#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000197.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_7000197
loop_
_publ_author_name
'Bruce, Michael I.'
'Burgun, Aléxandre'
'Kramarczuk, Kathy A.'
'Nicholson, Brian K.'
'Parker, Christian R.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Tricyanovinylalkynyl--metal complexes: synthesis and some reactions
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1039/b810720c
_journal_year                    2009
_chemical_formula_moiety         'C41 H35 Cl1 N3 P Ru, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H36 Cl2 N3 P Ru'
_chemical_formula_weight         779.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-11-27T08:59:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.1010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8831(6)
_cell_length_b                   8.7254(3)
_cell_length_c                   24.0230(8)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.1
_cell_volume                     3804.4(2)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .086
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            19967
_diffrn_reflns_theta_full        37.55
_diffrn_reflns_theta_max         37.55
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         19967
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                9825
_reflns_number_total             19967
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br769a
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C41.50 H36 Cl2 N3 P Ru'
_cod_database_code               7000197
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.391150(6) 0.342280(14) 0.216153(6) 0.02079(3) Uani 1 1 d . . .
Cl Cl 0.34092(2) 0.09466(5) 0.21443(2) 0.03181(9) Uani 1 1 d . . .
P1 P 0.40613(2) 0.26040(5) 0.128745(19) 0.02388(9) Uani 1 1 d . . .
C111 C 0.41783(8) 0.4145(2) 0.08232(7) 0.0279(4) Uani 1 1 d . . .
C112 C 0.47022(10) 0.5269(2) 0.11142(8) 0.0358(4) Uani 1 1 d . . .
H112 H 0.4987 0.521 0.1542 0.043 Uiso 1 1 calc R . .
C113 C 0.48107(11) 0.6472(2) 0.07839(9) 0.0463(5) Uani 1 1 d . . .
H113 H 0.5175 0.7226 0.0982 0.056 Uiso 1 1 calc R . .
C114 C 0.43874(12) 0.6570(2) 0.01659(10) 0.0533(5) Uani 1 1 d . . .
H114 H 0.4449 0.7415 -0.0058 0.064 Uiso 1 1 calc R . .
C115 C 0.38799(13) 0.5461(3) -0.01270(10) 0.0545(6) Uani 1 1 d . . .
H115 H 0.3598 0.5529 -0.0555 0.065 Uiso 1 1 calc R . .
C116 C 0.37751(11) 0.4238(2) 0.01975(8) 0.0411(5) Uani 1 1 d . . .
H116 H 0.3427 0.3463 -0.0009 0.049 Uiso 1 1 calc R . .
C121 C 0.33069(9) 0.1444(2) 0.07598(8) 0.0314(4) Uani 1 1 d . . .
C122 C 0.34218(11) 0.0068(2) 0.05260(9) 0.0407(5) Uani 1 1 d . . .
H122 H 0.391 -0.0273 0.0621 0.049 Uiso 1 1 calc R . .
C123 C 0.28297(13) -0.0818(2) 0.01535(9) 0.0520(6) Uani 1 1 d . . .
H123 H 0.2916 -0.1761 -0.0004 0.062 Uiso 1 1 calc R . .
C124 C 0.21256(12) -0.0346(3) 0.00116(10) 0.0551(6) Uani 1 1 d . . .
H124 H 0.1723 -0.097 -0.0236 0.066 Uiso 1 1 calc R . .
C125 C 0.19986(12) 0.1044(3) 0.02284(11) 0.0675(8) Uani 1 1 d . . .
H125 H 0.1508 0.1391 0.0121 0.081 Uiso 1 1 calc R . .
C126 C 0.25890(11) 0.1933(3) 0.06035(10) 0.0581(7) Uani 1 1 d . . .
H126 H 0.2501 0.2883 0.0754 0.07 Uiso 1 1 calc R . .
C131 C 0.48734(8) 0.14055(18) 0.14472(7) 0.0262(3) Uani 1 1 d . . .
C132 C 0.50890(8) 0.03716(18) 0.19279(8) 0.0275(4) Uani 1 1 d . . .
H132 H 0.481 0.0279 0.2166 0.033 Uiso 1 1 calc R . .
C133 C 0.57122(9) -0.0528(2) 0.20605(8) 0.0332(4) Uani 1 1 d . . .
