#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:51:06 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243707.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_7243707
loop_
_publ_author_name
'García Ponce, Jorge'
'Díaz-Ramírez, Mariana L.'
'Gorla, Saidulu'
'Navarathna, Chanaka'
'Sanchez-Lecuona, Gabriela'
'Donnadieu, Bruno'
'Ibarra, Ilich A.'
'Montiel-Palma, Virginia'
_publ_section_title
;
 SO2 capture enhancement in NU-1000 by the incorporation of a ruthenium
 gallate organometallic complex
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7479
_journal_page_last               7484
_journal_paper_doi               10.1039/D1CE01076J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C51 H51 Cl2 Ga P2 Ru'
_chemical_formula_sum            'C51 H51 Cl2 Ga P2 Ru'
_chemical_formula_weight         967.55
_chemical_name_systematic        'heterobimetallc ruthenium gallate complex'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.296(4)
_cell_angle_beta                 87.495(6)
_cell_angle_gamma                71.750(4)
_cell_formula_units_Z            2
_cell_length_a                   12.004(2)
_cell_length_b                   13.159(2)
_cell_length_c                   14.922(2)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.277
_cell_volume                     2233.2(6)
_computing_cell_refinement       'APEX3 v2019.1.0'
_computing_data_collection       'APEX3 v2019.1.0'
_computing_data_reduction        'Saint, APEX v2019.1.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2019.1.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0077(3)
_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   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         13617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+2.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12366
_reflns_number_total             13617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01076j2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments          'Adding full bibliography for 7243707.cif.'
_cod_original_cell_volume        2233.1(6)
_cod_database_code               7243707
_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.
;
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.23085(2) 0.77902(2) 0.28867(2) 0.00946(3) Uani 1 1 d . . . . .
P1 P 0.35557(3) 0.65466(3) 0.19119(2) 0.00962(6) Uani 1 1 d . . . . .
P2 P 0.13650(3) 0.66131(3) 0.35720(2) 0.01023(6) Uani 1 1 d . . . . .
C1 C 0.36303(12) 0.72077(11) 0.38909(10) 0.0150(3) Uani 1 1 d . . . . .
H1A H 0.440983 0.707581 0.360531 0.022 Uiso 1 1 calc R U . . .
H1B H 0.356599 0.653873 0.418262 0.022 Uiso 1 1 calc R U . . .
H1C H 0.351576 0.774369 0.434122 0.022 Uiso 1 1 calc R U . . .
C2 C 0.19471(13) 0.91038(11) 0.17481(10) 0.0176(3) Uani 1 1 d . . . . .
H2 H 0.215717 0.900029 0.113174 0.021 Uiso 1 1 calc R U . . .
C3 C 0.27530(13) 0.92889(11) 0.23329(11) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.348502 0.934435 0.210650 0.023 Uiso 1 1 calc R U . . .
C4 C 0.24591(14) 0.93895(11) 0.32485(11) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.299252 0.952373 0.364168 0.024 Uiso 1 1 calc R U . . .
C5 C 0.13785(14) 0.92939(11) 0.35963(11) 0.0187(3) Uani 1 1 d . . . . .
H5 H 0.119331 0.934481 0.422064 0.022 Uiso 1 1 calc R U . . .
C6 C 0.05802(13) 0.91220(11) 0.30027(11) 0.0179(3) Uani 1 1 d . . . . .
H6 H -0.013927 0.903935 0.323158 0.021 Uiso 1 1 calc R U . . .
C7 C 0.08411(13) 0.90714(11) 0.20693(10) 0.0174(3) Uani 1 1 d . . . . .
H7 H 0.027517 0.901630 0.166529 0.021 Uiso 1 1 calc R U . . .
C8 C 0.41878(12) 0.72872(11) 0.10493(9) 0.0127(2) Uani 1 1 d . . . . .
C9 C 0.38500(13) 0.74520(12) 0.01557(10) 0.0163(3) Uani 1 1 d . . . . .
H9 H 0.330626 0.712997 -0.004551 0.020 Uiso 1 1 calc R U . . .
