 89.3(2) . 3_866 ?
O2 Ru1 Ru1 89.3(2) 2_856 3_866 ?
O2 Ru1 O3 90.7(2) 2_856 . ?
O2 Ru1 O3 90.7(2) . . ?
O2 Ru1 O1 92.3(4) . . ?
O2 Ru1 O1 92.3(4) 2_856 2_856 ?
O2 Ru1 O1 87.7(4) 2_856 . ?
O2 Ru1 O1 87.7(4) . 2_856 ?
O2 Ru1 O2 178.5(5) . 2_856 ?
Ru2 Ru2 O6 179.4(7) 3_874 . ?
O4 Ru2 Ru2 89.0(5) 2_854 3_874 ?
O4 Ru2 Ru2 89.0(5) 3_874 3_874 ?
O4 Ru2 O6 90.6(6) 2_854 . ?
O4 Ru2 O6 90.6(6) 3_874 . ?
O4 Ru2 O4 95.7(10) 2_854 3_874 ?
O4 Ru2 O5 86.0(7) 2_854 . ?
O4 Ru2 O5 86.0(7) 3_874 4_575 ?
O4 Ru2 O5 177.4(6) 2_854 4_575 ?
O4 Ru2 O5 177.4(6) 3_874 . ?
O5 Ru2 Ru2 89.1(4) . 3_874 ?
O5 Ru2 Ru2 89.1(4) 4_575 3_874 ?
O5 Ru2 O6 91.3(6) . . ?
O5 Ru2 O6 91.3(6) 4_575 . ?
O5 Ru2 O5 92.2(10) 4_575 . ?
N2 Ag1 N3 106.8(8) . 4_565 ?
N2 Ag1 N3 106.8(8) . . ?
N3 Ag1 N3 121.4(19) . 4_565 ?
C1 O1 Ru1 119.4(11) . . ?
C7 O2 Ru1 121.8(12) . . ?
O1 C1 O1 123(2) 4_565 . ?
O1 C1 C2 118.6(10) . . ?
O1 C1 C2 118.6(10) 4_565 . ?
C3 C2 C1 121.3(9) . . ?
C3 C2 C1 121.3(9) 4_565 . ?
C3 C2 C3 117.3(19) . 4_565 ?
C9 C8 C7 121.9(12) . . ?
C9 C8 C7 121.9(12) 4_565 . ?
C9 C8 C9 116(2) 4_565 . ?
C20 O4 Ru2 121.5(16) . 3_874 ?
C20 O5 Ru2 119.6(16) . . ?
C2 C3 C4 120.6(13) . . ?
O2 C7 O2 118(2) . 4_565 ?
O2 C7 C8 121.2(11) . . ?
O2 C7 C8 121.2(11) 4_565 . ?
C10 C9 C8 121(2) . . ?
C10 C11 C10 115(3) 4_565 . ?
C10 C11 C12 122.3(15) 4_565 . ?
C10 C11 C12 122.3(15) . . ?
C12 N2 Ag1 180(4) . . ?
C4 C5 C4 111(2) . 4_565 ?
C4 C5 C6 124.1(10) . . ?
C4 C5 C6 124.1(10) 4_565 . ?
C5 C4 C3 124.7(15) . . ?
C15 C14 C16 120.0 . . ?
C15 C14 C13 117.7(15) . . ?
C16 C14 C13 122.3(15) . . ?
C14 C15 C18 120.0 . . ?
C19 C18 C15 120.0 . . ?
C18 C19 C20 122.2(14) . . ?
C17 C19 C18 120.0 . . ?
C17 C19 C20 117.4(14) . . ?
C19 C17 C16 120.0 . . ?
C17 C16 C14 120.0 . . ?
C11 C10 C9 123(2) . . ?
O4 C20 O5 121(2) . . ?
O4 C20 C19 123(2) . . ?
O5 C20 C19 116(2) . . ?
N2 C12 C11 168(5) . . ?
N1 C6 C5 175(3) . . ?
C13 N3 Ag1 178(3) . . ?
N3 C13 C14 175(4) . . ?

_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 -0.840 -0.339 -0.413 2595.2 1111.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag_2b
_audit_block_doi                 10.5517/ccdc.csd.cc25j1sk
_database_code_depnum_ccdc_archive 'CCDC 2011428'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ag_2b               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted weakly at high angle. Multiple attempts were made
 to produce and collect better diffracting crystals without success.
;
# end Validation Reply Form
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ag_2b
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 Ag N2 O5 Ru'
_chemical_formula_sum            'C19 H14 Ag N2 O5 Ru'
_chemical_formula_weight         559.26
_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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.906(9)
_cell_length_b                   10.758(10)
_cell_length_c                   13.971(13)
_cell_angle_alpha                88.365(13)
_cell_angle_beta                 80.634(12)
_cell_angle_gamma                86.788(13)
_cell_volume                     1466(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    702
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.55
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8197.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.1474
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9157
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.884
_diffrn_reflns_theta_max         21.884
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1994
_reflns_number_total             3528
_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 V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C11 \\sim C10 \\sim C16 \\sim C14 \\sim C13: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C8: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
C17 \\sim C19 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C3(H3), C12(H12), C13(H13), C16(H16), C11(H11)
3.b Fitted hexagon refined as free rotating group:
 C2(C8,C6,C5,C4,C3), C12(C13,C14,C16,C10,C11)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_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
Ru1 Ru 0.40536(13) -0.02882(10) 0.47239(9) 0.0307(5) Uani 1 1 d . . . . .
Ag1 Ag 0.5626(2) 0.73645(17) 0.83206(12) 0.1000(8) Uani 1 1 d . . . . .
O3 O 0.3121(9) -0.0554(7) 0.6109(6) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.3295(9) 0.1502(8) 0.4809(6) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.5031(10) 0.0018(8) 0.6660(6) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.5174(9) 0.2039(7) 0.5338(6) 0.028(2) Uani 1 1 d . . . . .
O5 O 0.2065(11) -0.0949(9) 0.4371(8) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.3419(10) 0.3577(6) 0.5260(7) 0.032(3) Uani 1 1 d . U . . .
C8 C 0.3964(8) 0.4321(8) 0.5884(6) 0.040(4) Uani 1 1 d G U . . .
H8 H 0.465915 0.399761 0.620723 0.048 Uiso 1 1 calc R . . . .
C6 C 0.3469(10) 0.5548(8) 0.6025(6) 0.037(4) Uani 1 1 d G U . . .
C5 C 0.2430(10) 0.6031(6) 0.5541(8) 0.053(4) Uani 1 1 d G U . . .
H5 H 0.209894 0.685227 0.563554 0.063 Uiso 1 1 calc R . . . .
C4 C 0.1885(9) 0.5288(9) 0.4917(7) 0.051(4) Uani 1 1 d G U . . .
H4 H 0.119016 0.561107 0.459408 0.062 Uiso 1 1 calc R . . . .
C3 C 0.2380(10) 0.4061(8) 0.4777(6) 0.046(4) Uani 1 1 d G U . . .
H3 H 0.201587 0.356313 0.435918 0.055 Uiso 1 1 calc R . . . .
C9 C 0.3790(17) -0.0305(12) 0.6787(11) 0.037(4) Uani 1 1 d . . . . .
C7 C 0.4041(17) 0.6305(14) 0.6715(12) 0.045(5) Uani 1 1 d . . . . .
C1 C 0.4003(17) 0.2315(13) 0.5140(11) 0.037(4) Uani 1 1 d . . . . .
N1 N 0.4610(16) 0.6861(12) 0.7184(11) 0.064(5) Uani 1 1 d . . . . .
C17 C 0.1305(19) -0.0825(17) 0.3778(13) 0.059(5) Uani 1 1 d . U . . .
C19 C 0.0018(15) -0.1438(19) 0.3883(14) 0.082(6) Uani 1 1 d . U . . .
H19A H 0.012924 -0.215676 0.348048 0.123 Uiso 1 1 calc GR . . . .
H19B H -0.067664 -0.087154 0.368947 0.123 Uiso 1 1 calc GR . . . .
H19C H -0.024963 -0.169035 0.454828 0.123 Uiso 1 1 calc GR . . . .
N2 N 0.367(2) 0.1241(17) 1.0797(13) 0.111(7) Uani 1 1 d . . . . .
C12 C 0.1228(10) -0.1203(11) 0.8972(9) 0.092(6) Uani 1 1 d . U . . .
H12 H 0.044788 -0.165853 0.911871 0.110 Uiso 1 1 calc R . . . .
C13 C 0.1731(13) -0.0619(12) 0.9705(6) 0.086(6) Uani 1 1 d G U . . .
H13 H 0.128729 -0.068375 1.034350 0.103 Uiso 1 1 calc R . . . .
C14 C 0.2897(13) 0.0063(11) 0.9486(7) 0.073(5) Uani 1 1 d G U . . .
C16 C 0.3560(10) 0.0160(9) 0.8532(8) 0.062(5) Uani 1 1 d G U . . .
H16 H 0.433958 0.061647 0.838517 0.074 Uiso 1 1 calc R . . . .
C10 C 0.3057(11) -0.0424(10) 0.7798(6) 0.046(4) Uani 1 1 d G U . . .
C11 C 0.1891(11) -0.1105(10) 0.8018(8) 0.062(5) Uani 1 1 d G U . . .
H11 H 0.155435 -0.149580 0.752712 0.075 Uiso 1 1 calc R . . . .
C15 C 0.334(3) 0.071(2) 1.0231(14) 0.097(8) Uani 1 1 d . . . . .
C18 C 0.168(2) 0.003(3) 0.2950(17) 0.138(10) Uani 1 1 d . U . . .
H18A H 0.265203 0.009419 0.282560 0.207 Uiso 1 1 calc GR . . . .
H18B H 0.124121 0.083881 0.309629 0.207 Uiso 1 1 calc GR . . . .