H133 H 0.586 -0.1227 0.2392 0.04 Uiso 1 1 calc R . .
C134 C 0.61168(9) -0.0413(2) 0.17138(9) 0.0380(5) Uani 1 1 d . . .
H134 H 0.6544 -0.1027 0.1808 0.046 Uiso 1 1 calc R . .
C135 C 0.59017(10) 0.0592(2) 0.12311(9) 0.0426(5) Uani 1 1 d . . .
H135 H 0.6177 0.0664 0.0989 0.051 Uiso 1 1 calc R . .
C136 C 0.52799(9) 0.1503(2) 0.10972(8) 0.0374(4) Uani 1 1 d . . .
H136 H 0.5133 0.2196 0.0764 0.045 Uiso 1 1 calc R . .
C1 C 0.48668(8) 0.31903(17) 0.26048(7) 0.0235(3) Uani 1 1 d . . .
C2 C 0.56066(8) 0.31287(18) 0.29792(7) 0.0257(4) Uani 1 1 d . . .
C21 C 0.61252(8) 0.42672(18) 0.28988(7) 0.0273(4) Uani 1 1 d . . .
C22 C 0.64097(10) 0.5469(2) 0.33091(10) 0.0418(5) Uani 1 1 d . . .
H22 H 0.6271 0.5583 0.3641 0.05 Uiso 1 1 calc R . .
C23 C 0.68974(11) 0.6502(2) 0.32328(12) 0.0553(7) Uani 1 1 d . . .
H23 H 0.7099 0.7311 0.3517 0.066 Uiso 1 1 calc R . .
C24 C 0.70893(10) 0.6358(2) 0.27482(11) 0.0526(6) Uani 1 1 d . . .
H24 H 0.7422 0.7068 0.2698 0.063 Uiso 1 1 calc R . .
C25 C 0.68050(10) 0.5200(2) 0.23398(10) 0.0488(5) Uani 1 1 d . . .
H25 H 0.6933 0.5117 0.2001 0.059 Uiso 1 1 calc R . .
C26 C 0.63272(9) 0.4138(2) 0.24159(9) 0.0364(4) Uani 1 1 d . . .
H26 H 0.6139 0.332 0.2134 0.044 Uiso 1 1 calc R . .
C3 C 0.58529(9) 0.19107(19) 0.34042(8) 0.0301(4) Uani 1 1 d . . .
C31 C 0.52978(11) 0.0935(2) 0.34617(9) 0.0428(5) Uani 1 1 d . . .
N31 N 0.48805(11) 0.0111(2) 0.35152(9) 0.0712(7) Uani 1 1 d . . .
C4 C 0.65720(10) 0.1493(2) 0.37734(8) 0.0353(4) Uani 1 1 d . . .
C41 C 0.67153(11) 0.0204(2) 0.41740(10) 0.0478(6) Uani 1 1 d . . .
N41 N 0.68421(12) -0.0834(2) 0.44910(10) 0.0727(7) Uani 1 1 d . . .
C42 C 0.72143(10) 0.2201(3) 0.37663(9) 0.0440(5) Uani 1 1 d . . .
N42 N 0.77601(9) 0.2667(3) 0.37904(9) 0.0688(6) Uani 1 1 d . . .
C101 C 0.38634(9) 0.53097(19) 0.27709(8) 0.0306(4) Uani 1 1 d . . .
C102 C 0.37605(9) 0.59326(19) 0.21910(9) 0.0347(4) Uani 1 1 d . . .
C103 C 0.30568(10) 0.5417(2) 0.17468(8) 0.0346(4) Uani 1 1 d . . .
C104 C 0.27576(8) 0.44109(19) 0.20386(8) 0.0281(4) Uani 1 1 d . . .
C105 C 0.32665(8) 0.43023(18) 0.26735(7) 0.0271(3) Uani 1 1 d . . .
C106 C 0.44612(11) 0.5727(3) 0.33758(10) 0.0549(6) Uani 1 1 d . . .
H10A H 0.43 0.6594 0.355 0.082 Uiso 1 1 calc R . .
H10B H 0.4907 0.6014 0.332 0.082 Uiso 1 1 calc R . .
