#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:54:08 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572508.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_1572508
loop_
_publ_author_name
'Luk, James'
'Goodfellow, Alister S.'
'More, Nachiket Deepak'
'Bühl, Michael'
'Kumar, Amit'
_publ_section_title
;
 Exploiting decarbonylation and dehydrogenation of formamides for the
 synthesis of ureas, polyureas, and poly(urea-urethanes).
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16594
_journal_page_last               16604
_journal_paper_doi               10.1039/d4sc03948c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H36 N2 O2 P2 Ru'
_chemical_formula_sum            'C36 H36 N2 O2 P2 Ru'
_chemical_formula_weight         691.68
_chemical_name_common            'Ruthenium MACHO-(N-phenylformamide)'
_chemical_name_systematic
carbonyl-hydrido-(bis(2-(diphenylphosphino)ethyl)amine)-(N-phenylformamide)-ruthenium
_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             2024-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.452(2)
_cell_angle_beta                 92.030(2)
_cell_angle_gamma                97.599(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3455(3)
_cell_length_b                   12.3580(3)
_cell_length_c                   14.8848(3)
_cell_measurement_reflns_used    10429
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.8950
_cell_measurement_theta_min      1.7520
_cell_volume                     1610.90(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  93.00   0.50   95.00    --    4.40  45.00 176.88  356
  2  ω   -100.00  78.00   0.50   95.00    --  -10.90  45.00 179.52  356
  3  ω    -14.00  69.00   0.50   95.00    --  -10.90  45.00 -18.21  166
  4  ω    -76.00 -49.00   0.50   95.00    --  -10.90  45.00  90.00   54
  5  ω    -18.00  77.00   0.50   95.00    --  -10.90  45.00  90.00  190
  6  ω    -52.00  72.00   0.50   95.00    --  -10.90  45.00  30.00  248
  7  ω   -100.00  75.00   0.50   95.00    --  -10.90  45.00 150.00  350
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0631887000
_diffrn_orient_matrix_UB_12      0.0131740000
_diffrn_orient_matrix_UB_13      -0.0195451000
_diffrn_orient_matrix_UB_21      0.0410255000
_diffrn_orient_matrix_UB_22      0.0497874000
_diffrn_orient_matrix_UB_23      -0.0053992000
_diffrn_orient_matrix_UB_31      0.0150658000
_diffrn_orient_matrix_UB_32      -0.0330839000
_diffrn_orient_matrix_UB_33      -0.0461476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35066
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.517
_diffrn_reflns_theta_min         1.757
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Pale yellow/brown'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+0.5263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             7555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03948c2.cif
_cod_data_source_block           jlak1
_cod_depositor_comments
'Adding full bibliography for 1572508--1572509.cif.'
_cod_database_code               1572508
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C37 H39 N2 O2 P2 Ru'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00K(H00C,H00I), C00L(H00K,H00L), C00N(H00N,H00O)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00M(H00M), C00O(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.819
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
Ru01 Ru 0.63159(3) 0.37436(2) 0.78290(2) 0.02055(9) Uani 1 1 d . . . . .
P002 P 0.62552(8) 0.22609(7) 0.84587(5) 0.02283(18) Uani 1 1 d . . . . .
P003 P 0.64991(8) 0.55639(7) 0.76673(6) 0.02296(18) Uani 1 1 d . . . . .
O004 O 1.0054(2) 0.4094(2) 0.83133(16) 0.0443(6) Uani 1 1 d . . . . .
O005 O 0.4068(3) 0.2454(2) 0.62332(17) 0.0435(6) Uani 1 1 d . . . . .
N006 N 0.7611(3) 0.4705(2) 0.91639(18) 0.0240(6) Uani 1 1 d . . . . .
N007 N 0.8308(3) 0.3279(2) 0.70690(17) 0.0245(6) Uani 1 1 d . . . . .
C008 C 0.7278(3) 0.5881(2) 0.6651(2) 0.0241(7) Uani 1 1 d . . . . .