H18C H 0.137695 -0.028014 0.238630 0.207 Uiso 1 1 calc GR . . . .


_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
Ru1 Ru1 2.264(3) 2_656 ?
Ru1 O3 2.024(9) . ?
Ru1 O1 2.027(9) . ?
Ru1 O4 2.018(9) 2_656 ?
Ru1 O2 1.991(9) 2_656 ?
Ru1 O5 2.264(11) . ?
Ag1 N1 2.111(17) . ?
Ag1 N2 2.183(19) 2_667 ?
O3 C9 1.284(17) . ?
O1 C1 1.292(16) . ?
O4 C9 1.279(17) . ?
O2 C1 1.254(17) . ?
O5 C17 1.207(17) . ?
C2 C8 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.449(16) . ?
C8 H8 0.9300 . ?
C8 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.48(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C9 C10 1.485(15) . ?
C7 N1 1.134(19) . ?
C17 C19 1.45(2) . ?
C17 C18 1.47(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2 C15 1.09(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C16 1.3900 . ?
C14 C15 1.41(2) . ?
C16 H16 0.9300 . ?
C16 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
O3 Ru1 Ru1 89.7(3) . 2_656 ?
O3 Ru1 O1 88.1(3) . . ?
O3 Ru1 O5 83.0(4) . . ?
O1 Ru1 Ru1 89.5(3) . 2_656 ?
O1 Ru1 O5 91.7(4) . . ?
O4 Ru1 Ru1 90.7(3) 2_656 2_656 ?
O4 Ru1 O3 179.5(4) 2_656 . ?
O4 Ru1 O1 91.6(3) 2_656 . ?
O4 Ru1 O5 96.6(4) 2_656 . ?
O2 Ru1 Ru1 89.3(3) 2_656 2_656 ?
O2 Ru1 O3 91.4(3) 2_656 . ?
O2 Ru1 O1 178.7(4) 2_656 . ?
O2 Ru1 O4 88.9(3) 2_656 2_656 ?
O2 Ru1 O5 89.4(4) 2_656 . ?
O5 Ru1 Ru1 172.6(3) . 2_656 ?
N1 Ag1 N2 151.5(6) . 2_667 ?
C9 O3 Ru1 117.3(9) . . ?
C1 O1 Ru1 118.2(9) . . ?
C9 O4 Ru1 116.8(9) . 2_656 ?
C1 O2 Ru1 121.2(9) . 2_656 ?
C17 O5 Ru1 142.0(11) . . ?
C8 C2 C3 120.0 . . ?
C8 C2 C1 116.7(10) . . ?
C3 C2 C1 123.3(10) . . ?
C2 C8 H8 120.0 . . ?
C6 C8 C2 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C6 C5 120.0 . . ?
C8 C6 C7 118.8(8) . . ?
C5 C6 C7 121.2(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
O3 C9 C10 116.6(14) . . ?
O4 C9 O3 125.3(13) . . ?
O4 C9 C10 118.0(14) . . ?
N1 C7 C6 172.7(17) . . ?
O1 C1 C2 118.1(14) . . ?
O2 C1 O1 121.6(13) . . ?
O2 C1 C2 120.3(13) . . ?
C7 N1 Ag1 161.8(14) . . ?
O5 C17 C19 122.4(17) . . ?
O5 C17 C18 118.1(16) . . ?
C19 C17 C18 119.5(17) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 N2 Ag1 167(2) . 2_667 ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.9(14) . . ?
C16 C14 C13 120.0 . . ?
C16 C14 C15 121.0(14) . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C10 120.0 . . ?
C10 C16 H16 120.0 . . ?
C16 C10 C9 118.7(10) . . ?
C11 C10 C9 121.3(10) . . ?
C11 C10 C16 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C15 C14 178(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_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 -0.102 0.500 0.000 622.2 207.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag_2e
_audit_block_doi                 10.5517/ccdc.csd.cc25j1xp
_database_code_depnum_ccdc_archive 'CCDC 2011432'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ag_2e               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted weakly at high angle. Multiple attempts were made
 to produce and collect better diffracting crystals without success.
;
# end Validation Reply Form
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ag_2e
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H36 Ag4 F12 N24 O24 Ru4 S4)'
_chemical_formula_sum            'C38 H18 Ag2 F6 N12 O12 Ru2 S2'
_chemical_formula_weight         1430.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   11.1459(16)
_cell_length_b                   23.537(4)
_cell_length_c                   11.6244(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.558(4)
_cell_angle_gamma                90
_cell_volume                     3040.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7228.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1749
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.857
_diffrn_reflns_theta_max         20.857
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest CPAD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2299
_reflns_number_total             3190
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     469
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+31.7713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C18(H18), C15(H15), C5(H5), C2(H2), C16(H16), C6(H6), C12(H12),
 C11(H11)
;
_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
Ru1 Ru 0.56429(9) 0.49983(5) 0.58142(9) 0.0357(4) Uani 1 1 d . U . . .
Ag1 Ag 0.18005(10) 0.87605(6) 0.60906(10) 0.0574(5) Uani 1 1 d . U . . .
S1 S 0.0929(3) 0.9392(2) 0.3534(3) 0.0553(11) Uani 1 1 d . U . . .
O3 O 0.6860(8) 0.9975(4) 0.2450(8) 0.047(2) Uani 1 1 d . U . . .
O1 O 0.4323(7) 0.4693(4) 0.6753(7) 0.038(2) Uani 1 1 d . U . . .
O2 O 0.5218(8) 0.5802(4) 0.6198(8) 0.044(2) Uani 1 1 d . U . . .
N1 N 0.3025(8) 0.4699(5) 0.5139(9) 0.036(2) Uani 1 1 d . U . . .
O6 O 0.1820(9) 0.9779(5) 0.3967(9) 0.066(3) Uani 1 1 d . U . . .
F3 F 0.2023(8) 0.9260(4) 0.1641(7) 0.067(3) Uani 1 1 d . U . . .
O5 O -0.0038(8) 0.9633(5) 0.2822(8) 0.060(3) Uani 1 1 d . U . . .
O4 O 0.0520(9) 0.8968(5) 0.4356(8) 0.062(3) Uani 1 1 d . U . . .
N6 N 0.7725(10) 0.9385(5) 0.3788(9) 0.042(2) Uani 1 1 d . U . . .
N3 N 0.3863(9) 0.5814(5) 0.4590(9) 0.042(3) Uani 1 1 d . U . . .
F1 F 0.1008(10) 0.8542(5) 0.2080(9) 0.097(3) Uani 1 1 d . U . . .
F2 F 0.2668(9) 0.8709(5) 0.3041(8) 0.091(3) Uani 1 1 d . U . . .
N2 N -0.0443(10) 0.3981(6) 0.7711(10) 0.051(3) Uani 1 1 d . U . . .
N5 N 0.3662(11) 0.9022(5) 0.5705(10) 0.052(3) Uani 1 1 d . U . . .
C7 C 0.4381(12) 0.6060(6) 0.5552(13) 0.044(3) Uani 1 1 d . U . . .
C14 C 0.5636(12) 0.9164(6) 0.4742(11) 0.044(3) Uani 1 1 d . U . . .
C8 C 0.4009(13) 0.6610(6) 0.5899(13) 0.051(3) Uani 1 1 d . U . . .
H8 H 0.436624 0.679065 0.657212 0.061 Uiso 1 1 calc R . . . .
C4 C 0.0294(12) 0.4115(7) 0.7125(11) 0.045(3) Uani 1 1 d . U . . .
C18 C 0.5647(12) 0.9527(6) 0.3797(11) 0.041(3) Uani 1 1 d . U . . .
H18 H 0.492255 0.970120 0.349056 0.049 Uiso 1 1 calc R . . . .
C17 C 0.6725(12) 0.9634(6) 0.3299(11) 0.042(3) Uani 1 1 d . U . . .
C3 C 0.1218(12) 0.4316(7) 0.6446(11) 0.045(3) Uani 1 1 d . U . . .
C15 C 0.6691(12) 0.8894(6) 0.5205(12) 0.046(3) Uani 1 1 d . U . . .
H15 H 0.669272 0.864511 0.584760 0.055 Uiso 1 1 calc R . . . .
C5 C 0.0994(12) 0.4411(7) 0.5245(11) 0.048(3) Uani 1 1 d . U . . .
H5 H 0.021450 0.434127 0.488124 0.058 Uiso 1 1 calc R . . . .
C2 C 0.2367(11) 0.4377(6) 0.6946(12) 0.043(3) Uani 1 1 d . U . . .
H2 H 0.255867 0.427869 0.773203 0.051 Uiso 1 1 calc R . . . .
C1 C 0.3264(11) 0.4592(6) 0.6260(12) 0.042(3) Uani 1 1 d . U . . .
C16 C 0.7716(13) 0.9012(6) 0.4675(12) 0.047(3) Uani 1 1 d . U . . .
H16 H 0.844355 0.882663 0.493802 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3130(14) 0.6856(7) 0.5224(14) 0.058(3) Uani 1 1 d . U . . .
C6 C 0.1846(12) 0.4592(7) 0.4634(13) 0.049(3) Uani 1 1 d . U . . .
H6 H 0.167385 0.465405 0.383001 0.059 Uiso 1 1 calc R . . . .
C13 C 0.4524(14) 0.9059(7) 0.5275(13) 0.050(3) Uani 1 1 d . U . . .
C19 C 0.1683(16) 0.8963(9) 0.2556(15) 0.069(3) Uani 1 1 d . U . . .
C12 C 0.2956(13) 0.6066(7) 0.3958(14) 0.057(3) Uani 1 1 d . U . . .
H12 H 0.258764 0.587459 0.330192 0.068 Uiso 1 1 calc R . . . .
C10 C 0.2677(16) 0.7410(8) 0.5554(16) 0.070(4) Uani 1 1 d . U . . .
