#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035282.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_7035282
loop_
_publ_author_name
'Bitzer, Mario J.'
'Pöthig, Alexander'
'Jandl, Christian'
'Kühn, Fritz E'
'Baratta, Walter'
_publ_section_title
;
 Ru-Ag and Ru-Au dicarbene complexes from an abnormal carbene ruthenium
 system.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11686
_journal_page_last               11689
_journal_paper_doi               10.1039/c5dt01914a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C104 H104 Ag2 Br2 N8 O4 P4 Ru2'
_chemical_formula_sum            'C104 H104 Ag2 Br2 N8 O4 P4 Ru2'
_chemical_formula_weight         2231.5957
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5519(5)
_cell_length_b                   28.3440(7)
_cell_length_c                   21.9816(9)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      2.2250
_cell_volume                     10617.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2013 (Sheldrick, 2013), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            166767
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.227
_platon_squeeze_details
;
The unit cell contains 4 molecules of diethyl ether on a special position which 
were treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.750
_refine_diff_density_min         -3.440
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0554
_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)+(0.1087P)²+116.4003P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                8899
_reflns_number_total             9736
_reflns_threshold_expression     i>2σ(i)
_cod_data_source_file            c5dt01914a2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7035282--7035283.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7035282
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 -x,-y,-z
4 1/2+x,-y,z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2+y,1/2-z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag Uani 0.25000 0.34818(2) 0.00000 1.000 0.0218(2) d STP
Ag2 Ag Uani 0.25000 0.23806(2) 0.00000 1.000 0.0405(2) d STP
Ru1 Ru Uani 0.52695(2) 0.35114(2) 0.23490(2) 1.000 0.0183(1) d .
Br1 Br Uani 0.13223(5) 0.23012(5) 0.03524(5) 1.000 0.0844(4) d .
P1 P Uani 0.53618(7) 0.31426(4) 0.14384(6) 1.000 0.0194(3) d .
P2 P Uani 0.48403(7) 0.28961(5) 0.27847(6) 1.000 0.0253(4) d .
O1 O Uani 0.65814(18) 0.36246(12) 0.26802(16) 1.000 0.0241(10) d .
O2 O Uani 0.58350(19) 0.41413(11) 0.20720(15) 1.000 0.0228(9) d .
N1 N Uani 0.3878(2) 0.34072(15) 0.12365(18) 1.000 0.0197(11) d .
N2 N Uani 0.2954(2) 0.38572(14) 0.13520(19) 1.000 0.0212(11) d .
N3 N Uani 0.4504(3) 0.36045(18) 0.3433(2) 1.000 0.0330(14) d .
N4 N Uani 0.5239(3) 0.42146(18) 0.3495(2) 1.000 0.0338(14) d .
C1 C Uani 0.3151(3) 0.35609(16) 0.0936(2) 1.000 0.0212(12) d .
C2 C Uani 0.4157(3) 0.36071(17) 0.1841(2) 1.000 0.0222(12) d .
C3 C Uani 0.3549(3) 0.38879(18) 0.1903(2) 1.000 0.0224(14) d .
C4 C Uani 0.4335(3) 0.30579(17) 0.0998(2) 1.000 0.0223(12) d .
C5 C Uani 0.2224(3) 0.41110(17) 0.1264(2) 1.000 0.0214(12) d .
C6 C Uani 0.2196(3) 0.45803(19) 0.1066(3) 1.000 0.0310(16) d .
C7 C Uani 0.1500(3) 0.48276(19) 0.1024(3) 1.000 0.0351(17) d .
C8 C Uani 0.0854(3) 0.46215(19) 0.1171(2) 1.000 0.0287(16) d .
C9 C Uani 0.0903(3) 0.41547(19) 0.1366(3) 1.000 0.0302(16) d .
C10 C Uani 0.1592(3) 0.38927(18) 0.1422(3) 1.000 0.0274(14) d .
C11 C Uani 0.2902(4) 0.4814(2) 0.0916(4) 1.000 0.052(2) d .
C12 C Uani 0.0124(3) 0.4910(2) 0.1148(3) 1.000 0.0396(19) d .
C13 C Uani 0.1654(3) 0.3394(2) 0.1663(4) 1.000 0.0420(19) d .
C14 C Uani 0.5786(3) 0.34955(16) 0.0910(2) 1.000 0.0228(12) d .
C15 C Uani 0.5329(3) 0.38214(18) 0.0505(2) 1.000 0.0285(17) d .
C16 C Uani 0.5676(4) 0.4103(2) 0.0131(3) 1.000 0.0368(19) d .
C17 C Uani 0.6471(4) 0.4070(2) 0.0167(3) 1.000 0.0389(19) d .
C18 C Uani 0.6929(3) 0.3755(2) 0.0577(3) 1.000 0.0352(17) d .
C19 C Uani 0.6593(3) 0.34676(19) 0.0946(2) 1.000 0.0295(17) d .
C20 C Uani 0.5820(3) 0.25700(18) 0.1401(3) 1.000 0.0266(14) d .
C21 C Uani 0.5615(3) 0.2286(2) 0.0881(3) 1.000 0.0385(17) d .
C22 C Uani 0.5988(4) 0.1853(2) 0.0871(4) 1.000 0.053(2) d .