C009 C 0.4916(3) 0.6309(3) 0.7794(2) 0.0247(7) Uani 1 1 d . . . . .
C00A C 0.6389(4) 0.5923(3) 0.5904(2) 0.0324(8) Uani 1 1 d . . . . .
H00A H 0.537130 0.587019 0.594626 0.039 Uiso 1 1 calc R U . . .
C00B C 0.4534(3) 0.1711(2) 0.8830(2) 0.0257(7) Uani 1 1 d . . . . .
C00C C 0.8135(3) 0.2569(3) 0.6095(2) 0.0268(7) Uani 1 1 d . . . . .
C00D C 0.3552(3) 0.5737(3) 0.7808(2) 0.0300(7) Uani 1 1 d . . . . .
H00D H 0.342701 0.494373 0.775752 0.036 Uiso 1 1 calc R U . . .
C00E C 0.6887(3) 0.0914(3) 0.7810(2) 0.0278(7) Uani 1 1 d . . . . .
C00F C 0.7364(4) 0.2899(3) 0.5430(2) 0.0313(7) Uani 1 1 d . . . . .
H00F H 0.697360 0.360146 0.562818 0.038 Uiso 1 1 calc R U . . .
C00G C 0.7508(4) 0.5956(3) 0.9503(2) 0.0304(7) Uani 1 1 d . . . . .
H00B H 0.824088 0.636211 1.004135 0.036 Uiso 1 1 calc R U . . .
H00C H 0.653682 0.607350 0.972530 0.036 Uiso 1 1 calc R U . . .
C00H C 0.2520(4) 0.7459(3) 0.7968(2) 0.0377(9) Uani 1 1 d . . . . .
H00H H 0.169684 0.784485 0.802689 0.045 Uiso 1 1 calc R U . . .
C00I C 0.3873(4) 0.8051(3) 0.7954(2) 0.0344(8) Uani 1 1 d . . . . .
H00I H 0.398457 0.884464 0.800608 0.041 Uiso 1 1 calc R U . . .
C00J C 0.7488(4) 0.2914(3) 0.9538(2) 0.0321(8) Uani 1 1 d . . . . .
H00E H 0.722793 0.253312 1.001570 0.038 Uiso 1 1 calc R U . . .
H00G H 0.849691 0.281833 0.938815 0.038 Uiso 1 1 calc R U . . .
C00K C 0.5072(4) 0.7481(3) 0.7864(2) 0.0313(7) Uani 1 1 d . . . . .
H00K H 0.600372 0.788561 0.784968 0.038 Uiso 1 1 calc R U . . .
C00L C 0.9639(4) 0.3513(3) 0.7461(2) 0.0332(8) Uani 1 1 d . . . . .
H00L H 1.036361 0.321380 0.706314 0.040 Uiso 1 1 calc R U . . .
C00M C 0.4478(4) 0.1223(3) 0.9556(2) 0.0340(8) Uani 1 1 d . . . . .
H00M H 0.534937 0.121307 0.989997 0.041 Uiso 1 1 calc R U . . .
C00N C 0.7762(4) 0.6437(3) 0.8695(2) 0.0307(7) Uani 1 1 d . . . . .
H00J H 0.877401 0.640897 0.852473 0.037 Uiso 1 1 calc R U . . .
H00N H 0.759688 0.725172 0.889066 0.037 Uiso 1 1 calc R U . . .
C00O C 0.7356(4) 0.4190(3) 0.9927(2) 0.0311(7) Uani 1 1 d . . . . .
H00O H 0.637684 0.428477 1.014403 0.037 Uiso 1 1 calc R U . . .
H00P H 0.807666 0.458247 1.047556 0.037 Uiso 1 1 calc R U . . .
C00P C 0.8758(4) 0.5957(3) 0.6567(3) 0.0354(8) Uani 1 1 d . . . . .
H00Q H 0.938129 0.590783 0.706652 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.2358(4) 0.6313(3) 0.7897(2) 0.0363(8) Uani 1 1 d . . . . .