C11 C 0.2550(14) 0.6592(7) 0.4239(14) 0.060(3) Uani 1 1 d . U . . .
H11 H 0.190660 0.677199 0.379330 0.072 Uiso 1 1 calc R . . . .
N4 N 0.2258(15) 0.7836(7) 0.5846(14) 0.089(4) Uani 1 1 d . 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
Ru1 Ru1 2.282(2) 3_666 ?
Ru1 O3 2.248(9) 4_576 ?
Ru1 O1 2.031(8) . ?
Ru1 O2 2.010(9) . ?
Ru1 N1 2.049(9) 3_666 ?
Ru1 N3 2.055(12) 3_666 ?
Ag1 O4 2.426(10) . ?
Ag1 N2 2.199(11) 2_556 ?
Ag1 N5 2.243(12) . ?
Ag1 N4 2.259(16) . ?
S1 O6 1.411(11) . ?
S1 O5 1.424(10) . ?
S1 O4 1.478(10) . ?
S1 C19 1.779(18) . ?
O3 C17 1.289(16) . ?
O1 C1 1.293(15) . ?
O2 C7 1.300(16) . ?
N1 C1 1.333(17) . ?
N1 C6 1.418(17) . ?
F3 C19 1.352(18) . ?
N6 C17 1.346(17) . ?
N6 C16 1.354(17) . ?
N3 C7 1.347(17) . ?
N3 C12 1.340(18) . ?
F1 C19 1.34(2) . ?
F2 C19 1.336(19) . ?
N2 C4 1.152(16) . ?
N5 C13 1.121(17) . ?
C7 C8 1.43(2) . ?
C14 C18 1.392(18) . ?
C14 C15 1.406(19) . ?
C14 C13 1.45(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.34(2) . ?
C4 C3 1.427(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(18) . ?
C3 C5 1.417(19) . ?
C3 C2 1.371(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.302(18) . ?
C2 H2 0.9500 . ?
C2 C1 1.421(18) . ?
C16 H16 0.9500 . ?
C9 C10 1.46(2) . ?
C9 C11 1.41(2) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.37(2) . ?
C10 N4 1.17(2) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ru1 Ru1 177.5(3) 4_576 3_666 ?
O1 Ru1 Ru1 90.7(2) . 3_666 ?
O1 Ru1 O3 88.3(3) . 4_576 ?
O1 Ru1 N1 179.6(4) . 3_666 ?
O1 Ru1 N3 90.7(4) . 3_666 ?
O2 Ru1 Ru1 92.1(3) . 3_666 ?
O2 Ru1 O3 85.6(4) . 4_576 ?
O2 Ru1 O1 91.2(4) . . ?
O2 Ru1 N1 89.2(4) . 3_666 ?
O2 Ru1 N3 178.0(4) . 3_666 ?
N1 Ru1 Ru1 89.1(3) 3_666 3_666 ?
N1 Ru1 O3 91.9(4) 3_666 4_576 ?
N1 Ru1 N3 88.9(4) 3_666 3_666 ?
N3 Ru1 Ru1 88.6(3) 3_666 3_666 ?
N3 Ru1 O3 93.7(4) 3_666 4_576 ?
N2 Ag1 O4 95.2(4) 2_556 . ?
N2 Ag1 N5 139.1(5) 2_556 . ?
N2 Ag1 N4 118.8(6) 2_556 . ?
N5 Ag1 O4 105.7(4) . . ?
N5 Ag1 N4 91.0(5) . . ?
N4 Ag1 O4 102.3(5) . . ?
O6 S1 O5 115.4(7) . . ?
O6 S1 O4 116.7(7) . . ?
O6 S1 C19 103.8(8) . . ?
O5 S1 O4 112.8(6) . . ?
O5 S1 C19 103.2(7) . . ?
O4 S1 C19 102.5(8) . . ?
C17 O3 Ru1 124.4(9) . 4_575 ?
C1 O1 Ru1 120.1(8) . . ?
C7 O2 Ru1 118.8(9) . . ?
C1 N1 Ru1 119.8(8) . 3_666 ?
C1 N1 C6 118.5(11) . . ?
C6 N1 Ru1 121.7(9) . 3_666 ?
S1 O4 Ag1 118.8(6) . . ?
C16 N6 C17 123.3(12) . . ?
C7 N3 Ru1 119.0(10) . 3_666 ?
C7 N3 C12 121.4(13) . . ?
C12 N3 Ru1 119.3(10) . 3_666 ?
C4 N2 Ag1 176.5(12) . 2_546 ?
C13 N5 Ag1 161.7(13) . . ?
O2 C7 N3 121.3(13) . . ?
O2 C7 C8 118.1(13) . . ?
N3 C7 C8 120.6(14) . . ?
C18 C14 C15 121.3(12) . . ?
C18 C14 C13 120.3(13) . . ?
C15 C14 C13 118.5(13) . . ?
C7 C8 H8 121.9 . . ?
C9 C8 C7 116.3(15) . . ?
C9 C8 H8 121.9 . . ?
N2 C4 C3 176.0(17) . . ?
C14 C18 H18 120.0 . . ?
C14 C18 C17 120.0(13) . . ?
C17 C18 H18 120.0 . . ?
O3 C17 N6 116.8(12) . . ?
O3 C17 C18 125.9(13) . . ?
N6 C17 C18 117.1(13) . . ?
C5 C3 C4 121.3(12) . . ?
C2 C3 C4 119.4(13) . . ?
C2 C3 C5 119.1(12) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 C14 116.1(13) . . ?
C16 C15 H15 122.0 . . ?
C3 C5 H5 119.6 . . ?
C6 C5 C3 120.7(13) . . ?
C6 C5 H5 119.6 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.3(13) . . ?
C1 C2 H2 120.8 . . ?
O1 C1 N1 120.2(11) . . ?
O1 C1 C2 118.4(12) . . ?
N1 C1 C2 121.4(12) . . ?
N6 C16 C15 122.0(13) . . ?
N6 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C8 C9 C10 119.0(16) . . ?
C8 C9 C11 123.4(16) . . ?
C11 C9 C10 117.4(15) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 N1 121.6(13) . . ?
C5 C6 H6 119.2 . . ?
N5 C13 C14 174.6(18) . . ?
F3 C19 S1 112.7(13) . . ?
F1 C19 S1 113.9(12) . . ?
F1 C19 F3 103.9(14) . . ?
F1 C19 F2 105.0(16) . . ?
F2 C19 S1 113.5(12) . . ?
F2 C19 F3 107.0(13) . . ?
N3 C12 H12 119.4 . . ?
N3 C12 C11 121.3(16) . . ?
C11 C12 H12 119.4 . . ?
N4 C10 C9 176(2) . . ?
C9 C11 H11 121.5 . . ?
C12 C11 C9 117.0(16) . . ?
C12 C11 H11 121.5 . . ?
C10 N4 Ag1 164.4(16) . . ?

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
Ru1 O3 C17 N6 137.1(10) 4_575 . . . ?
Ru1 O3 C17 C18 -46.9(19) 4_575 . . . ?
Ru1 O1 C1 N1 -1.2(18) . . . . ?
Ru1 O1 C1 C2 179.8(10) . . . . ?
Ru1 O2 C7 N3 -5.0(16) . . . . ?
Ru1 O2 C7 C8 174.1(9) . . . . ?
Ru1 N1 C1 O1 1.7(19) 3_666 . . . ?
Ru1 N1 C1 C2 -179.4(11) 3_666 . . . ?
Ru1 N1 C6 C5 -178.6(12) 3_666 . . . ?
Ru1 N3 C7 O2 2.9(17) 3_666 . . . ?
Ru1 N3 C7 C8 -176.2(10) 3_666 . . . ?
Ru1 N3 C12 C11 175.9(11) 3_666 . . . ?
O2 C7 C8 C9 -178.8(13) . . . . ?
O6 S1 O4 Ag1 -20.3(10) . . . . ?
O6 S1 C19 F3 -65.0(14) . . . . ?
O6 S1 C19 F1 176.8(12) . . . . ?
O6 S1 C19 F2 56.8(15) . . . . ?
O5 S1 O4 Ag1 -157.2(6) . . . . ?
O5 S1 C19 F3 55.7(14) . . . . ?
O5 S1 C19 F1 -62.4(14) . . . . ?
O5 S1 C19 F2 177.5(13) . . . . ?
O4 S1 C19 F3 173.1(12) . . . . ?
O4 S1 C19 F1 54.9(14) . . . . ?
O4 S1 C19 F2 -65.1(15) . . . . ?
N3 C7 C8 C9 0(2) . . . . ?
N3 C12 C11 C9 0(2) . . . . ?
C7 N3 C12 C11 3(2) . . . . ?
C7 C8 C9 C10 177.8(14) . . . . ?
C7 C8 C9 C11 2(2) . . . . ?
C14 C18 C17 O3 -177.5(13) . . . . ?
C14 C18 C17 N6 -1(2) . . . . ?
C14 C15 C16 N6 3(2) . . . . ?
C8 C9 C11 C12 -2(2) . . . . ?
C4 C3 C5 C6 -179.8(15) . . . . ?
C4 C3 C2 C1 -178.3(14) . . . . ?
C18 C14 C15 C16 0(2) . . . . ?
C17 N6 C16 C15 -5(2) . . . . ?
C3 C5 C6 N1 0(2) . . . . ?
C3 C2 C1 O1 174.7(13) . . . . ?
C3 C2 C1 N1 -4(2) . . . . ?
C15 C14 C18 C17 -1(2) . . . . ?
C5 C3 C2 C1 7(2) . . . . ?
C2 C3 C5 C6 -5(2) . . . . ?
C1 N1 C6 C5 2(2) . . . . ?
C16 N6 C17 O3 -179.1(13) . . . . ?
C16 N6 C17 C18 5(2) . . . . ?