C10 C 0.43069(14) 0.80884(13) -0.04464(10) 0.0203(3) Uani 1 1 d . . . . .
H10 H 0.407703 0.819171 -0.105521 0.024 Uiso 1 1 calc R U . . .
C11 C 0.50936(14) 0.85690(12) -0.01582(11) 0.0205(3) Uani 1 1 d . . . . .
H11 H 0.538670 0.901585 -0.056480 0.025 Uiso 1 1 calc R U . . .
C12 C 0.54533(13) 0.83953(12) 0.07285(11) 0.0191(3) Uani 1 1 d . . . . .
H12 H 0.600207 0.871435 0.092545 0.023 Uiso 1 1 calc R U . . .
C13 C 0.50076(13) 0.77533(11) 0.13266(10) 0.0161(3) Uani 1 1 d . . . . .
H13 H 0.526243 0.763029 0.192917 0.019 Uiso 1 1 calc R U . . .
C14 C 0.49024(11) 0.54669(10) 0.22307(9) 0.0113(2) Uani 1 1 d . . . . .
C15 C 0.50617(12) 0.49432(11) 0.30802(9) 0.0134(2) Uani 1 1 d . . . . .
H15 H 0.450215 0.519990 0.354927 0.016 Uiso 1 1 calc R U . . .
C16 C 0.60366(12) 0.40446(12) 0.32475(10) 0.0169(3) Uani 1 1 d . . . . .
H16 H 0.613761 0.369601 0.382962 0.020 Uiso 1 1 calc R U . . .
C17 C 0.68579(12) 0.36587(12) 0.25683(11) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.751248 0.303970 0.268177 0.022 Uiso 1 1 calc R U . . .
C18 C 0.67208(12) 0.41802(12) 0.17205(10) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.728723 0.392257 0.125594 0.020 Uiso 1 1 calc R U . . .
C19 C 0.57548(12) 0.50789(11) 0.15524(10) 0.0138(2) Uani 1 1 d . . . . .
H19 H 0.566921 0.543495 0.097317 0.017 Uiso 1 1 calc R U . . .
C20 C 0.28333(11) 0.58283(11) 0.12381(9) 0.0114(2) Uani 1 1 d . . . . .
C21 C 0.17258(12) 0.63947(11) 0.09097(10) 0.0145(2) Uani 1 1 d . . . . .
H21 H 0.137194 0.712096 0.105144 0.017 Uiso 1 1 calc R U . . .
C22 C 0.11342(13) 0.59130(12) 0.03795(10) 0.0176(3) Uani 1 1 d . . . . .
H22 H 0.038461 0.631058 0.015696 0.021 Uiso 1 1 calc R U . . .
C23 C 0.16412(13) 0.48469(13) 0.01748(10) 0.0187(3) Uani 1 1 d . . . . .
H23 H 0.123922 0.451466 -0.018794 0.022 Uiso 1 1 calc R U . . .
C24 C 0.27371(13) 0.42705(12) 0.05028(11) 0.0185(3) Uani 1 1 d . . . . .
H24 H 0.308116 0.354106 0.036685 0.022 Uiso 1 1 calc R U . . .
C25 C 0.33336(12) 0.47532(11) 0.10283(10) 0.0148(3) Uani 1 1 d . . . . .
H25 H 0.408465 0.435319 0.124686 0.018 Uiso 1 1 calc R U . . .
C26 C 0.05663(12) 0.71775(11) 0.46022(9) 0.0133(2) Uani 1 1 d . . . . .
C27 C 0.11276(13) 0.75828(11) 0.52301(10) 0.0165(3) Uani 1 1 d . . . . .
H27 H 0.192515 0.754889 0.512961 0.020 Uiso 1 1 calc R U . . .
C28 C 0.05282(14) 0.80358(12) 0.60015(10) 0.0196(3) Uani 1 1 d . . . . .
H28 H 0.092080 0.830287 0.642449 0.024 Uiso 1 1 calc R U . . .
