#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:18:23 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135478.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_4135478
loop_
_publ_author_name
'Ma, Senjie'
'Hill, Christopher K.'
'Olen, Casey L.'
'Hartwig, John F.'
_publ_section_title
;
 Ruthenium-Catalyzed Hydroamination of Unactivated Terminal Alkenes with
 Stoichiometric Amounts of Alkene and an Ammonia Surrogate by Sequential
 Oxidation and Reduction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11043
_journal_year                    2020
_chemical_formula_moiety
'C26 H53 F6 N3 O4 P3 Ru S2, C H2 Cl2, C2 F6 N O4 S2'
_chemical_formula_sum            'C29 H55 Cl2 F12 N4 O8 P3 Ru S4'
_chemical_formula_weight         1208.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.934(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5702(2)
_cell_length_b                   18.7348(4)
_cell_length_c                   24.3472(5)
_cell_measurement_reflns_used    28933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6180
_cell_measurement_theta_min      2.9190
_cell_volume                     4815.17(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.44a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.44a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.44a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9834
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_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)+(0.0281P)²+7.1805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8700
_reflns_number_total             9834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11043_si_003.cif
_cod_data_source_block           Ma005_Hartwig
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135478
_shelx_shelxl_version_number     2014/7
_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   0.830
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.76306(2) 0.77794(2) 0.79933(2) 0.01046(5) Uani 1 1 d . . . . .
S2A S 0.88746(11) 0.56988(4) 0.64587(4) 0.0256(3) Uani 0.828(3) 1 d . . P A 1
S2B S 0.8148(7) 0.5624(2) 0.65939(17) 0.0309(15) Uani 0.172(3) 1 d . . P A 2
S1 S 0.95688(6) 0.63281(3) 0.74644(2) 0.01925(12) Uani 1 1 d . . . . .
P1 P 0.64656(5) 0.68248(3) 0.82907(2) 0.01399(12) Uani 1 1 d . . . . .
P2 P 0.61398(6) 0.86226(3) 0.80990(2) 0.01993(13) Uani 1 1 d . . . . .
P3 P 0.86381(6) 0.80109(3) 0.88377(2) 0.01586(12) Uani 1 1 d . . . . .
F1 F 1.18811(15) 0.65886(12) 0.78107(7) 0.0469(5) Uani 1 1 d . . . . .
F2 F 1.12698(16) 0.72073(10) 0.70993(7) 0.0432(4) Uani 1 1 d . . . . .
F3 F 1.17193(18) 0.60965(12) 0.70121(7) 0.0521(5) Uani 1 1 d . . . . .
F4A F 0.65050(19) 0.60719(13) 0.62920(9) 0.0437(6) Uani 0.828(3) 1 d . . P A 1
F4B F 0.7868(16) 0.5533(10) 0.5528(8) 0.038(4) Uani 0.172(3) 1 d . . P A 2
F5A F 0.7328(3) 0.5543(2) 0.56124(16) 0.0427(8) Uani 0.828(3) 1 d . . P A 1
F5B F 0.9329(15) 0.6253(10) 0.5809(5) 0.078(6) Uani 0.172(3) 1 d D . P A 2
F6A F 0.7786(4) 0.66467(15) 0.57943(12) 0.0513(9) Uani 0.828(3) 1 d . . P A 1
F6B F 0.7409(19) 0.6538(9) 0.5899(7) 0.0513(9) Uani 0.172(3) 1 d D . P A 2
O1 O 0.91565(14) 0.69247(9) 0.77852(6) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.9676(2) 0.56498(10) 0.77282(8) 0.0347(5) Uani 1 1 d . . . . .