C6 N1 C1 O1 -179.0(13) . . . . ?
C6 N1 C1 C2 0(2) . . . . ?
C13 C14 C18 C17 178.9(14) . . . . ?
C13 C14 C15 C16 -179.5(14) . . . . ?
C19 S1 O4 Ag1 92.4(9) . . . . ?
C12 N3 C7 O2 176.3(12) . . . . ?
C12 N3 C7 C8 -3(2) . . . . ?
C10 C9 C11 C12 -178.0(14) . . . . ?

_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 0.262 0.250 -0.409 473.6 143.7 ?
2 -0.262 0.750 -0.317 473.6 143.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag_2d
_audit_block_doi                 10.5517/ccdc.csd.cc25j1tl
_database_code_depnum_ccdc_archive 'CCDC 2011429'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ag_2d               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted weakly at high angle. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT088_Ag_2d               
;
PROBLEM: Poor Data / Parameter Ratio .................... 5.83 Note
RESPONSE: Crystals diffracted weakly at high angle. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT084_Ag_2d               
;
PROBLEM: High wR2 Value (i.e. > 0.25) .................... 0.38 Report
RESPONSE: This is due to the missing diffraction at high angle.
;
_vrf_PLAT213_Ag_2d               
;
PROBLEM: Atom Ag2 has ADP max/min Ratio ..... 4.1
RESPONSE: This is due to the missing diffraction at high angle.
;
_vrf_PLAT241_Ag_2d               
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of Ag1
RESPONSE: This is due to the missing diffraction at high angle.
;
_vrf_PLAT242_Ag_2d               
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of N9
RESPONSE: This is due to the missing diffraction at high angle.
;
_vrf_PLAT342_Ag_2d               
;
PROBLEM: Low Bond Precision on C-C Bonds 0.056 Ang.
RESPONSE: This is due to the missing diffraction at high angle.
;
_vrf_PLAT430_Ag_2d               
;
PROBLEM: Short Inter D...A Contact O8 ..O14 . 2.72 Ang
RESPONSE: This is due to the missing diffraction at high angle.
;
# end Validation Reply Form
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Ag_2d
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C25.58 H16 Ag2 F4.75 N12 O6.75 Ru2 S1.58, 0.5(C F3 O3 S)'
_chemical_formula_sum            'C26.08 H16 Ag2 F6.25 N12 O8.25 Ru2 S2.08'
_chemical_formula_weight         1232.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.328(10)
_cell_length_b                   26.528(9)
_cell_length_c                   19.548(7)
_cell_angle_alpha                90
_cell_angle_beta                 119.316(5)
_cell_angle_gamma                90
_cell_volume                     12356(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.63
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4753
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29535
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        16.693
_diffrn_reflns_theta_max         16.693
_diffrn_reflns_theta_min         1.149
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1952
_reflns_number_total             3370
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     849
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1201
_refine_ls_restrained_S_all      1.290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3341
_refine_ls_wR_factor_ref         0.3825
_refine_special_details          
;
Multiple attempts were made to produce and collect better diffracting crystals
without success. The resolution was cut to 1.24 Angstrom for integration.
Solvent mask was employed for refinement to treat the disorder solvents in 
the cavities.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 S4-C28
 1.79 with sigma of 0.02
 C27-S3
 1.79 with sigma of 0.02
 F12-C28
 1.34 with sigma of 0.02
 C26-S2
 1.79 with sigma of 0.02
 C26-F6
 1.31 with sigma of 0.02
 S1-C25
 1.79 with sigma of 0.02
 C25-F3
 1.31 with sigma of 0.02
 C25-F2
 1.31 with sigma of 0.02
 F1-C25
 1.31 with sigma of 0.02
 S1-O2
 1.42 with sigma of 0.02
 S1-O3
 1.42 with sigma of 0.02
 Ag1-O1
 2.55 with sigma of 0.02
 O4-Ag1
 2.55 with sigma of 0.02
 F5-F6
 2.11 with sigma of 0.04
 F4-F5
 2.11 with sigma of 0.04
 F4-F6
 2.11 with sigma of 0.04
 F2-F3
 2.11 with sigma of 0.04
 F1-F3
 2.11 with sigma of 0.04
 F2-F1
 2.11 with sigma of 0.04
 O1-O2
 2.43 with sigma of 0.04
 O3-O2
 2.43 with sigma of 0.04
 O1-O3
 2.43 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: S3(0.75) F9(0.75) O9(0.75) O11(0.75) O10(0.75) F7(0.75) F8(0.75)
 S4(0.5) O14(0.5) O12(0.5) O13(0.5) F12(0.5) F10(0.5) C27(0.75) F11(0.5)
 C28(0.5) S2(0.5) F6(0.5) O6(0.5) O5(0.5) O4(0.5) C26(0.5) F5(0.5) F4(0.5)
 S1(0.33333) O3(0.33333) O2(0.33333) F3(0.33333) C25(0.33333) F2(0.33333)
 F1(0.33333) O1(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N11(H11), C3(H3A), C6(H6A), N8(H8), C14(H14), C17(H17),
 C12(H12), C20(H20), C5(H5), C18(H18), C24(H24), C10(H10), C23(H23), C9(H9)
;
_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
Ru1 Ru 0.20898(11) 0.06725(10) 0.31531(18) 0.0665(14) Uani 1 1 d . U . . .
Ru2 Ru 0.23509(11) 0.06640(10) 0.44603(18) 0.0678(14) Uani 1 1 d . U . . .
Ag1 Ag 0.46606(17) 0.33068(15) 0.3982(3) 0.170(2) Uani 1 1 d D U . . .
Ag2 Ag -0.0372(2) 0.3114(3) 0.3683(4) 0.345(6) Uani 1 1 d . U . . .
S3 S 0.3475(6) 0.1844(5) 0.6668(9) 0.081(4) Uani 0.75 1 d D U P . .
O7 O 0.1746(8) 0.0655(7) 0.1856(12) 0.071(6) Uani 1 1 d . U . . .
O8 O 0.2690(8) 0.0631(7) 0.5770(12) 0.070(6) Uani 1 1 d . U . . .
N3 N 0.6554(9) 0.5114(9) 0.3006(17) 0.065(6) Uani 1 1 d . U . . .
H3 H 0.6372 0.4977 0.2536 0.078 Uiso 1 1 calc R . . . .
N6 N 0.2869(9) 0.1218(8) 0.4624(16) 0.066(5) Uani 1 1 d . U . . .
H6 H 0.3041 0.1362 0.5089 0.079 Uiso 1 1 calc R . . . .
F9 F 0.2413(11) 0.2014(10) 0.6178(18) 0.124(8) Uani 0.75 1 d . U P . .
O9 O 0.3415(12) 0.1923(9) 0.5904(19) 0.083(7) Uani 0.75 1 d . U P . .
N10 N 0.2701(11) 0.0163(10) 0.3334(19) 0.083(6) Uani 1 1 d . U . . .
N7 N 0.1753(10) 0.1198(9) 0.4283(19) 0.076(5) Uani 1 1 d . U . . .
N2 N 0.6765(11) 0.5118(10) 0.4274(19) 0.075(6) Uani 1 1 d . U . . .
N11 N 0.2879(10) 0.0118(9) 0.4590(17) 0.074(5) Uani 1 1 d . U . . .
H11 H 0.3062 -0.0022 0.5057 0.089 Uiso 1 1 calc R . . . .
O11 O 0.4023(12) 0.2036(9) 0.7328(17) 0.078(6) Uani 0.75 1 d . U P . .
C19 C 0.2983(15) -0.0054(13) 0.404(2) 0.081(6) Uani 1 1 d . U . . .
C4 C 0.6454(15) 0.4938(13) 0.353(2) 0.068(6) Uani 1 1 d . U . . .
C3 C 0.6041(14) 0.4574(12) 0.345(2) 0.078(6) Uani 1 1 d . U . . .
H3A H 0.5800 0.4460 0.2931 0.093 Uiso 1 1 calc R . . . .
O10 O 0.3368(11) 0.1345(11) 0.6797(16) 0.080(8) Uani 0.75 1 d . U P . .
C11 C 0.2974(14) 0.1385(12) 0.409(2) 0.064(5) Uani 1 1 d . U . . .
F7 F 0.2946(9) 0.2669(9) 0.6559(16) 0.101(8) Uani 0.75 1 d . U P . .
C2 C 0.5951(17) 0.4388(15) 0.396(3) 0.084(6) Uani 1 1 d . U . . .
N9 N 0.0213(11) 0.2617(11) 0.3772(17) 0.087(7) Uani 1 1 d . U . . .
C6 C 0.6228(14) 0.4611(12) 0.467(2) 0.084(6) Uani 1 1 d . U . . .
H6A H 0.6133 0.4520 0.5064 0.100 Uiso 1 1 calc R . . . .
N4 N 0.4183(12) 0.2674(10) 0.3888(17) 0.090(7) Uani 1 1 d . U . . .
N8 N 0.1559(9) 0.1206(9) 0.2990(16) 0.066(5) Uani 1 1 d . U . . .
H8 H 0.1374 0.1332 0.2513 0.080 Uiso 1 1 calc R . . . .
C14 C 0.1013(13) 0.1769(12) 0.335(2) 0.075(6) Uani 1 1 d . U . . .
H14 H 0.0790 0.1895 0.2834 0.090 Uiso 1 1 calc R . . . .
C17 C 0.1227(14) 0.1734(13) 0.467(2) 0.089(6) Uani 1 1 d . U . . .
H17 H 0.1153 0.1851 0.5073 0.106 Uiso 1 1 calc R . . . .
F8 F 0.2959(11) 0.2116(10) 0.7302(19) 0.119(7) Uani 0.75 1 d . U P . .
C12 C 0.3378(13) 0.1791(11) 0.427(2) 0.069(6) Uani 1 1 d . U . . .
