#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:49:51 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517796.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_4517796
loop_
_publ_author_name
'Erickson, Jeremy D.'
'Preston, Andrew Z.'
'Linehan, John C.'
'Wiedner, Eric S.'
_publ_section_title
;
 Enhanced Hydrogenation of Carbon Dioxide to Methanol by a Ruthenium
 Complex with a Charged Outer-Coordination Sphere
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              7419
_journal_page_last               7423
_journal_paper_doi               10.1021/acscatal.0c02268
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H48 N4 P3 Ru, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C51 H51 F9 N5 O9 P3 Ru S3'
_chemical_formula_weight         1339.12
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6221(6)
_cell_length_b                   20.3106(10)
_cell_length_c                   22.3941(10)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      2.63
_cell_volume                     5741.0(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            222364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.598
_diffrn_reflns_theta_min         2.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1093 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.8726. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             2728
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes, acetonitrile'
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 8630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         20904
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0376
_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)+(0.0455P)²+5.2525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                19882
_reflns_number_total             20904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c02268_si_002.cif
_cod_data_source_block           jde87_01_final_a
_cod_depositor_comments
;Adding full bibliography for 4517796.cif.

 Adding full bibliography for 4517796.cif.
;
_cod_database_code               4517796
_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.
;
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-F7 \\sim C48-F9 \\sim C48-F8
 with sigma of 0.1
 S3-O9 \\sim S3-O8 \\sim S3-O7
 with sigma of 0.1
 S3-O7 \\sim S3A-O7A
 with sigma of 0.02
 S3-O8 \\sim S3A-O8A
 with sigma of 0.02
 S3-O9 \\sim S3A-O9A
 with sigma of 0.02
 S3-C48 \\sim S3A-C48A
 with sigma of 0.02
 F7-C48 \\sim F7A-C48A
 with sigma of 0.02
 F8-C48 \\sim F8A-C48A
 with sigma of 0.02
 F9-C48 \\sim F9A-C48A
 with sigma of 0.02
 S3-F7 \\sim S3A-F7A
 with sigma of 0.04
 S3-F8 \\sim S3A-F8A
 with sigma of 0.04
 S3-F9 \\sim S3A-F9A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-O9 \\sim O7A-O9A
 with sigma of 0.04
 O7-C48 \\sim O7A-C48A
 with sigma of 0.04
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 O8-C48 \\sim O8A-C48A
 with sigma of 0.04
 O9-C48 \\sim O9A-C48A
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
3. Others
 Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(H15)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: S3(0.75) O7(0.75) O8(0.75) O9(0.75) F7(0.75) F8(0.75) F9(0.75)
 C48(0.75) S3A(0.25) O7A(0.25) O8A(0.25) O9A(0.25) C48A(0.25) F7A(0.25)
 F9A(0.25) F8A(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C15(H15A), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C12(H12), C13(H13), C14(H14),
  C14A(H14A), C13A(H13A), C12A(H12A)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C51(H51A,H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.38946(2) 0.49145(2) 0.64927(2) 0.01350(4) Uani 1 1 d . . . . .
P1 P 0.23405(6) 0.45830(4) 0.69377(4) 0.01769(14) Uani 1 1 d . . . . .
P2 P 0.42309(6) 0.55028(4) 0.73448(3) 0.01609(13) Uani 1 1 d . . . . .
P3 P 0.48400(6) 0.40881(4) 0.69484(3) 0.01471(12) Uani 1 1 d . . . . .
N1 N 0.3583(2) 0.43243(13) 0.79706(12) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.3089(2) 0.56391(13) 0.60077(12) 0.0190(5) Uani 1 1 d . . . . .
N3 N 0.3528(2) 0.43686(14) 0.57239(12) 0.0193(5) Uani 1 1 d . . . . .
N4 N 0.5177(2) 0.53016(13) 0.60042(11) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.3490(3) 0.40741(18) 0.86069(14) 0.0263(7) Uani 1 1 d . . . . .
H1A H 0.311321 0.439997 0.885010 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.419910 0.400238 0.877228 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.309585 0.365819 0.860930 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.2466(3) 0.44533(17) 0.77517(14) 0.0235(6) Uani 1 1 d . . . . .
H2A H 0.218762 0.484748 0.795924 0.028 Uiso 1 1 calc R . . . .