O3A O 0.8497(3) 0.50304(13) 0.66739(12) 0.0417(8) Uani 0.828(3) 1 d . . P A 1
O3B O 0.6824(15) 0.5502(8) 0.6639(6) 0.058(5) Uani 0.172(3) 1 d . . P A 2
O4A O 0.9927(3) 0.57177(19) 0.61139(15) 0.0594(10) Uani 0.828(3) 1 d . . P A 1
O4B O 0.9042(16) 0.5105(12) 0.6597(8) 0.0594(10) Uani 0.172(3) 1 d . . P A 2
N1 N 0.87458(17) 0.84177(9) 0.74588(7) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.72772(18) 0.76438(11) 0.70940(8) 0.0133(4) Uani 1 1 d . . . . .
N3 N 0.8844(2) 0.63482(11) 0.68915(8) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.9709(2) 0.88838(12) 0.74329(9) 0.0175(5) Uani 1 1 d . . . . .
H1 H 0.9992 0.9133 0.7756 0.021 Uiso 1 1 calc R U . . .
C2 C 1.0297(2) 0.90095(13) 0.69492(10) 0.0193(5) Uani 1 1 d . . . . .
H2 H 1.0967 0.9347 0.6943 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9913(2) 0.86447(12) 0.64689(9) 0.0174(5) Uani 1 1 d . . . . .
C4 C 1.0576(3) 0.87452(15) 0.59468(10) 0.0265(6) Uani 1 1 d . . . . .
H4A H 1.0191 0.9145 0.5739 0.040 Uiso 1 1 calc R U . . .
H4B H 1.0500 0.8309 0.5725 0.040 Uiso 1 1 calc R U . . .
H4C H 1.1474 0.8848 0.6033 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8884(2) 0.81868(12) 0.64953(9) 0.0163(4) Uani 1 1 d . . . . .
H5 H 0.8565 0.7940 0.6177 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8336(2) 0.80977(11) 0.69878(9) 0.0131(4) Uani 1 1 d . . . . .
C7 C 0.7436(2) 0.61949(12) 0.87198(10) 0.0190(5) Uani 1 1 d . . . . .
H7A H 0.8338 0.6318 0.8682 0.023 Uiso 1 1 calc R U . . .
H7B H 0.7248 0.6278 0.9109 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7280(3) 0.53965(13) 0.86034(11) 0.0313(6) Uani 1 1 d . . . . .
H8A H 0.7488 0.5297 0.8223 0.047 Uiso 1 1 calc R U . . .
H8B H 0.6403 0.5255 0.8657 0.047 Uiso 1 1 calc R U . . .
H8C H 0.7851 0.5126 0.8856 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5911(2) 0.62595(13) 0.77067(10) 0.0224(5) Uani 1 1 d . . . . .
H9A H 0.6640 0.6161 0.7479 0.027 Uiso 1 1 calc R U . . .
H9B H 0.5627 0.5797 0.7854 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4839(3) 0.65627(16) 0.73335(11) 0.0300(6) Uani 1 1 d . . . . .
H10A H 0.4615 0.6219 0.7041 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5115 0.7011 0.7170 0.045 Uiso 1 1 calc R U . . .
H10C H 0.4098 0.6653 0.7550 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5028(2) 0.69326(14) 0.86758(10) 0.0233(5) Uani 1 1 d . . . . .
H11A H 0.5252 0.7214 0.9011 0.028 Uiso 1 1 calc R U . . .
H11B H 0.4412 0.7218 0.8448 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4370(3) 0.62504(17) 0.88494(12) 0.0350(7) Uani 1 1 d . . . . .
H12A H 0.4134 0.5965 0.8523 0.053 Uiso 1 1 calc R U . . .
H12B H 0.3607 0.6373 0.9041 0.053 Uiso 1 1 calc R U . . .
H12C H 0.4946 0.5974 0.9096 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4702(2) 0.84791(16) 0.76565(11) 0.0296(6) Uani 1 1 d . . . . .
H13A H 0.4945 0.8477 0.7269 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4366 0.7999 0.7737 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3633(3) 0.90200(19) 0.77088(14) 0.0451(8) Uani 1 1 d . . . . .