C29 C -0.06422(14) 0.80979(12) 0.61538(10) 0.0210(3) Uani 1 1 d . . . . .
H29 H -0.104758 0.840153 0.668173 0.025 Uiso 1 1 calc R U . . .
C30 C -0.12111(14) 0.77167(13) 0.55347(11) 0.0235(3) Uani 1 1 d . . . . .
H30 H -0.201460 0.777077 0.563223 0.028 Uiso 1 1 calc R U . . .
C31 C -0.06138(13) 0.72511(12) 0.47642(11) 0.0190(3) Uani 1 1 d . . . . .
H31 H -0.101213 0.698210 0.434673 0.023 Uiso 1 1 calc R U . . .
C32 C 0.01989(12) 0.63075(11) 0.29932(9) 0.0136(2) Uani 1 1 d . . . . .
C33 C -0.04768(13) 0.70396(12) 0.23637(10) 0.0177(3) Uani 1 1 d . . . . .
H33 H -0.028141 0.767095 0.218809 0.021 Uiso 1 1 calc R U . . .
C34 C -0.14341(14) 0.68635(14) 0.19866(12) 0.0236(3) Uani 1 1 d . . . . .
H34 H -0.188789 0.737280 0.155741 0.028 Uiso 1 1 calc R U . . .
C35 C -0.17270(14) 0.59433(14) 0.22372(12) 0.0254(3) Uani 1 1 d . . . . .
H35 H -0.237576 0.581750 0.197509 0.031 Uiso 1 1 calc R U . . .
C36 C -0.10708(15) 0.52096(13) 0.28700(12) 0.0249(3) Uani 1 1 d . . . . .
H36 H -0.127498 0.458250 0.304528 0.030 Uiso 1 1 calc R U . . .
C37 C -0.01135(14) 0.53848(12) 0.32513(11) 0.0200(3) Uani 1 1 d . . . . .
H37 H 0.033016 0.487904 0.368740 0.024 Uiso 1 1 calc R U . . .
C38 C 0.22622(12) 0.52666(11) 0.39454(10) 0.0135(2) Uani 1 1 d . . . . .
C39 C 0.26559(13) 0.50078(12) 0.48207(10) 0.0174(3) Uani 1 1 d . . . . .
H39 H 0.241019 0.552690 0.526217 0.021 Uiso 1 1 calc R U . . .
C40 C 0.34121(14) 0.39851(13) 0.50502(12) 0.0240(3) Uani 1 1 d . . . . .
H40 H 0.368000 0.381123 0.564741 0.029 Uiso 1 1 calc R U . . .
C41 C 0.37723(14) 0.32238(12) 0.44088(13) 0.0264(4) Uani 1 1 d . . . . .
H41 H 0.429771 0.253423 0.456504 0.032 Uiso 1 1 calc R U . . .
C42 C 0.33670(14) 0.34667(12) 0.35388(12) 0.0240(3) Uani 1 1 d . . . . .
H42 H 0.360410 0.294079 0.310249 0.029 Uiso 1 1 calc R U . . .
C43 C 0.26125(13) 0.44831(11) 0.33083(11) 0.0179(3) Uani 1 1 d . . . . .
H43 H 0.233250 0.464727 0.271381 0.022 Uiso 1 1 calc R U . . .
Ga1 Ga 0.63743(2) -0.00633(2) 0.32147(2) 0.01537(4) Uani 1 1 d . . . . .
Cl1 Cl 0.76672(3) -0.01025(4) 0.20399(3) 0.02980(9) Uani 1 1 d . . . . .
Cl2 Cl 0.46221(3) 0.08578(3) 0.26144(3) 0.02177(7) Uani 1 1 d . . . . .
C44 C 0.63127(16) -0.15248(13) 0.35200(12) 0.0262(3) Uani 1 1 d . . . . .
H44A H 0.697469 -0.191316 0.389927 0.039 Uiso 1 1 calc R U . . .
H44B H 0.635821 -0.190158 0.296755 0.039 Uiso 1 1 calc R U . . .