H2B H 0.201408 0.407538 0.786654 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4224(3) 0.49514(16) 0.80067(12) 0.0215(5) Uani 1 1 d . . . . .
H3A H 0.496728 0.482907 0.809484 0.026 Uiso 1 1 calc R . . . .
H3B H 0.396079 0.520846 0.835168 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4119(2) 0.37796(15) 0.76098(13) 0.0185(5) Uani 1 1 d . . . . .
H4A H 0.357349 0.346106 0.747746 0.022 Uiso 1 1 calc R . . . .
H4B H 0.462195 0.354179 0.787160 0.022 Uiso 1 1 calc R . . . .
C5 C 0.1264(2) 0.51781(15) 0.68722(13) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.0898(3) 0.55785(17) 0.73315(14) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.117004 0.552682 0.772425 0.026 Uiso 1 1 calc R . . . .
C7 C 0.0132(3) 0.60563(18) 0.72151(15) 0.0258(6) Uani 1 1 d . . . . .
H7 H -0.011000 0.633386 0.752822 0.031 Uiso 1 1 calc R . . . .
C8 C -0.0280(3) 0.61285(18) 0.66438(15) 0.0255(6) Uani 1 1 d . . . . .
H8 H -0.080302 0.645422 0.656735 0.031 Uiso 1 1 calc R . . . .
C9 C 0.0072(3) 0.5724(2) 0.61832(16) 0.0271(7) Uani 1 1 d . . . . .
H9 H -0.020478 0.577437 0.579135 0.032 Uiso 1 1 calc R . . . .
C10 C 0.0828(2) 0.52484(17) 0.63002(15) 0.0233(6) Uani 1 1 d . . . . .
H10 H 0.105554 0.496503 0.598805 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1714(3) 0.38133(18) 0.66975(19) 0.0296(7) Uani 1 1 d D . . . .
C15 C 0.1792(3) 0.27199(19) 0.6272(2) 0.0332(8) Uani 1 1 d . . . . .
H15 H 0.221558 0.235311 0.616069 0.040 Uiso 0.634(14) 1 calc R . P A 1
H15A H 0.210139 0.242302 0.599414 0.040 Uiso 0.366(14) 1 calc R . P A 2
C16 C 0.2275(3) 0.33060(15) 0.64369(15) 0.0226(6) Uani 1 1 d . . . . .
H16 H 0.301294 0.335952 0.636862 0.027 Uiso 1 1 calc R . . . .
C17 C 0.3351(3) 0.61864(15) 0.75283(14) 0.0191(5) Uani 1 1 d . . . . .
C18 C 0.2922(3) 0.63050(19) 0.80957(16) 0.0291(7) Uani 1 1 d . . . . .
H18 H 0.300262 0.598909 0.840519 0.035 Uiso 1 1 calc R . . . .
C19 C 0.2378(4) 0.6889(2) 0.82017(19) 0.0446(12) Uani 1 1 d . . . . .
H19 H 0.208130 0.696630 0.858515 0.054 Uiso 1 1 calc R . . . .
C20 C 0.2261(5) 0.7359(2) 0.7759(2) 0.0474(12) Uani 1 1 d . . . . .
H20 H 0.189647 0.775791 0.783932 0.057 Uiso 1 1 calc R . . . .
C21 C 0.2680(3) 0.72422(19) 0.71970(18) 0.0326(8) Uani 1 1 d . . . . .
H21 H 0.260659 0.756423 0.689214 0.039 Uiso 1 1 calc R . . . .
C22 C 0.3203(3) 0.66595(16) 0.70783(15) 0.0228(6) Uani 1 1 d . . . . .
H22 H 0.346610 0.657773 0.668788 0.027 Uiso 1 1 calc R . . . .
C23 C 0.5514(2) 0.59163(15) 0.74141(13) 0.0189(5) Uani 1 1 d . . . . .
C24 C 0.6212(3) 0.58315(18) 0.78926(15) 0.0264(6) Uani 1 1 d . . . . .
H24 H 0.605517 0.551851 0.819521 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7137(3) 0.6205(2) 0.79274(18) 0.0309(7) Uani 1 1 d . . . . .
H25 H 0.761311 0.614117 0.825088 0.037 Uiso 1 1 calc R . . . .
C26 C 0.7364(3) 0.66668(19) 0.74925(18) 0.0300(7) Uani 1 1 d . . . . .
