#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:55:14 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714843.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_7714843
loop_
_publ_author_name
'Donnelly, Laurie J.'
'Lin, Jian-Bin'
'Gelfand, Benjamin S.'
'Chang, Chia Yun'
'Piers, Warren E.'
_publ_section_title
;
 Ruthenium polyhydrides supported by rigid PCP pincer ligands: dynamic
 behaviour and reactions with CO₂.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1862
_journal_page_last               1869
_journal_paper_doi               10.1039/d3dt04014c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C65 H102 N4 O3 P4 Ru2'
_chemical_formula_sum            'C65 H102 N4 O3 P4 Ru2'
_chemical_formula_weight         1313.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.262(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9521(16)
_cell_length_b                   16.3988(9)
_cell_length_c                   25.3602(10)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    173
_cell_measurement_theta_max      66.895
_cell_measurement_theta_min      3.254
_cell_volume                     9115.3(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.990
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31623
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.046
_diffrn_reflns_theta_max         67.046
_diffrn_reflns_theta_min         3.255
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0733 before and 0.0476 after correction. The Ratio of minimum to maximum transmission is 0.8120. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.167
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0767
_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)+(0.1244P)²+28.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6697
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04014c2.cif
_cod_data_source_block           ld137_sq
_cod_depositor_comments
'Adding full bibliography for 7714837--7714844.cif.'
_cod_database_code               7714843
_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   0.585
_shelx_estimated_absorpt_t_min   0.377
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N2A-C9 \\sim N2-C9
 with sigma of 0.02
 N2-C26 \\sim N2A-C26A \\sim N2A-C25A \\sim N2-C25
 with sigma of 0.02
 C9-C25 \\sim C9-C25A \\sim C9-C26 \\sim C9-C26A
 with sigma of 0.04
 C8-N2 \\sim C8-N2A \\sim C10-N2 \\sim C10-N2A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim C33: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N2 \\sim C25 \\sim C26 \\sim N2A \\sim C25A \\sim C26A: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, C25, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N2A, C25A, C26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N2A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(N2)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) C33(0.5)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C25A(H25D,H25E,
 H25F), C26A(H26D,H26E,H26F)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.33426(2) 0.63556(3) 0.31625(2) 0.06315(19) Uani 1 1 d . . . . .
P1 P 0.33195(6) 0.66924(9) 0.40321(5) 0.0564(3) Uani 1 1 d . . . . .
P2 P 0.35727(7) 0.59009(9) 0.23917(6) 0.0649(4) Uani 1 1 d . . . . .
O1 O 0.2427(5) 0.6728(8) 0.2682(4) 0.083(2) Uani 0.5 1 d . U P A -1
O2 O 0.3172(4) 0.7629(5) 0.2814(3) 0.0691(18) Uani 0.5 1 d . U P A -1
O3 O 0.2361(5) 0.7851(8) 0.2151(4) 0.091(2) Uani 0.5 1 d . U P A -1
H H 0.323(4) 0.532(6) 0.327(4) 0.137 Uiso 1 1 d R . . . .
N1 N 0.5111(2) 0.6147(3) 0.5861(2) 0.0669(11) Uani 1 1 d . . . . .
N2 N 0.5639(8) 0.449(2) 0.2401(9) 0.104(4) Uani 0.60(6) 1 d D U P B 1
C1 C 0.4081(2) 0.6409(3) 0.4450(2) 0.0528(11) Uani 1 1 d . . . . .
C2 C 0.4293(2) 0.6393(3) 0.5022(2) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.402247 0.651254 0.523169 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4905(2) 0.6202(3) 0.5295(2) 0.0574(12) Uani 1 1 d . . . . .
C4 C 0.5294(2) 0.6081(3) 0.4961(2) 0.0577(12) Uani 1 1 d . . . . .
H4 H 0.571424 0.597413 0.513631 0.069 Uiso 1 1 calc R . . . .
