#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:51:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707791.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_7707791
loop_
_publ_author_name
'Nguyen, Duc Hanh'
'Merel, Delphine'
'Merle, Nicolas'
'Trivelli, Xavier'
'Capet, Frédéric'
'Gauvin, Régis M'
_publ_section_title
;
 Isonitrile ruthenium and iron PNP complexes: synthesis, characterization
 and catalytic assessment for base-free dehydrogenative coupling of
 alcohols.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10067
_journal_page_last               10081
_journal_paper_doi               10.1039/d1dt01722e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H96 N4 Na P4 Ru2, C8 H20 B'
_chemical_formula_sum            'C50 H116 B N4 Na P4 Ru2'
_chemical_formula_weight         1133.28
_chemical_name_systematic        '[Ru(H)2(t-BuNC)(PNPH)]2(NaBEt4)'
_chemical_properties_physical    Air-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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.844(2)
_cell_angle_beta                 98.888(2)
_cell_angle_gamma                105.898(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5328(4)
_cell_length_b                   16.0190(6)
_cell_length_c                   18.2909(7)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.30
_cell_volume                     3100.0(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78371
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.369
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0760 before and 0.0388 after correction. The Ratio of minimum to maximum transmission is 0.9504. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.188
_refine_diff_density_max         3.235
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0463
_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)+(0.0584P)²+9.4745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10239
_reflns_number_total             11677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01722e2.cif
_cod_data_source_block           dhng542
_cod_depositor_comments
'Adding full bibliography for 7707785--7707792.cif.'
_cod_database_code               7707791
_shelx_shelxl_version_number     2018/1
_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   0.891
_shelx_estimated_absorpt_t_min   0.859
_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
 Ru1-HC
 1.62 with sigma of 0.01
 C20A-C18 \\sim C20B-C18
 with sigma of 0.01
 C18-C21A \\sim C18-C21B
 with sigma of 0.01
 C18-C19A \\sim C18-C19B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C21B) = Uiso(C21A)
Uiso(C20A) = Uiso(C20B)
Uiso(C19A) = Uiso(C19B)
4. Others
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C35(H35), C25(H25), C32(H32), C1(H1A), C14(H14), C11(H11), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C31(H31A,H31B), C45(H45A,H45B), C9(H9A,H9B), C43(H43A,H43B),
 C10(H10A,H10B), C30(H30A,H30B), C8(H8A,H8B), C7(H7A,H7B), C47(H47A,H47B),
 C49(H49A,H49B), C29(H29A,H29B)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C), C34(H34A,H34B,H34C), C46(H46A,H46B,H46C), C36(H36A,H36B,H36C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C40(H40A,H40B,H40C),
 C13(H13A,H13B,H13C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C12(H12A,H12B,
 H12C), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C19A(H19A,H19B,H19C),
 C21B(H21D,H21E,H21F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru2 Ru 0.38370(2) 0.81968(2) 0.64598(2) 0.01832(8) Uani 1 1 d . . . . .
Ru1 Ru 0.17216(3) 0.65220(2) 0.89200(2) 0.02433(9) Uani 1 1 d D . . . .
P3 P 0.25860(8) 0.79072(6) 0.52547(5) 0.01790(18) Uani 1 1 d . . . . .
P4 P 0.59065(8) 0.86890(6) 0.64263(5) 0.02217(19) Uani 1 1 d . . . . .
P2 P -0.02290(9) 0.56039(7) 0.82778(5) 0.0265(2) Uani 1 1 d . . . . .
P1 P 0.36389(10) 0.71275(7) 0.97345(5) 0.0292(2) Uani 1 1 d . . . . .
Na1 Na 0.28153(14) 0.74992(11) 0.76854(8) 0.0359(4) Uani 1 1 d . . . . .
N3 N 0.3985(3) 0.96108(19) 0.64728(18) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.3798(3) 0.6262(2) 0.6401(2) 0.0335(8) Uani 1 1 d . . . . .
C38 C 0.3800(3) 0.7002(2) 0.6430(2) 0.0223(7) Uani 1 1 d . . . . .
N1 N 0.1934(3) 0.5235(2) 0.90877(18) 0.0273(7) Uani 1 1 d . . . . .
C23 C 0.0990(3) 0.6251(2) 0.5256(2) 0.0292(8) Uani 1 1 d . . . . .
H23A H 0.158426 0.600040 0.503606 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.016136 0.580808 0.507504 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.122666 0.639619 0.581602 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.1560(4) 0.7605(3) 0.8760(2) 0.0302(8) Uani 1 1 d . . . . .