H26 H 0.799479 0.692002 0.751780 0.036 Uiso 1 1 calc R . . . .
C27 C 0.6667(3) 0.67621(18) 0.70165(16) 0.0254(6) Uani 1 1 d . . . . .
H27 H 0.681894 0.708249 0.671950 0.031 Uiso 1 1 calc R . . . .
C28 C 0.5753(3) 0.63867(16) 0.69796(15) 0.0220(6) Uani 1 1 d . . . . .
H28 H 0.528211 0.645024 0.665380 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6181(2) 0.42548(14) 0.72272(13) 0.0180(5) Uani 1 1 d . . . . .
C30 C 0.6550(3) 0.40471(17) 0.77844(15) 0.0235(6) Uani 1 1 d . . . . .
H30 H 0.609196 0.381079 0.804413 0.028 Uiso 1 1 calc R . . . .
C31 C 0.7583(3) 0.41838(19) 0.79615(16) 0.0280(7) Uani 1 1 d . . . . .
H31 H 0.781929 0.404912 0.834521 0.034 Uiso 1 1 calc R . . . .
C32 C 0.8267(3) 0.4514(2) 0.75848(18) 0.0300(7) Uani 1 1 d . . . . .
H32 H 0.896812 0.461083 0.771163 0.036 Uiso 1 1 calc R . . . .
C33 C 0.7931(3) 0.4702(2) 0.7024(2) 0.0373(9) Uani 1 1 d . . . . .
H33 H 0.840484 0.491824 0.675931 0.045 Uiso 1 1 calc R . . . .
C34 C 0.6886(3) 0.4571(2) 0.68463(17) 0.0314(8) Uani 1 1 d . . . . .
H34 H 0.665641 0.470162 0.645990 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5064(2) 0.33585(14) 0.64956(15) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.4867(3) 0.27166(17) 0.66845(17) 0.0267(6) Uani 1 1 d . . . . .
H36 H 0.462182 0.263528 0.707874 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5030(4) 0.21960(17) 0.6293(2) 0.0341(8) Uani 1 1 d . . . . .
H37 H 0.488074 0.175903 0.641825 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5410(4) 0.23078(18) 0.57185(18) 0.0324(8) Uani 1 1 d . . . . .
H38 H 0.551312 0.195015 0.545128 0.039 Uiso 1 1 calc R . . . .
C39 C 0.5637(3) 0.29429(18) 0.55405(16) 0.0287(7) Uani 1 1 d . . . . .
H39 H 0.591507 0.302033 0.515261 0.034 Uiso 1 1 calc R . . . .
C40 C 0.5462(3) 0.34688(16) 0.59224(14) 0.0224(6) Uani 1 1 d . . . . .
H40 H 0.561253 0.390463 0.579404 0.027 Uiso 1 1 calc R . . . .
C41 C 0.2751(3) 0.59613(15) 0.56366(14) 0.0209(5) Uani 1 1 d . . . . .
C42 C 0.2287(3) 0.63644(17) 0.51701(17) 0.0299(7) Uani 1 1 d . . . . .
H42A H 0.280132 0.642344 0.484679 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.209362 0.679509 0.533461 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.165159 0.614691 0.501365 0.045 Uiso 1 1 calc GR . . . .
C43 C 0.3248(3) 0.4071(2) 0.53244(16) 0.0299(7) Uani 1 1 d . . . . .
C44 C 0.2931(5) 0.3636(3) 0.4839(2) 0.0581(17) Uani 1 1 d . . . . .
H44A H 0.327495 0.377741 0.446806 0.087 Uiso 1 1 calc GR . . . .
H44B H 0.215982 0.365491 0.478947 0.087 Uiso 1 1 calc GR . . . .
H44C H 0.314427 0.318407 0.493245 0.087 Uiso 1 1 calc GR . . . .
C45 C 0.5722(3) 0.56022(16) 0.57037(14) 0.0203(5) Uani 1 1 d . . . . .
C46 C 0.6445(3) 0.6001(2) 0.53488(17) 0.0301(7) Uani 1 1 d . . . . .
H46A H 0.656003 0.579053 0.496051 0.045 Uiso 1 1 calc GR . . . .
H46B H 0.712357 0.604241 0.555851 0.045 Uiso 1 1 calc GR . . . .