H14A H 0.2956 0.8921 0.7429 0.068 Uiso 1 1 calc R U . . .
H14B H 0.3961 0.9503 0.7656 0.068 Uiso 1 1 calc R U . . .
H14C H 0.3297 0.8983 0.8075 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6636(3) 0.95255(13) 0.78947(11) 0.0308(6) Uani 1 1 d . . . . .
H15A H 0.6078 0.9878 0.8064 0.037 Uiso 1 1 calc R U . . .
H15B H 0.7509 0.9610 0.8048 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6606(3) 0.96642(14) 0.72739(11) 0.0316(6) Uani 1 1 d . . . . .
H16A H 0.7115 0.9302 0.7097 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6955 1.0139 0.7205 0.047 Uiso 1 1 calc R U . . .
H16C H 0.5730 0.9641 0.7123 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5492(3) 0.87309(15) 0.87883(11) 0.0308(6) Uani 1 1 d . . . . .
H17A H 0.4686 0.8462 0.8789 0.037 Uiso 1 1 calc R U . . .
H17B H 0.6088 0.8499 0.9060 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5236(4) 0.94874(18) 0.89960(14) 0.0558(10) Uani 1 1 d . . . . .
H18A H 0.4619 0.9724 0.8743 0.084 Uiso 1 1 calc R U . . .
H18B H 0.6028 0.9760 0.9015 0.084 Uiso 1 1 calc R U . . .
H18C H 0.4897 0.9461 0.9363 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7926(2) 0.77201(13) 0.94851(9) 0.0210(5) Uani 1 1 d . . . . .
H19A H 0.7659 0.8153 0.9681 0.025 Uiso 1 1 calc R U . . .
H19B H 0.7150 0.7445 0.9383 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8739(3) 0.72714(15) 0.98882(10) 0.0283(6) Uani 1 1 d . . . . .
H20A H 0.9053 0.6851 0.9698 0.043 Uiso 1 1 calc R U . . .
H20B H 0.8230 0.7119 1.0192 0.043 Uiso 1 1 calc R U . . .
H20C H 0.9459 0.7556 1.0033 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8941(3) 0.89584(13) 0.89851(10) 0.0277(6) Uani 1 1 d . . . . .
H21A H 0.9339 0.9173 0.8665 0.033 Uiso 1 1 calc R U . . .
H21B H 0.8117 0.9200 0.9023 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9789(4) 0.91136(16) 0.95027(11) 0.0434(8) Uani 1 1 d . . . . .
H22A H 1.0634 0.8913 0.9458 0.065 Uiso 1 1 calc R U . . .
H22B H 0.9417 0.8896 0.9823 0.065 Uiso 1 1 calc R U . . .
H22C H 0.9857 0.9631 0.9557 0.065 Uiso 1 1 calc R U . . .
C23 C 1.0243(2) 0.76221(14) 0.88857(10) 0.0231(5) Uani 1 1 d . . . . .
H23A H 1.0585 0.7663 0.9271 0.028 Uiso 1 1 calc R U . . .
H23B H 1.0180 0.7108 0.8796 0.028 Uiso 1 1 calc R U . . .
C24 C 1.1178(2) 0.79701(16) 0.85078(11) 0.0294(6) Uani 1 1 d . . . . .
H24A H 1.0881 0.7902 0.8123 0.044 Uiso 1 1 calc R U . . .
H24B H 1.2014 0.7749 0.8569 0.044 Uiso 1 1 calc R U . . .
H24C H 1.1239 0.8482 0.8589 0.044 Uiso 1 1 calc R U . . .
C25 C 1.1210(3) 0.65755(17) 0.73336(12) 0.0344(7) Uani 1 1 d . . . . .