H12 H 0.3590 0.1928 0.4786 0.083 Uiso 1 1 calc R . . . .
C1 C 0.5559(16) 0.4038(14) 0.386(2) 0.091(7) Uani 1 1 d . U . . .
N1 N 0.5196(12) 0.3763(11) 0.3749(18) 0.102(8) Uani 1 1 d . U . . .
N5 N 0.2677(10) 0.1214(9) 0.3351(18) 0.066(5) Uani 1 1 d . U . . .
C20 C 0.3390(14) -0.0420(13) 0.422(2) 0.093(7) Uani 1 1 d . U . . .
H20 H 0.3590 -0.0566 0.4723 0.111 Uiso 1 1 calc R . . . .
C7 C 0.3839(14) 0.2357(13) 0.377(2) 0.077(7) Uani 1 1 d . U . . .
C5 C 0.6643(14) 0.4967(12) 0.485(2) 0.081(6) Uani 1 1 d . U . . .
H5 H 0.6842 0.5107 0.5364 0.097 Uiso 1 1 calc R . . . .
C16 C 0.0515(15) 0.2324(14) 0.378(2) 0.087(7) Uani 1 1 d . U . . .
C8 C 0.3428(14) 0.1960(12) 0.364(2) 0.073(6) Uani 1 1 d . U . . .
C15 C 0.0914(15) 0.1942(14) 0.390(3) 0.086(6) Uani 1 1 d . U . . .
C18 C 0.1650(14) 0.1353(12) 0.487(2) 0.084(6) Uani 1 1 d . U . . .
H18 H 0.1850 0.1215 0.5380 0.100 Uiso 1 1 calc R . . . .
C24 C 0.2836(14) 0.0027(14) 0.281(2) 0.092(7) Uani 1 1 d . U . . .
H24 H 0.2654 0.0203 0.2323 0.110 Uiso 1 1 calc R . . . .
C21 C 0.3491(16) -0.0559(15) 0.364(3) 0.103(7) Uani 1 1 d . U . . .
C10 C 0.2792(13) 0.1388(12) 0.280(2) 0.074(6) Uani 1 1 d . U . . .
H10 H 0.2592 0.1233 0.2295 0.088 Uiso 1 1 calc R . . . .
C23 C 0.3201(14) -0.0330(13) 0.287(2) 0.100(7) Uani 1 1 d . U . . .
H23 H 0.3262 -0.0424 0.2448 0.120 Uiso 1 1 calc R . . . .
N12 N 0.4194(13) -0.1329(12) 0.390(2) 0.134(9) Uani 1 1 d . U . . .
C22 C 0.3874(17) -0.0988(16) 0.379(2) 0.124(8) Uani 1 1 d . U . . .
C9 C 0.3179(13) 0.1779(11) 0.287(2) 0.077(6) Uani 1 1 d . U . . .
H9 H 0.3253 0.1893 0.2465 0.093 Uiso 1 1 calc R . . . .
C13 C 0.1451(14) 0.1390(13) 0.349(2) 0.072(5) Uani 1 1 d . U . . .
S4 S 0.3297(9) -0.0675(8) 0.6357(12) 0.087(6) Uani 0.5 1 d D U P . .
O14 O 0.2950(19) -0.0321(16) 0.636(3) 0.082(10) Uani 0.5 1 d . U P . .
O12 O 0.3630(19) -0.0534(15) 0.603(3) 0.086(9) Uani 0.5 1 d . U P . .
O13 O 0.3612(19) -0.0976(16) 0.712(3) 0.100(11) Uani 0.5 1 d . U P . .
F12 F 0.2503(17) -0.0986(13) 0.489(2) 0.104(10) Uani 0.5 1 d D U P . .
F10 F 0.3152(19) -0.1530(15) 0.567(3) 0.125(11) Uani 0.5 1 d . U P . .
C27 C 0.2881(16) 0.2207(18) 0.654(4) 0.099(6) Uani 0.75 1 d D U P . .
F11 F 0.2472(19) -0.1335(15) 0.586(2) 0.123(10) Uani 0.5 1 d . U P . .
C28 C 0.283(3) -0.112(2) 0.565(2) 0.103(8) Uani 0.5 1 d D U P . .
S2 S 0.3644(9) 0.4194(8) 0.3456(13) 0.091(6) Uiso 0.5 1 d D U P . .
F6 F 0.2867(11) 0.4048(10) 0.1999(17) 0.057(9) Uiso 0.5 1 d D U P . .
O6 O 0.3407(16) 0.4657(15) 0.363(2) 0.073(11) Uiso 0.5 1 d . U P . .
O5 O 0.402(2) 0.4390(17) 0.328(3) 0.101(13) Uiso 0.5 1 d . U P . .
O4 O 0.3940(15) 0.3870(15) 0.410(3) 0.098(10) Uiso 0.5 1 d D U P . .
C26 C 0.314(3) 0.3804(16) 0.2675(19) 0.102(9) Uiso 0.5 1 d D U P . .
F5 F 0.2766(19) 0.3719(17) 0.290(2) 0.154(15) Uiso 0.5 1 d D U P . .
F4 F 0.3363(15) 0.3449(14) 0.265(2) 0.118(13) Uiso 0.5 1 d D U P . .
S1 S 0.5910(12) 0.3176(10) 0.5879(17) 0.089(8) Uiso 0.3333 1 d D U P . .
O3 O 0.597(2) 0.3713(12) 0.580(3) 0.059(14) Uiso 0.3333 1 d D U P . .
O2 O 0.598(2) 0.307(2) 0.664(2) 0.090(16) Uiso 0.3333 1 d D U P . .
F3 F 0.642(2) 0.2270(17) 0.583(3) 0.127(17) Uiso 0.3333 1 d D U P . .
C25 C 0.6381(19) 0.2762(17) 0.578(3) 0.105(11) Uiso 0.3333 1 d D U P . .
F2 F 0.689(2) 0.2923(19) 0.623(3) 0.114(16) Uiso 0.3333 1 d D U P . .
F1 F 0.626(3) 0.287(2) 0.506(3) 0.148(18) Uiso 0.3333 1 d D U P . .
O1 O 0.5508(17) 0.2944(16) 0.520(2) 0.102(12) Uiso 0.3333 1 d D U P . .


_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
Ru1 Ru2 2.292(4) . ?
Ru1 O7 2.23(2) . ?
Ru1 N3 2.00(2) 3_445 ?
Ru1 N10 2.04(3) . ?
Ru1 N8 1.94(2) . ?
Ru1 N5 2.04(3) . ?
Ru2 O8 2.26(2) . ?
Ru2 N6 1.96(2) . ?
Ru2 N7 2.06(3) . ?
Ru2 N2 2.06(3) 3_445 ?
Ru2 N11 1.97(2) . ?
Ag1 N4 2.08(3) . ?
Ag1 N1 2.11(3) . ?
Ag1 O4 2.57(2) . ?
Ag1 O1 2.56(2) . ?
Ag2 O11 2.37(3) 8_455 ?
Ag2 N9 2.01(3) . ?
Ag2 N12 2.06(3) 3_455 ?
S3 O9 1.44(3) . ?
S3 O11 1.51(3) . ?
S3 O10 1.40(3) . ?
S3 C27 1.80(2) . ?
N3 Ru1 2.00(2) 3 ?
N3 C4 1.27(4) . ?
N6 C11 1.29(4) . ?
F9 C27 1.23(5) . ?
N10 C19 1.34(4) . ?
N10 C24 1.30(4) . ?
N7 C18 1.37(4) . ?
N7 C13 1.45(4) . ?
N2 Ru2 2.06(3) 3 ?
N2 C4 1.36(4) . ?
N2 C5 1.38(4) . ?
N11 C19 1.31(4) . ?
O11 Ag2 2.37(3) 8_556 ?
C19 C20 1.39(4) . ?
C4 C3 1.43(4) . ?
C3 C2 1.23(4) . ?
C11 C12 1.46(4) . ?
C11 N5 1.34(4) . ?
F7 C27 1.24(5) . ?
C2 C6 1.36(4) . ?
C2 C1 1.36(4) . ?
N9 C16 1.13(4) . ?
C6 C5 1.38(4) . ?
N4 C7 1.20(3) . ?
N8 C13 1.24(4) . ?
C14 C15 1.32(4) . ?
C14 C13 1.49(4) . ?
C17 C15 1.43(5) . ?
C17 C18 1.44(4) . ?
F8 C27 1.41(6) . ?
C12 C8 1.38(4) . ?
C1 N1 1.16(4) . ?
N5 C10 1.35(4) . ?
C20 C21 1.34(5) . ?
C7 C8 1.47(4) . ?
C16 C15 1.42(4) . ?
C8 C9 1.41(4) . ?
C24 C23 1.34(4) . ?
C21 C23 1.44(5) . ?
C21 C22 1.47(5) . ?
C10 C9 1.44(4) . ?
N12 Ag2 2.06(3) 3_545 ?
N12 C22 1.20(4) . ?
S4 O14 1.34(4) . ?
S4 O12 1.39(5) . ?
S4 O13 1.53(4) . ?
S4 C28 1.79(2) . ?
F12 C28 1.35(2) . ?
F10 C28 1.39(8) . ?
F11 C28 1.35(7) . ?
S2 O6 1.51(4) . ?
S2 O5 1.34(5) . ?
S2 O4 1.40(4) . ?
S2 C26 1.79(2) . ?
F6 C26 1.33(2) . ?
C26 F5 1.33(7) . ?
C26 F4 1.13(6) . ?
S1 O3 1.45(2) . ?
S1 O2 1.43(2) . ?
S1 C25 1.77(2) . ?
S1 O1 1.39(4) . ?
F3 C25 1.31(2) . ?
C25 F2 1.31(2) . ?
C25 F1 1.31(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ru1 Ru2 173.9(5) . . ?
N3 Ru1 Ru2 87.7(8) 3_445 . ?
