#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:13:54 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/83/7058342.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_7058342
loop_
_publ_author_name
'Malan, Frederick P.'
'Singleton, Eric'
'van Rooyen, Petrus H.'
'Landman, Marilé'
_publ_section_title
;
 Tandem transfer hydrogenation--epoxidation of ketone substrates catalysed
 by alkene-tethered Ru(ii)--NHC complexes
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8472
_journal_paper_doi               10.1039/C9NJ01220F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C15.5 H16 I1.5 N P0.5 Ru0.5'
_chemical_formula_weight         472.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.365(6)
_cell_angle_beta                 94.352(6)
_cell_angle_gamma                114.451(5)
_cell_formula_units_Z            4
_cell_length_a                   9.4358(17)
_cell_length_b                   9.7889(19)
_cell_length_c                   18.948(4)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.29
_cell_volume                     1585.7(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.879
_diffrn_reflns_theta_min         2.160
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0218
_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)+(0.0123P)²+2.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5866
_reflns_number_total             6706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj01220f2.cif
_cod_data_source_block           mo_FMTest3_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058342--7058349.cif.
;
_cod_original_cell_volume        1585.6(5)
_cod_original_formula_sum        'C15.50 H16 I1.50 N P0.50 Ru0.50'
_cod_database_code               7058342
_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   0.549
_shelx_estimated_absorpt_t_max   0.690
_shelxl_version_number           2013-3
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
I1 I 0.66371(2) 0.83399(2) 0.96277(2) 0.03665(6) Uani 1 1 d . . .
I2 I 1.0000 1.0000 1.0000 0.02399(6) Uani 1 2 d S . P
I3 I 0.5000 0.5000 0.5000 0.03272(7) Uani 1 2 d S . P
I4 I 0.74737(2) 0.79559(3) 0.47721(2) 0.04206(6) Uani 1 1 d . . .
Ru1 Ru 0.10354(2) 0.80561(2) 0.75065(2) 0.01571(5) Uani 1 1 d . . .
P1 P 0.04572(7) 0.55633(7) 0.77023(3) 0.01453(13) Uani 1 1 d . . .
N1 N 0.4111(2) 0.8482(2) 0.70394(12) 0.0225(5) Uani 1 1 d . . .
N2 N 0.2453(3) 0.7551(3) 0.61291(12) 0.0242(5) Uani 1 1 d . . .
C1 C 0.4951(3) 0.8363(3) 0.64955(17) 0.0323(7) Uani 1 1 d . . .
H1 H 0.6020 0.8620 0.6521 0.039 Uiso 1 1 calc R U .
C2 C 0.2567(3) 0.7973(3) 0.68262(14) 0.0204(5) Uani 1 1 d . . .
C3 C 0.3919(4) 0.7801(3) 0.59230(17) 0.0335(7) Uani 1 1 d . . .
H3 H 0.4143 0.7613 0.5471 0.040 Uiso 1 1 calc R U .
C4 C 0.4597(3) 0.8883(3) 0.77916(16) 0.0280(6) Uani 1 1 d . . .
H4A H 0.5625 0.9712 0.7857 0.034 Uiso 1 1 calc R U .
H4B H 0.4642 0.8032 0.8029 0.034 Uiso 1 1 calc R U .
C5 C 0.3389(3) 0.9338(3) 0.80993(15) 0.0240(6) Uani 1 1 d . . .
C6 C 0.2381(3) 0.8408(3) 0.85625(14) 0.0242(6) Uani 1 1 d . . .
H6A H 0.2087 0.8907 0.8935 0.029 Uiso 1 1 calc R U .
H6B H 0.2597 0.7573 0.8722 0.029 Uiso 1 1 calc R U .
C7 C 0.3906(4) 1.1024(3) 0.81644(18) 0.0369(7) Uani 1 1 d . . .
H7A H 0.4091 1.1421 0.7705 0.055 Uiso 1 1 calc R U .
H7B H 0.4852 1.1476 0.8476 0.055 Uiso 1 1 calc R U .
H7C H 0.3104 1.1245 0.8353 0.055 Uiso 1 1 calc R U .
C8 C 0.1010(4) 0.6875(4) 0.56549(16) 0.0355(7) Uani 1 1 d . . .
H8A H 0.0778 0.7654 0.5449 0.053 Uiso 1 1 calc R U .