C23 C Uani 0.6563(4) 0.1709(2) 0.1387(4) 1.000 0.052(2) d .
C24 C Uani 0.6770(3) 0.1996(2) 0.1906(3) 1.000 0.0428(19) d .
C25 C Uani 0.6404(3) 0.24226(19) 0.1915(3) 1.000 0.0300(16) d .
C26 C Uani 0.5012(3) 0.38250(19) 0.3136(2) 1.000 0.0267(14) d .
C27 C Uani 0.4435(4) 0.3848(3) 0.3962(3) 1.000 0.0451(19) d .
C28 C Uani 0.4878(4) 0.4230(3) 0.4000(3) 1.000 0.049(2) d .
C29 C Uani 0.4146(3) 0.3155(2) 0.3208(3) 1.000 0.0345(16) d .
C30 C Uani 0.5796(3) 0.4562(2) 0.3408(3) 1.000 0.0342(17) d .
C31 C Uani 0.5541(4) 0.4950(2) 0.3017(3) 1.000 0.0376(17) d .
C32 C Uani 0.6099(4) 0.5275(2) 0.2932(3) 1.000 0.046(2) d .
C33 C Uani 0.6884(4) 0.5227(2) 0.3224(3) 1.000 0.049(2) d .
C34 C Uani 0.7111(4) 0.4850(3) 0.3625(3) 1.000 0.051(2) d .
C35 C Uani 0.6585(4) 0.4510(2) 0.3726(3) 1.000 0.0393(19) d .
C36 C Uani 0.4691(4) 0.4995(3) 0.2682(3) 1.000 0.052(2) d .
C37 C Uani 0.7481(5) 0.5565(3) 0.3082(5) 1.000 0.073(3) d .
C38 C Uani 0.6842(4) 0.4092(3) 0.4143(3) 1.000 0.053(2) d .
C39 C Uani 0.4286(3) 0.2411(2) 0.2346(3) 1.000 0.0343(17) d .
C40 C Uani 0.3484(4) 0.2468(3) 0.2047(3) 1.000 0.0473(19) d .
C41 C Uani 0.3093(5) 0.2117(3) 0.1656(3) 1.000 0.064(3) d .
C42 C Uani 0.3475(6) 0.1722(4) 0.1554(4) 1.000 0.079(4) d .
C43 C Uani 0.4264(6) 0.1656(3) 0.1839(4) 1.000 0.070(3) d .
C44 C Uani 0.4672(4) 0.2002(2) 0.2238(3) 1.000 0.046(2) d .
C45 C Uani 0.5526(3) 0.26051(18) 0.3431(2) 1.000 0.0265(16) d .
C46 C Uani 0.5249(3) 0.2282(2) 0.3808(3) 1.000 0.0371(17) d .
C47 C Uani 0.5762(4) 0.2088(2) 0.4328(3) 1.000 0.0447(19) d .
C48 C Uani 0.6541(4) 0.2214(3) 0.4471(3) 1.000 0.0499(19) d .
C49 C Uani 0.6824(3) 0.2534(2) 0.4101(3) 1.000 0.044(2) d .
C50 C Uani 0.6311(3) 0.2730(2) 0.3580(3) 1.000 0.0328(17) d .
C51 C Uani 0.6511(3) 0.39994(17) 0.2357(2) 1.000 0.0226(12) d .
C52 C Uani 0.7239(3) 0.4260(2) 0.2288(3) 1.000 0.0351(17) d .
H3 H Uiso 0.35330 0.40730 0.22590 1.000 0.0270 c RU
H4A H Uiso 0.42850 0.31050 0.05440 1.000 0.0270 c RU
H4B H Uiso 0.41540 0.27360 0.10650 1.000 0.0270 c RU
H7 H Uiso 0.14690 0.51470 0.08900 1.000 0.0420 c RU
H9 H Uiso 0.04590 0.40100 0.14650 1.000 0.0360 c RU
H11A H Uiso 0.30340 0.46530 0.05610 1.000 0.0780 c RU
H11B H Uiso 0.33470 0.47950 0.12820 1.000 0.0780 c RU
H11C H Uiso 0.27810 0.51450 0.08090 1.000 0.0780 c RU
H12A H Uiso -0.00830 0.50290 0.07220 1.000 0.0590 c RU
H12B H Uiso 0.02540 0.51770 0.14390 1.000 0.0590 c RU
H12C H Uiso -0.02730 0.47120 0.12700 1.000 0.0590 c RU
H13A H Uiso 0.16200 0.31750 0.13120 1.000 0.0630 c RU
H13B H Uiso 0.12240 0.33310 0.18650 1.000 0.0630 c RU
H13C H Uiso 0.21570 0.33510 0.19670 1.000 0.0630 c RU
H15 H Uiso 0.47840 0.38500 0.04860 1.000 0.0340 c RU
H16 H Uiso 0.53640 0.43210 -0.01510 1.000 0.0440 c RU
H17 H Uiso 0.67030 0.42650 -0.00920 1.000 0.0470 c RU
H18 H Uiso 0.74770 0.37370 0.06040 1.000 0.0420 c RU
H19 H Uiso 0.69090 0.32500 0.12250 1.000 0.0350 c RU
H21 H Uiso 0.52180 0.23840 0.05290 1.000 0.0460 c RU