C26A C 0.7539(4) 0.60111(18) 0.60177(14) 0.0311(8) Uani 0.828(3) 1 d . . P A 1
C26B C 0.8211(16) 0.6018(9) 0.5919(7) 0.0311(8) Uani 0.172(3) 1 d D . P A 2
Cl1 Cl 1.17623(8) 0.48558(5) 0.99675(3) 0.0483(2) Uani 1 1 d . . . . .
Cl2 Cl 1.10172(7) 0.55768(4) 0.89362(3) 0.03515(16) Uani 1 1 d . . . . .
C29 C 1.1497(4) 0.56795(19) 0.96307(12) 0.0494(9) Uani 1 1 d . . . . .
H29A H 1.0838 0.5947 0.9819 0.059 Uiso 1 1 calc R U . . .
H29B H 1.2287 0.5964 0.9659 0.059 Uiso 1 1 calc R U . . .
S3 S 0.37563(6) 0.73238(4) 0.51205(3) 0.02825(15) Uani 1 1 d . . . . .
S4 S 0.44647(6) 0.82964(4) 0.59512(2) 0.02388(13) Uani 1 1 d . . . . .
F7 F 0.3523(2) 0.65249(12) 0.59927(8) 0.0647(6) Uani 1 1 d . . . . .
F8 F 0.3019(3) 0.60092(12) 0.52229(10) 0.0701(7) Uani 1 1 d . . . . .
F9 F 0.1761(2) 0.67827(14) 0.55545(9) 0.0655(6) Uani 1 1 d . . . . .
F10 F 0.60170(17) 0.86479(10) 0.51909(7) 0.0449(4) Uani 1 1 d . . . . .
F11 F 0.4679(2) 0.94583(10) 0.53714(8) 0.0563(5) Uani 1 1 d . . . . .
F12 F 0.6242(2) 0.92510(11) 0.59446(8) 0.0563(6) Uani 1 1 d . . . . .
O5 O 0.2989(2) 0.73890(14) 0.46255(8) 0.0479(6) Uani 1 1 d . . . . .
O6 O 0.5035(2) 0.70962(12) 0.50886(9) 0.0421(5) Uani 1 1 d . . . . .
O7 O 0.3777(2) 0.87218(11) 0.63216(8) 0.0368(5) Uani 1 1 d . . . . .
O8 O 0.53849(19) 0.78076(10) 0.61806(8) 0.0319(4) Uani 1 1 d . . . . .
N4 N 0.3530(2) 0.80016(13) 0.54850(9) 0.0276(5) Uani 1 1 d . . . . .
C27 C 0.2966(3) 0.66170(19) 0.54999(13) 0.0459(8) Uani 1 1 d . . . . .
C28 C 0.5402(3) 0.89518(16) 0.55917(11) 0.0339(6) Uani 1 1 d . . . . .
H2A H 0.665(3) 0.7776(16) 0.6914(12) 0.026(8) Uiso 1 1 d . . . . .
H2B H 0.743(3) 0.7196(17) 0.6973(11) 0.026(8) Uiso 1 1 d . . . . .
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'
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
N1 Ru1 N2 62.50(7) . . ?
N1 Ru1 P2 94.99(5) . . ?
N2 Ru1 P2 96.29(6) . . ?
N1 Ru1 P3 101.04(5) . . ?
N2 Ru1 P3 161.49(5) . . ?
P2 Ru1 P3 93.44(2) . . ?
N1 Ru1 P1 159.01(5) . . ?
N2 Ru1 P1 98.94(5) . . ?
P2 Ru1 P1 96.88(2) . . ?
P3 Ru1 P1 95.47(2) . . ?
N1 Ru1 O1 81.11(6) . . ?
N2 Ru1 O1 77.97(7) . . ?
P2 Ru1 O1 174.08(4) . . ?
P3 Ru1 O1 91.70(4) . . ?
P1 Ru1 O1 85.56(4) . . ?
O3A S2A O4A 118.7(2) . . ?
O3A S2A N3 114.11(17) . . ?
O4A S2A N3 114.08(16) . . ?