H10C H 0.4568 0.4847 0.3652 0.082 Uiso 1 1 calc R . .
C107 C 0.42174(12) 0.7203(2) 0.21010(12) 0.0649(6) Uani 1 1 d . . .
H10D H 0.4094 0.8172 0.2243 0.097 Uiso 1 1 calc R . .
H10E H 0.4115 0.7288 0.1667 0.097 Uiso 1 1 calc R . .
H10F H 0.4741 0.6977 0.2334 0.097 Uiso 1 1 calc R . .
C108 C 0.27026(13) 0.6003(3) 0.11034(9) 0.0609(6) Uani 1 1 d . . .
H10G H 0.2251 0.5422 0.0877 0.091 Uiso 1 1 calc R . .
H10H H 0.3044 0.5878 0.0906 0.091 Uiso 1 1 calc R . .
H10I H 0.2582 0.7091 0.1107 0.091 Uiso 1 1 calc R . .
C109 C 0.20289(9) 0.3613(2) 0.17706(10) 0.0464(5) Uani 1 1 d . . .
H10J H 0.1711 0.4006 0.196 0.07 Uiso 1 1 calc R . .
H10K H 0.2102 0.2509 0.1846 0.07 Uiso 1 1 calc R . .
H10L H 0.1797 0.3802 0.133 0.07 Uiso 1 1 calc R . .
C100 C 0.31337(10) 0.3418(2) 0.31503(9) 0.0420(4) Uani 1 1 d . . .
H10M H 0.3606 0.3201 0.3492 0.063 Uiso 1 1 calc R . .
H10N H 0.2886 0.2451 0.2976 0.063 Uiso 1 1 calc R . .
H10O H 0.2822 0.402 0.3296 0.063 Uiso 1 1 calc R . .
Cl11 Cl 0.5567(2) 0.1388(6) 0.51191(18) 0.1202(16) Uani 0.25 1 d PD A 1
Cl12 Cl 0.4771(2) 0.3850(8) 0.4944(2) 0.170(3) Uani 0.25 1 d PD . 1
C10 C 0.4597(8) 0.188(2) 0.4746(7) 0.137(7) Uani 0.25 1 d PD A 1
H10P H 0.4385 0.1693 0.43 0.164 Uiso 0.25 1 calc PR A 1
H10Q H 0.4294 0.1373 0.4933 0.164 Uiso 0.25 1 calc PR A 1
Cl21 Cl 0.4986(4) 0.2049(11) 0.5005(3) 0.222(4) Uani 0.25 1 d PD . 2
Cl22 Cl 0.5161(7) -0.0950(14) 0.5042(4) 0.432(10) Uani 0.25 1 d PD . 2
C20 C 0.4507(8) 0.0164(18) 0.4840(5) 0.099(5) Uani 0.25 1 d PD B 2
H20A H 0.4208 0.0018 0.508 0.119 Uiso 0.25 1 calc PR B 2
H20B H 0.4187 0.0051 0.44 0.119 Uiso 0.25 1 calc PR B 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru C102 102.73(7) . . ?
C1 Ru C101 90.74(6) . . ?
C102 Ru C101 37.52(7) . . ?
C1 Ru C105 115.00(6) . . ?
C102 Ru C105 61.91(6) . . ?
C101 Ru C105 36.93(6) . . ?
C1 Ru P1 90.36(5) . . ?
C102 Ru P1 113.42(5) . . ?
C101 Ru P1 149.99(5) . . ?
C105 Ru P1 154.61(4) . . ?
C1 Ru C103 138.81(7) . . ?
C102 Ru C103 36.67(6) . . ?
C101 Ru C103 60.96(6) . . ?
C105 Ru C103 60.20(6) . . ?
P1 Ru C103 100.36(5) . . ?
C1 Ru C104 150.37(6) . . ?
C102 Ru C104 60.27(6) . . ?
C101 Ru C104 60.74(6) . . ?
C105 Ru C104 36.63(6) . . ?
P1 Ru C104 118.17(4) . . ?
C103 Ru C104 34.59(6) . . ?
C1 Ru Cl 104.29(5) . . ?
C102 Ru Cl 147.01(5) . . ?
C101 Ru Cl 123.55(5) . . ?