H22 H Uiso 0.58490 0.16580 0.05100 1.000 0.0640 c RU
H23 H Uiso 0.68130 0.14120 0.13820 1.000 0.0630 c RU
H24 H Uiso 0.71670 0.18980 0.22590 1.000 0.0510 c RU
H25 H Uiso 0.65500 0.26190 0.22740 1.000 0.0360 c RU
H27 H Uiso 0.41290 0.37570 0.42450 1.000 0.0540 c RU
H28 H Uiso 0.49390 0.44700 0.43100 1.000 0.0590 c RU
H29A H Uiso 0.36220 0.32020 0.29240 1.000 0.0410 c RU
H29B H Uiso 0.40930 0.29520 0.35620 1.000 0.0410 c RU
H32 H Uiso 0.59360 0.55380 0.26640 1.000 0.0560 c RU
H34 H Uiso 0.76470 0.48220 0.38400 1.000 0.0610 c RU
H36A H Uiso 0.45920 0.53130 0.25060 1.000 0.0780 c RU
H36B H Uiso 0.43630 0.49400 0.29780 1.000 0.0780 c RU
H36C H Uiso 0.45640 0.47620 0.23430 1.000 0.0780 c RU
H37A H Uiso 0.77870 0.54060 0.28240 1.000 0.1100 c RU
H37B H Uiso 0.78330 0.56700 0.34750 1.000 0.1100 c RU
H37C H Uiso 0.72120 0.58380 0.28550 1.000 0.1100 c RU
H38A H Uiso 0.66820 0.38010 0.39060 1.000 0.0790 c RU
H38B H Uiso 0.65980 0.41050 0.45000 1.000 0.0790 c RU
H38C H Uiso 0.74140 0.40960 0.42960 1.000 0.0790 c RU
H40 H Uiso 0.32140 0.27470 0.21140 1.000 0.0570 c RU
H41 H Uiso 0.25520 0.21540 0.14590 1.000 0.0760 c RU
H42 H Uiso 0.32000 0.14850 0.12820 1.000 0.0950 c RU
H43 H Uiso 0.45250 0.13770 0.17620 1.000 0.0830 c RU
H44 H Uiso 0.52110 0.19590 0.24360 1.000 0.0550 c RU
H46 H Uiso 0.47100 0.21950 0.37080 1.000 0.0440 c RU
H47 H Uiso 0.55750 0.18680 0.45840 1.000 0.0540 c RU
H48 H Uiso 0.68890 0.20810 0.48280 1.000 0.0600 c RU
H49 H Uiso 0.73630 0.26190 0.42030 1.000 0.0530 c RU
H50 H Uiso 0.65010 0.29510 0.33250 1.000 0.0390 c RU
H52A H Uiso 0.74270 0.41240 0.19410 1.000 0.0530 c RU
H52B H Uiso 0.76490 0.42320 0.26770 1.000 0.0530 c RU
H52C H Uiso 0.71130 0.45940 0.22020 1.000 0.0530 c RU
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'
Br Br -0.2901 2.4595 ' 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'
P P 0.1023 0.0942 ' 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'
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_3
_geom_angle_publ_flag
Ag2 Ag1 C1 96.09(12) . yes
Ag2 Ag1 C1 96.09(12) 2_555 yes
C1 Ag1 C1 167.82(18) 2_555 yes
Ag1 Ag2 Br1 95.41(4) . yes
Ag1 Ag2 Br1 95.41(4) 2_555 yes
Br1 Ag2 Br1 169.17(6) 2_555 yes
P1 Ru1 P2 96.96(5) . yes
P1 Ru1 O1 93.78(9) . yes
P1 Ru1 O2 89.85(9) . yes
P1 Ru1 C2 80.81(14) . yes
P1 Ru1 C26 171.69(15) . yes
P1 Ru1 C51 90.81(11) . yes
P2 Ru1 O1 113.50(9) . yes
P2 Ru1 O2 170.24(9) . yes
P2 Ru1 C2 87.75(14) . yes
P2 Ru1 C26 79.21(15) . yes
P2 Ru1 C51 142.84(11) . yes
O1 Ru1 O2 58.83(12) . yes
O1 Ru1 C2 158.63(16) . yes
O1 Ru1 C26 94.51(17) . yes
O1 Ru1 C51 29.45(14) . yes
O2 Ru1 C2 100.28(16) . yes
O2 Ru1 C26 94.90(17) . yes
O2 Ru1 C51 29.43(14) . yes
C2 Ru1 C26 91.62(19) . yes
C2 Ru1 C51 129.40(17) . yes
C26 Ru1 C51 96.68(18) . yes
Ru1 P1 C4 104.61(16) . yes
Ru1 P1 C14 115.50(15) . yes
Ru1 P1 C20 124.7(2) . yes
C4 P1 C14 103.5(2) . yes
C4 P1 C20 104.3(2) . yes
C14 P1 C20 102.0(2) . yes
Ru1 P2 C29 103.82(19) . yes
Ru1 P2 C39 124.1(2) . yes