N3 Ru1 O7 87.1(9) 3_445 . ?
N3 Ru1 N10 90.8(10) 3_445 . ?
N3 Ru1 N5 176.4(10) 3_445 . ?
N10 Ru1 Ru2 91.1(10) . . ?
N10 Ru1 O7 92.1(11) . . ?
N8 Ru1 Ru2 89.4(8) . . ?
N8 Ru1 O7 87.9(9) . . ?
N8 Ru1 N3 94.7(9) . 3_445 ?
N8 Ru1 N10 174.6(10) . . ?
N8 Ru1 N5 88.4(9) . . ?
N5 Ru1 Ru2 90.5(9) . . ?
N5 Ru1 O7 94.9(10) . . ?
N5 Ru1 N10 86.2(10) . . ?
O8 Ru2 Ru1 174.5(5) . . ?
N6 Ru2 Ru1 88.9(8) . . ?
N6 Ru2 O8 88.9(9) . . ?
N6 Ru2 N7 87.8(9) . . ?
N6 Ru2 N2 176.1(9) . 3_445 ?
N6 Ru2 N11 96.0(10) . . ?
N7 Ru2 Ru1 91.0(9) . . ?
N7 Ru2 O8 94.0(10) . . ?
N2 Ru2 Ru1 91.1(9) 3_445 . ?
N2 Ru2 O8 91.5(10) 3_445 . ?
N2 Ru2 N7 88.3(10) 3_445 . ?
N11 Ru2 Ru1 87.7(9) . . ?
N11 Ru2 O8 87.6(10) . . ?
N11 Ru2 N7 175.9(10) . . ?
N11 Ru2 N2 87.9(10) . 3_445 ?
N4 Ag1 N1 156.2(12) . . ?
N4 Ag1 O4 90.1(13) . . ?
N4 Ag1 O1 91.3(14) . . ?
N1 Ag1 O4 109.1(13) . . ?
N1 Ag1 O1 90.5(15) . . ?
O1 Ag1 O4 121.4(16) . . ?
N9 Ag2 O11 94.4(10) . 8_455 ?
N9 Ag2 N12 164.5(12) . 3_455 ?
N12 Ag2 O11 101.0(10) 3_455 8_455 ?
O9 S3 O11 113.7(17) . . ?
O9 S3 C27 98(2) . . ?
O11 S3 C27 113(2) . . ?
O10 S3 O9 113.4(18) . . ?
O10 S3 O11 111.8(18) . . ?
O10 S3 C27 106(2) . . ?
C4 N3 Ru1 126(3) . 3 ?
C11 N6 Ru2 124(3) . . ?
C19 N10 Ru1 118(3) . . ?
C24 N10 Ru1 125(3) . . ?
C24 N10 C19 117(3) . . ?
C18 N7 Ru2 123(3) . . ?
C18 N7 C13 123(3) . . ?
C13 N7 Ru2 114(2) . . ?
C4 N2 Ru2 117(3) . 3 ?
C5 N2 Ru2 122(3) . 3 ?
C5 N2 C4 120(3) . . ?
C19 N11 Ru2 126(3) . . ?
S3 O11 Ag2 139.2(15) . 8_556 ?
N10 C19 C20 122(4) . . ?
N11 C19 N10 117(4) . . ?
N11 C19 C20 121(4) . . ?
N3 C4 N2 118(4) . . ?
N3 C4 C3 129(4) . . ?
N2 C4 C3 113(4) . . ?
C2 C3 C4 130(5) . . ?
N6 C11 C12 120(4) . . ?
N6 C11 N5 120(3) . . ?
N5 C11 C12 120(3) . . ?
C3 C2 C6 115(5) . . ?
C3 C2 C1 128(5) . . ?
C6 C2 C1 116(4) . . ?
C16 N9 Ag2 176(3) . . ?
C2 C6 C5 122(4) . . ?
C7 N4 Ag1 170(3) . . ?
C13 N8 Ru1 127(3) . . ?
C15 C14 C13 124(4) . . ?
C15 C17 C18 122(4) . . ?
C8 C12 C11 114(3) . . ?
N1 C1 C2 175(4) . . ?
C1 N1 Ag1 159(3) . . ?
C11 N5 Ru1 117(3) . . ?
C10 N5 Ru1 124(3) . . ?
C10 N5 C11 119(3) . . ?
C21 C20 C19 118(4) . . ?
N4 C7 C8 178(4) . . ?
N2 C5 C6 119(3) . . ?
N9 C16 C15 172(4) . . ?
C12 C8 C7 119(4) . . ?
C12 C8 C9 130(4) . . ?
C9 C8 C7 110(3) . . ?
C14 C15 C17 118(4) . . ?
C14 C15 C16 124(4) . . ?
C17 C15 C16 118(4) . . ?
N7 C18 C17 117(4) . . ?
N10 C24 C23 128(4) . . ?
C20 C21 C23 122(4) . . ?
C20 C21 C22 117(4) . . ?
C23 C21 C22 121(4) . . ?
N5 C10 C9 128(3) . . ?
C24 C23 C21 113(4) . . ?
C22 N12 Ag2 161(3) . 3_545 ?
N12 C22 C21 177(5) . . ?
C8 C9 C10 107(3) . . ?
N7 C13 C14 114(3) . . ?
N8 C13 N7 118(4) . . ?
N8 C13 C14 127(4) . . ?
O14 S4 O12 116(3) . . ?
O14 S4 O13 115(3) . . ?
O14 S4 C28 103(4) . . ?
O12 S4 O13 114(3) . . ?
O12 S4 C28 102(4) . . ?
O13 S4 C28 105(3) . . ?
F9 C27 S3 118(3) . . ?
F9 C27 F7 122(3) . . ?
F9 C27 F8 97(4) . . ?
F7 C27 S3 115(3) . . ?
F7 C27 F8 101(4) . . ?
F8 C27 S3 96(3) . . ?
F12 C28 S4 121(4) . . ?
F12 C28 F10 108(5) . . ?
F10 C28 S4 107(4) . . ?
F11 C28 S4 113(5) . . ?
F11 C28 F12 105(5) . . ?
F11 C28 F10 102(4) . . ?
O6 S2 C26 116(3) . . ?
O5 S2 O6 102(3) . . ?
O5 S2 O4 107(3) . . ?
O5 S2 C26 111(3) . . ?
O4 S2 O6 115(2) . . ?
O4 S2 C26 106(2) . . ?
S2 O4 Ag1 114(2) . . ?
F6 C26 S2 113(3) . . ?
F5 C26 S2 102(4) . . ?
F5 C26 F6 105(5) . . ?
F4 C26 S2 109(4) . . ?
F4 C26 F6 115(5) . . ?
F4 C26 F5 113(4) . . ?
O3 S1 C25 119(3) . . ?
O2 S1 O3 110(3) . . ?
O2 S1 C25 105(3) . . ?
O1 S1 O3 114(2) . . ?
O1 S1 O2 123(3) . . ?
O1 S1 C25 84(3) . . ?
F3 C25 S1 131(5) . . ?
F3 C25 F2 105(3) . . ?
F3 C25 F1 106(3) . . ?
F2 C25 S1 109(4) . . ?
F2 C25 F1 106(3) . . ?
F1 C25 S1 99(4) . . ?
S1 O1 Ag1 131(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.695 423.7 136.1 ?
2 0.567 0.355 -0.737 3067.7 562.1 ?
3 0.500 0.500 -0.853 423.7 136.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag_2c
_audit_block_doi                 10.5517/ccdc.csd.cc25j1vm
_database_code_depnum_ccdc_archive 'CCDC 2011430'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ag_2c               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted weakly at high angle depsite synchrotron beamline. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT084_Ag_2c               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................0.38 Report
RESPONSE: Crystals diffracted weakly at high angle depsite synchrotron beamline. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT342_Ag_2c               
;
PROBLEM: Low Bond Precision on C-C Bonds ...............0.02889 Ang.
RESPONSE: Crystals diffracted weakly at high angle depsite synchrotron beamline. 
Multiple attempts were made to produce and collect better diffracting crystals 
without success.
;
_vrf_PLAT430_Ag_2c               
;
PROBLEM: Short Inter D...A Contact O9..O13      .2.69 Ang.  
RESPONSE: The missed H bonds is attributed to that the axially coordinated solvent is modoled 
as water without adding H atoms.
;
# end Validation Reply Form
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ag_2c
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.17(C216 H72 Ag12 N48 O60 Ru12), 2(C0.33 F O S0.33)'
_chemical_formula_sum            'C36.67 H12 Ag2 F2 N8 O12 Ru2 S0.67'
_chemical_formula_weight         1233.80
_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 -0.0001 0.0005 '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 -0.7793 2.7891 '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 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.1866 2.2043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.862(2)
_cell_length_b                   26.135(3)
_cell_length_c                   20.514(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.362(2)
_cell_angle_gamma                90
_cell_volume                     10110(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8448
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      11.58
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        12.448
_diffrn_reflns_theta_max         12.448
_diffrn_reflns_theta_min         0.906
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4119
_reflns_number_total             6171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.799
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.509
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1208
_refine_ls_restrained_S_all      1.510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3450
_refine_ls_wR_factor_ref         0.3826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C28-F3
 1.31 with sigma of 0.02
 C28-F2
 1.31 with sigma of 0.02
 C28-F1
 1.31 with sigma of 0.02
 S1-C28
 1.79 with sigma of 0.02
 N4-C14
 1.13 with sigma of 0.02
 N6-C26
 1.13 with sigma of 0.02
 F3-F2
 2.11 with sigma of 0.04
 F1-F2
 2.11 with sigma of 0.04
3. Others
 Fixed Sof: S2(0.16667) S1(0.33333) O13(0.16667) O10(0.33333) O14(0.33333)
 F5(0.16667) O12(0.33333) O11(0.33333) F3(0.33333) F1(0.33333) F2(0.33333)
 F4(0.33333) C29(0.16667) C28(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C3(H3), C18(H18), C27(H27), C21(H21), C12(H12), C24(H24),
 C15(H15)
;
_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
Ru1 Ru 0.78422(9) 0.500000 0.32048(8) 0.0800(6) Uani 1 2 d S T P . .