H46C H 0.613898 0.643976 0.528861 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.0576(5) 0.3755(3) 0.6679(4) 0.0288(16) Uani 0.634(14) 1 d D . P A 1
H12 H 0.015093 0.411464 0.680709 0.035 Uiso 0.634(14) 1 calc R . P A 1
C13 C 0.0087(6) 0.3182(4) 0.6476(4) 0.0392(19) Uani 0.634(14) 1 d D . P A 1
H13 H -0.066377 0.314813 0.648101 0.047 Uiso 0.634(14) 1 calc R . P A 1
C14 C 0.0685(7) 0.2664(4) 0.6267(4) 0.0332(16) Uani 0.634(14) 1 d D . P A 1
H14 H 0.035316 0.227539 0.612319 0.040 Uiso 0.634(14) 1 calc R . P A 1
S1 S 0.47379(7) 0.76353(4) 0.57756(4) 0.02097(14) Uani 1 1 d . . . . .
F1 F 0.3580(3) 0.7860(2) 0.48168(14) 0.0654(10) Uani 1 1 d . . . . .
F2 F 0.2757(2) 0.80017(15) 0.56374(15) 0.0502(7) Uani 1 1 d . . . . .
F3 F 0.3902(4) 0.87149(15) 0.5342(3) 0.0918(16) Uani 1 1 d . . . . .
O1 O 0.5679(3) 0.77788(17) 0.54394(16) 0.0429(8) Uani 1 1 d . . . . .
O2 O 0.4387(2) 0.69618(12) 0.57482(11) 0.0257(5) Uani 1 1 d . . . . .
O3 O 0.4693(3) 0.79263(15) 0.63608(13) 0.0355(6) Uani 1 1 d . . . . .
C47 C 0.3695(4) 0.8076(2) 0.5374(2) 0.0409(10) Uani 1 1 d . . . . .
S2 S -0.06068(6) 0.97916(4) 0.59848(3) 0.02136(15) Uani 1 1 d . . . . .
F4 F 0.13821(19) 1.01333(17) 0.58641(14) 0.0500(7) Uani 1 1 d . . . . .
F5 F 0.0448(3) 1.08360(14) 0.63355(12) 0.0483(7) Uani 1 1 d . . . . .
F6 F 0.0304(2) 1.07545(17) 0.53862(13) 0.0510(8) Uani 1 1 d . . . . .
O4 O -0.0548(3) 0.94088(18) 0.54449(13) 0.0419(8) Uani 1 1 d . . . . .
O5 O -0.0285(2) 0.94540(13) 0.65205(13) 0.0296(5) Uani 1 1 d . . . . .
O6 O -0.1551(2) 1.01862(16) 0.60551(14) 0.0363(6) Uani 1 1 d . . . . .
C49 C 0.0434(3) 1.0411(2) 0.58883(16) 0.0286(7) Uani 1 1 d . . . . .
S3 S 0.53246(9) 1.04631(5) 0.52577(5) 0.02237(19) Uiso 0.75 1 d D . P B 1
O7 O 0.5597(4) 0.9783(2) 0.51708(18) 0.0290(8) Uiso 0.75 1 d D . P B 1
O8 O 0.5587(4) 1.0729(2) 0.58386(18) 0.0281(8) Uiso 0.75 1 d D . P B 1
O9 O 0.5589(4) 1.0888(3) 0.4777(2) 0.0518(12) Uiso 0.75 1 d D . P B 1
F7 F 0.3481(6) 1.0291(4) 0.4689(3) 0.093(2) Uiso 0.75 1 d D . P B 1
F8 F 0.3543(6) 1.0085(4) 0.5709(3) 0.109(2) Uiso 0.75 1 d D . P B 1
F9 F 0.3492(6) 1.1118(4) 0.5278(4) 0.103(2) Uiso 0.75 1 d D . P B 1
C48 C 0.3872(8) 1.0436(5) 0.5301(5) 0.070(2) Uiso 0.75 1 d D . P B 1
N5 N -0.1510(4) 0.7935(2) 0.6704(3) 0.0649(16) Uani 1 1 d . . . . .
C50 C -0.0736(4) 0.7933(2) 0.6441(3) 0.0488(12) Uani 1 1 d . . . . .
C51 C 0.0254(4) 0.7923(3) 0.6117(3) 0.0599(16) Uani 1 1 d . . . . .
H51A H 0.016668 0.766913 0.574848 0.090 Uiso 1 1 calc GR . . . .