C22 C 0.0988(3) 0.7104(2) 0.5005(2) 0.0229(7) Uani 1 1 d . . . . .
H22 H 0.069385 0.693302 0.443476 0.027 Uiso 1 1 calc R . . . .
C28 C 0.2350(4) 0.9011(2) 0.5289(2) 0.0277(8) Uani 1 1 d . . . . .
H28A H 0.210675 0.906518 0.476190 0.033 Uiso 1 1 calc R . . . .
H28B H 0.168054 0.906483 0.555662 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6198(3) 0.9891(2) 0.6456(2) 0.0315(9) Uani 1 1 d . . . . .
H31A H 0.704654 1.024373 0.675575 0.038 Uiso 1 1 calc R . . . .
H31B H 0.612954 0.996852 0.592973 0.038 Uiso 1 1 calc R . . . .
C35 C 0.7082(3) 0.8703(3) 0.7262(2) 0.0292(8) Uani 1 1 d . . . . .
H35 H 0.788630 0.876833 0.710147 0.035 Uiso 1 1 calc R . . . .
C25 C 0.3137(3) 0.7659(3) 0.4353(2) 0.0257(8) Uani 1 1 d . . . . .
H25 H 0.394085 0.814171 0.442822 0.031 Uiso 1 1 calc R . . . .
C45 C 0.3286(4) 0.1866(2) 0.7293(2) 0.0306(8) Uani 1 1 d . . . . .
H45A H 0.378947 0.198467 0.781584 0.037 Uiso 1 1 calc R . . . .
H45B H 0.301769 0.120921 0.706226 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0067(3) 0.7494(3) 0.5357(2) 0.0327(9) Uani 1 1 d . . . . .
H24A H 0.038689 0.773382 0.591187 0.049 Uiso 1 1 calc GR . . . .
H24B H -0.072829 0.701953 0.525420 0.049 Uiso 1 1 calc GR . . . .
H24C H -0.004695 0.797760 0.513041 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.7839(3) 0.8914(3) 0.5590(3) 0.0357(9) Uani 1 1 d . . . . .
H33A H 0.782629 0.953387 0.565265 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.805383 0.870696 0.510247 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.845476 0.889089 0.601314 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.0752(4) 0.4558(3) 0.9041(2) 0.0320(8) Uani 1 1 d . . . . .
H9A H 0.042503 0.473711 0.949789 0.038 Uiso 1 1 calc R . . . .
H9B H 0.088238 0.397073 0.903383 0.038 Uiso 1 1 calc R . . . .
C43 C 0.2449(3) 0.3276(2) 0.7699(2) 0.0269(8) Uani 1 1 d . . . . .
H43A H 0.271887 0.355843 0.729429 0.032 Uiso 1 1 calc R . . . .
H43B H 0.170852 0.343500 0.780391 0.032 Uiso 1 1 calc R . . . .
C32 C 0.6558(3) 0.8306(2) 0.5595(2) 0.0265(8) Uani 1 1 d . . . . .
H32 H 0.598093 0.830470 0.512707 0.032 Uiso 1 1 calc R . . . .
C10 C -0.0169(4) 0.4470(3) 0.8325(2) 0.0333(9) Uani 1 1 d . . . . .
H10A H -0.099752 0.408426 0.833367 0.040 Uiso 1 1 calc R . . . .
H10B H 0.008116 0.418723 0.786740 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5262(4) 1.0232(2) 0.6824(3) 0.0334(9) Uani 1 1 d . . . . .
H30A H 0.545239 1.028059 0.738116 0.040 Uiso 1 1 calc R . . . .
H30B H 0.531943 1.083818 0.675602 0.040 Uiso 1 1 calc R . . . .
C37 C 0.6710(4) 0.7819(3) 0.7492(2) 0.0370(9) Uani 1 1 d . . . . .
H37A H 0.596144 0.776475 0.769365 0.055 Uiso 1 1 calc GR . . . .
H37B H 0.738239 0.780996 0.788658 0.055 Uiso 1 1 calc GR . . . .
H37C H 0.654781 0.731457 0.704209 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.6569(4) 0.7338(3) 0.5502(3) 0.0338(9) Uani 1 1 d . . . . .
H34A H 0.723490 0.732186 0.589766 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.670638 0.710708 0.499421 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.577311 0.696297 0.555389 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.2852(4) 0.5379(3) 0.9803(2) 0.0315(8) Uani 1 1 d . . . . .