H00R H 0.142259 0.591081 0.790775 0.044 Uiso 1 1 calc R U . . .
C00R C 0.1907(4) 0.0760(3) 0.9286(3) 0.0421(9) Uani 1 1 d . . . . .
H00S H 0.100973 0.042453 0.943331 0.051 Uiso 1 1 calc R U . . .
C00S C 0.3251(4) 0.1735(3) 0.8357(2) 0.0391(9) Uani 1 1 d . . . . .
H00T H 0.326687 0.208705 0.787473 0.047 Uiso 1 1 calc R U . . .
C00T C 0.4987(3) 0.2956(3) 0.6820(2) 0.0278(7) Uani 1 1 d . . . . .
C00U C 0.8015(4) 0.0492(3) 0.8153(3) 0.0385(9) Uani 1 1 d . . . . .
H00U H 0.846508 0.088624 0.877387 0.046 Uiso 1 1 calc R U . . .
C00V C 0.6225(4) 0.0298(3) 0.6906(3) 0.0405(9) Uani 1 1 d . . . . .
H00V H 0.543841 0.056482 0.666138 0.049 Uiso 1 1 calc R U . . .
C00W C 0.7161(4) 0.2215(3) 0.4486(2) 0.0420(9) Uani 1 1 d . . . . .
H00W H 0.663114 0.245116 0.404321 0.050 Uiso 1 1 calc R U . . .
C00X C 0.3175(4) 0.0754(3) 0.9779(3) 0.0415(9) Uani 1 1 d . . . . .
H00X H 0.315116 0.042516 1.027640 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.8681(4) 0.1534(3) 0.5785(3) 0.0421(9) Uani 1 1 d . . . . .
H00Y H 0.919203 0.128351 0.622652 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.8440(5) 0.6140(3) 0.5026(3) 0.0500(11) Uani 1 1 d . . . . .
H00Z H 0.883741 0.623428 0.447243 0.060 Uiso 1 1 calc R U . . .
C010 C 0.9334(4) 0.6102(3) 0.5764(3) 0.0476(10) Uani 1 1 d . . . . .
H010 H 1.035218 0.617504 0.572132 0.057 Uiso 1 1 calc R U . . .
C011 C 0.6984(5) 0.6043(3) 0.5091(3) 0.0452(9) Uani 1 1 d . . . . .
H011 H 0.636587 0.605793 0.457540 0.054 Uiso 1 1 calc R U . . .
C012 C 0.8490(4) -0.0500(3) 0.7597(3) 0.0502(11) Uani 1 1 d . . . . .
H012 H 0.926702 -0.077974 0.783886 0.060 Uiso 1 1 calc R U . . .
C013 C 0.1943(4) 0.1256(3) 0.8573(3) 0.0470(10) Uani 1 1 d . . . . .
H013 H 0.106922 0.126780 0.823272 0.056 Uiso 1 1 calc R U . . .
C014 C 0.6702(5) -0.0696(3) 0.6363(3) 0.0514(10) Uani 1 1 d . . . . .
H014 H 0.623170 -0.111603 0.575224 0.062 Uiso 1 1 calc R U . . .
C015 C 0.7720(4) 0.1196(4) 0.4183(3) 0.0505(10) Uani 1 1 d . . . . .
H015 H 0.757864 0.072975 0.353305 0.061 Uiso 1 1 calc R U . . .
C016 C 0.8484(5) 0.0859(3) 0.4827(3) 0.0543(11) Uani 1 1 d . . . . .
H016 H 0.888153 0.016041 0.462012 0.065 Uiso 1 1 calc R U . . .
C017 C 0.7852(4) -0.1083(3) 0.6701(3) 0.0529(11) Uani 1 1 d . . . . .
H017 H 0.820296 -0.175072 0.631592 0.063 Uiso 1 1 calc R U . . .
H H 0.504(4) 0.396(4) 0.824(3) 0.071(13) Uiso 1 1 d . . . . .