Ru2 Ru 0.66360(9) 0.500000 0.31002(8) 0.0842(6) Uani 1 2 d S T P . .
Ru3 Ru 0.54172(10) 1.000000 0.96095(8) 0.0851(7) Uani 1 2 d S T P . .
Ag1 Ag 0.500000 0.23389(7) 0.000000 0.0988(7) Uani 1 2 d S T P . .
Ag2 Ag 0.44702(13) 0.73154(8) 0.62937(10) 0.1559(9) Uani 1 1 d . . . . .
S2 S 0.2907(8) 0.500000 0.9609(7) 0.075(4) Uiso 0.3333 2 d S T P . .
O2 O 0.7897(5) 0.4476(4) 0.2501(5) 0.079(3) Uani 1 1 d . . . . .
O1 O 0.6697(5) 0.4457(4) 0.2408(5) 0.085(3) Uani 1 1 d . . . . .
O4 O 0.7800(6) 0.5546(4) 0.3905(5) 0.089(3) Uani 1 1 d . . . . .
O9 O 0.6166(9) 1.000000 0.8769(7) 0.093(4) Uani 1 2 d S T P . .
O7 O 0.4018(6) 0.9452(3) 0.9910(5) 0.088(3) Uani 1 1 d . . . . .
O5 O 0.6609(7) 0.5546(4) 0.3808(5) 0.097(3) Uani 1 1 d . . . . .
O8 O 0.4866(6) 0.9450(3) 0.9124(5) 0.090(3) Uani 1 1 d . . . . .
S1 S 0.2396(7) 0.7052(5) 0.6968(6) 0.097(3) Uiso 0.3333 1 d D . . . .
O13 O 0.2584(11) 0.500000 0.8943(10) 0.019(5) Uiso 0.3333 2 d S T P . .
O6 O 0.5448(9) 0.500000 0.2958(10) 0.132(6) Uani 1 2 d S T P . .
C1 C 0.7342(9) 0.4295(6) 0.2260(7) 0.076(4) Uani 1 1 d . . . . .
O10 O 0.2662(9) 0.6508(7) 0.6885(8) 0.036(4) Uiso 0.3333 1 d . . . . .
N2 N 0.9304(9) 0.3196(5) 0.0548(8) 0.110(5) Uani 1 1 d . . . . .
O3 O 0.9015(7) 0.500000 0.3331(8) 0.106(5) Uani 1 2 d S T P . .
C10 C 0.7176(11) 0.5720(7) 0.4049(8) 0.094(5) Uani 1 1 d . . . . .
C8 C 0.8770(11) 0.3294(6) 0.0783(10) 0.105(5) Uani 1 1 d . . . . .
C7 C 0.8074(10) 0.3419(6) 0.1040(8) 0.095(5) Uani 1 1 d . . . . .
N1 N 0.5730(10) 0.2785(8) 0.0617(9) 0.140(7) Uani 1 1 d . . . . .
C11 C 0.7118(10) 0.6105(7) 0.4542(8) 0.097(5) Uani 1 1 d . . . . .
C4 C 0.6829(10) 0.3296(6) 0.1048(8) 0.091(4) Uani 1 1 d . . . . .
C6 C 0.7458(11) 0.3168(6) 0.0793(8) 0.098(5) Uani 1 1 d . . . . .
H6 H 0.748688 0.291771 0.045840 0.118 Uiso 1 1 calc R . . . .
C2 C 0.7365(8) 0.3908(6) 0.1737(8) 0.085(4) Uani 1 1 d . . . . .
C20 C 0.3903(9) 0.8890(6) 0.8996(8) 0.088(4) Uani 1 1 d . . . . .
C9 C 0.8015(8) 0.3792(5) 0.1464(7) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.842180 0.398673 0.158695 0.096 Uiso 1 1 calc R . . . .
C5 C 0.6225(11) 0.3011(7) 0.0807(9) 0.106(5) Uani 1 1 d . . . . .
C19 C 0.4259(9) 0.9282(6) 0.9379(9) 0.098(5) Uani 1 1 d . . . . .
C3 C 0.6770(9) 0.3672(6) 0.1503(7) 0.085(4) Uani 1 1 d . . . . .
H3 H 0.631774 0.376881 0.165488 0.102 Uiso 1 1 calc R . . . .
C18 C 0.7738(13) 0.6361(7) 0.4733(8) 0.115(7) Uani 1 1 d . . . . .
H18 H 0.817445 0.626408 0.454636 0.138 Uiso 1 1 calc R . . . .
C27 C 0.3246(10) 0.8738(6) 0.9203(8) 0.102(5) Uani 1 1 d . . . . .
H27 H 0.304642 0.890082 0.956959 0.123 Uiso 1 1 calc R . . . .
C21 C 0.4187(9) 0.8649(6) 0.8502(7) 0.095(5) Uani 1 1 d . . . . .
H21 H 0.464747 0.874133 0.836569 0.114 Uiso 1 1 calc R . . . .
C12 C 0.6530(12) 0.6275(7) 0.4796(8) 0.113(6) Uani 1 1 d . . . . .
H12 H 0.609870 0.611843 0.465477 0.136 Uiso 1 1 calc R . . . .
C25 C 0.2867(11) 0.8349(7) 0.8883(10) 0.112(6) Uani 1 1 d . . . . .
O14 O 0.2856(17) 0.5539(12) 0.9915(15) 0.097(9) Uiso 0.3333 1 d . . . . .
C22 C 0.3814(13) 0.8256(7) 0.8174(10) 0.118(6) Uani 1 1 d . . . . .
N6 N 0.1648(11) 0.8036(7) 0.9240(9) 0.135(6) Uani 1 1 d D . . . .
F5 F 0.418(2) 0.500000 1.0029(18) 0.098(10) Uiso 0.3333 2 d S T P . .
N5 N 0.4432(11) 0.7798(8) 0.7197(11) 0.164(8) Uani 1 1 d . . . . .
C24 C 0.3173(12) 0.8095(7) 0.8364(10) 0.111(6) Uani 1 1 d . . . . .
H24 H 0.293702 0.781849 0.815145 0.134 Uiso 1 1 calc R . . . .
C26 C 0.2172(13) 0.8185(9) 0.9089(11) 0.135(7) Uani 1 1 d D . . . .
O12 O 0.2519(15) 0.7205(11) 0.7582(14) 0.080(7) Uiso 0.3333 1 d . . . . .
C23 C 0.4148(14) 0.8032(9) 0.7614(11) 0.143(8) Uani 1 1 d . . . . .
O11 O 0.2706(19) 0.7327(13) 0.6428(17) 0.106(10) Uiso 0.3333 1 d . . . . .
F3 F 0.1085(17) 0.6718(11) 0.7325(15) 0.123(10) Uiso 0.3333 1 d D . . . .
F1 F 0.133(2) 0.6907(15) 0.6324(19) 0.167(14) Uiso 0.3333 1 d D . . . .
N4 N 0.5336(12) 0.6928(9) 0.5784(10) 0.169(9) Uani 1 1 d D . . . .
C13 C 0.6489(15) 0.6655(10) 0.5246(10) 0.125(7) Uani 1 1 d . . . . .
C16 C 0.7735(17) 0.6740(9) 0.5174(11) 0.134(8) Uani 1 1 d . . . . .
N3 N 0.8877(15) 0.7213(9) 0.5560(11) 0.166(9) Uani 1 1 d . . . . .
C15 C 0.703(2) 0.6880(9) 0.5448(10) 0.147(11) Uani 1 1 d . . . . .
H15 H 0.699978 0.713792 0.577290 0.176 Uiso 1 1 calc R . . . .
C17 C 0.8374(19) 0.6976(11) 0.5385(13) 0.146(9) Uani 1 1 d . . . . .
F2 F 0.107(3) 0.7451(14) 0.705(2) 0.196(18) Uiso 0.3333 1 d D . . . .
C14 C 0.5837(14) 0.6804(8) 0.5562(10) 0.153(10) Uani 1 1 d D . . . .
F4 F 0.3955(14) 0.4622(10) 0.9148(12) 0.094(7) Uiso 0.3333 1 d . . . . .
C29 C 0.385(3) 0.500000 0.951(2) 0.058(12) Uiso 0.3333 2 d S T P . .
C28 C 0.1446(11) 0.7035(17) 0.6943(18) 0.14(2) Uiso 0.3333 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.280(3) . ?
Ru1 O2 1.995(9) . ?
Ru1 O2 1.995(9) 6_565 ?
Ru1 O4 2.028(9) 6_565 ?
Ru1 O4 2.028(9) . ?
Ru1 O3 2.221(14) . ?
Ru2 O1 2.013(9) . ?
Ru2 O1 2.013(9) 6_565 ?
Ru2 O5 2.037(12) 6_565 ?
Ru2 O5 2.037(12) . ?
Ru2 O6 2.252(18) . ?
Ru3 Ru3 2.272(3) 5_677 ?
Ru3 O9 2.255(13) . ?
Ru3 O7 2.028(10) 5_677 ?
Ru3 O7 2.028(10) 2_657 ?
Ru3 O8 2.023(10) 6_575 ?
Ru3 O8 2.023(10) . ?
Ag1 N2 2.238(15) 7_655 ?
Ag1 N2 2.238(15) 8_455 ?
Ag1 N1 2.185(19) . ?
Ag1 N1 2.185(18) 2_655 ?
Ag2 N5 2.244(19) . ?
Ag2 N4 2.207(19) . ?
Ag2 N3 2.23(2) 8_465 ?