C5 C 0.5089(2) 0.6111(3) 0.4391(2) 0.0553(11) Uani 1 1 d . . . . .
C6 C 0.5540(2) 0.6093(4) 0.4049(2) 0.0646(13) Uani 1 1 d . . . . .
C7 C 0.5234(2) 0.5718(3) 0.3485(2) 0.0604(12) Uani 1 1 d . . . . .
C8 C 0.5579(3) 0.5310(4) 0.3195(3) 0.0725(16) Uani 1 1 d D . . . .
H8 H 0.600555 0.524843 0.336290 0.087 Uiso 1 1 calc R . . . .
C9 C 0.5318(3) 0.4991(4) 0.2665(3) 0.0822(19) Uani 1 1 d D . . . .
C10 C 0.4701(3) 0.5135(4) 0.2406(2) 0.0759(17) Uani 1 1 d D . . . .
H10 H 0.451602 0.494501 0.204088 0.091 Uiso 1 1 calc R . . . .
C11 C 0.4355(3) 0.5559(3) 0.2686(2) 0.0652(14) Uani 1 1 d . . . . .
C12 C 0.4607(2) 0.5816(3) 0.3231(2) 0.0592(12) Uani 1 1 d . . . . .
C13 C 0.4184(2) 0.6160(3) 0.3525(2) 0.0585(12) Uani 1 1 d . . . . .
C14 C 0.4467(2) 0.6234(3) 0.4122(2) 0.0547(11) Uani 1 1 d . . . . .
C15 C 0.3765(4) 0.8236(5) 0.4001(3) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.416771 0.804174 0.422053 0.138 Uiso 1 1 calc GR . . . .
H15B H 0.373304 0.882292 0.406002 0.138 Uiso 1 1 calc GR . . . .
H15C H 0.371253 0.813319 0.360844 0.138 Uiso 1 1 calc GR . . . .
C16 C 0.3275(3) 0.7790(4) 0.4174(2) 0.0656(14) Uani 1 1 d . . . . .
H16 H 0.287541 0.798609 0.392552 0.079 Uiso 1 1 calc R . . . .
C17 C 0.3292(3) 0.8031(4) 0.4760(3) 0.0772(16) Uani 1 1 d . . . . .
H17A H 0.297448 0.773370 0.486666 0.116 Uiso 1 1 calc GR . . . .
H17B H 0.322029 0.861911 0.477370 0.116 Uiso 1 1 calc GR . . . .
H17C H 0.369260 0.789654 0.501575 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.2805(3) 0.5287(4) 0.4307(3) 0.0810(17) Uani 1 1 d . . . . .
H18A H 0.253254 0.503647 0.449415 0.122 Uiso 1 1 calc GR . . . .
H18B H 0.322315 0.509631 0.447848 0.122 Uiso 1 1 calc GR . . . .
H18C H 0.267362 0.513424 0.391612 0.122 Uiso 1 1 calc GR . . . .
C19 C 0.2783(2) 0.6208(4) 0.4359(2) 0.0653(14) Uani 1 1 d . . . . .
H19 H 0.290103 0.636041 0.475831 0.078 Uiso 1 1 calc R . . . .
C20 C 0.2143(3) 0.6518(5) 0.4076(3) 0.0806(18) Uani 1 1 d . . . . .
H20A H 0.210790 0.708513 0.418404 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.184630 0.618108 0.418694 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.206099 0.648653 0.367471 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.4766(3) 0.6467(4) 0.6194(2) 0.0702(15) Uani 1 1 d . . . . .
H21A H 0.468580 0.704703 0.611101 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.499535 0.640157 0.658457 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.437770 0.617285 0.611641 0.105 Uiso 1 1 calc GR . . . .
C22 C 0.5748(3) 0.5967(5) 0.6132(3) 0.0824(18) Uani 1 1 d . . . . .