H8A H 0.304085 0.481372 0.981157 0.038 Uiso 1 1 calc R . . . .
H8B H 0.249471 0.553918 1.025005 0.038 Uiso 1 1 calc R . . . .
C46 C 0.4109(4) 0.2330(3) 0.6821(3) 0.0380(10) Uani 1 1 d . . . . .
H46A H 0.362997 0.220891 0.629796 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.481186 0.209928 0.680675 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.441461 0.297974 0.705537 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.7289(4) 0.9480(3) 0.7963(2) 0.0398(10) Uani 1 1 d . . . . .
H36A H 0.763362 1.005279 0.784115 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.786723 0.942907 0.839158 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.649834 0.945739 0.810629 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.4021(4) 0.6109(3) 0.9866(2) 0.0326(9) Uani 1 1 d . . . . .
H7A H 0.445440 0.591298 0.946931 0.039 Uiso 1 1 calc R . . . .
H7B H 0.457414 0.624496 1.037532 0.039 Uiso 1 1 calc R . . . .
C27 C 0.3437(4) 0.6776(3) 0.4254(2) 0.0348(9) Uani 1 1 d . . . . .
H27A H 0.391965 0.676491 0.474019 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.391766 0.672602 0.385870 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.266577 0.627031 0.409902 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.3468(4) 0.3674(3) 0.8420(2) 0.0352(9) Uani 1 1 d . . . . .
H44A H 0.419472 0.349690 0.833231 0.053 Uiso 1 1 calc GR . . . .
H44B H 0.317953 0.345076 0.884140 0.053 Uiso 1 1 calc GR . . . .
H44C H 0.369075 0.433076 0.855240 0.053 Uiso 1 1 calc GR . . . .
C1 C 0.3822(4) 0.7836(3) 1.0711(2) 0.0370(9) Uani 1 1 d . . . . .
H1A H 0.472401 0.815166 1.093393 0.044 Uiso 1 1 calc R . . . .
C39 C 0.3944(4) 0.5402(2) 0.6465(2) 0.0319(9) Uani 1 1 d . . . . .
C47 C 0.1118(4) 0.1893(3) 0.6514(2) 0.0323(8) Uani 1 1 d . . . . .
H47A H 0.041320 0.212338 0.656625 0.039 Uiso 1 1 calc R . . . .
H47B H 0.157127 0.220028 0.617588 0.039 Uiso 1 1 calc R . . . .
C49 C 0.1343(4) 0.1668(3) 0.7951(3) 0.0391(10) Uani 1 1 d . . . . .
H49A H 0.122673 0.101737 0.777931 0.047 Uiso 1 1 calc R . . . .
H49B H 0.189627 0.189698 0.846831 0.047 Uiso 1 1 calc R . . . .
C14 C -0.0861(4) 0.5433(3) 0.7245(2) 0.0416(11) Uani 1 1 d . . . . .
H14 H -0.168264 0.495159 0.709217 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2316(4) 0.7673(3) 0.3615(2) 0.0327(9) Uani 1 1 d . . . . .
H26A H 0.155509 0.716021 0.347636 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.276088 0.763335 0.319993 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.210867 0.823353 0.369555 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.3537(4) 0.9746(2) 0.5708(2) 0.0301(8) Uani 1 1 d . . . . .
H29A H 0.417327 0.974268 0.540195 0.036 Uiso 1 1 calc R . . . .
H29B H 0.339689 1.033731 0.577782 0.036 Uiso 1 1 calc R . . . .
C15 C -0.1056(5) 0.6300(4) 0.7099(3) 0.0558(14) Uani 1 1 d . . . . .
H15A H -0.159596 0.648729 0.741746 0.084 Uiso 1 1 calc GR . . . .
H15B H -0.144048 0.619102 0.655710 0.084 Uiso 1 1 calc GR . . . .
H15C H -0.025541 0.677446 0.722888 0.084 Uiso 1 1 calc GR . . . .
C11 C -0.1531(4) 0.5682(4) 0.8740(3) 0.0429(11) Uani 1 1 d . . . . .
H11 H -0.138362 0.545143 0.920287 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4999(5) 0.8656(3) 0.9344(3) 0.0482(12) Uani 1 1 d . . . . .
H5A H 0.416582 0.861468 0.908786 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.559072 0.887941 0.904307 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.522540 0.907120 0.985623 0.072 Uiso 1 1 calc GR . . . .