Ru1 P2 C45 117.72(18) . yes
C29 P2 C39 103.5(3) . yes
C29 P2 C45 100.3(3) . yes
C39 P2 C45 103.9(3) . yes
Ru1 O1 C51 89.1(3) . yes
Ru1 O2 C51 92.1(3) . yes
C1 N1 C2 113.6(4) . yes
C1 N1 C4 125.4(4) . yes
C2 N1 C4 121.0(4) . yes
C1 N2 C3 111.5(4) . yes
C1 N2 C5 125.8(4) . yes
C3 N2 C5 122.7(4) . yes
C26 N3 C27 111.7(5) . yes
C26 N3 C29 120.9(5) . yes
C27 N3 C29 127.3(5) . yes
C26 N4 C28 111.0(5) . yes
C26 N4 C30 126.5(5) . yes
C28 N4 C30 122.4(5) . yes
Ag1 C1 N1 131.6(3) . yes
Ag1 C1 N2 124.1(4) . yes
N1 C1 N2 103.5(4) . yes
Ru1 C2 N1 122.3(3) . yes
Ru1 C2 C3 134.3(3) . yes
N1 C2 C3 102.9(4) . yes
N2 C3 C2 108.5(4) . yes
P1 C4 N1 106.1(3) . yes
N2 C5 C6 118.7(5) . yes
N2 C5 C10 118.9(4) . yes
C6 C5 C10 122.2(5) . no
C5 C6 C7 117.7(5) . no
C5 C6 C11 121.1(5) . no
C7 C6 C11 121.2(5) . no
C6 C7 C8 121.9(5) . no
C7 C8 C9 118.8(5) . no
C7 C8 C12 120.0(5) . no
C9 C8 C12 121.1(5) . no
C8 C9 C10 121.5(5) . no
C5 C10 C9 117.9(5) . no
C5 C10 C13 120.9(5) . no
C9 C10 C13 121.2(5) . no
P1 C14 C15 120.7(4) . yes
P1 C14 C19 119.7(3) . yes
C15 C14 C19 119.5(4) . no
C14 C15 C16 119.5(5) . no
C15 C16 C17 120.5(6) . no
C16 C17 C18 120.2(6) . no
C17 C18 C19 120.1(5) . no
C14 C19 C18 120.2(5) . no
P1 C20 C21 122.0(5) . yes
P1 C20 C25 118.5(4) . yes
C21 C20 C25 119.6(5) . no
C20 C21 C22 119.9(6) . no
C21 C22 C23 119.9(7) . no
C22 C23 C24 120.0(6) . no
C23 C24 C25 120.1(6) . no
C20 C25 C24 120.5(6) . no
Ru1 C26 N3 119.6(4) . yes
Ru1 C26 N4 137.3(4) . yes
N3 C26 N4 103.1(4) . yes
N3 C27 C28 107.0(6) . yes
N4 C28 C27 107.1(6) . yes
P2 C29 N3 103.6(4) . yes
N4 C30 C31 119.6(5) . yes
N4 C30 C35 119.1(5) . yes
C31 C30 C35 121.4(5) . no
C30 C31 C32 118.1(6) . no
C30 C31 C36 120.1(6) . no
C32 C31 C36 121.8(6) . no
C31 C32 C33 122.0(6) . no
C32 C33 C34 118.4(6) . no
C32 C33 C37 120.5(6) . no
C34 C33 C37 121.0(7) . no
C33 C34 C35 122.5(6) . no
C30 C35 C34 117.6(6) . no
C30 C35 C38 120.3(6) . no
C34 C35 C38 122.1(6) . no
P2 C39 C40 120.4(5) . yes
P2 C39 C44 119.9(5) . yes
C40 C39 C44 119.2(6) . no
C39 C40 C41 119.8(7) . no
C40 C41 C42 120.4(8) . no
C41 C42 C43 121.2(9) . no
C42 C43 C44 119.7(8) . no
C39 C44 C43 119.7(7) . no
P2 C45 C46 120.0(4) . yes
P2 C45 C50 120.2(4) . yes
C46 C45 C50 119.7(5) . no
C45 C46 C47 119.9(5) . no
C46 C47 C48 119.9(6) . no
C47 C48 C49 120.8(6) . no
C48 C49 C50 119.4(5) . no
C45 C50 C49 120.3(5) . no
Ru1 C51 O1 61.5(3) . yes
Ru1 C51 O2 58.5(2) . yes
Ru1 C51 C52 173.3(4) . yes
O1 C51 O2 119.8(5) . yes
O1 C51 C52 119.6(5) . yes
O2 C51 C52 120.5(4) . yes
N2 C3 H3 126.00 . no
C2 C3 H3 126.00 . no
P1 C4 H4A 111.00 . no
P1 C4 H4B 110.00 . no
N1 C4 H4A 110.00 . no
N1 C4 H4B 111.00 . no
H4A C4 H4B 109.00 . no
C6 C7 H7 119.00 . no
C8 C7 H7 119.00 . no
C8 C9 H9 119.00 . no
C10 C9 H9 119.00 . no
C6 C11 H11A 109.00 . no
C6 C11 H11B 109.00 . no
C6 C11 H11C 109.00 . no
H11A C11 H11B 110.00 . no
H11A C11 H11C 110.00 . no
H11B C11 H11C 110.00 . no
C8 C12 H12A 110.00 . no
C8 C12 H12B 109.00 . no