C105 Ru Cl 89.44(4) . . ?
P1 Ru Cl 85.047(16) . . ?
C103 Ru Cl 116.12(5) . . ?
C104 Ru Cl 87.11(4) . . ?
C111 P1 C121 104.98(8) . . ?
C111 P1 C131 103.19(7) . . ?
C121 P1 C131 103.50(8) . . ?
C111 P1 Ru 114.67(6) . . ?
C121 P1 Ru 114.93(6) . . ?
C131 P1 Ru 114.19(5) . . ?
C116 C111 C112 119.03(17) . . ?
C116 C111 P1 123.02(14) . . ?
C112 C111 P1 117.95(12) . . ?
C113 C112 C111 120.37(17) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 119.67(19) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C115 C114 C113 120.53(19) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 120.28(19) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C111 120.08(19) . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C122 C121 C126 118.66(17) . . ?
C122 C121 P1 122.58(13) . . ?
C126 C121 P1 118.72(14) . . ?
C121 C122 C123 120.54(19) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C124 C123 C122 120.5(2) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 119.9(2) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 119.9(2) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.5(2) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C136 C131 C132 119.06(15) . . ?
C136 C131 P1 121.42(13) . . ?
C132 C131 P1 119.52(13) . . ?
C131 C132 C133 120.11(17) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 H132 119.9 . . ?
C134 C133 C132 120.42(17) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C135 C134 C133 119.92(16) . . ?
C135 C134 H134 120 . . ?
C133 C134 H134 120 . . ?
C134 C135 C136 119.99(18) . . ?
C134 C135 H135 120 . . ?
C136 C135 H135 120 . . ?
C131 C136 C135 120.49(17) . . ?
C131 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C2 C1 Ru 174.69(13) . . ?
C1 C2 C3 117.60(15) . . ?
C1 C2 C21 119.82(14) . . ?
C3 C2 C21 122.46(14) . . ?
C26 C21 C22 118.94(17) . . ?
C26 C21 C2 120.41(15) . . ?
C22 C21 C2 120.65(17) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.36(19) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C4 C3 C2 128.37(16) . . ?
C4 C3 C31 114.32(16) . . ?
C2 C3 C31 117.30(15) . . ?
N31 C31 C3 177.0(2) . . ?
C3 C4 C42 124.92(17) . . ?
C3 C4 C41 120.42(17) . . ?
C42 C4 C41 114.55(16) . . ?
N41 C41 C4 178.6(3) . . ?
N42 C42 C4 174.2(2) . . ?
C105 C101 C102 107.32(14) . . ?
C105 C101 C106 126.14(18) . . ?
C102 C101 C106 126.40(17) . . ?
C105 C101 Ru 72.02(9) . . ?
C102 C101 Ru 70.66(10) . . ?
C106 C101 Ru 125.87(12) . . ?
C101 C102 C103 108.17(15) . . ?
C101 C102 C107 124.45(17) . . ?
C103 C102 C107 125.75(18) . . ?
C101 C102 Ru 71.83(9) . . ?
C103 C102 Ru 76.76(10) . . ?
C107 C102 Ru 128.77(13) . . ?
C104 C103 C102 107.92(15) . . ?
C104 C103 C108 127.77(17) . . ?
C102 C103 C108 124.10(18) . . ?
C104 C103 Ru 72.84(9) . . ?
C102 C103 Ru 66.57(9) . . ?
C108 C103 Ru 129.94(13) . . ?
C103 C104 C105 108.15(14) . . ?
C103 C104 C109 127.73(16) . . ?
C105 C104 C109 124.07(17) . . ?
C103 C104 Ru 72.57(9) . . ?
C105 C104 Ru 67.54(9) . . ?
C109 C104 Ru 127.37(12) . . ?
C101 C105 C104 108.12(15) . . ?
C101 C105 C100 126.37(15) . . ?
C104 C105 C100 125.16(15) . . ?
C101 C105 Ru 71.05(10) . . ?
C104 C105 Ru 75.83(10) . . ?
C100 C105 Ru 124.35(12) . . ?
C101 C106 H10A 109.5 . . ?
C101 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C101 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C102 C107 H10D 109.5 . . ?
C102 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C104 C109 H10J 109.5 . . ?