C4 C 0.5022(4) 0.7723(3) 0.9416(2) 0.0382(10) Uani 1 1 d . . . . .
H4 H 0.496059 0.736373 0.888709 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3168(6) 0.8546(3) 1.0671(3) 0.0551(14) Uani 1 1 d . . . . .
H3A H 0.349509 0.890420 1.033061 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.331452 0.893973 1.118529 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.227771 0.824664 1.047186 0.083 Uiso 1 1 calc GR . . . .
C41 C 0.2739(4) 0.4667(3) 0.6044(3) 0.0507(13) Uani 1 1 d . . . . .
H41A H 0.206519 0.477118 0.627891 0.076 Uiso 1 1 calc GR . . . .
H41B H 0.281560 0.408111 0.607855 0.076 Uiso 1 1 calc GR . . . .
H41C H 0.255963 0.467503 0.550493 0.076 Uiso 1 1 calc GR . . . .
C42 C 0.4228(4) 0.5436(3) 0.7315(3) 0.0384(10) Uani 1 1 d . . . . .
H42A H 0.497844 0.593960 0.757888 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.435605 0.487230 0.737632 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.353302 0.551940 0.753584 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.3298(5) 0.7292(3) 1.1249(2) 0.0430(10) Uani 1 1 d . . . . .
H2A H 0.242207 0.695829 1.102685 0.064 Uiso 1 1 calc GR . . . .
H2B H 0.338332 0.770096 1.174662 0.064 Uiso 1 1 calc GR . . . .
H2C H 0.375431 0.686955 1.131690 0.064 Uiso 1 1 calc GR . . . .
C16 C -0.0020(5) 0.5137(3) 0.6760(3) 0.0539(14) Uani 1 1 d . . . . .
H16A H 0.081566 0.556904 0.694053 0.081 Uiso 1 1 calc GR . . . .
H16B H -0.033794 0.510787 0.622333 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.000430 0.454148 0.680212 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.6262(4) 0.7789(3) 0.9889(3) 0.0458(11) Uani 1 1 d . . . . .
H6A H 0.636895 0.813861 1.041574 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.692749 0.808607 0.966541 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.629100 0.718362 0.989265 0.069 Uiso 1 1 calc GR . . . .
C40 C 0.5013(5) 0.5262(3) 0.6126(3) 0.0508(12) Uani 1 1 d . . . . .
H40A H 0.486309 0.528541 0.558906 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.508930 0.467398 0.615257 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.577954 0.573554 0.641497 0.076 Uiso 1 1 calc GR . . . .
C13 C -0.2813(4) 0.5059(4) 0.8267(3) 0.0580(15) Uani 1 1 d . . . . .
H13A H -0.307441 0.529621 0.783881 0.087 Uiso 1 1 calc GR . . . .
H13B H -0.341323 0.502920 0.859394 0.087 Uiso 1 1 calc GR . . . .
H13C H -0.276807 0.445501 0.806704 0.087 Uiso 1 1 calc GR . . . .
C50 C 0.0077(5) 0.1783(4) 0.8019(3) 0.0551(13) Uani 1 1 d . . . . .
H50A H -0.051747 0.148731 0.752768 0.083 Uiso 1 1 calc GR . . . .
H50B H 0.016202 0.242485 0.815684 0.083 Uiso 1 1 calc GR . . . .
H50C H -0.021699 0.151081 0.841701 0.083 Uiso 1 1 calc GR . . . .
B1 B 0.2050(4) 0.2170(3) 0.7366(2) 0.0235(8) Uani 1 1 d . . . . .
C48 C 0.0605(4) 0.0881(3) 0.6121(3) 0.0460(11) Uani 1 1 d . . . . .
H48A H 0.010093 0.078295 0.560884 0.069 Uiso 1 1 calc GR . . . .
H48B H 0.009389 0.057334 0.642704 0.069 Uiso 1 1 calc GR . . . .
H48C H 0.129302 0.063959 0.607504 0.069 Uiso 1 1 calc GR . . . .
C12 C -0.1511(6) 0.6633(5) 0.9050(3) 0.0703(18) Uani 1 1 d . . . . .
H12A H -0.068340 0.699441 0.935785 0.106 Uiso 1 1 calc GR . . . .
H12B H -0.211651 0.663608 0.937178 0.106 Uiso 1 1 calc GR . . . .
H12C H -0.172092 0.688765 0.862375 0.106 Uiso 1 1 calc GR . . . .