O3A S2A C26A 105.98(19) . . ?
O4A S2A C26A 104.4(2) . . ?
N3 S2A C26A 95.84(14) . . ?
O4B S2B O3B 124.8(11) . . ?
O4B S2B N3 106.6(9) . . ?
O3B S2B N3 120.2(6) . . ?
O4B S2B C26B 103.9(11) . . ?
O3B S2B C26B 102.6(9) . . ?
N3 S2B C26B 91.5(6) . . ?
O2 S1 O1 117.75(11) . . ?
O2 S1 N3 116.69(12) . . ?
O1 S1 N3 108.52(10) . . ?
O2 S1 C25 104.41(14) . . ?
O1 S1 C25 102.25(12) . . ?
N3 S1 C25 105.30(13) . . ?
C11 P1 C9 102.58(12) . . ?
C11 P1 C7 103.35(11) . . ?
C9 P1 C7 102.37(11) . . ?
C11 P1 Ru1 122.91(9) . . ?
C9 P1 Ru1 110.90(8) . . ?
C7 P1 Ru1 112.43(8) . . ?
C13 P2 C15 102.34(13) . . ?
C13 P2 C17 102.34(13) . . ?
C15 P2 C17 105.45(13) . . ?
C13 P2 Ru1 113.11(9) . . ?
C15 P2 Ru1 113.66(10) . . ?
C17 P2 Ru1 118.17(9) . . ?
C21 P3 C23 102.65(13) . . ?
C21 P3 C19 101.02(11) . . ?
C23 P3 C19 103.96(11) . . ?
C21 P3 Ru1 115.07(8) . . ?
C23 P3 Ru1 111.30(8) . . ?
C19 P3 Ru1 120.72(8) . . ?
S1 O1 Ru1 151.05(10) . . ?
C1 N1 C6 117.42(19) . . ?
C1 N1 Ru1 145.59(15) . . ?
C6 N1 Ru1 96.02(13) . . ?
C6 N2 Ru1 90.94(12) . . ?
C6 N2 H2A 110(2) . . ?
Ru1 N2 H2A 126(2) . . ?
C6 N2 H2B 109.7(19) . . ?
Ru1 N2 H2B 113.8(18) . . ?
H2A N2 H2B 105(3) . . ?
S1 N3 S2A 122.84(13) . . ?
S1 N3 S2B 123.25(19) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C5 C3 C2 117.2(2) . . ?
C5 C3 C4 121.3(2) . . ?
C2 C3 C4 121.5(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
C3 C5 H5 120.6 . . ?
N1 C6 C5 124.1(2) . . ?
N1 C6 N2 109.24(18) . . ?
C5 C6 N2 126.7(2) . . ?
C8 C7 P1 117.86(18) . . ?
C8 C7 H7A 107.8 . . ?
P1 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
P1 C7 H7B 107.8 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 116.28(19) . . ?
C10 C9 H9A 108.2 . . ?
P1 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
P1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 116.77(19) . . ?
C12 C11 H11A 108.1 . . ?
P1 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
P1 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 116.6(2) . . ?
C14 C13 H13A 108.2 . . ?
P2 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
P2 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P2 115.4(2) . . ?
C16 C15 H15A 108.4 . . ?
P2 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
P2 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 118.6(2) . . ?
C18 C17 H17A 107.7 . . ?
P2 C17 H17A 107.7 . . ?
C18 C17 H17B 107.7 . . ?
P2 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P3 117.84(19) . . ?
C20 C19 H19A 107.8 . . ?
P3 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
P3 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P3 115.59(19) . . ?
C22 C21 H21A 108.4 . . ?
P3 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
P3 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P3 114.47(18) . . ?
C24 C23 H23A 108.6 . . ?
P3 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
P3 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 C25 F3 108.9(2) . . ?
F2 C25 F1 109.1(3) . . ?
F3 C25 F1 108.3(2) . . ?