C8 C12 H12C 109.00 . no
H12A C12 H12B 109.00 . no
H12A C12 H12C 109.00 . no
H12B C12 H12C 109.00 . no
C10 C13 H13A 109.00 . no
C10 C13 H13B 109.00 . no
C10 C13 H13C 110.00 . no
H13A C13 H13B 109.00 . no
H13A C13 H13C 109.00 . no
H13B C13 H13C 110.00 . no
C14 C15 H15 120.00 . no
C16 C15 H15 120.00 . no
C15 C16 H16 120.00 . no
C17 C16 H16 120.00 . no
C16 C17 H17 120.00 . no
C18 C17 H17 120.00 . no
C17 C18 H18 120.00 . no
C19 C18 H18 120.00 . no
C14 C19 H19 120.00 . no
C18 C19 H19 120.00 . no
C20 C21 H21 120.00 . no
C22 C21 H21 120.00 . no
C21 C22 H22 120.00 . no
C23 C22 H22 120.00 . no
C22 C23 H23 120.00 . no
C24 C23 H23 120.00 . no
C23 C24 H24 120.00 . no
C25 C24 H24 120.00 . no
C20 C25 H25 120.00 . no
C24 C25 H25 120.00 . no
N3 C27 H27 126.00 . no
C28 C27 H27 127.00 . no
N4 C28 H28 126.00 . no
C27 C28 H28 126.00 . no
P2 C29 H29A 111.00 . no
P2 C29 H29B 111.00 . no
N3 C29 H29A 111.00 . no
N3 C29 H29B 111.00 . no
H29A C29 H29B 109.00 . no
C31 C32 H32 119.00 . no
C33 C32 H32 119.00 . no
C33 C34 H34 119.00 . no
C35 C34 H34 119.00 . no
C31 C36 H36A 109.00 . no
C31 C36 H36B 109.00 . no
C31 C36 H36C 109.00 . no
H36A C36 H36B 109.00 . no
H36A C36 H36C 109.00 . no
H36B C36 H36C 110.00 . no
C33 C37 H37A 109.00 . no
C33 C37 H37B 109.00 . no
C33 C37 H37C 110.00 . no
H37A C37 H37B 109.00 . no
H37A C37 H37C 109.00 . no
H37B C37 H37C 110.00 . no
C35 C38 H38A 110.00 . no
C35 C38 H38B 110.00 . no
C35 C38 H38C 110.00 . no
H38A C38 H38B 109.00 . no
H38A C38 H38C 109.00 . no
H38B C38 H38C 109.00 . no
C39 C40 H40 120.00 . no
C41 C40 H40 120.00 . no
C40 C41 H41 120.00 . no
C42 C41 H41 120.00 . no
C41 C42 H42 120.00 . no
C43 C42 H42 119.00 . no
C42 C43 H43 120.00 . no
C44 C43 H43 120.00 . no
C39 C44 H44 120.00 . no
C43 C44 H44 120.00 . no
C45 C46 H46 120.00 . no
C47 C46 H46 120.00 . no
C46 C47 H47 120.00 . no
C48 C47 H47 120.00 . no
C47 C48 H48 120.00 . no
C49 C48 H48 120.00 . no
C48 C49 H49 120.00 . no
C50 C49 H49 120.00 . no
C45 C50 H50 120.00 . no
C49 C50 H50 120.00 . no
C51 C52 H52A 110.00 . no
C51 C52 H52B 110.00 . no
C51 C52 H52C 109.00 . no
H52A C52 H52B 109.00 . no
H52A C52 H52C 109.00 . no
H52B C52 H52C 109.00 . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.1212(8) . yes
Ag1 C1 2.113(4) . yes
Ag1 C1 2.113(4) 2_555 yes
Ag2 Br1 2.3856(9) . yes
Ag2 Br1 2.3856(9) 2_555 yes
Ru1 P1 2.2980(13) . yes
Ru1 P2 2.2073(15) . yes
Ru1 O1 2.265(3) . yes
Ru1 O2 2.198(3) . yes
Ru1 C2 2.022(5) . yes
Ru1 C26 2.089(5) . yes
P1 C4 1.846(5) . yes
P1 C14 1.822(5) . yes
P1 C20 1.822(5) . yes
P2 C29 1.853(6) . yes
P2 C39 1.821(6) . yes
P2 C45 1.824(5) . yes
O1 C51 1.268(6) . yes
O2 C51 1.267(6) . yes
N1 C1 1.360(6) . yes
N1 C2 1.419(6) . yes
N1 C4 1.449(6) . yes
N2 C1 1.346(6) . yes
N2 C3 1.400(6) . yes
N2 C5 1.442(6) . yes
N3 C26 1.375(7) . yes
N3 C27 1.382(8) . yes
N3 C29 1.454(8) . yes
N4 C26 1.360(7) . yes
N4 C28 1.405(8) . yes
N4 C30 1.432(8) . yes
C2 C3 1.364(7) . no
C5 C6 1.397(7) . no
C5 C10 1.385(8) . no