H3 H 0.350(4) 0.973(3) 0.677(2) 0.023(10) Uiso 1 1 d . . . . .
H1 H 0.225(4) 0.499(3) 0.867(3) 0.034(11) Uiso 1 1 d . . . . .
N2 N 0.1561(3) 0.8275(2) 0.8570(2) 0.0391(8) Uani 1 1 d . . . . .
C20A C 0.0322(6) 0.9023(5) 0.7919(4) 0.0347(13) Uiso 0.618(7) 1 d D . P A 1
H20A H 0.062651 0.894263 0.744626 0.052 Uiso 0.618(7) 1 calc GR . P A 1
H20B H 0.008074 0.956953 0.800145 0.052 Uiso 0.618(7) 1 calc GR . P A 1
H20C H -0.039550 0.850257 0.787563 0.052 Uiso 0.618(7) 1 calc GR . P A 1
C18 C 0.1311(6) 0.9103(3) 0.8574(3) 0.071(2) Uani 1 1 d D . . . .
C21A C 0.2587(7) 0.9779(5) 0.8517(5) 0.0477(16) Uiso 0.618(7) 1 d D . P A 1
H21A H 0.323467 0.985451 0.896298 0.072 Uiso 0.618(7) 1 calc GR . P A 1
H21B H 0.248160 1.036310 0.850553 0.072 Uiso 0.618(7) 1 calc GR . P A 1
H21C H 0.282350 0.953215 0.804748 0.072 Uiso 0.618(7) 1 calc GR . P A 1
C19A C 0.1015(13) 0.9525(9) 0.9314(6) 0.089(3) Uiso 0.618(7) 1 d D . P A 1
H19A H 0.030334 0.909854 0.941193 0.134 Uiso 0.618(7) 1 calc GR . P A 1
H19B H 0.081880 1.007257 0.927002 0.134 Uiso 0.618(7) 1 calc GR . P A 1
H19C H 0.173215 0.967535 0.973860 0.134 Uiso 0.618(7) 1 calc GR . P A 1
C21B C 0.2313(11) 0.9946(7) 0.9028(7) 0.0477(16) Uiso 0.382(7) 1 d D . P A 2
H21D H 0.265663 0.986407 0.952355 0.072 Uiso 0.382(7) 1 calc GR . P A 2
H21E H 0.196998 1.044471 0.911352 0.072 Uiso 0.382(7) 1 calc GR . P A 2
H21F H 0.296772 1.008047 0.874642 0.072 Uiso 0.382(7) 1 calc GR . P A 2
C19B C 0.0395(19) 0.9055(16) 0.9142(11) 0.089(3) Uiso 0.382(7) 1 d D . P A 2
H19D H -0.029147 0.849011 0.895057 0.134 Uiso 0.382(7) 1 calc GR . P A 2
H19E H 0.007016 0.956300 0.917488 0.134 Uiso 0.382(7) 1 calc GR . P A 2
H19F H 0.084303 0.908251 0.965240 0.134 Uiso 0.382(7) 1 calc GR . P A 2
C20B C 0.0576(11) 0.8945(9) 0.7752(5) 0.0347(13) Uiso 0.382(7) 1 d D . P A 2
H20D H 0.110091 0.885359 0.738965 0.052 Uiso 0.382(7) 1 calc GR . P A 2
H20E H 0.031553 0.947039 0.771232 0.052 Uiso 0.382(7) 1 calc GR . P A 2
H20F H -0.015454 0.841181 0.763255 0.052 Uiso 0.382(7) 1 calc GR . P A 2
H H 0.249(4) 0.809(3) 0.671(3) 0.043(12) Uiso 1 1 d . . . . .
HA H 0.119(5) 0.663(4) 0.969(3) 0.060(15) Uiso 1 1 d . . . . .
HB H 0.437(5) 0.857(4) 0.742(3) 0.059(15) Uiso 1 1 d . . . . .
HC H 0.228(6) 0.644(5) 0.817(2) 0.11(2) Uiso 1 1 d 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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 '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
P3 Ru2 Na1 120.66(4) . . ?
P3 Ru2 H 81.0(16) . . ?
P3 Ru2 HB 159.8(18) . . ?
P4 Ru2 P3 110.82(3) . . ?
P4 Ru2 Na1 126.29(4) . . ?
P4 Ru2 H 163.5(16) . . ?
P4 Ru2 HB 84.3(18) . . ?
Na1 Ru2 H 47.9(16) . . ?
Na1 Ru2 HB 51.0(18) . . ?