H8B H 0.0166 0.6266 0.5919 0.053 Uiso 1 1 calc R U .
H8C H 0.1139 0.6260 0.5285 0.053 Uiso 1 1 calc R U .
C9 C 0.0072(3) 0.9207(3) 0.67089(15) 0.0286(6) Uani 1 1 d . . .
H9 H 0.0437 0.9487 0.6241 0.034 Uiso 1 1 calc R U .
C10 C -0.1139(3) 0.7826(3) 0.68591(15) 0.0271(6) Uani 1 1 d . . .
H10 H -0.1774 0.6998 0.6513 0.032 Uiso 1 1 calc R U .
C11 C -0.1385(3) 0.7928(3) 0.75935(15) 0.0276(6) Uani 1 1 d . . .
H11 H -0.2208 0.7175 0.7839 0.033 Uiso 1 1 calc R U .
C12 C -0.0306(4) 0.9347(3) 0.78843(16) 0.0309(7) Uani 1 1 d . . .
H12 H -0.0239 0.9749 0.8370 0.037 Uiso 1 1 calc R U .
C13 C 0.0595(4) 1.0141(3) 0.73338(17) 0.0321(7) Uani 1 1 d . . .
H13 H 0.1390 1.1181 0.7377 0.038 Uiso 1 1 calc R U .
C14 C -0.0637(3) 0.4807(3) 0.84711(13) 0.0183(5) Uani 1 1 d . . .
C15 C -0.0955(3) 0.5723(3) 0.89497(14) 0.0219(6) Uani 1 1 d . . .
H15 H -0.0589 0.6749 0.8889 0.026 Uiso 1 1 calc R U .
C16 C -0.1818(3) 0.5113(4) 0.95192(15) 0.0295(6) Uani 1 1 d . . .
H16 H -0.2039 0.5730 0.9832 0.035 Uiso 1 1 calc R U .
C17 C -0.2346(3) 0.3597(4) 0.96189(15) 0.0319(7) Uani 1 1 d . . .
H17 H -0.2917 0.3193 1.0000 0.038 Uiso 1 1 calc R U .
C18 C -0.2025(3) 0.2672(3) 0.91489(16) 0.0308(7) Uani 1 1 d . . .
H18 H -0.2376 0.1651 0.9219 0.037 Uiso 1 1 calc R U .
C19 C -0.1183(3) 0.3268(3) 0.85761(15) 0.0246(6) Uani 1 1 d . . .
H19 H -0.0981 0.2643 0.8261 0.029 Uiso 1 1 calc R U .
C20 C -0.0834(3) 0.4136(3) 0.70142(13) 0.0174(5) Uani 1 1 d . . .
C21 C -0.0446(3) 0.3106(3) 0.66443(14) 0.0236(6) Uani 1 1 d . . .
H21 H 0.0558 0.3149 0.6718 0.028 Uiso 1 1 calc R U .
C22 C -0.1553(4) 0.2015(3) 0.61658(15) 0.0306(7) Uani 1 1 d . . .
H22 H -0.1279 0.1339 0.5921 0.037 Uiso 1 1 calc R U .
C23 C -0.3052(3) 0.1928(3) 0.60514(15) 0.0304(7) Uani 1 1 d . . .
H23 H -0.3783 0.1201 0.5729 0.036 Uiso 1 1 calc R U .
C24 C -0.3458(3) 0.2928(3) 0.64193(16) 0.0302(7) Uani 1 1 d . . .
H24 H -0.4469 0.2867 0.6349 0.036 Uiso 1 1 calc R U .
C25 C -0.2359(3) 0.4023(3) 0.68929(15) 0.0253(6) Uani 1 1 d . . .
H25 H -0.2643 0.4696 0.7135 0.030 Uiso 1 1 calc R U .
C26 C 0.2146(3) 0.5093(3) 0.78463(13) 0.0160(5) Uani 1 1 d . . .
C27 C 0.3058(3) 0.5144(3) 0.72904(14) 0.0197(5) Uani 1 1 d . . .
H27 H 0.2756 0.5333 0.6838 0.024 Uiso 1 1 calc R U .
C28 C 0.4413(3) 0.4916(3) 0.74097(16) 0.0250(6) Uani 1 1 d . . .
H28 H 0.5009 0.4944 0.7036 0.030 Uiso 1 1 calc R U .