H22A H 0.587278 0.549644 0.595330 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.580401 0.584159 0.652209 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.599746 0.644053 0.610472 0.124 Uiso 1 1 calc GR . . . .
C23 C 0.5667(3) 0.7002(4) 0.3949(3) 0.0807(17) Uani 1 1 d . . . . .
H23A H 0.594184 0.703319 0.371807 0.121 Uiso 1 1 calc GR . . . .
H23B H 0.585834 0.726970 0.430361 0.121 Uiso 1 1 calc GR . . . .
H23C H 0.528228 0.727649 0.376120 0.121 Uiso 1 1 calc GR . . . .
C24 C 0.6145(2) 0.5676(5) 0.4358(3) 0.0782(17) Uani 1 1 d . . . . .
H24A H 0.606490 0.511573 0.445121 0.117 Uiso 1 1 calc GR . . . .
H24B H 0.634102 0.597869 0.469819 0.117 Uiso 1 1 calc GR . . . .
H24C H 0.641499 0.566968 0.412292 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.6291(8) 0.4483(17) 0.2560(12) 0.102(4) Uani 0.60(6) 1 d D U P B 1
H25A H 0.644249 0.504553 0.260848 0.153 Uiso 0.60(6) 1 calc GR . P B 1
H25B H 0.642844 0.421586 0.227268 0.153 Uiso 0.60(6) 1 calc GR . P B 1
H25C H 0.644912 0.418574 0.290872 0.153 Uiso 0.60(6) 1 calc GR . P B 1
C26 C 0.5304(13) 0.4107(17) 0.1885(7) 0.107(4) Uani 0.60(6) 1 d D U P B 1
H26A H 0.493670 0.384499 0.192649 0.161 Uiso 0.60(6) 1 calc GR . P B 1
H26B H 0.556230 0.369597 0.178374 0.161 Uiso 0.60(6) 1 calc GR . P B 1
H26C H 0.518737 0.452204 0.159431 0.161 Uiso 0.60(6) 1 calc GR . P B 1
C27 C 0.4098(4) 0.7334(5) 0.2194(3) 0.097(2) Uani 1 1 d . . . . .
H27A H 0.400567 0.749707 0.253187 0.146 Uiso 1 1 calc GR . . . .
H27B H 0.407795 0.781192 0.195726 0.146 Uiso 1 1 calc GR . . . .
H27C H 0.450931 0.709925 0.228955 0.146 Uiso 1 1 calc GR . . . .
C28 C 0.3635(3) 0.6701(4) 0.1887(2) 0.0731(15) Uani 1 1 d . . . . .
H28 H 0.323124 0.698253 0.176343 0.088 Uiso 1 1 calc R . . . .
C29 C 0.3770(4) 0.6399(5) 0.1368(3) 0.091(2) Uani 1 1 d . . . . .
H29A H 0.415188 0.608801 0.147094 0.136 Uiso 1 1 calc GR . . . .
H29B H 0.380920 0.686657 0.114007 0.136 Uiso 1 1 calc GR . . . .
H29C H 0.343582 0.604811 0.115803 0.136 Uiso 1 1 calc GR . . . .
C30 C 0.3161(5) 0.4304(5) 0.2312(3) 0.115(3) Uani 1 1 d . . . . .
H30A H 0.358100 0.411289 0.247387 0.173 Uiso 1 1 calc GR . . . .
H30B H 0.291768 0.387188 0.208299 0.173 Uiso 1 1 calc GR . . . .
H30C H 0.298510 0.444673 0.260770 0.173 Uiso 1 1 calc GR . . . .
C31 C 0.3162(3) 0.5049(4) 0.1959(3) 0.0803(17) Uani 1 1 d . . . . .
H31 H 0.337678 0.490958 0.168068 0.096 Uiso 1 1 calc R . . . .
C32 C 0.2513(4) 0.5310(5) 0.1653(3) 0.098(2) Uani 1 1 d . . . . .
H32A H 0.229795 0.545435 0.192140 0.148 Uiso 1 1 calc GR . . . .