N3 Ru2 P3 82.67(8) . . ?
N3 Ru2 P4 82.25(9) . . ?
N3 Ru2 Na1 117.01(9) . . ?
N3 Ru2 H 88.1(16) . . ?
N3 Ru2 HB 86.3(18) . . ?
C38 Ru2 P3 97.73(10) . . ?
C38 Ru2 P4 94.48(11) . . ?
C38 Ru2 Na1 65.69(11) . . ?
C38 Ru2 N3 176.61(14) . . ?
C38 Ru2 H 95.3(16) . . ?
C38 Ru2 HB 94.3(18) . . ?
H Ru2 HB 82(2) . . ?
P2 Ru1 Na1 104.68(4) . . ?
P2 Ru1 HA 87.3(19) . . ?
P2 Ru1 HC 94(3) . . ?
P1 Ru1 P2 163.97(4) . . ?
P1 Ru1 Na1 89.13(4) . . ?
P1 Ru1 HA 85.4(19) . . ?
P1 Ru1 HC 93(3) . . ?
Na1 Ru1 HA 146.5(19) . . ?
Na1 Ru1 HC 33(3) . . ?
N1 Ru1 P2 82.15(9) . . ?
N1 Ru1 P1 83.33(9) . . ?
N1 Ru1 Na1 124.34(9) . . ?
N1 Ru1 HA 87.9(19) . . ?
N1 Ru1 HC 93(3) . . ?
C17 Ru1 P2 98.04(12) . . ?
C17 Ru1 P1 96.64(12) . . ?
C17 Ru1 Na1 54.35(12) . . ?
C17 Ru1 N1 178.68(15) . . ?
C17 Ru1 HA 93.4(19) . . ?
C17 Ru1 HC 86(3) . . ?
HA Ru1 HC 178(3) . . ?
C22 P3 Ru2 120.11(11) . . ?
C22 P3 C25 103.02(16) . . ?
C28 P3 Ru2 101.07(12) . . ?
C28 P3 C22 103.83(17) . . ?
C28 P3 C25 103.18(18) . . ?
C25 P3 Ru2 122.73(12) . . ?
C31 P4 Ru2 103.31(13) . . ?
C31 P4 C35 103.87(18) . . ?
C31 P4 C32 101.26(18) . . ?
C35 P4 Ru2 118.32(13) . . ?
C32 P4 Ru2 124.57(12) . . ?
C32 P4 C35 102.45(18) . . ?
C10 P2 Ru1 102.95(13) . . ?
C14 P2 Ru1 123.98(14) . . ?
C14 P2 C10 102.5(2) . . ?
C14 P2 C11 104.7(2) . . ?
C11 P2 Ru1 117.74(17) . . ?
C11 P2 C10 101.4(2) . . ?
C7 P1 Ru1 102.05(14) . . ?
C7 P1 C1 106.19(19) . . ?
C7 P1 C4 101.0(2) . . ?
C1 P1 Ru1 119.93(15) . . ?
C1 P1 C4 103.5(2) . . ?
C4 P1 Ru1 121.58(14) . . ?
Ru2 Na1 Ru1 173.48(6) . . ?
Ru2 Na1 H 33.7(12) . . ?
Ru2 Na1 HB 34.5(13) . . ?
Ru2 Na1 HC 148.6(11) . . ?
Ru1 Na1 H 148.6(12) . . ?
Ru1 Na1 HB 148.9(13) . . ?
Ru1 Na1 HC 24.9(11) . . ?
C38 Na1 Ru2 38.29(7) . . ?
C38 Na1 Ru1 135.23(9) . . ?
C38 Na1 H 62.3(12) . . ?
C38 Na1 HB 61.2(13) . . ?
C38 Na1 HC 110.4(11) . . ?
C17 Na1 Ru2 150.61(11) . . ?
C17 Na1 Ru1 35.47(9) . . ?
C17 Na1 C38 167.43(13) . . ?
C17 Na1 N2 26.05(12) . . ?
C17 Na1 H 121.2(12) . . ?
C17 Na1 HB 131.3(13) . . ?
C17 Na1 HC 59.7(12) . . ?
N2 Na1 Ru2 124.61(10) . . ?
N2 Na1 Ru1 61.52(8) . . ?
N2 Na1 C38 160.23(12) . . ?
N2 Na1 H 98.0(12) . . ?
N2 Na1 HB 110.7(13) . . ?
N2 Na1 HC 85.6(12) . . ?