C29 C 0.4879(3) 0.4645(3) 0.80820(16) 0.0262(6) Uani 1 1 d . . .
H29 H 0.5796 0.4509 0.8162 0.031 Uiso 1 1 calc R U .
C30 C 0.3981(3) 0.4576(3) 0.86371(15) 0.0237(6) Uani 1 1 d . . .
H30 H 0.4291 0.4387 0.9088 0.028 Uiso 1 1 calc R U .
C31 C 0.2617(3) 0.4788(3) 0.85198(14) 0.0197(5) Uani 1 1 d . . .
H31 H 0.2011 0.4727 0.8893 0.024 Uiso 1 1 calc R U .
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'
I I -0.4742 1.8119 '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'
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
I1 I2 I1 180.0 2_777 .
I4 I3 I4 180.0 . 2_666
C2 Ru1 C6 102.98(11) . .
C2 Ru1 C10 107.64(11) . .
C6 Ru1 C10 149.34(11) . .
C2 Ru1 C5 75.77(11) . .
C6 Ru1 C5 36.47(10) . .
C10 Ru1 C5 154.65(10) . .
C2 Ru1 C11 144.94(11) . .
C6 Ru1 C11 112.08(11) . .
C10 Ru1 C11 37.33(10) . .
C5 Ru1 C11 135.13(11) . .
C2 Ru1 C9 90.66(10) . .
C6 Ru1 C9 142.93(11) . .
C10 Ru1 C9 36.72(11) . .
C5 Ru1 C9 119.87(11) . .
C11 Ru1 C9 61.31(10) . .
C2 Ru1 C12 145.97(11) . .
C6 Ru1 C12 91.89(11) . .
C10 Ru1 C12 61.36(11) . .
C5 Ru1 C12 101.31(11) . .
C11 Ru1 C12 36.24(11) . .
C9 Ru1 C12 60.89(11) . .
C2 Ru1 C13 109.24(11) . .
C6 Ru1 C13 107.18(11) . .
C10 Ru1 C13 61.02(11) . .
C5 Ru1 C13 93.89(11) . .
C11 Ru1 C13 60.94(11) . .
C9 Ru1 C13 36.08(11) . .
C12 Ru1 C13 36.73(11) . .
C2 Ru1 P1 87.51(7) . .
C6 Ru1 P1 81.86(7) . .
C10 Ru1 P1 100.84(8) . .
C5 Ru1 P1 104.42(7) . .
C11 Ru1 P1 97.05(8) . .
C9 Ru1 P1 133.69(8) . .
C12 Ru1 P1 125.22(8) . .
C13 Ru1 P1 157.90(8) . .
C26 P1 C14 102.82(11) . .
C26 P1 C20 103.44(11) . .
C14 P1 C20 98.81(12) . .
C26 P1 Ru1 115.74(8) . .
C14 P1 Ru1 116.20(9) . .
C20 P1 Ru1 117.36(8) . .
C2 N1 C1 111.7(2) . .
C2 N1 C4 117.6(2) . .
C1 N1 C4 130.2(2) . .
C2 N2 C3 110.2(2) . .
C2 N2 C8 126.1(2) . .
C3 N2 C8 123.6(2) . .
C3 C1 N1 106.3(3) . .
C3 C1 H1 126.9 . .
N1 C1 H1 126.9 . .
N1 C2 N2 104.4(2) . .
N1 C2 Ru1 120.81(19) . .
N2 C2 Ru1 134.77(19) . .
C1 C3 N2 107.4(3) . .
C1 C3 H3 126.3 . .
N2 C3 H3 126.3 . .
N1 C4 C5 107.4(2) . .
N1 C4 H4A 110.2 . .
C5 C4 H4A 110.2 . .
N1 C4 H4B 110.2 . .
C5 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
C6 C5 C7 120.7(3) . .
C6 C5 C4 119.6(2) . .
C7 C5 C4 113.0(2) . .
C6 C5 Ru1 71.22(15) . .
C7 C5 Ru1 114.61(19) . .
C4 C5 Ru1 109.86(17) . .
C5 C6 Ru1 72.31(15) . .
C5 C6 H6A 116.3 . .
Ru1 C6 H6A 116.3 . .
C5 C6 H6B 116.3 . .
Ru1 C6 H6B 116.3 . .