H51B H 0.080316 0.771932 0.636485 0.090 Uiso 1 1 calc GR . . . .
H51C H 0.046278 0.837515 0.601832 0.090 Uiso 1 1 calc GR . . . .
S3A S 0.4741(3) 1.0250(2) 0.55015(18) 0.0318(7) Uiso 0.25 1 d D . P C 2
O7A O 0.5328(11) 0.9865(7) 0.5078(6) 0.036(3) Uiso 0.25 1 d D . P C 2
O8A O 0.3911(7) 0.9878(5) 0.5894(4) 0.0215(15) Uiso 0.25 1 d D . P C 2
O9A O 0.5249(9) 1.0755(5) 0.5831(4) 0.0172(18) Uiso 0.25 1 d D . P C 2
C48A C 0.3859(10) 1.0633(6) 0.5042(5) 0.020(2) Uiso 0.25 1 d D . P C 2
F7A F 0.4326(13) 1.1068(8) 0.4645(7) 0.068(4) Uiso 0.25 1 d D . P C 2
F9A F 0.3318(7) 1.0949(5) 0.5506(4) 0.0285(17) Uiso 0.25 1 d D . P C 2
F8A F 0.3354(6) 1.0082(4) 0.4920(4) 0.0247(15) Uiso 0.25 1 d D . P C 2
C14A C 0.0797(11) 0.2598(6) 0.6551(11) 0.051(5) Uani 0.366(14) 1 d D . P A 2
H14A H 0.046376 0.218318 0.649215 0.061 Uiso 0.366(14) 1 calc R . P A 2
C13A C 0.0309(10) 0.3056(7) 0.6898(11) 0.063(6) Uani 0.366(14) 1 d D . P A 2
H13A H -0.037495 0.296286 0.705462 0.076 Uiso 0.366(14) 1 calc R . P A 2
C12A C 0.0785(9) 0.3663(5) 0.7033(8) 0.037(3) Uani 0.366(14) 1 d D . P A 2
H12A H 0.050751 0.395234 0.732716 0.045 Uiso 0.366(14) 1 calc R . P A 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 0.0000 0.0000 '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'
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'
S S 0.1246 0.1234 '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
P2 Ru1 P1 87.12(3) . . ?
P2 Ru1 P3 85.12(3) . . ?
P3 Ru1 P1 92.10(3) . . ?
N2 Ru1 P1 90.94(8) . . ?
N2 Ru1 P2 98.94(8) . . ?
N2 Ru1 P3 175.05(8) . . ?
N2 Ru1 N3 80.72(11) . . ?
N2 Ru1 N4 80.86(10) . . ?
N3 Ru1 P1 90.73(7) . . ?
N3 Ru1 P2 177.83(8) . . ?
N3 Ru1 P3 95.33(8) . . ?
N3 Ru1 N4 86.59(10) . . ?
N4 Ru1 P1 171.68(7) . . ?
N4 Ru1 P2 95.48(7) . . ?
N4 Ru1 P3 95.99(7) . . ?
C2 P1 Ru1 113.33(11) . . ?
C5 P1 Ru1 113.98(10) . . ?
C5 P1 C2 103.72(14) . . ?
C5 P1 C11 102.70(16) . . ?
C11 P1 Ru1 119.37(12) . . ?
C11 P1 C2 101.81(18) . . ?
C3 P2 Ru1 110.44(10) . . ?
C17 P2 Ru1 118.13(11) . . ?
C17 P2 C3 106.04(14) . . ?
C17 P2 C23 99.82(14) . . ?
C23 P2 Ru1 118.27(10) . . ?
C23 P2 C3 102.29(15) . . ?
C4 P3 Ru1 110.36(10) . . ?
C29 P3 Ru1 119.68(10) . . ?
C29 P3 C4 104.13(14) . . ?
C35 P3 Ru1 115.38(10) . . ?
C35 P3 C4 104.32(14) . . ?
C35 P3 C29 101.33(14) . . ?
C1 N1 C4 106.8(2) . . ?
C2 N1 C1 106.8(2) . . ?
C2 N1 C4 111.5(3) . . ?
C3 N1 C1 105.9(3) . . ?
C3 N1 C2 111.7(2) . . ?
C3 N1 C4 113.7(2) . . ?
C41 N2 Ru1 164.5(3) . . ?
