#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:27:31 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181531 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/87/7118778.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_7118778
loop_
_publ_author_name
'Janes, Trevor'
'Osten, Kimberly M.'
'Pantaleo, Adam'
'Yan, Ellen'
'Yang, Yanxin'
'Song, Datong'
_publ_section_title
;
 Insertion of CO2 into the carbon-boron bond of a boronic ester ligand.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4148
_journal_page_last               4151
_journal_paper_doi               10.1039/c6cc01257d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C63 H66 B N2 O3 P2 Ru'
_chemical_formula_weight         1072.99
_chemical_name_systematic
;
 ?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-16 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                67.020(4)
_cell_angle_beta                 80.866(5)
_cell_angle_gamma                70.636(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4687(13)
_cell_length_b                   15.7310(16)
_cell_length_c                   17.5343(19)
_cell_measurement_reflns_used    48173
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.548
_cell_measurement_theta_min      1.912
_cell_volume                     2985.5(6)
_computing_cell_refinement
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_collection
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_reduction
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_molecular_graphics
'ORTEP-3 version 2.02 and POV-Ray version 3.62'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi scan and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48173
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'sealed tube with graphite monochromator'
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       plate
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         13690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8475
_reflns_number_total             13690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01257d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7118778--7118782.cif.'
_cod_database_code               7118778
_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.
;
_shelxl_version_number           2013-4
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
Ru1 Ru 1.03576(2) 1.20344(2) 0.30657(2) 0.02148(8) Uani 1 1 d . .
P1 P 0.94714(6) 1.14969(5) 0.23298(4) 0.02137(18) Uani 1 1 d . .
P2 P 1.10824(7) 1.27102(6) 0.37716(5) 0.02446(18) Uani 1 1 d . .
O1 O 0.91526(19) 1.10815(17) 0.46304(13) 0.0415(6) Uani 1 1 d . .
O2 O 1.49223(18) 1.22358(15) -0.01989(13) 0.0357(5) Uani 1 1 d . .
O3 O 1.56668(17) 1.06611(15) 0.06492(12) 0.0338(5) Uani 1 1 d . .
N1 N 1.1068(2) 1.28434(17) 0.19019(14) 0.0241(6) Uani 1 1 d . .
N2 N 1.20535(19) 1.09183(17) 0.30348(14) 0.0227(5) Uani 1 1 d . .
B1 B 1.4810(3) 1.1507(3) 0.0553(2) 0.0283(8) Uani 1 1 d . .
C1 C 1.0734(3) 1.3717(2) 0.13164(18) 0.0296(7) Uani 1 1 d . .
H1A H 1.0016 1.4150 0.1382 0.035 Uiso 1 1 calc R U
C2 C 1.1414(3) 1.4014(2) 0.06065(19) 0.0335(8) Uani 1 1 d . .
H2A H 1.1149 1.4649 0.0209 0.040 Uiso 1 1 calc R U
C3 C 1.2456(3) 1.3414(2) 0.04634(19) 0.0329(8) Uani 1 1 d . .
H3A H 1.2897 1.3627 -0.0028 0.039 Uiso 1 1 calc R U
C4 C 1.2851(3) 1.2480(2) 0.10610(18) 0.0268(7) Uani 1 1 d . .
C5 C 1.3833(2) 1.1636(2) 0.11705(18) 0.0268(7) Uani 1 1 d . .
C6 C 1.3634(2) 1.0934(2) 0.19606(18) 0.0238(7) Uani 1 1 d . .
C7 C 1.4217(2) 0.9979(2) 0.24587(18) 0.0274(7) Uani 1 1 d . .
H7A H 1.4937 0.9642 0.2286 0.033 Uiso 1 1 calc R U
C8 C 1.3703(3) 0.9555(2) 0.32016(19) 0.0307(7) Uani 1 1 d . .
H8A H 1.4089 0.8916 0.3544 0.037 Uiso 1 1 calc R U
C9 C 1.2641(3) 1.0019(2) 0.34775(18) 0.0274(7) Uani 1 1 d . .
H9A H 1.2329 0.9684 0.3995 0.033 Uiso 1 1 calc R U
C10 C 1.2572(2) 1.1334(2) 0.23063(17) 0.0210(6) Uani 1 1 d . .
C11 C 1.2094(2) 1.2269(2) 0.17618(18) 0.0241(7) Uani 1 1 d . .
C12 C 0.9654(3) 1.1416(2) 0.40297(18) 0.0272(7) Uani 1 1 d . .
