#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:31:43 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704819.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704819
loop_
_publ_author_name
'Gao, Wen-Yang'
'Van Trieste Iii, Gerard Pierre'
'Powers, David C.'
_publ_section_title
;
 Synthesis of atomically precise single-crystalline Ru₂-based
 coordination polymers.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16077
_journal_page_last               16081
_journal_paper_doi               10.1039/d0dt02233k
_journal_volume                  49
_journal_year                    2020
_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_name_common            Ag_2c
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc25j1vm
_audit_creation_date             2020-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   18.862(2)
_cell_length_b                   26.135(3)
_cell_length_c                   20.514(2)
_cell_measurement_reflns_used    8448
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      11.58
_cell_measurement_theta_min      2.23
_cell_volume                     10109.7(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      110.15
_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_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_source                   synchrotron
_diffrn_standards_number         0
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.216
_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
_refine_diff_density_max         2.799
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.230
_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_restrained_S_all      1.510
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1208
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4119
_reflns_number_total             6171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02233k2.cif
_cod_data_source_block           Ag_2c
_cod_depositor_comments
'Adding full bibliography for 7704814--7704819.cif.'
_cod_original_cell_volume        10110(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7704819
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12556160 2020
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) . . ?
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_
_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 ?