H44C H 0.557464 -0.148646 0.384515 0.039 Uiso 1 1 calc R U . . .
C45 C 0.67844(16) 0.08423(15) 0.41159(12) 0.0287(4) Uani 1 1 d . . . . .
H45A H 0.626663 0.088975 0.464832 0.043 Uiso 1 1 calc R U . . .
H45B H 0.668323 0.156288 0.384453 0.043 Uiso 1 1 calc R U . . .
H45C H 0.760189 0.051233 0.429085 0.043 Uiso 1 1 calc R U . . .
C1S C 1.00490(16) 0.75877(15) 0.83835(11) 0.0262(3) Uani 1 1 d . . . . .
H1S H 1.039199 0.717633 0.788462 0.031 Uiso 1 1 calc R U . . .
C2S C 1.06657(14) 0.81421(13) 0.87968(12) 0.0235(3) Uani 1 1 d . . . . .
H2S H 1.142287 0.812849 0.857239 0.028 Uiso 1 1 calc R U . . .
C3S C 1.01829(16) 0.87188(13) 0.95385(12) 0.0255(3) Uani 1 1 d . . . . .
H3S H 1.061441 0.909332 0.982654 0.031 Uiso 1 1 calc R U . . .
C4S C 0.90739(17) 0.87530(14) 0.98633(12) 0.0307(4) Uani 1 1 d . . . . .
H4S H 0.874734 0.914386 1.037629 0.037 Uiso 1 1 calc R U . . .
C5S C 0.84402(16) 0.82115(17) 0.94339(13) 0.0345(4) Uani 1 1 d . . . . .
H5S H 0.767402 0.824153 0.964768 0.041 Uiso 1 1 calc R U . . .
C6S C 0.89296(17) 0.76264(17) 0.86917(13) 0.0316(4) Uani 1 1 d . . . . .
H6S H 0.849989 0.725544 0.839730 0.038 Uiso 1 1 calc R 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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 Ru1 C5 93.67(6) . . ?
C1 Ru1 C6 127.43(6) . . ?
C5 Ru1 C6 36.39(6) . . ?
C1 Ru1 C4 81.64(6) . . ?
C5 Ru1 C4 36.49(6) . . ?
C6 Ru1 C4 64.97(6) . . ?
C1 Ru1 C3 99.80(6) . . ?
C5 Ru1 C3 65.20(6) . . ?
C6 Ru1 C3 76.38(5) . . ?
C4 Ru1 C3 35.73(6) . . ?
C1 Ru1 C2 134.82(6) . . ?
C5 Ru1 C2 76.63(6) . . ?
C6 Ru1 C2 64.38(5) . . ?
C4 Ru1 C2 64.31(6) . . ?
C3 Ru1 C2 35.92(6) . . ?
C1 Ru1 C7 156.39(5) . . ?
C5 Ru1 C7 64.55(6) . . ?
C6 Ru1 C7 35.71(5) . . ?
C4 Ru1 C7 75.32(5) . . ?
C3 Ru1 C7 63.78(5) . . ?
C2 Ru1 C7 35.19(5) . . ?
C1 Ru1 P2 87.50(4) . . ?
C5 Ru1 P2 100.41(4) . . ?
C6 Ru1 P2 87.91(4) . . ?
C4 Ru1 P2 133.66(4) . . ?
C3 Ru1 P2 164.05(4) . . ?
C2 Ru1 P2 137.46(4) . . ?
C7 Ru1 P2 104.64(4) . . ?
C1 Ru1 P1 87.89(4) . . ?
C5 Ru1 P1 163.20(4) . . ?
C6 Ru1 P1 144.64(4) . . ?
C4 Ru1 P1 127.80(4) . . ?
C3 Ru1 P1 98.04(4) . . ?
C2 Ru1 P1 90.42(4) . . ?
C7 Ru1 P1 110.28(4) . . ?
P2 Ru1 P1 96.366(17) . . ?
C20 P1 C8 102.69(6) . . ?
C20 P1 C14 101.17(6) . . ?