C6 C7 1.392(8) . no
C6 C11 1.510(9) . no
C7 C8 1.381(8) . no
C8 C9 1.387(8) . no
C8 C12 1.511(8) . no
C9 C10 1.399(8) . no
C10 C13 1.504(8) . no
C14 C15 1.395(7) . no
C14 C19 1.402(8) . no
C15 C16 1.387(8) . no
C16 C17 1.382(10) . no
C17 C18 1.382(9) . no
C18 C19 1.378(8) . no
C20 C21 1.374(9) . no
C20 C25 1.395(9) . no
C21 C22 1.394(8) . no
C22 C23 1.387(11) . no
C23 C24 1.377(10) . no
C24 C25 1.372(8) . no
C27 C28 1.324(11) . no
C30 C31 1.402(8) . no
C30 C35 1.402(9) . no
C31 C32 1.389(9) . no
C31 C36 1.503(10) . no
C32 C33 1.380(10) . no
C33 C34 1.382(10) . no
C33 C37 1.507(11) . no
C34 C35 1.389(10) . no
C35 C38 1.500(10) . no
C39 C40 1.413(9) . no
C39 C44 1.392(8) . no
C40 C41 1.385(11) . no
C41 C42 1.351(14) . no
C42 C43 1.389(15) . no
C43 C44 1.394(11) . no
C45 C46 1.398(8) . no
C45 C50 1.384(8) . no
C46 C47 1.388(9) . no
C47 C48 1.375(10) . no
C48 C49 1.387(10) . no
C49 C50 1.392(9) . no
C51 C52 1.515(8) . no
C3 H3 0.9500 . no
C4 H4A 0.9900 . no
C4 H4B 0.9900 . no
C7 H7 0.9500 . no
C9 H9 0.9500 . no
C11 H11A 0.9800 . no
C11 H11B 0.9800 . no
C11 H11C 0.9800 . no
C12 H12A 0.9800 . no
C12 H12B 0.9800 . no
C12 H12C 0.9800 . no
C13 H13A 0.9800 . no
C13 H13B 0.9800 . no
C13 H13C 0.9800 . no
C15 H15 0.9500 . no
C16 H16 0.9500 . no
C17 H17 0.9500 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C21 H21 0.9500 . no
C22 H22 0.9500 . no
C23 H23 0.9500 . no
C24 H24 0.9500 . no
C25 H25 0.9500 . no
C27 H27 0.9500 . no
C28 H28 0.9500 . no
C29 H29A 0.9900 . no
C29 H29B 0.9900 . no
C32 H32 0.9500 . no
C34 H34 0.9500 . no
C36 H36A 0.9800 . no
C36 H36B 0.9800 . no
C36 H36C 0.9800 . no
C37 H37A 0.9800 . no
C37 H37B 0.9800 . no
C37 H37C 0.9800 . no
C38 H38A 0.9800 . no
C38 H38B 0.9800 . no
C38 H38C 0.9800 . no
C40 H40 0.9500 . no
C41 H41 0.9500 . no
C42 H42 0.9500 . no
C43 H43 0.9500 . no
C44 H44 0.9500 . no
C46 H46 0.9500 . no
C47 H47 0.9500 . no
C48 H48 0.9500 . no
C49 H49 0.9500 . no
C50 H50 0.9500 . no
C52 H52A 0.9800 . no
C52 H52B 0.9800 . no
C52 H52C 0.9800 . no
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_4
_geom_torsion_publ_flag
C1 Ag1 Ag2 Br1 89.55(15) . . no
C1 Ag1 Ag2 Br1 -90.45(15) . 2_555 no
C1 Ag1 Ag2 Br1 -90.45(15) 2_555 . no
Ag2 Ag1 C1 N1 58.3(5) . . no
Ag2 Ag1 C1 N2 -133.3(4) . . no
P2 Ru1 P1 C4 71.95(16) . . no
P2 Ru1 P1 C14 -174.96(19) . . no
P2 Ru1 P1 C20 -47.4(2) . . no
O1 Ru1 P1 C4 -173.80(18) . . no
O1 Ru1 P1 C14 -60.7(2) . . no
O1 Ru1 P1 C20 66.9(2) . . no
O2 Ru1 P1 C4 -115.06(18) . . no
O2 Ru1 P1 C14 -2.0(2) . . no
O2 Ru1 P1 C20 125.6(2) . . no
C2 Ru1 P1 C4 -14.6(2) . . no
C2 Ru1 P1 C14 98.5(2) . . no
C2 Ru1 P1 C20 -134.0(3) . . no
C51 Ru1 P1 C4 -144.48(19) . . no
C51 Ru1 P1 C14 -31.4(2) . . no
C51 Ru1 P1 C20 96.2(2) . . no
P1 Ru1 P2 C29 -144.1(2) . . no
P1 Ru1 P2 C39 -26.9(2) . . no
P1 Ru1 P2 C45 106.21(19) . . no
O1 Ru1 P2 C29 118.7(2) . . no
O1 Ru1 P2 C39 -124.2(2) . . no
O1 Ru1 P2 C45 9.0(2) . . no
C2 Ru1 P2 C29 -63.6(2) . . no