F2 C25 S1 111.61(18) . . ?
F3 C25 S1 110.3(2) . . ?
F1 C25 S1 108.62(19) . . ?
F4A C26A F5A 108.8(3) . . ?
F4A C26A F6A 108.3(3) . . ?
F5A C26A F6A 108.2(3) . . ?
F4A C26A S2A 111.5(2) . . ?
F5A C26A S2A 108.7(3) . . ?
F6A C26A S2A 111.2(3) . . ?
F6B C26B F5B 109.7(17) . . ?
F6B C26B F4B 109.1(17) . . ?
F5B C26B F4B 107.2(14) . . ?
F6B C26B S2B 106.8(13) . . ?
F5B C26B S2B 113.7(13) . . ?
F4B C26B S2B 110.2(12) . . ?
Cl2 C29 Cl1 112.59(19) . . ?
Cl2 C29 H29A 109.1 . . ?
Cl1 C29 H29A 109.1 . . ?
Cl2 C29 H29B 109.1 . . ?
Cl1 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
O6 S3 O5 118.76(14) . . ?
O6 S3 N4 116.39(12) . . ?
O5 S3 N4 108.16(14) . . ?
O6 S3 C27 105.59(16) . . ?
O5 S3 C27 103.49(14) . . ?
N4 S3 C27 102.21(14) . . ?
O8 S4 O7 117.95(12) . . ?
O8 S4 N4 116.66(12) . . ?
O7 S4 N4 109.36(13) . . ?
O8 S4 C28 104.04(14) . . ?
O7 S4 C28 103.48(13) . . ?
N4 S4 C28 103.12(13) . . ?
S4 N4 S3 125.76(14) . . ?
F7 C27 F9 109.0(3) . . ?
F7 C27 F8 108.7(3) . . ?
F9 C27 F8 108.6(3) . . ?
F7 C27 S3 111.0(2) . . ?
F9 C27 S3 110.2(2) . . ?
F8 C27 S3 109.3(2) . . ?
F11 C28 F12 108.3(3) . . ?
F11 C28 F10 107.8(2) . . ?
F12 C28 F10 108.7(3) . . ?
F11 C28 S4 111.2(2) . . ?
F12 C28 S4 109.54(19) . . ?
F10 C28 S4 111.2(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 N1 2.1609(18) . ?
Ru1 N2 2.2168(19) . ?
Ru1 P2 2.2553(6) . ?
Ru1 P3 2.3076(6) . ?
Ru1 P1 2.3088(6) . ?
Ru1 O1 2.3464(15) . ?
S2A O3A 1.423(3) . ?
S2A O4A 1.428(3) . ?
S2A N3 1.611(2) . ?
S2A C26A 1.826(4) . ?
S2B O4B 1.36(2) . ?
S2B O3B 1.428(17) . ?
S2B N3 1.689(5) . ?
S2B C26B 1.805(18) . ?
S1 O2 1.4257(19) . ?
S1 O1 1.4437(17) . ?
S1 N3 1.557(2) . ?
S1 C25 1.839(3) . ?
P1 C11 1.837(2) . ?
P1 C9 1.844(2) . ?
P1 C7 1.852(2) . ?
P2 C13 1.837(3) . ?
P2 C15 1.847(3) . ?
P2 C17 1.856(3) . ?
P3 C21 1.836(3) . ?
P3 C23 1.844(3) . ?
P3 C19 1.863(2) . ?
F1 C25 1.330(3) . ?
F2 C25 1.317(4) . ?
F3 C25 1.323(3) . ?
F4A C26A 1.314(5) . ?
F4B C26B 1.35(3) . ?
F5A C26A 1.330(5) . ?
F5B C26B 1.301(16) . ?
F6A C26A 1.341(4) . ?
F6B C26B 1.292(17) . ?
N1 C1 1.345(3) . ?
N1 C6 1.346(3) . ?