C8 P1 C14 99.17(6) . . ?
C20 P1 Ru1 115.85(5) . . ?
C8 P1 Ru1 108.60(5) . . ?
C14 P1 Ru1 126.02(5) . . ?
C38 P2 C32 100.75(6) . . ?
C38 P2 C26 103.89(6) . . ?
C32 P2 C26 100.69(6) . . ?
C38 P2 Ru1 118.49(5) . . ?
C32 P2 Ru1 120.46(5) . . ?
C26 P2 Ru1 110.03(5) . . ?
Ru1 C1 H1A 109.5 . . ?
Ru1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Ru1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 120.72(14) . . ?
C7 C2 Ru1 74.22(8) . . ?
C3 C2 Ru1 71.94(8) . . ?
C7 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
Ru1 C2 H2 126.0 . . ?
C4 C3 C2 119.27(14) . . ?
C4 C3 Ru1 71.10(8) . . ?
C2 C3 Ru1 72.13(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
Ru1 C3 H3 128.6 . . ?
C3 C4 C5 120.92(14) . . ?
C3 C4 Ru1 73.16(8) . . ?
C5 C4 Ru1 71.08(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
Ru1 C4 H4 128.5 . . ?
C6 C5 C4 119.05(14) . . ?
C6 C5 Ru1 72.40(8) . . ?
C4 C5 Ru1 72.43(8) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
Ru1 C5 H5 126.6 . . ?
C5 C6 C7 120.61(14) . . ?
C5 C6 Ru1 71.21(8) . . ?
C7 C6 Ru1 75.15(8) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
Ru1 C6 H6 125.7 . . ?
C2 C7 C6 119.15(14) . . ?
C2 C7 Ru1 70.58(8) . . ?
C6 C7 Ru1 69.14(8) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
Ru1 C7 H7 132.8 . . ?
C9 C8 C13 118.78(13) . . ?
C9 C8 P1 123.66(11) . . ?
C13 C8 P1 117.47(11) . . ?
C8 C9 C10 120.41(14) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.27(14) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.85(14) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.93(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.73(14) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 118.47(12) . . ?
C15 C14 P1 123.35(10) . . ?
C19 C14 P1 117.83(10) . . ?
C14 C15 C16 120.58(13) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.33(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.83(13) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.02(13) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.76(13) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C25 118.49(12) . . ?
C21 C20 P1 117.66(10) . . ?
C25 C20 P1 123.84(10) . . ?
C22 C21 C20 121.05(13) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.88(13) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.74(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.44(14) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 120.38(13) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 118.28(13) . . ?
C31 C26 P2 121.71(11) . . ?
C27 C26 P2 119.96(11) . . ?
C28 C27 C26 120.70(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.26(14) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.67(14) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.46(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.62(14) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 118.54(13) . . ?
C33 C32 P2 120.61(11) . . ?
C37 C32 P2 120.47(11) . . ?
C32 C33 C34 121.07(14) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.98(15) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.78(14) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.40(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.23(15) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C39 C38 C43 119.15(13) . . ?
C39 C38 P2 122.67(11) . . ?
C43 C38 P2 118.10(11) . . ?
C38 C39 C40 120.08(15) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.20(16) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.18(14) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.77(15) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 120.58(15) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C44 Ga1 C45 122.85(8) . . ?
C44 Ga1 Cl2 106.10(5) . . ?
C45 Ga1 Cl2 109.10(5) . . ?
C44 Ga1 Cl1 109.41(6) . . ?
C45 Ga1 Cl1 104.65(6) . . ?
Cl2 Ga1 Cl1 103.06(2) . . ?
Ga1 C44 H44A 109.5 . . ?
Ga1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Ga1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Ga1 C45 H45A 109.5 . . ?
Ga1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Ga1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2S C1S C6S 120.39(17) . . ?
C2S C1S H1S 119.8 . . ?
C6S C1S H1S 119.8 . . ?
C1S C2S C3S 120.03(16) . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S C4S 120.34(17) . . ?