C43 N3 Ru1 174.4(3) . . ?
C45 N4 Ru1 166.1(3) . . ?
N1 C2 P1 115.0(2) . . ?
N1 C3 P2 117.9(2) . . ?
N1 C4 P3 113.34(19) . . ?
C6 C5 P1 125.1(2) . . ?
C6 C5 C10 119.1(3) . . ?
C10 C5 P1 115.7(2) . . ?
C5 C6 C7 119.9(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 120.1(3) . . ?
C10 C9 C8 119.5(3) . . ?
C9 C10 C5 121.0(3) . . ?
C16 C11 P1 122.6(3) . . ?
C16 C11 C12 116.0(4) . . ?
C16 C11 C12A 119.0(6) . . ?
C12 C11 P1 120.5(4) . . ?
C12A C11 P1 112.5(6) . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 C14A 114.8(7) . . ?
C11 C16 C15 121.9(3) . . ?
C18 C17 P2 124.7(2) . . ?
C18 C17 C22 118.8(3) . . ?
C22 C17 P2 116.1(2) . . ?
C19 C18 C17 119.5(3) . . ?
C20 C19 C18 121.2(4) . . ?
C21 C20 C19 119.5(4) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C17 120.8(3) . . ?
C24 C23 P2 124.5(3) . . ?
C28 C23 P2 116.5(2) . . ?
C28 C23 C24 118.8(3) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 120.2(3) . . ?
C25 C26 C27 120.1(3) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C23 121.0(3) . . ?
C30 C29 P3 123.8(2) . . ?
C34 C29 P3 117.8(2) . . ?
C34 C29 C30 118.3(3) . . ?
C31 C30 C29 120.5(3) . . ?
C32 C31 C30 120.6(3) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 119.7(4) . . ?
C29 C34 C33 121.0(3) . . ?
C36 C35 P3 124.5(3) . . ?
C36 C35 C40 119.6(3) . . ?
C40 C35 P3 116.0(2) . . ?
C37 C36 C35 119.6(3) . . ?
C36 C37 C38 120.7(3) . . ?
C39 C38 C37 119.4(3) . . ?
C38 C39 C40 120.6(3) . . ?
C39 C40 C35 120.1(3) . . ?
N2 C41 C42 178.2(4) . . ?
N3 C43 C44 174.6(5) . . ?
N4 C45 C46 176.9(4) . . ?
C13 C12 C11 121.2(6) . . ?
C14 C13 C12 120.4(6) . . ?
C13 C14 C15 118.9(6) . . ?
O1 S1 O2 115.15(19) . . ?
O1 S1 O3 115.3(2) . . ?
O1 S1 C47 103.8(2) . . ?
O2 S1 C47 102.92(18) . . ?
O3 S1 O2 114.66(17) . . ?
O3 S1 C47 102.6(2) . . ?
F1 C47 S1 112.2(3) . . ?
F2 C47 S1 111.5(3) . . ?
F2 C47 F1 106.3(4) . . ?
F3 C47 S1 111.4(3) . . ?
F3 C47 F1 107.1(4) . . ?
F3 C47 F2 108.1(4) . . ?
O4 S2 O5 115.3(2) . . ?
O4 S2 O6 115.7(2) . . ?
O4 S2 C49 103.59(18) . . ?
O5 S2 O6 113.97(17) . . ?
O5 S2 C49 102.88(16) . . ?
O6 S2 C49 102.91(19) . . ?
F4 C49 S2 111.1(3) . . ?
F4 C49 F6 107.5(3) . . ?
F5 C49 S2 111.6(3) . . ?
F5 C49 F4 107.3(3) . . ?
F5 C49 F6 107.4(4) . . ?
F6 C49 S2 111.7(3) . . ?
O7 S3 O8 115.2(3) . . ?
O7 S3 C48 102.6(4) . . ?
O8 S3 C48 101.1(4) . . ?
O9 S3 O7 115.2(3) . . ?
O9 S3 O8 113.7(3) . . ?
O9 S3 C48 107.0(4) . . ?
F7 C48 S3 106.8(6) . . ?
F8 C48 S3 113.1(8) . . ?
F8 C48 F7 117.3(9) . . ?
F8 C48 F9 117.6(9) . . ?
F9 C48 S3 107.2(6) . . ?
F9 C48 F7 92.6(7) . . ?
N5 C50 C51 178.9(7) . . ?