N2 C6 1.440(3) . ?
N2 H2A 0.81(3) . ?
N2 H2B 0.91(3) . ?
C1 C2 1.379(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.390(3) . ?
C3 C4 1.495(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.368(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.530(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.533(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.536(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1 C29 1.763(4) . ?
Cl2 C29 1.751(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
S3 O6 1.423(2) . ?
S3 O5 1.423(2) . ?
S3 N4 1.575(2) . ?
S3 C27 1.840(3) . ?
S4 O8 1.4286(19) . ?
S4 O7 1.430(2) . ?
S4 N4 1.567(2) . ?
S4 C28 1.829(3) . ?
F7 C27 1.320(4) . ?
F8 C27 1.326(4) . ?
F9 C27 1.324(4) . ?
F10 C28 1.328(3) . ?
F11 C28 1.316(4) . ?
F12 C28 1.327(3) . ?
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
O2 S1 O1 Ru1 -109.5(2) . . . . ?
N3 S1 O1 Ru1 25.8(2) . . . . ?
C25 S1 O1 Ru1 136.8(2) . . . . ?
O2 S1 N3 S2A -33.5(2) . . . . ?
O1 S1 N3 S2A -169.40(15) . . . . ?
C25 S1 N3 S2A 81.72(19) . . . . ?
O2 S1 N3 S2B 2.7(4) . . . . ?
O1 S1 N3 S2B -133.2(3) . . . . ?
C25 S1 N3 S2B 117.9(3) . . . . ?
O3A S2A N3 S1 55.2(3) . . . . ?
O4A S2A N3 S1 -85.8(3) . . . . ?
C26A S2A N3 S1 165.58(19) . . . . ?
O4B S2B N3 S1 -52.3(10) . . . . ?
O3B S2B N3 S1 97.2(9) . . . . ?
C26B S2B N3 S1 -157.3(6) . . . . ?
C6 N1 C1 C2 -2.8(3) . . . . ?
Ru1 N1 C1 C2 162.3(2) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C5 3.4(3) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C2 C3 C5 C6 -2.4(3) . . . . ?
C4 C3 C5 C6 178.0(2) . . . . ?
C1 N1 C6 C5 3.9(3) . . . . ?
Ru1 N1 C6 C5 -167.7(2) . . . . ?
C1 N1 C6 N2 -177.71(19) . . . . ?
Ru1 N1 C6 N2 10.70(18) . . . . ?
C3 C5 C6 N1 -1.3(3) . . . . ?
C3 C5 C6 N2 -179.4(2) . . . . ?
Ru1 N2 C6 N1 -10.37(17) . . . . ?
Ru1 N2 C6 C5 168.0(2) . . . . ?
C11 P1 C7 C8 90.7(2) . . . . ?
C9 P1 C7 C8 -15.7(2) . . . . ?
Ru1 P1 C7 C8 -134.73(18) . . . . ?
C11 P1 C9 C10 59.7(2) . . . . ?
C7 P1 C9 C10 166.62(18) . . . . ?
Ru1 P1 C9 C10 -73.25(19) . . . . ?
C9 P1 C11 C12 55.2(2) . . . . ?
C7 P1 C11 C12 -51.0(2) . . . . ?
Ru1 P1 C11 C12 -179.36(16) . . . . ?
C15 P2 C13 C14 -58.3(2) . . . . ?
C17 P2 C13 C14 50.8(2) . . . . ?
Ru1 P2 C13 C14 179.04(19) . . . . ?
C13 P2 C15 C16 -45.4(2) . . . . ?
C17 P2 C15 C16 -152.1(2) . . . . ?
Ru1 P2 C15 C16 76.9(2) . . . . ?
C13 P2 C17 C18 -94.8(3) . . . . ?
C15 P2 C17 C18 11.9(3) . . . . ?
Ru1 P2 C17 C18 140.3(2) . . . . ?