H006 H 0.844(3) 0.468(2) 0.905(2) 0.009(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'
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'
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
P002 Ru01 P003 162.96(3) . . ?
P002 Ru01 H 86.6(17) . . ?
P003 Ru01 H 87.1(17) . . ?
N006 Ru01 P002 82.22(7) . . ?
N006 Ru01 P003 82.20(7) . . ?
N006 Ru01 N007 92.02(10) . . ?
N006 Ru01 H 91.9(17) . . ?
N007 Ru01 P002 92.39(6) . . ?
N007 Ru01 P003 95.00(6) . . ?
N007 Ru01 H 175.7(17) . . ?
C00T Ru01 P002 95.53(9) . . ?
C00T Ru01 P003 98.83(9) . . ?
C00T Ru01 N006 171.12(12) . . ?
C00T Ru01 N007 96.66(12) . . ?
C00T Ru01 H 79.3(18) . . ?
C00B P002 Ru01 118.82(10) . . ?
C00E P002 Ru01 120.80(10) . . ?
C00E P002 C00B 100.96(14) . . ?
C00E P002 C00J 106.03(15) . . ?
C00J P002 Ru01 102.37(10) . . ?
C00J P002 C00B 106.66(15) . . ?
C008 P003 Ru01 122.25(10) . . ?
C008 P003 C00N 104.54(15) . . ?
C009 P003 Ru01 119.88(10) . . ?
C009 P003 C008 101.73(13) . . ?
C009 P003 C00N 104.34(15) . . ?
C00N P003 Ru01 101.88(10) . . ?
Ru01 N006 H006 106(2) . . ?
C00G N006 Ru01 113.88(18) . . ?
C00G N006 H006 104(2) . . ?
C00O N006 Ru01 113.55(19) . . ?
C00O N006 C00G 111.2(2) . . ?
C00O N006 H006 107(2) . . ?
C00C N007 Ru01 118.94(19) . . ?
C00L N007 Ru01 125.9(2) . . ?
C00L N007 C00C 114.9(3) . . ?
C00A C008 P003 120.4(2) . . ?
C00A C008 C00P 118.6(3) . . ?
C00P C008 P003 120.6(2) . . ?
C00D C009 P003 121.1(2) . . ?
C00D C009 C00K 118.7(3) . . ?
C00K C009 P003 120.2(2) . . ?
C008 C00A H00A 120.0 . . ?
C008 C00A C011 120.0(3) . . ?
C011 C00A H00A 120.0 . . ?
C00M C00B P002 122.1(2) . . ?
C00S C00B P002 119.5(2) . . ?
C00S C00B C00M 118.4(3) . . ?
C00F C00C N007 119.7(3) . . ?
C00Y C00C N007 122.0(3) . . ?
C00Y C00C C00F 118.2(3) . . ?
C009 C00D H00D 119.8 . . ?
C009 C00D C00Q 120.4(3) . . ?
C00Q C00D H00D 119.8 . . ?
C00U C00E P002 123.7(3) . . ?
C00U C00E C00V 118.3(3) . . ?
C00V C00E P002 117.9(2) . . ?
C00C C00F H00F 119.6 . . ?
C00W C00F C00C 120.7(3) . . ?
C00W C00F H00F 119.6 . . ?
N006 C00G H00B 109.9 . . ?
N006 C00G H00C 109.9 . . ?
N006 C00G C00N 109.1(3) . . ?
H00B C00G H00C 108.3 . . ?
C00N C00G H00B 109.9 . . ?
C00N C00G H00C 109.9 . . ?
C00I C00H H00H 119.9 . . ?
C00Q C00H H00H 119.9 . . ?
C00Q C00H C00I 120.3(3) . . ?
C00H C00I H00I 120.2 . . ?
C00H C00I C00K 119.6(3) . . ?
C00K C00I H00I 120.2 . . ?
P002 C00J H00E 110.1 . . ?
P002 C00J H00G 110.1 . . ?
H00E C00J H00G 108.4 . . ?
C00O C00J P002 108.1(2) . . ?
C00O C00J H00E 110.1 . . ?