H32B H 0.229939 0.485916 0.142169 0.148 Uiso 1 1 calc GR . . . .
H32C H 0.252353 0.578310 0.142072 0.148 Uiso 1 1 calc GR . . . .
C33 C 0.2673(5) 0.7531(12) 0.2547(6) 0.074(3) Uani 0.5 1 d . U P A -1
N2A N 0.5718(11) 0.461(3) 0.2421(12) 0.104(4) Uani 0.40(6) 1 d D U P B 2
C25A C 0.6351(10) 0.453(3) 0.2733(16) 0.103(4) Uani 0.40(6) 1 d D U P B 2
H25D H 0.654780 0.506990 0.276854 0.154 Uiso 0.40(6) 1 calc GR . P B 2
H25E H 0.655333 0.415981 0.254229 0.154 Uiso 0.40(6) 1 calc GR . P B 2
H25F H 0.638189 0.431931 0.310091 0.154 Uiso 0.40(6) 1 calc GR . P B 2
C26A C 0.551(2) 0.432(3) 0.1866(9) 0.107(5) Uani 0.40(6) 1 d D U P B 2
H26D H 0.510772 0.406217 0.180287 0.161 Uiso 0.40(6) 1 calc GR . P B 2
H26E H 0.579810 0.392279 0.180374 0.161 Uiso 0.40(6) 1 calc GR . P B 2
H26F H 0.547098 0.477975 0.161002 0.161 Uiso 0.40(6) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
P1 Ru1 P2 167.34(5) . . ?
O1 Ru1 P1 100.2(2) . . ?
O1 Ru1 P2 92.4(2) . . ?
O1 Ru1 O2 59.7(4) . . ?
O2 Ru1 P1 95.92(19) . . ?
O2 Ru1 P2 91.38(18) . . ?
C13 Ru1 P1 83.40(15) . . ?
C13 Ru1 P2 84.27(15) . . ?
C13 Ru1 O1 171.3(3) . . ?
C13 Ru1 O2 112.2(3) . . ?
C1 P1 Ru1 101.99(16) . . ?
C1 P1 C16 103.6(3) . . ?
C1 P1 C19 106.3(2) . . ?
C16 P1 Ru1 116.23(18) . . ?
C16 P1 C19 104.4(3) . . ?
C19 P1 Ru1 122.4(2) . . ?
C11 P2 Ru1 101.52(17) . . ?
C11 P2 C28 103.3(3) . . ?
C11 P2 C31 106.2(3) . . ?
C28 P2 Ru1 116.1(2) . . ?
C31 P2 Ru1 123.0(2) . . ?
C31 P2 C28 104.6(3) . . ?
C33 O1 Ru1 90.5(7) . . ?
C33 O2 Ru1 97.3(11) . . ?
C33 O3 Ru1 146.2(10) . 7_565 ?
C3 N1 C21 121.2(5) . . ?
C3 N1 C22 119.6(5) . . ?
C21 N1 C22 117.1(5) . . ?
C9 N2 C25 121.5(12) . . ?
C9 N2 C26 118.3(11) . . ?
C25 N2 C26 118.8(10) . . ?
C2 C1 P1 126.5(4) . . ?
C2 C1 C14 121.7(5) . . ?
C14 C1 P1 111.8(4) . . ?
C1 C2 C3 120.6(5) . . ?
N1 C3 C2 120.8(5) . . ?
N1 C3 C4 122.2(5) . . ?
C2 C3 C4 117.0(5) . . ?
C5 C4 C3 122.7(5) . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 C14 119.8(4) . . ?
C14 C5 C6 119.1(5) . . ?
C5 C6 C23 105.4(5) . . ?
C5 C6 C24 112.3(5) . . ?
C7 C6 C5 109.8(5) . . ?
C7 C6 C23 106.8(5) . . ?
C7 C6 C24 113.2(5) . . ?