O7A S3A O8A 117.1(7) . . ?
O7A S3A C48A 100.8(7) . . ?
O8A S3A C48A 97.1(6) . . ?
O9A S3A O7A 120.3(8) . . ?
O9A S3A O8A 111.1(6) . . ?
O9A S3A C48A 106.2(6) . . ?
F7A C48A S3A 113.6(10) . . ?
F7A C48A F9A 113.1(11) . . ?
F9A C48A S3A 94.6(7) . . ?
F8A C48A S3A 93.0(7) . . ?
F8A C48A F7A 127.9(11) . . ?
F8A C48A F9A 107.9(10) . . ?
C13A C14A C15 122.0(10) . . ?
C14A C13A C12A 122.0(12) . . ?
C13A C12A C11 115.3(11) . . ?
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 P1 2.3009(8) . ?
Ru1 P2 2.2912(8) . ?
Ru1 P3 2.2983(8) . ?
Ru1 N2 2.093(3) . ?
Ru1 N3 2.099(3) . ?
Ru1 N4 2.106(3) . ?
P1 C2 1.849(3) . ?
P1 C5 1.825(3) . ?
P1 C11 1.833(4) . ?
P2 C3 1.858(3) . ?
P2 C17 1.825(3) . ?
P2 C23 1.831(3) . ?
P3 C4 1.848(3) . ?
P3 C29 1.835(3) . ?
P3 C35 1.818(3) . ?
N1 C1 1.518(4) . ?
N1 C2 1.516(4) . ?
N1 C3 1.511(4) . ?
N1 C4 1.528(4) . ?
N2 C41 1.141(4) . ?
N3 C43 1.136(4) . ?
N4 C45 1.140(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.401(4) . ?
C6 C7 1.395(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.383(5) . ?
C11 C16 1.380(5) . ?
C11 C12 1.442(7) . ?
C11 C12A 1.426(11) . ?
C15 C16 1.388(5) . ?
C15 C14 1.403(10) . ?
C15 C14A 1.425(18) . ?
C17 C18 1.402(4) . ?
C17 C22 1.405(4) . ?
C18 C19 1.390(5) . ?
C19 C20 1.385(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.381(5) . ?
C23 C24 1.398(4) . ?
C23 C28 1.397(4) . ?
C24 C25 1.394(5) . ?
C25 C26 1.383(6) . ?
C26 C27 1.395(5) . ?
C27 C28 1.385(5) . ?
C29 C30 1.397(4) . ?
C29 C34 1.391(5) . ?
C30 C31 1.391(5) . ?
C31 C32 1.381(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.403(5) . ?
C35 C36 1.393(4) . ?
C35 C40 1.396(5) . ?
C36 C37 1.389(5) . ?
C37 C38 1.391(6) . ?
C38 C39 1.380(5) . ?
C39 C40 1.386(5) . ?
C41 C42 1.451(4) . ?
C43 C44 1.457(6) . ?
C45 C46 1.457(5) . ?
C12 C13 1.395(8) . ?
C13 C14 1.375(10) . ?
S1 O1 1.436(3) . ?
S1 O2 1.439(2) . ?
S1 O3 1.439(3) . ?
S1 C47 1.828(4) . ?
F1 C47 1.332(6) . ?
F2 C47 1.332(6) . ?
F3 C47 1.325(5) . ?
S2 O4 1.440(3) . ?
S2 O5 1.440(3) . ?
S2 O6 1.445(3) . ?
S2 C49 1.832(4) . ?
F4 C49 1.324(5) . ?
F5 C49 1.322(5) . ?
F6 C49 1.333(4) . ?
S3 O7 1.436(4) . ?
S3 O8 1.447(4) . ?
S3 O9 1.419(5) . ?
S3 C48 1.837(10) . ?
F7 C48 1.485(12) . ?
F8 C48 1.231(11) . ?
F9 C48 1.467(11) . ?
N5 C50 1.141(7) . ?
C50 C51 1.445(8) . ?
S3A O7A 1.436(12) . ?
S3A O8A 1.562(9) . ?
S3A O9A 1.418(10) . ?
S3A C48A 1.704(12) . ?
C48A F7A 1.385(17) . ?
C48A F9A 1.398(13) . ?
C48A F8A 1.318(13) . ?
C14A C13A 1.362(19) . ?
C13A C12A 1.403(15) . ?