H6A C6 H6B 113.3 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C13 C9 C10 108.5(3) . .
C13 C9 Ru1 72.46(15) . .
C10 C9 Ru1 70.67(15) . .
C13 C9 H9 125.7 . .
C10 C9 H9 125.7 . .
Ru1 C9 H9 125.7 . .
C9 C10 C11 107.6(3) . .
C9 C10 Ru1 72.60(16) . .
C11 C10 Ru1 72.11(15) . .
C9 C10 H10 126.0 . .
C11 C10 H10 126.0 . .
Ru1 C10 H10 126.0 . .
C12 C11 C10 107.8(3) . .
C12 C11 Ru1 72.32(16) . .
C10 C11 Ru1 70.57(15) . .
C12 C11 H11 126.0 . .
C10 C11 H11 126.0 . .
Ru1 C11 H11 126.0 . .
C11 C12 C13 108.1(3) . .
C11 C12 Ru1 71.44(15) . .
C13 C12 Ru1 71.87(16) . .
C11 C12 H12 125.9 . .
C13 C12 H12 125.9 . .
Ru1 C12 H12 125.9 . .
C9 C13 C12 108.1(3) . .
C9 C13 Ru1 71.46(15) . .
C12 C13 Ru1 71.40(15) . .
C9 C13 H13 125.9 . .
C12 C13 H13 125.9 . .
Ru1 C13 H13 125.9 . .
C15 C14 C19 118.9(2) . .
C15 C14 P1 121.7(2) . .
C19 C14 P1 119.4(2) . .
C14 C15 C16 120.5(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.1(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 120.0(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.2(3) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C14 120.3(3) . .
C18 C19 H19 119.9 . .
C14 C19 H19 119.9 . .
C21 C20 C25 118.0(2) . .
C21 C20 P1 125.51(19) . .
C25 C20 P1 116.3(2) . .
C22 C21 C20 120.4(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 120.7(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 119.6(3) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C25 120.1(3) . .
C23 C24 H24 119.9 . .
C25 C24 H24 120.0 . .
C24 C25 C20 121.3(3) . .
C24 C25 H25 119.4 . .
C20 C25 H25 119.4 . .
C27 C26 C31 118.6(2) . .
C27 C26 P1 120.11(19) . .
C31 C26 P1 121.13(19) . .
C28 C27 C26 120.5(2) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 120.2(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.1(2) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0(3) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C26 120.7(2) . .
C30 C31 H31 119.7 . .
C26 C31 H31 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 2.9230(5) .
I2 I1 2.9230(5) 2_777
I3 I4 2.9375(5) .
I3 I4 2.9375(5) 2_666
Ru1 C2 2.033(3) .
Ru1 C6 2.226(3) .
Ru1 C10 2.233(3) .
Ru1 C5 2.240(3) .
Ru1 C11 2.254(3) .
Ru1 C9 2.258(3) .
Ru1 C12 2.265(3) .
Ru1 C13 2.271(3) .
Ru1 P1 2.3155(8) .
P1 C26 1.837(2) .
P1 C14 1.839(3) .
P1 C20 1.844(3) .
N1 C2 1.354(3) .
N1 C1 1.378(4) .
N1 C4 1.456(4) .
N2 C2 1.357(3) .
N2 C3 1.390(4) .
N2 C8 1.463(4) .
C1 C3 1.340(5) .
C1 H1 0.9300 .
C3 H3 0.9300 .
C4 C5 1.531(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.397(4) .
C5 C7 1.514(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C13 1.403(4) .
C9 C10 1.415(4) .
C9 H9 0.9800 .
C10 C11 1.436(4) .
C10 H10 0.9800 .
C11 C12 1.405(4) .
C11 H11 0.9800 .
C12 C13 1.429(4) .
C12 H12 0.9800 .
C13 H13 0.9800 .
C14 C15 1.393(4) .
C14 C19 1.401(4) .
C15 C16 1.395(4) .
C15 H15 0.9300 .
C16 C17 1.379(4) .
C16 H16 0.9300 .
C17 C18 1.390(4) .
C17 H17 0.9300 .
C18 C19 1.388(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.397(4) .
C20 C25 1.398(4) .
C21 C22 1.393(4) .
C21 H21 0.9300 .
C22 C23 1.381(4) .