C2S C3S H3S 119.8 . . ?
C4S C3S H3S 119.8 . . ?
C3S C4S C5S 119.63(17) . . ?
C3S C4S H4S 120.2 . . ?
C5S C4S H4S 120.2 . . ?
C6S C5S C4S 119.97(17) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C1S C6S C5S 119.63(17) . . ?
C1S C6S H6S 120.2 . . ?
C5S C6S H6S 120.2 . . ?
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 C1 2.1559(14) . ?
Ru1 C5 2.2509(14) . ?
Ru1 C6 2.2662(14) . ?
Ru1 C4 2.2685(14) . ?
Ru1 C3 2.2950(15) . ?
Ru1 C2 2.2974(14) . ?
Ru1 C7 2.3442(14) . ?
Ru1 P2 2.3496(4) . ?
Ru1 P1 2.3703(4) . ?
P1 C20 1.8354(13) . ?
P1 C8 1.8434(14) . ?
P1 C14 1.8436(14) . ?
P2 C38 1.8274(14) . ?
P2 C32 1.8357(14) . ?
P2 C26 1.8458(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.404(2) . ?
C2 C3 1.416(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.3945(19) . ?
C8 C13 1.4009(19) . ?
C9 C10 1.399(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3944(19) . ?
C14 C19 1.4075(19) . ?
C15 C16 1.3968(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3908(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3971(19) . ?
C20 C25 1.4031(19) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.401(2) . ?
C26 C27 1.400(2) . ?
C27 C28 1.395(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.389(2) . ?
C32 C37 1.405(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.393(2) . ?
C38 C43 1.401(2) . ?
C39 C40 1.398(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
Ga1 C44 1.9709(16) . ?
Ga1 C45 2.0257(15) . ?
Ga1 Cl2 2.2633(5) . ?
Ga1 Cl1 2.2822(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S C2S 1.377(2) . ?
C1S C6S 1.388(3) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.383(2) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.385(3) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.392(3) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.391(3) . ?
C5S H5S 0.9500 . ?
C6S H6S 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
C7 C2 C3 C4 3.0(2) . . . . ?
Ru1 C2 C3 C4 -55.19(12) . . . . ?
C7 C2 C3 Ru1 58.23(12) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
Ru1 C3 C4 C5 -54.81(12) . . . . ?
C2 C3 C4 Ru1 55.69(12) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
Ru1 C4 C5 C6 -57.40(12) . . . . ?
C3 C4 C5 Ru1 55.79(12) . . . . ?
C4 C5 C6 C7 -1.5(2) . . . . ?
Ru1 C5 C6 C7 -58.94(12) . . . . ?
C4 C5 C6 Ru1 57.42(12) . . . . ?
C3 C2 C7 C6 -6.1(2) . . . . ?
Ru1 C2 C7 C6 51.04(12) . . . . ?
C3 C2 C7 Ru1 -57.14(12) . . . . ?
C5 C6 C7 C2 5.3(2) . . . . ?
Ru1 C6 C7 C2 -51.70(12) . . . . ?
C5 C6 C7 Ru1 57.04(12) . . . . ?
C20 P1 C8 C9 16.19(13) . . . . ?
C14 P1 C8 C9 119.93(12) . . . . ?
Ru1 P1 C8 C9 -107.00(12) . . . . ?
C20 P1 C8 C13 -167.25(11) . . . . ?
C14 P1 C8 C13 -63.50(12) . . . . ?
Ru1 P1 C8 C13 69.57(11) . . . . ?
C13 C8 C9 C10 -1.2(2) . . . . ?
P1 C8 C9 C10 175.32(11) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C10 C11 C12 C13 -1.0(2) . . . . ?
C11 C12 C13 C8 -0.7(2) . . . . ?
C9 C8 C13 C12 1.8(2) . . . . ?
P1 C8 C13 C12 -174.91(11) . . . . ?
C20 P1 C14 C15 -103.09(12) . . . . ?
C8 P1 C14 C15 151.92(12) . . . . ?