C21 P3 C19 C20 -105.4(2) . . . . ?
C23 P3 C19 C20 0.7(2) . . . . ?
Ru1 P3 C19 C20 126.38(17) . . . . ?
C23 P3 C21 C22 -49.8(2) . . . . ?
C19 P3 C21 C22 57.4(3) . . . . ?
Ru1 P3 C21 C22 -170.9(2) . . . . ?
C21 P3 C23 C24 -56.0(2) . . . . ?
C19 P3 C23 C24 -160.94(19) . . . . ?
Ru1 P3 C23 C24 67.6(2) . . . . ?
O2 S1 C25 F2 -178.52(19) . . . . ?
O1 S1 C25 F2 -55.3(2) . . . . ?
N3 S1 C25 F2 58.0(2) . . . . ?
O2 S1 C25 F3 60.3(2) . . . . ?
O1 S1 C25 F3 -176.48(18) . . . . ?
N3 S1 C25 F3 -63.1(2) . . . . ?
O2 S1 C25 F1 -58.3(2) . . . . ?
O1 S1 C25 F1 64.9(2) . . . . ?
N3 S1 C25 F1 178.3(2) . . . . ?
O3A S2A C26A F4A 58.4(3) . . . . ?
O4A S2A C26A F4A -175.5(2) . . . . ?
N3 S2A C26A F4A -58.7(3) . . . . ?
O3A S2A C26A F5A -61.5(3) . . . . ?
O4A S2A C26A F5A 64.6(3) . . . . ?
N3 S2A C26A F5A -178.7(3) . . . . ?
O3A S2A C26A F6A 179.4(3) . . . . ?
O4A S2A C26A F6A -54.5(3) . . . . ?
N3 S2A C26A F6A 62.3(3) . . . . ?
O4B S2B C26B F6B -177.5(14) . . . . ?
O3B S2B C26B F6B 51.4(15) . . . . ?
N3 S2B C26B F6B -70.0(13) . . . . ?
O4B S2B C26B F5B -56.4(16) . . . . ?
O3B S2B C26B F5B 172.5(14) . . . . ?
N3 S2B C26B F5B 51.1(14) . . . . ?
O4B S2B C26B F4B 64.0(15) . . . . ?
O3B S2B C26B F4B -67.1(14) . . . . ?
N3 S2B C26B F4B 171.5(12) . . . . ?
O8 S4 N4 S3 -20.6(2) . . . . ?
O7 S4 N4 S3 -157.68(17) . . . . ?
C28 S4 N4 S3 92.7(2) . . . . ?
O6 S3 N4 S4 -20.7(2) . . . . ?
O5 S3 N4 S4 -157.44(17) . . . . ?
C27 S3 N4 S4 93.8(2) . . . . ?
O6 S3 C27 F7 58.8(3) . . . . ?
O5 S3 C27 F7 -175.7(3) . . . . ?
N4 S3 C27 F7 -63.4(3) . . . . ?
O6 S3 C27 F9 179.6(2) . . . . ?
O5 S3 C27 F9 -54.9(3) . . . . ?
N4 S3 C27 F9 57.5(2) . . . . ?
O6 S3 C27 F8 -61.1(3) . . . . ?
O5 S3 C27 F8 64.4(3) . . . . ?
N4 S3 C27 F8 176.7(2) . . . . ?
O8 S4 C28 F11 -177.85(19) . . . . ?
O7 S4 C28 F11 -54.0(2) . . . . ?
N4 S4 C28 F11 59.9(2) . . . . ?
O8 S4 C28 F12 -58.1(2) . . . . ?
O7 S4 C28 F12 65.7(2) . . . . ?
N4 S4 C28 F12 179.6(2) . . . . ?
O8 S4 C28 F10 62.0(2) . . . . ?
O7 S4 C28 F10 -174.1(2) . . . . ?
N4 S4 C28 F10 -60.2(2) . . . . ?