C2 Ru1 P2 C39 53.5(3) . . no
C2 Ru1 P2 C45 -173.3(2) . . no
C26 Ru1 P2 C29 28.4(2) . . no
C26 Ru1 P2 C39 145.6(3) . . no
C26 Ru1 P2 C45 -81.3(2) . . no
C51 Ru1 P2 C29 115.3(3) . . no
C51 Ru1 P2 C39 -127.6(3) . . no
C51 Ru1 P2 C45 5.6(3) . . no
P1 Ru1 O1 C51 84.9(3) . . no
P2 Ru1 O1 C51 -175.8(2) . . no
O2 Ru1 O1 C51 -2.6(2) . . no
C2 Ru1 O1 C51 10.6(6) . . no
C26 Ru1 O1 C51 -95.6(3) . . no
P1 Ru1 O2 C51 -91.9(3) . . no
O1 Ru1 O2 C51 2.6(2) . . no
C2 Ru1 O2 C51 -172.5(3) . . no
C26 Ru1 O2 C51 94.9(3) . . no
P1 Ru1 C2 N1 5.1(4) . . no
P1 Ru1 C2 C3 -165.5(5) . . no
P2 Ru1 C2 N1 -92.4(4) . . no
P2 Ru1 C2 C3 97.1(5) . . no
O1 Ru1 C2 N1 81.8(6) . . no
O1 Ru1 C2 C3 -88.8(7) . . no
O2 Ru1 C2 N1 93.2(4) . . no
O2 Ru1 C2 C3 -77.3(5) . . no
C26 Ru1 C2 N1 -171.5(4) . . no
C26 Ru1 C2 C3 18.0(5) . . no
C51 Ru1 C2 N1 88.5(4) . . no
C51 Ru1 C2 C3 -82.0(5) . . no
P2 Ru1 C26 N3 -20.5(4) . . no
P2 Ru1 C26 N4 156.3(6) . . no
O1 Ru1 C26 N3 -133.6(4) . . no
O1 Ru1 C26 N4 43.2(6) . . no
O2 Ru1 C26 N3 167.4(4) . . no
O2 Ru1 C26 N4 -15.8(6) . . no
C2 Ru1 C26 N3 66.9(4) . . no
C2 Ru1 C26 N4 -116.3(6) . . no
C51 Ru1 C26 N3 -163.1(4) . . no
C51 Ru1 C26 N4 13.7(6) . . no
P1 Ru1 C51 O1 -96.3(3) . . no
P1 Ru1 C51 O2 88.3(2) . . no
P2 Ru1 C51 O1 6.4(4) . . no
P2 Ru1 C51 O2 -169.07(19) . . no
O1 Ru1 C51 O2 -175.5(4) . . no
O2 Ru1 C51 O1 175.5(4) . . no
C2 Ru1 C51 O1 -175.0(3) . . no
C2 Ru1 C51 O2 9.5(4) . . no
C26 Ru1 C51 O1 87.3(3) . . no
C26 Ru1 C51 O2 -88.1(3) . . no
Ru1 P1 C4 N1 22.9(3) . . no
C14 P1 C4 N1 -98.4(3) . . no
C20 P1 C4 N1 155.2(3) . . no
Ru1 P1 C14 C15 -81.5(4) . . no
Ru1 P1 C14 C19 93.3(4) . . no
C4 P1 C14 C15 32.2(4) . . no
C4 P1 C14 C19 -153.0(4) . . no
C20 P1 C14 C15 140.3(4) . . no
C20 P1 C14 C19 -44.9(4) . . no
Ru1 P1 C20 C21 154.8(4) . . no
Ru1 P1 C20 C25 -26.2(5) . . no
C4 P1 C20 C21 35.3(5) . . no
C4 P1 C20 C25 -145.7(4) . . no
C14 P1 C20 C21 -72.2(5) . . no
C14 P1 C20 C25 106.8(5) . . no
Ru1 P2 C29 N3 -35.8(4) . . no
C39 P2 C29 N3 -166.6(4) . . no
C45 P2 C29 N3 86.3(4) . . no
Ru1 P2 C39 C40 -76.2(6) . . no
Ru1 P2 C39 C44 95.9(5) . . no
C29 P2 C39 C40 41.2(6) . . no
C29 P2 C39 C44 -146.8(5) . . no
C45 P2 C39 C40 145.6(5) . . no
C45 P2 C39 C44 -42.4(6) . . no
Ru1 P2 C45 C46 166.5(4) . . no
Ru1 P2 C45 C50 -8.5(5) . . no
C29 P2 C45 C46 54.8(5) . . no
C29 P2 C45 C50 -120.2(5) . . no
C39 P2 C45 C46 -52.0(5) . . no
C39 P2 C45 C50 133.1(5) . . no
Ru1 O1 C51 O2 4.5(4) . . no
Ru1 O1 C51 C52 -172.4(4) . . no
Ru1 O2 C51 O1 -4.6(4) . . no
Ru1 O2 C51 C52 172.2(4) . . no
C2 N1 C1 Ag1 169.4(4) . . no
C2 N1 C1 N2 -0.8(5) . . no
C4 N1 C1 Ag1 -13.4(7) . . no
C4 N1 C1 N2 176.5(4) . . no
C1 N1 C2 Ru1 -171.8(3) . . no
C1 N1 C2 C3 1.3(5) . . no
C4 N1 C2 Ru1 10.8(6) . . no
C4 N1 C2 C3 -176.2(4) . . no
C1 N1 C4 P1 160.2(4) . . no
C2 N1 C4 P1 -22.7(5) . . no
C3 N2 C1 Ag1 -171.1(3) . . no
C3 N2 C1 N1 0.0(5) . . no
C5 N2 C1 Ag1 9.9(7) . . no
C5 N2 C1 N1 -179.0(4) . . no
C1 N2 C3 C2 0.8(6) . . no
C5 N2 C3 C2 179.8(4) . . no