Ru1 P1 C14 C15 30.79(14) . . . . ?
C20 P1 C14 C19 69.89(11) . . . . ?
C8 P1 C14 C19 -35.11(12) . . . . ?
Ru1 P1 C14 C19 -156.23(8) . . . . ?
C19 C14 C15 C16 -1.0(2) . . . . ?
P1 C14 C15 C16 171.96(11) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C18 1.1(2) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C15 C14 C19 C18 1.3(2) . . . . ?
P1 C14 C19 C18 -171.99(11) . . . . ?
C8 P1 C20 C21 -80.99(12) . . . . ?
C14 P1 C20 C21 176.83(11) . . . . ?
Ru1 P1 C20 C21 37.20(12) . . . . ?
C8 P1 C20 C25 98.30(12) . . . . ?
C14 P1 C20 C25 -3.88(13) . . . . ?
Ru1 P1 C20 C25 -143.51(10) . . . . ?
C25 C20 C21 C22 -0.7(2) . . . . ?
P1 C20 C21 C22 178.66(11) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 C20 0.3(2) . . . . ?
C21 C20 C25 C24 0.2(2) . . . . ?
P1 C20 C25 C24 -179.06(11) . . . . ?
C38 P2 C26 C31 -102.80(13) . . . . ?
C32 P2 C26 C31 1.22(13) . . . . ?
Ru1 P2 C26 C31 129.38(11) . . . . ?
C38 P2 C26 C27 79.61(12) . . . . ?
C32 P2 C26 C27 -176.37(11) . . . . ?
Ru1 P2 C26 C27 -48.21(12) . . . . ?
C31 C26 C27 C28 0.8(2) . . . . ?
P2 C26 C27 C28 178.43(11) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C27 C28 C29 C30 -0.5(2) . . . . ?
C28 C29 C30 C31 1.2(2) . . . . ?
C29 C30 C31 C26 -0.9(2) . . . . ?
C27 C26 C31 C30 -0.1(2) . . . . ?
P2 C26 C31 C30 -177.71(12) . . . . ?
C38 P2 C32 C33 -159.47(12) . . . . ?
C26 P2 C32 C33 94.01(12) . . . . ?
Ru1 P2 C32 C33 -27.02(14) . . . . ?
C38 P2 C32 C37 27.75(13) . . . . ?
C26 P2 C32 C37 -78.78(13) . . . . ?
Ru1 P2 C32 C37 160.20(10) . . . . ?
C37 C32 C33 C34 -0.7(2) . . . . ?
P2 C32 C33 C34 -173.64(12) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C32 -0.3(2) . . . . ?
C33 C32 C37 C36 0.9(2) . . . . ?
P2 C32 C37 C36 173.84(12) . . . . ?
C32 P2 C38 C39 -132.10(12) . . . . ?
C26 P2 C38 C39 -28.13(13) . . . . ?
Ru1 P2 C38 C39 94.25(12) . . . . ?
C32 P2 C38 C43 51.22(12) . . . . ?
C26 P2 C38 C43 155.19(11) . . . . ?
Ru1 P2 C38 C43 -82.42(12) . . . . ?
C43 C38 C39 C40 1.4(2) . . . . ?
P2 C38 C39 C40 -175.21(11) . . . . ?
C38 C39 C40 C41 -0.1(2) . . . . ?
C39 C40 C41 C42 -1.2(2) . . . . ?
C40 C41 C42 C43 1.0(2) . . . . ?
C41 C42 C43 C38 0.3(2) . . . . ?
C39 C38 C43 C42 -1.6(2) . . . . ?
P2 C38 C43 C42 175.23(11) . . . . ?
C6S C1S C2S C3S 1.7(3) . . . . ?
C1S C2S C3S C4S -0.8(3) . . . . ?
C2S C3S C4S C5S -0.6(3) . . . . ?
C3S C4S C5S C6S 1.0(3) . . . . ?
C2S C1S C6S C5S -1.3(3) . . . . ?
C4S C5S C6S C1S -0.1(3) . . . . ?