C22 H22 0.9300 .
C23 C24 1.382(4) .
C23 H23 0.9300 .
C24 C25 1.386(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.399(4) .
C26 C31 1.399(4) .
C27 C28 1.390(4) .
C27 H27 0.9300 .
C28 C29 1.383(4) .
C28 H28 0.9300 .
C29 C30 1.386(4) .
C29 H29 0.9300 .
C30 C31 1.388(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
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
C2 N1 C1 C3 1.5(3)
C4 N1 C1 C3 173.3(3)
C1 N1 C2 N2 -1.0(3)
C4 N1 C2 N2 -173.9(2)
C1 N1 C2 Ru1 -178.41(18)
C4 N1 C2 Ru1 8.7(3)
C3 N2 C2 N1 0.1(3)
C8 N2 C2 N1 177.9(2)
C3 N2 C2 Ru1 177.0(2)
C8 N2 C2 Ru1 -5.2(4)
N1 C1 C3 N2 -1.4(3)
C2 N2 C3 C1 0.8(3)
C8 N2 C3 C1 -177.1(3)
C2 N1 C4 C5 -26.8(3)
C1 N1 C4 C5 161.8(3)
N1 C4 C5 C6 110.1(3)
N1 C4 C5 C7 -98.4(3)
N1 C4 C5 Ru1 30.9(3)
C7 C5 C6 Ru1 108.0(2)
C4 C5 C6 Ru1 -102.7(2)
C13 C9 C10 C11 1.1(3)
Ru1 C9 C10 C11 64.09(18)
C13 C9 C10 Ru1 -62.99(19)
C9 C10 C11 C12 -1.2(3)
Ru1 C10 C11 C12 63.18(19)
C9 C10 C11 Ru1 -64.41(18)
C10 C11 C12 C13 0.9(3)
Ru1 C11 C12 C13 62.95(19)
C10 C11 C12 Ru1 -62.05(18)
C10 C9 C13 C12 -0.5(3)
Ru1 C9 C13 C12 -62.40(19)
C10 C9 C13 Ru1 61.85(19)
C11 C12 C13 C9 -0.2(3)
Ru1 C12 C13 C9 62.44(19)
C11 C12 C13 Ru1 -62.67(19)
C26 P1 C14 C15 121.0(2)
C20 P1 C14 C15 -133.0(2)
Ru1 P1 C14 C15 -6.5(2)
C26 P1 C14 C19 -59.8(2)
C20 P1 C14 C19 46.3(2)
Ru1 P1 C14 C19 172.76(17)
C19 C14 C15 C16 -0.7(4)
P1 C14 C15 C16 178.5(2)
C14 C15 C16 C17 0.9(4)
C15 C16 C17 C18 -0.3(4)
C16 C17 C18 C19 -0.4(4)
C17 C18 C19 C14 0.6(4)
C15 C14 C19 C18 -0.1(4)
P1 C14 C19 C18 -179.3(2)
C26 P1 C20 C21 -7.7(3)
C14 P1 C20 C21 -113.3(2)
Ru1 P1 C20 C21 121.1(2)
C26 P1 C20 C25 167.8(2)
C14 P1 C20 C25 62.2(2)
Ru1 P1 C20 C25 -63.4(2)
C25 C20 C21 C22 0.6(4)
P1 C20 C21 C22 176.0(2)
C20 C21 C22 C23 -0.3(4)
C21 C22 C23 C24 -0.4(4)
C22 C23 C24 C25 0.8(4)
C23 C24 C25 C20 -0.5(4)
C21 C20 C25 C24 -0.2(4)
P1 C20 C25 C24 -176.0(2)
C14 P1 C26 C27 164.0(2)
C20 P1 C26 C27 61.6(2)
Ru1 P1 C26 C27 -68.2(2)
C14 P1 C26 C31 -20.7(2)
C20 P1 C26 C31 -123.2(2)
Ru1 P1 C26 C31 107.02(19)
C31 C26 C27 C28 -0.8(4)
P1 C26 C27 C28 174.51(19)
C26 C27 C28 C29 -0.5(4)
C27 C28 C29 C30 1.1(4)
C28 C29 C30 C31 -0.4(4)
C29 C30 C31 C26 -0.9(4)
C27 C26 C31 C30 1.5(4)
P1 C26 C31 C30 -173.79(19)