H Na1 HB 57.7(18) . . ?
H Na1 HC 148(2) . . ?
HB Na1 HC 150(2) . . ?
Ru2 N3 H3 102(3) . . ?
C30 N3 Ru2 112.0(2) . . ?
C30 N3 C29 110.1(3) . . ?
C30 N3 H3 108(3) . . ?
C29 N3 Ru2 114.4(2) . . ?
C29 N3 H3 109(3) . . ?
C38 N4 C39 171.6(4) . . ?
Ru2 C38 Na1 76.02(12) . . ?
N4 C38 Ru2 178.4(3) . . ?
N4 C38 Na1 105.5(3) . . ?
Ru1 N1 H1 106(3) . . ?
C9 N1 Ru1 113.1(2) . . ?
C9 N1 C8 112.1(3) . . ?
C9 N1 H1 106(3) . . ?
C8 N1 Ru1 111.5(2) . . ?
C8 N1 H1 108(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
Ru1 C17 Na1 90.18(15) . . ?
N2 C17 Ru1 169.6(4) . . ?
N2 C17 Na1 79.4(3) . . ?
P3 C22 H22 108.0 . . ?
C23 C22 P3 110.1(2) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 109.0(3) . . ?
C24 C22 P3 113.6(3) . . ?
C24 C22 H22 108.0 . . ?
P3 C28 H28A 109.9 . . ?
P3 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 P3 109.0(2) . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
P4 C31 H31A 109.7 . . ?
P4 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 P4 109.6(3) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
P4 C35 H35 108.0 . . ?
C37 C35 P4 110.8(3) . . ?
C37 C35 H35 108.0 . . ?
C37 C35 C36 108.8(3) . . ?
C36 C35 P4 113.1(3) . . ?
C36 C35 H35 108.0 . . ?
P3 C25 H25 106.1 . . ?
C27 C25 P3 110.0(3) . . ?
C27 C25 H25 106.1 . . ?
C27 C25 C26 110.7(3) . . ?
C26 C25 P3 117.1(3) . . ?
C26 C25 H25 106.1 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C46 C45 B1 115.7(3) . . ?
B1 C45 H45A 108.4 . . ?
B1 C45 H45B 108.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
N1 C9 C10 110.0(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C44 C43 B1 114.9(3) . . ?
B1 C43 H43A 108.5 . . ?
B1 C43 H43B 108.5 . . ?
P4 C32 H32 106.4 . . ?
C33 C32 P4 115.4(3) . . ?
C33 C32 H32 106.4 . . ?
C34 C32 P4 111.9(3) . . ?
C34 C32 C33 109.9(3) . . ?
C34 C32 H32 106.4 . . ?
P2 C10 H10A 109.9 . . ?
P2 C10 H10B 109.9 . . ?
C9 C10 P2 109.1(3) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C30 C31 110.6(3) . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C7 111.5(3) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C7 H7A 109.9 . . ?
P1 C7 H7B 109.9 . . ?
C8 C7 P1 109.1(3) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P1 C1 H1A 108.5 . . ?
C3 C1 P1 110.1(3) . . ?
C3 C1 H1A 108.5 . . ?
C2 C1 P1 112.9(3) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 C3 108.2(4) . . ?
N4 C39 C41 108.0(3) . . ?
N4 C39 C42 107.6(3) . . ?
N4 C39 C40 109.7(3) . . ?
C41 C39 C42 111.0(4) . . ?
C40 C39 C41 111.2(4) . . ?
C40 C39 C42 109.2(4) . . ?
H47A C47 H47B 107.5 . . ?
B1 C47 H47A 108.5 . . ?
B1 C47 H47B 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C48 C47 B1 115.2(3) . . ?
H49A C49 H49B 107.3 . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C50 C49 B1 116.5(4) . . ?
B1 C49 H49A 108.2 . . ?
B1 C49 H49B 108.2 . . ?
P2 C14 H14 108.3 . . ?
C15 C14 P2 110.1(3) . . ?
C15 C14 H14 108.3 . . ?
C16 C14 P2 111.4(3) . . ?
C16 C14 H14 108.3 . . ?
C16 C14 C15 110.2(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C29 C28 110.2(3) . . ?
N3 C29 H29A 109.6 . . ?
N3 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C11 H11 104.8 . . ?
C13 C11 P2 114.7(3) . . ?
C13 C11 H11 104.8 . . ?
C12 C11 P2 113.5(4) . . ?
C12 C11 H11 104.8 . . ?