C00O C00J H00G 110.1 . . ?
C009 C00K H00K 119.7 . . ?
C00I C00K C009 120.5(3) . . ?
C00I C00K H00K 119.7 . . ?
O004 C00L N007 126.6(3) . . ?
O004 C00L H00L 116.7 . . ?
N007 C00L H00L 116.7 . . ?
C00B C00M H00M 119.6 . . ?
C00X C00M C00B 120.7(3) . . ?
C00X C00M H00M 119.6 . . ?
P003 C00N H00J 110.0 . . ?
P003 C00N H00N 110.0 . . ?
C00G C00N P003 108.5(2) . . ?
C00G C00N H00J 110.0 . . ?
C00G C00N H00N 110.0 . . ?
H00J C00N H00N 108.4 . . ?
N006 C00O C00J 108.6(3) . . ?
N006 C00O H00O 110.0 . . ?
N006 C00O H00P 110.0 . . ?
C00J C00O H00O 110.0 . . ?
C00J C00O H00P 110.0 . . ?
H00O C00O H00P 108.4 . . ?
C008 C00P H00Q 119.7 . . ?
C010 C00P C008 120.6(3) . . ?
C010 C00P H00Q 119.7 . . ?
C00D C00Q H00R 119.8 . . ?
C00H C00Q C00D 120.5(3) . . ?
C00H C00Q H00R 119.8 . . ?
C00X C00R H00S 120.1 . . ?
C00X C00R C013 119.7(3) . . ?
C013 C00R H00S 120.1 . . ?
C00B C00S H00T 119.5 . . ?
C00B C00S C013 121.1(3) . . ?
C013 C00S H00T 119.5 . . ?
O005 C00T Ru01 174.6(3) . . ?
C00E C00U H00U 119.8 . . ?
C012 C00U C00E 120.5(4) . . ?
C012 C00U H00U 119.8 . . ?
C00E C00V H00V 119.7 . . ?
C014 C00V C00E 120.5(3) . . ?
C014 C00V H00V 119.7 . . ?
C00F C00W H00W 119.7 . . ?
C015 C00W C00F 120.7(3) . . ?
C015 C00W H00W 119.7 . . ?
C00M C00X H00X 119.9 . . ?
C00R C00X C00M 120.2(3) . . ?
C00R C00X H00X 119.9 . . ?
C00C C00Y H00Y 119.8 . . ?
C00C C00Y C016 120.5(3) . . ?
C016 C00Y H00Y 119.8 . . ?
C010 C00Z H00Z 120.1 . . ?
C011 C00Z H00Z 120.1 . . ?
C011 C00Z C010 119.8(3) . . ?
C00P C010 H010 119.9 . . ?
C00Z C010 C00P 120.2(4) . . ?
C00Z C010 H010 119.9 . . ?
C00A C011 H011 119.7 . . ?
C00Z C011 C00A 120.7(4) . . ?
C00Z C011 H011 119.7 . . ?
C00U C012 H012 119.7 . . ?
C017 C012 C00U 120.6(4) . . ?
C017 C012 H012 119.7 . . ?
C00R C013 H013 120.1 . . ?
C00S C013 C00R 119.9(4) . . ?
C00S C013 H013 120.1 . . ?
C00V C014 H014 119.8 . . ?
C017 C014 C00V 120.4(4) . . ?
C017 C014 H014 119.8 . . ?
C00W C015 H015 120.3 . . ?
C016 C015 C00W 119.4(3) . . ?
C016 C015 H015 120.3 . . ?
C00Y C016 H016 119.7 . . ?
C015 C016 C00Y 120.5(3) . . ?
C015 C016 H016 119.7 . . ?
C012 C017 C014 119.6(4) . . ?
C012 C017 H017 120.2 . . ?
C014 C017 H017 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P002 2.3027(8) . ?
Ru01 P003 2.3220(8) . ?
Ru01 N006 2.186(3) . ?
Ru01 N007 2.257(2) . ?
Ru01 C00T 1.835(3) . ?