C104 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C105 C100 H10M 109.5 . . ?
C105 C100 H10N 109.5 . . ?
H10M C100 H10N 109.5 . . ?
C105 C100 H10O 109.5 . . ?
H10M C100 H10O 109.5 . . ?
H10N C100 H10O 109.5 . . ?
Cl12 C10 Cl11 92.5(8) . . ?
Cl12 C10 H10P 113.2 . . ?
Cl11 C10 H10P 113.2 . . ?
Cl12 C10 H10Q 113.2 . . ?
Cl11 C10 H10Q 113.2 . . ?
H10P C10 H10Q 110.6 . . ?
Cl22 C20 Cl21 101.4(10) . . ?
Cl22 C20 H20A 111.5 . . ?
Cl21 C20 H20A 111.5 . . ?
Cl22 C20 H20B 111.5 . . ?
Cl21 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
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
Ru C1 1.7695(14) . ?
Ru C102 2.2155(17) . ?
Ru C101 2.2309(17) . ?
Ru C105 2.2436(17) . ?
Ru P1 2.3493(5) . ?
Ru C103 2.3504(16) . ?
Ru C104 2.3539(16) . ?
Ru Cl 2.3735(4) . ?
P1 C111 1.8212(17) . ?
P1 C121 1.8246(17) . ?
P1 C131 1.8280(16) . ?
C111 C116 1.387(2) . ?
C111 C112 1.393(2) . ?
C112 C113 1.385(3) . ?
C112 H112 0.95 . ?
C113 C114 1.378(3) . ?
C113 H113 0.95 . ?
C114 C115 1.367(3) . ?
C114 H114 0.95 . ?
C115 C116 1.386(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.383(3) . ?
C121 C126 1.387(3) . ?
C122 C123 1.387(3) . ?
C122 H122 0.95 . ?
C123 C124 1.362(3) . ?
C123 H123 0.95 . ?
C124 C125 1.383(3) . ?
C124 H124 0.95 . ?
C125 C126 1.388(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C136 1.387(2) . ?
C131 C132 1.388(2) . ?
C132 C133 1.390(2) . ?
C132 H132 0.95 . ?
C133 C134 1.378(3) . ?
C133 H133 0.95 . ?
C134 C135 1.375(3) . ?
C134 H134 0.95 . ?
C135 C136 1.393(2) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C1 C2 1.377(2) . ?
C2 C3 1.415(2) . ?
C2 C21 1.500(2) . ?
C21 C26 1.378(3) . ?
C21 C22 1.391(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.95 . ?
C23 C24 1.371(4) . ?
C23 H23 0.95 . ?
C24 C25 1.360(3) . ?
C24 H24 0.95 . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C3 C4 1.389(2) . ?
C3 C31 1.444(3) . ?
C31 N31 1.144(3) . ?
C4 C42 1.425(3) . ?
C4 C41 1.431(3) . ?
C41 N41 1.143(3) . ?
C42 N42 1.138(3) . ?
C101 C105 1.417(2) . ?
C101 C102 1.430(3) . ?
C101 C106 1.499(2) . ?
C102 C103 1.442(2) . ?
C102 C107 1.504(3) . ?
C103 C104 1.399(3) . ?
C103 C108 1.503(3) . ?
C104 C105 1.449(2) . ?
C104 C109 1.495(2) . ?
C105 C100 1.491(3) . ?
C106 H10A 0.98 . ?
C106 H10B 0.98 . ?
C106 H10C 0.98 . ?
C107 H10D 0.98 . ?
C107 H10E 0.98 . ?
C107 H10F 0.98 . ?
C108 H10G 0.98 . ?
C108 H10H 0.98 . ?
C108 H10I 0.98 . ?
C109 H10J 0.98 . ?
C109 H10K 0.98 . ?
C109 H10L 0.98 . ?
C100 H10M 0.98 . ?
C100 H10N 0.98 . ?
C100 H10O 0.98 . ?
Cl11 C10 1.814(14) . ?
Cl12 C10 1.783(19) . ?
Cl12 Cl12 2.175(13) 3_666 ?
C10 H10P 0.99 . ?
C10 H10Q 0.99 . ?
Cl21 C20 1.861(17) . ?
Cl22 C20 1.536(18) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