C1 N2 C5 C6 -97.8(6) . . no
C1 N2 C5 C10 86.8(6) . . no
C3 N2 C5 C6 83.3(6) . . no
C3 N2 C5 C10 -92.1(6) . . no
C27 N3 C26 Ru1 176.7(4) . . no
C27 N3 C26 N4 -1.0(6) . . no
C29 N3 C26 Ru1 0.2(7) . . no
C29 N3 C26 N4 -177.5(5) . . no
C26 N3 C27 C28 1.6(8) . . no
C29 N3 C27 C28 177.8(6) . . no
C26 N3 C29 P2 24.6(6) . . no
C27 N3 C29 P2 -151.3(6) . . no
C28 N4 C26 Ru1 -177.0(5) . . no
C28 N4 C26 N3 0.1(6) . . no
C30 N4 C26 Ru1 0.3(9) . . no
C30 N4 C26 N3 177.4(5) . . no
C26 N4 C28 C27 0.8(8) . . no
C30 N4 C28 C27 -176.6(6) . . no
C26 N4 C30 C31 88.5(7) . . no
C26 N4 C30 C35 -92.6(7) . . no
C28 N4 C30 C31 -94.5(7) . . no
C28 N4 C30 C35 84.4(8) . . no
Ru1 C2 C3 N2 170.7(4) . . no
N1 C2 C3 N2 -1.1(5) . . no
N2 C5 C6 C7 -175.9(5) . . no
N2 C5 C6 C11 2.9(8) . . no
C10 C5 C6 C7 -0.7(8) . . no
C10 C5 C6 C11 178.1(6) . . no
N2 C5 C10 C9 176.5(5) . . no
N2 C5 C10 C13 -1.9(8) . . no
C6 C5 C10 C9 1.3(8) . . no
C6 C5 C10 C13 -177.1(6) . . no
C5 C6 C7 C8 0.0(9) . . no
C11 C6 C7 C8 -178.8(6) . . no
C6 C7 C8 C9 0.0(9) . . no
C6 C7 C8 C12 177.1(6) . . no
C7 C8 C9 C10 0.7(8) . . no
C12 C8 C9 C10 -176.4(5) . . no
C8 C9 C10 C5 -1.3(9) . . no
C8 C9 C10 C13 177.1(6) . . no
P1 C14 C15 C16 176.7(4) . . no
C19 C14 C15 C16 1.9(7) . . no
P1 C14 C19 C18 -175.8(4) . . no
C15 C14 C19 C18 -1.0(7) . . no
C14 C15 C16 C17 -1.4(8) . . no
C15 C16 C17 C18 0.0(9) . . no
C16 C17 C18 C19 0.9(9) . . no
C17 C18 C19 C14 -0.4(8) . . no
P1 C20 C21 C22 179.3(5) . . no
C25 C20 C21 C22 0.3(9) . . no
P1 C20 C25 C24 -179.5(4) . . no
C21 C20 C25 C24 -0.4(8) . . no
C20 C21 C22 C23 0.3(10) . . no
C21 C22 C23 C24 -0.6(10) . . no
C22 C23 C24 C25 0.5(10) . . no
C23 C24 C25 C20 0.0(9) . . no
N3 C27 C28 N4 -1.4(8) . . no
N4 C30 C31 C32 -178.6(5) . . no
N4 C30 C31 C36 -1.2(9) . . no
C35 C30 C31 C32 2.5(9) . . no
C35 C30 C31 C36 179.9(6) . . no
N4 C30 C35 C34 179.2(6) . . no
N4 C30 C35 C38 1.0(9) . . no
C31 C30 C35 C34 -1.9(9) . . no
C31 C30 C35 C38 179.8(6) . . no
C30 C31 C32 C33 -0.6(9) . . no
C36 C31 C32 C33 -178.0(6) . . no
C31 C32 C33 C34 -1.8(10) . . no
C31 C32 C33 C37 175.2(7) . . no
C32 C33 C34 C35 2.5(10) . . no
C37 C33 C34 C35 -174.5(7) . . no
C33 C34 C35 C30 -0.6(10) . . no
C33 C34 C35 C38 177.6(6) . . no
P2 C39 C40 C41 172.5(5) . . no
C44 C39 C40 C41 0.4(10) . . no
P2 C39 C44 C43 -172.2(6) . . no
C40 C39 C44 C43 -0.1(10) . . no
C39 C40 C41 C42 -0.6(11) . . no
C40 C41 C42 C43 0.4(13) . . no
C41 C42 C43 C44 0.0(14) . . no
C42 C43 C44 C39 -0.2(12) . . no
P2 C45 C46 C47 -175.1(4) . . no
C50 C45 C46 C47 -0.1(8) . . no
P2 C45 C50 C49 175.2(4) . . no
C46 C45 C50 C49 0.3(8) . . no
C45 C46 C47 C48 0.0(9) . . no
C46 C47 C48 C49 0.0(10) . . no
C47 C48 C49 C50 0.2(10) . . no
C48 C49 C50 C45 -0.3(9) . . no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.080 0.000 1.000 760 157 ' '
2 0.096 0.500 0.500 760 157 ' '
3 0.250 0.670 0.500 15 1 ' '
4 0.250 0.830 0.000 15 1 ' '
5 0.750 0.170 0.000 15 1 ' '
6 0.750 0.330 0.500 15 1 ' '