Ru01 H 1.38(4) . ?
P002 C00B 1.835(3) . ?
P002 C00E 1.826(3) . ?
P002 C00J 1.833(3) . ?
P003 C008 1.830(3) . ?
P003 C009 1.828(3) . ?
P003 C00N 1.841(3) . ?
O004 C00L 1.261(4) . ?
O005 C00T 1.161(4) . ?
N006 C00G 1.483(4) . ?
N006 C00O 1.479(4) . ?
N006 H006 0.80(3) . ?
N007 C00C 1.427(4) . ?
N007 C00L 1.311(4) . ?
C008 C00A 1.383(4) . ?
C008 C00P 1.387(4) . ?
C009 C00D 1.378(4) . ?
C009 C00K 1.406(4) . ?
C00A H00A 0.9500 . ?
C00A C011 1.391(5) . ?
C00B C00M 1.393(4) . ?
C00B C00S 1.377(5) . ?
C00C C00F 1.396(4) . ?
C00C C00Y 1.387(5) . ?
C00D H00D 0.9500 . ?
C00D C00Q 1.389(4) . ?
C00E C00U 1.386(4) . ?
C00E C00V 1.393(5) . ?
C00F H00F 0.9500 . ?
C00F C00W 1.382(5) . ?
C00G H00B 0.9900 . ?
C00G H00C 0.9900 . ?
C00G C00N 1.513(4) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.379(5) . ?
C00H C00Q 1.374(5) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.389(5) . ?
C00J H00E 0.9900 . ?
C00J H00G 0.9900 . ?
C00J C00O 1.522(5) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00X 1.376(5) . ?
C00N H00J 0.9900 . ?
C00N H00N 0.9900 . ?
C00O H00O 0.9900 . ?
C00O H00P 0.9900 . ?
C00P H00Q 0.9500 . ?
C00P C010 1.381(5) . ?
C00Q H00R 0.9500 . ?
C00R H00S 0.9500 . ?
C00R C00X 1.374(5) . ?
C00R C013 1.382(5) . ?
C00S H00T 0.9500 . ?
C00S C013 1.380(5) . ?
C00U H00U 0.9500 . ?
C00U C012 1.383(5) . ?
C00V H00V 0.9500 . ?
C00V C014 1.379(5) . ?
C00W H00W 0.9500 . ?
C00W C015 1.376(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.396(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.372(6) . ?
C00Z C011 1.360(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C017 1.369(6) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.374(6) . ?
C015 H015 0.9500 . ?
C015 C016 1.374(5) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 P002 C00B C00M -151.4(2) . . . . ?
Ru01 P002 C00B C00S 31.2(3) . . . . ?
Ru01 P002 C00E C00U 119.9(3) . . . . ?
Ru01 P002 C00E C00V -58.0(3) . . . . ?
Ru01 P002 C00J C00O 33.4(2) . . . . ?
Ru01 P003 C008 C00A 100.2(2) . . . . ?
Ru01 P003 C008 C00P -72.6(3) . . . . ?
Ru01 P003 C009 C00D -12.2(3) . . . . ?
Ru01 P003 C009 C00K 168.8(2) . . . . ?
Ru01 P003 C00N C00G -33.4(2) . . . . ?
Ru01 N006 C00G C00N -49.7(3) . . . . ?
Ru01 N006 C00O C00J 50.5(3) . . . . ?
Ru01 N007 C00C C00F 55.3(3) . . . . ?
Ru01 N007 C00C C00Y -123.0(3) . . . . ?
Ru01 N007 C00L O004 -4.6(5) . . . . ?
P002 C00B C00M C00X -176.0(3) . . . . ?
P002 C00B C00S C013 175.4(3) . . . . ?
P002 C00E C00U C012 -176.1(3) . . . . ?
P002 C00E C00V C014 176.9(3) . . . . ?
P002 C00J C00O N006 -54.3(3) . . . . ?
P003 C008 C00A C011 -173.2(3) . . . . ?