C12 C11 C13 112.9(4) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
P1 C4 H4 106.3 . . ?
C5 C4 P1 111.5(3) . . ?
C5 C4 H4 106.3 . . ?
C6 C4 P1 115.5(3) . . ?
C6 C4 C5 110.4(4) . . ?
C6 C4 H4 106.3 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 B1 C43 110.1(3) . . ?
C45 B1 C47 109.9(3) . . ?
C45 B1 C49 108.9(3) . . ?
C47 B1 C43 107.4(3) . . ?
C49 B1 C43 110.1(3) . . ?
C49 B1 C47 110.4(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 N2 Na1 74.5(3) . . ?
C17 N2 C18 157.9(5) . . ?
C18 N2 Na1 127.6(4) . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
N2 C18 C20A 113.1(5) . . ?
N2 C18 C21A 104.7(5) . . ?
N2 C18 C19A 113.7(7) . . ?
N2 C18 C21B 116.5(7) . . ?
N2 C18 C19B 98.9(10) . . ?
N2 C18 C20B 103.9(6) . . ?
C20A C18 C21A 109.4(6) . . ?
C20A C18 C19A 109.4(7) . . ?
C19A C18 C21A 106.3(7) . . ?
C21B C18 C19B 98.9(10) . . ?
C21B C18 C20B 125.6(8) . . ?
C20B C18 C19B 109.5(11) . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
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
Ru2 P3 2.3208(9) . ?
Ru2 P4 2.3142(9) . ?
Ru2 Na1 2.9641(15) . ?
Ru2 N3 2.219(3) . ?
Ru2 C38 1.893(4) . ?
Ru2 H 1.66(5) . ?
Ru2 HB 1.68(5) . ?
Ru1 P2 2.2945(10) . ?
Ru1 P1 2.2942(11) . ?
Ru1 Na1 3.2234(15) . ?
Ru1 N1 2.218(3) . ?
Ru1 C17 1.871(4) . ?
Ru1 HA 1.62(5) . ?
Ru1 HC 1.607(10) . ?
P3 C22 1.860(3) . ?
P3 C28 1.851(4) . ?
P3 C25 1.864(4) . ?
P4 C31 1.850(4) . ?
P4 C35 1.872(4) . ?
P4 C32 1.864(4) . ?
P2 C10 1.855(4) . ?
P2 C14 1.851(4) . ?
P2 C11 1.853(4) . ?
P1 C7 1.853(4) . ?
P1 C1 1.855(4) . ?
P1 C4 1.865(4) . ?
Na1 C38 2.784(4) . ?
Na1 C17 2.619(4) . ?
Na1 N2 2.671(4) . ?
Na1 H 2.22(5) . ?
Na1 HB 2.31(5) . ?
Na1 HC 2.06(6) . ?
N3 C30 1.488(5) . ?
N3 C29 1.494(5) . ?
N3 H3 0.87(4) . ?
N4 C38 1.174(5) . ?
N4 C39 1.459(5) . ?
N1 C9 1.469(5) . ?
N1 C8 1.483(5) . ?
N1 H1 0.95(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.530(5) . ?
C17 N2 1.193(5) . ?
C22 H22 1.0000 . ?
C22 C24 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.507(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.521(6) . ?
C35 H35 1.0000 . ?
C35 C37 1.527(5) . ?
C35 C36 1.531(6) . ?
C25 H25 1.0000 . ?
C25 C27 1.529(5) . ?
C25 C26 1.532(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.526(6) . ?
C45 B1 1.643(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.533(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.514(6) . ?
C43 B1 1.658(5) . ?
C32 H32 1.0000 . ?
C32 C34 1.529(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.494(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C1 H1A 1.0000 . ?
C1 C3 1.534(6) . ?
C1 C2 1.529(6) . ?
C39 C41 1.520(6) . ?
C39 C42 1.525(6) . ?
C39 C40 1.512(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 B1 1.650(6) . ?
C47 C48 1.537(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.541(7) . ?
C49 B1 1.648(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.534(7) . ?
C14 C16 1.517(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C13 1.541(7) . ?
C11 C12 1.506(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.535(6) . ?
C4 H4 1.0000 . ?
C4 C6 1.518(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C18 1.432(6) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C18 1.478(7) . ?
C18 C21A 1.603(9) . ?
C18 C19A 1.517(11) . ?
C18 C21B 1.496(11) . ?
C18 C19B 1.591(13) . ?
C18 C20B 1.540(9) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