C24 C6 C23 108.9(5) . . ?
C8 C7 C6 120.7(5) . . ?
C12 C7 C6 120.7(4) . . ?
C12 C7 C8 118.4(5) . . ?
C9 C8 C7 122.4(6) . . ?
C8 C9 N2 122.9(9) . . ?
C10 C9 N2 118.6(9) . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 N2A 125.2(11) . . ?
N2A C9 C8 116.2(12) . . ?
C9 C10 C11 119.8(6) . . ?
C10 C11 P2 125.9(5) . . ?
C12 C11 P2 112.5(4) . . ?
C12 C11 C10 121.4(6) . . ?
C7 C12 C13 122.9(5) . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 C13 117.8(5) . . ?
C12 C13 Ru1 122.5(4) . . ?
C14 C13 Ru1 124.2(4) . . ?
C14 C13 C12 112.9(4) . . ?
C1 C14 C13 117.5(4) . . ?
C5 C14 C1 117.9(5) . . ?
C5 C14 C13 124.6(4) . . ?
C15 C16 P1 109.1(4) . . ?
C15 C16 C17 110.6(6) . . ?
C17 C16 P1 117.1(4) . . ?
C18 C19 P1 110.1(4) . . ?
C20 C19 P1 108.9(4) . . ?
C20 C19 C18 110.2(5) . . ?
C27 C28 P2 108.2(4) . . ?
C29 C28 P2 116.2(5) . . ?
C29 C28 C27 111.9(6) . . ?
C30 C31 P2 110.3(5) . . ?
C30 C31 C32 110.8(7) . . ?
C32 C31 P2 109.8(5) . . ?
O2 C33 O1 111.1(14) . . ?
O2 C33 O3 133.5(18) . . ?
O3 C33 O1 114.2(12) . . ?
C9 N2A C25A 118.9(15) . . ?
C9 N2A C26A 120.7(15) . . ?
C26A N2A C25A 120.3(15) . . ?
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 2.2892(13) . ?
Ru1 P2 2.2954(14) . ?
Ru1 O1 2.180(10) . ?
Ru1 O2 2.256(8) . ?
Ru1 C13 1.903(5) . ?
P1 C1 1.815(5) . ?
P1 C16 1.845(6) . ?
P1 C19 1.855(5) . ?
P2 C11 1.816(6) . ?
P2 C28 1.867(6) . ?
P2 C31 1.853(7) . ?
O1 C33 1.51(2) . ?
O2 C33 1.157(14) . ?
O3 C33 1.17(2) . ?
N1 C3 1.375(7) . ?
N1 C21 1.418(7) . ?
N1 C22 1.449(8) . ?
N2 C9 1.401(11) . ?
N2 C25 1.430(12) . ?
N2 C26 1.449(12) . ?
C1 C2 1.387(7) . ?
C1 C14 1.414(7) . ?
C2 C3 1.404(7) . ?
C3 C4 1.415(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.535(7) . ?
C5 C14 1.402(7) . ?
C6 C7 1.523(8) . ?
C6 C23 1.556(9) . ?
C6 C24 1.537(7) . ?
C7 C8 1.402(7) . ?
C7 C12 1.399(7) . ?
C8 C9 1.399(10) . ?
C9 C10 1.394(9) . ?
C9 N2A 1.397(13) . ?
C10 C11 1.397(7) . ?
C11 C12 1.396(8) . ?
C12 C13 1.501(7) . ?
C13 C14 1.464(7) . ?
C15 C16 1.512(9) . ?
C16 C17 1.527(8) . ?
C18 C19 1.518(9) . ?
C19 C20 1.518(8) . ?
C27 C28 1.524(10) . ?
C28 C29 1.522(9) . ?
C30 C31 1.515(10) . ?
C31 C32 1.521(10) . ?
N2A C25A 1.438(14) . ?
N2A C26A 1.427(14) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.016 0.434 3398 299 ' '