P003 C008 C00P C010 174.7(3) . . . . ?
P003 C009 C00D C00Q -179.4(2) . . . . ?
P003 C009 C00K C00I 179.6(2) . . . . ?
N006 C00G C00N P003 53.8(3) . . . . ?
N007 C00C C00F C00W -178.9(3) . . . . ?
N007 C00C C00Y C016 179.6(3) . . . . ?
C008 P003 C009 C00D 126.2(3) . . . . ?
C008 P003 C009 C00K -52.8(3) . . . . ?
C008 P003 C00N C00G -161.5(2) . . . . ?
C008 C00A C011 C00Z -1.1(5) . . . . ?
C008 C00P C010 C00Z -1.9(5) . . . . ?
C009 P003 C008 C00A -36.9(3) . . . . ?
C009 P003 C008 C00P 150.3(3) . . . . ?
C009 P003 C00N C00G 92.0(2) . . . . ?
C009 C00D C00Q C00H 0.2(5) . . . . ?
C00A C008 C00P C010 1.7(5) . . . . ?
C00B P002 C00E C00U -106.7(3) . . . . ?
C00B P002 C00E C00V 75.4(3) . . . . ?
C00B P002 C00J C00O -92.2(2) . . . . ?
C00B C00M C00X C00R 0.1(5) . . . . ?
C00B C00S C013 C00R 1.1(6) . . . . ?
C00C N007 C00L O004 -178.1(3) . . . . ?
C00C C00F C00W C015 -0.2(5) . . . . ?
C00C C00Y C016 C015 -1.4(6) . . . . ?
C00D C009 C00K C00I 0.6(5) . . . . ?
C00E P002 C00B C00M 74.0(3) . . . . ?
C00E P002 C00B C00S -103.4(3) . . . . ?
C00E P002 C00J C00O 160.8(2) . . . . ?
C00E C00U C012 C017 -0.2(5) . . . . ?
C00E C00V C014 C017 -1.0(6) . . . . ?
C00F C00C C00Y C016 1.3(5) . . . . ?
C00F C00W C015 C016 0.1(6) . . . . ?
C00G N006 C00O C00J -179.6(2) . . . . ?
C00H C00I C00K C009 -0.5(5) . . . . ?
C00I C00H C00Q C00D -0.1(5) . . . . ?
C00J P002 C00B C00M -36.6(3) . . . . ?
C00J P002 C00B C00S 146.1(3) . . . . ?
C00J P002 C00E C00U 4.4(3) . . . . ?
C00J P002 C00E C00V -173.5(3) . . . . ?
C00K C009 C00D C00Q -0.4(5) . . . . ?
C00L N007 C00C C00F -130.8(3) . . . . ?
C00L N007 C00C C00Y 51.0(4) . . . . ?
C00M C00B C00S C013 -2.0(5) . . . . ?
C00N P003 C008 C00A -145.2(3) . . . . ?
C00N P003 C008 C00P 41.9(3) . . . . ?
C00N P003 C009 C00D -125.3(3) . . . . ?
C00N P003 C009 C00K 55.8(3) . . . . ?
C00O N006 C00G C00N -179.5(3) . . . . ?
C00P C008 C00A C011 -0.2(5) . . . . ?
C00Q C00H C00I C00K 0.2(5) . . . . ?
C00S C00B C00M C00X 1.4(5) . . . . ?
C00U C00E C00V C014 -1.1(5) . . . . ?
C00U C012 C017 C014 -1.9(6) . . . . ?
C00V C00E C00U C012 1.7(5) . . . . ?
C00V C014 C017 C012 2.5(6) . . . . ?
C00W C015 C016 C00Y 0.7(6) . . . . ?
C00X C00R C013 C00S 0.5(6) . . . . ?
C00Y C00C C00F C00W -0.5(5) . . . . ?
C010 C00Z C011 C00A 1.0(6) . . . . ?
C011 C00Z C010 C00P 0.5(6) . . . . ?
C013 C00R C00X C00M -1.1(6) . . . . ?