S2 O13 1.48(3) . ?
S2 O14 1.55(3) . ?
S2 O14 1.55(3) 6_565 ?
S2 C29 1.79(5) . ?
O2 C1 1.241(17) . ?
O1 C1 1.329(17) . ?
O4 C10 1.30(2) . ?
O7 C19 1.270(19) . ?
O5 C10 1.25(2) . ?
O8 C19 1.343(18) . ?
S1 O10 1.52(2) . ?
S1 O12 1.34(3) . ?
S1 O11 1.45(4) . ?
S1 C28 1.791(19) . ?
C1 C2 1.48(2) . ?
N2 C8 1.16(2) . ?
C10 C11 1.43(2) . ?
C8 C7 1.46(3) . ?
C7 C6 1.42(2) . ?
C7 C9 1.31(2) . ?
N1 C5 1.16(2) . ?
C11 C18 1.40(3) . ?
C11 C12 1.31(2) . ?
C4 C6 1.35(2) . ?
C4 C5 1.44(3) . ?
C4 C3 1.36(2) . ?
C2 C9 1.39(2) . ?
C2 C3 1.36(2) . ?
C20 C19 1.45(2) . ?
C20 C27 1.38(2) . ?
C20 C21 1.32(2) . ?
C18 C16 1.34(3) . ?
C27 C25 1.40(2) . ?
C21 C22 1.41(2) . ?
C12 C13 1.36(3) . ?
C25 C24 1.39(3) . ?
C25 C26 1.45(3) . ?
C22 C24 1.35(3) . ?
C22 C23 1.44(3) . ?
N6 C26 1.115(17) . ?
F5 C29 1.23(5) . ?
N5 C23 1.19(3) . ?
F3 C28 1.338(19) . ?
F1 C28 1.32(2) . ?
N4 C14 1.107(18) . ?
C13 C15 1.24(3) . ?
C13 C14 1.46(3) . ?
C16 C15 1.50(4) . ?
C16 C17 1.41(4) . ?
N3 C17 1.18(3) . ?
F2 C28 1.316(19) . ?
F4 C29 1.25(4) . ?

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
O2 Ru1 Ru2 90.1(3) . . ?
O2 Ru1 Ru2 90.1(3) 6_565 . ?
O2 Ru1 O2 86.7(6) . 6_565 ?
O2 Ru1 O4 178.5(4) . . ?
O2 Ru1 O4 91.9(4) 6_565 . ?
O2 Ru1 O4 91.9(4) . 6_565 ?
O2 Ru1 O4 178.5(4) 6_565 6_565 ?
O2 Ru1 O3 90.9(4) 6_565 . ?
O2 Ru1 O3 90.9(4) . . ?
O4 Ru1 Ru2 90.6(3) 6_565 . ?
O4 Ru1 Ru2 90.6(3) . . ?
O4 Ru1 O4 89.4(6) . 6_565 ?
O4 Ru1 O3 88.5(4) . . ?
O4 Ru1 O3 88.5(4) 6_565 . ?
O3 Ru1 Ru2 178.7(4) . . ?
O1 Ru2 Ru1 89.6(3) 6_565 . ?
O1 Ru2 Ru1 89.6(3) . . ?
O1 Ru2 O1 89.7(6) . 6_565 ?
O1 Ru2 O5 178.1(5) . . ?
O1 Ru2 O5 178.1(5) 6_565 6_565 ?
O1 Ru2 O5 90.6(4) 6_565 . ?
O1 Ru2 O5 90.6(4) . 6_565 ?
O1 Ru2 O6 89.0(5) 6_565 . ?
O1 Ru2 O6 89.0(5) . . ?
O5 Ru2 Ru1 88.5(4) . . ?
O5 Ru2 Ru1 88.5(4) 6_565 . ?
O5 Ru2 O5 88.9(6) 6_565 . ?
O5 Ru2 O6 92.9(5) 6_565 . ?
O5 Ru2 O6 92.9(5) . . ?
O6 Ru2 Ru1 178.0(5) . . ?
O9 Ru3 Ru3 174.9(5) . 5_677 ?
O7 Ru3 Ru3 91.2(3) 2_657 5_677 ?
O7 Ru3 Ru3 91.2(3) 5_677 5_677 ?
O7 Ru3 O9 92.3(4) 5_677 . ?
O7 Ru3 O9 92.3(4) 2_657 . ?
O7 Ru3 O7 90.0(6) 5_677 2_657 ?
O8 Ru3 Ru3 89.5(3) . 5_677 ?
O8 Ru3 Ru3 89.5(3) 6_575 5_677 ?
O8 Ru3 O9 87.0(4) . . ?
O8 Ru3 O9 87.0(4) 6_575 . ?
O8 Ru3 O7 89.7(4) . 2_657 ?
O8 Ru3 O7 89.7(4) 6_575 5_677 ?
O8 Ru3 O7 179.2(4) . 5_677 ?
O8 Ru3 O7 179.2(4) 6_575 2_657 ?
O8 Ru3 O8 90.6(6) . 6_575 ?
N2 Ag1 N2 102.7(8) 8_455 7_655 ?
N1 Ag1 N2 114.3(6) . 8_455 ?
N1 Ag1 N2 104.8(7) 2_655 8_455 ?
N1 Ag1 N2 114.3(6) 2_655 7_655 ?
N1 Ag1 N2 104.8(7) . 7_655 ?
N1 Ag1 N1 115.5(12) . 2_655 ?
N4 Ag2 N5 133.5(8) . . ?
N4 Ag2 N3 107.4(9) . 8_465 ?
N3 Ag2 N5 102.8(9) 8_465 . ?
O13 S2 O14 110.3(13) . . ?
O13 S2 O14 110.3(13) . 6_565 ?
O13 S2 C29 106(2) . . ?
O14 S2 O14 131(2) . 6_565 ?
O14 S2 C29 96.8(15) . . ?
O14 S2 C29 96.8(15) 6_565 . ?
C1 O2 Ru1 119.4(9) . . ?
C1 O1 Ru2 117.0(10) . . ?
C10 O4 Ru1 117.2(11) . . ?
C19 O7 Ru3 118.0(10) . 5_677 ?
C10 O5 Ru2 120.0(10) . . ?
C19 O8 Ru3 118.3(10) . . ?
O10 S1 C28 107.8(18) . . ?
O12 S1 O10 109.6(16) . . ?
O12 S1 O11 120(2) . . ?
O12 S1 C28 101(2) . . ?
O11 S1 O10 103.7(18) . . ?
O11 S1 C28 114(2) . . ?
O2 C1 O1 123.8(13) . . ?
O2 C1 C2 120.8(13) . . ?
O1 C1 C2 115.3(15) . . ?
C8 N2 Ag1 151.1(14) . 7_655 ?
O4 C10 C11 119.3(18) . . ?
O5 C10 O4 123.5(16) . . ?
O5 C10 C11 117.0(16) . . ?
N2 C8 C7 176(2) . . ?
C6 C7 C8 120.1(16) . . ?
C9 C7 C8 119.8(17) . . ?
C9 C7 C6 119.9(16) . . ?
C5 N1 Ag1 162.6(15) . . ?
C18 C11 C10 117.2(17) . . ?
C12 C11 C10 127(2) . . ?
C12 C11 C18 115.9(18) . . ?
C6 C4 C5 115.7(16) . . ?
C6 C4 C3 122.0(17) . . ?
C3 C4 C5 122.3(16) . . ?
C4 C6 C7 117.8(16) . . ?
C9 C2 C1 118.8(14) . . ?
C3 C2 C1 122.0(14) . . ?
C3 C2 C9 119.2(15) . . ?
C27 C20 C19 116.5(14) . . ?
C21 C20 C19 124.4(16) . . ?
C21 C20 C27 118.9(16) . . ?
C7 C9 C2 121.1(16) . . ?
N1 C5 C4 179(2) . . ?
O7 C19 O8 123.0(15) . . ?
O7 C19 C20 122.8(14) . . ?
O8 C19 C20 114.1(15) . . ?
C2 C3 C4 119.4(16) . . ?
C16 C18 C11 122(2) . . ?
C20 C27 C25 121.3(16) . . ?
C20 C21 C22 120.6(17) . . ?
C11 C12 C13 125(2) . . ?
C27 C25 C26 122(2) . . ?
C24 C25 C27 119.3(19) . . ?
C24 C25 C26 118(2) . . ?
C21 C22 C23 117(2) . . ?
C24 C22 C21 122.0(18) . . ?
C24 C22 C23 121(2) . . ?
C23 N5 Ag2 155(2) . . ?
C22 C24 C25 117.8(18) . . ?
N6 C26 C25 177(3) . . ?
N5 C23 C22 172(3) . . ?
C14 N4 Ag2 168(2) . . ?
C12 C13 C14 124(3) . . ?
C15 C13 C12 121(2) . . ?
C15 C13 C14 115(2) . . ?
C18 C16 C15 117(3) . . ?
C18 C16 C17 121(3) . . ?
C17 C16 C15 122(2) . . ?
C17 N3 Ag2 152(2) . 8_565 ?
C13 C15 C16 119(2) . . ?
N3 C17 C16 174(3) . . ?
N4 C14 C13 177(3) . . ?
F5 C29 S2 112(4) . . ?
F5 C29 F4 115(3) . . ?
F5 C29 F4 115(3) . 6_565 ?
F4 C29 S2 104(3) 6_565 . ?
F4 C29 S2 104(3) . . ?
F4 C29 F4 104(4) 6_565 . ?
F3 C28 S1 121(3) . . ?
F1 C28 S1 100(3) . . ?
F1 C28 F3 109(4) . . ?
F2 C28 S1 121(4) . . ?
F2 C28 F3 98(2) . . ?
F2 C28 F1 107(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 -0.108 0.000 -0.169 1977.4 258.9 ?
2 -0.734 0.500 -0.246 1977.4 258.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
