#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:31:43 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704817.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_7704817
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         '0.5(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_name_common            Ag_2e
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25j1xp
_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                 94.558(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1459(16)
_cell_length_b                   23.537(4)
_cell_length_c                   11.6244(16)
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.52
_cell_volume                     3039.9(8)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.0
_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_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_standards_number         0
_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_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_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
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.129
_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_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0715
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2299
_reflns_number_total             3190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02233k2.cif
_cod_data_source_block           Ag_2e
_cod_depositor_comments
'Adding full bibliography for 7704814--7704819.cif.'
_cod_original_cell_volume        3040.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704817
_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. 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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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
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_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_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) . . . . ?
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 ?