C13 C 0.9499(2) 1.2130(2) 0.12111(17) 0.0238(7) Uani 1 1 d . .
C14 C 0.8559(3) 1.2879(2) 0.08195(19) 0.0316(8) Uani 1 1 d . .
H14A H 0.7871 1.3021 0.1131 0.038 Uiso 1 1 calc R U
C15 C 0.8617(3) 1.3420(2) -0.0023(2) 0.0406(9) Uani 1 1 d . .
H15A H 0.7971 1.3928 -0.0285 0.049 Uiso 1 1 calc R U
C16 C 0.9611(3) 1.3219(3) -0.0473(2) 0.0444(9) Uani 1 1 d . .
H16A H 0.9649 1.3588 -0.1049 0.053 Uiso 1 1 calc R U
C17 C 1.0558(3) 1.2485(2) -0.00983(19) 0.0391(9) Uani 1 1 d . .
H17A H 1.1242 1.2349 -0.0415 0.047 Uiso 1 1 calc R U
C18 C 1.0505(3) 1.1944(2) 0.07441(18) 0.0279(7) Uani 1 1 d . .
H18A H 1.1158 1.1445 0.1003 0.033 Uiso 1 1 calc R U
C19 C 0.7951(2) 1.1621(2) 0.25523(17) 0.0259(7) Uani 1 1 d . .
C20 C 0.7455(3) 1.1120(3) 0.2292(2) 0.0369(8) Uani 1 1 d . .
H20A H 0.7919 1.0678 0.2041 0.044 Uiso 1 1 calc R U
C21 C 0.6285(3) 1.1250(3) 0.2390(2) 0.0455(10) Uani 1 1 d . .
H21A H 0.5954 1.0908 0.2201 0.055 Uiso 1 1 calc R U
C22 C 0.5626(3) 1.1872(3) 0.2760(2) 0.0509(11) Uani 1 1 d . .
H22A H 0.4829 1.1966 0.2826 0.061 Uiso 1 1 calc R U
C23 C 0.6101(3) 1.2367(3) 0.3041(2) 0.0531(11) Uani 1 1 d . .
H23A H 0.5634 1.2795 0.3304 0.064 Uiso 1 1 calc R U
C24 C 0.7269(3) 1.2240(2) 0.2937(2) 0.0378(8) Uani 1 1 d . .
H24A H 0.7596 1.2581 0.3131 0.045 Uiso 1 1 calc R U
C25 C 1.0055(2) 1.0217(2) 0.24593(17) 0.0245(7) Uani 1 1 d . .
C26 C 1.0347(3) 0.9546(2) 0.32564(19) 0.0288(7) Uani 1 1 d . .
H26A H 1.0263 0.9767 0.3702 0.035 Uiso 1 1 calc R U
C27 C 1.0755(3) 0.8571(2) 0.3405(2) 0.0411(9) Uani 1 1 d . .
H27A H 1.0941 0.8125 0.3952 0.049 Uiso 1 1 calc R U
C28 C 1.0895(3) 0.8239(3) 0.2763(2) 0.0461(10) Uani 1 1 d . .
H28A H 1.1192 0.7567 0.2863 0.055 Uiso 1 1 calc R U
C29 C 1.0596(3) 0.8895(3) 0.1971(2) 0.0441(9) Uani 1 1 d . .
H29A H 1.0679 0.8671 0.1528 0.053 Uiso 1 1 calc R U
C30 C 1.0182(3) 0.9869(2) 0.18229(19) 0.0321(8) Uani 1 1 d . .
H30A H 0.9980 1.0311 0.1278 0.038 Uiso 1 1 calc R U
C31 C 1.2260(3) 1.1866(2) 0.44509(18) 0.0274(7) Uani 1 1 d . .
C32 C 1.3229(3) 1.2086(3) 0.4499(2) 0.0436(9) Uani 1 1 d . .
H32A H 1.3317 1.2700 0.4153 0.052 Uiso 1 1 calc R U
C33 C 1.4074(3) 1.1422(3) 0.5045(2) 0.0536(11) Uani 1 1 d . .
H33A H 1.4733 1.1584 0.5072 0.064 Uiso 1 1 calc R U
C34 C 1.3959(3) 1.0538(3) 0.5546(2) 0.0494(10) Uani 1 1 d . .
H34A H 1.4537 1.0082 0.5919 0.059 Uiso 1 1 calc R U
C35 C 1.3002(3) 1.0313(2) 0.5505(2) 0.0426(9) Uani 1 1 d . .
H35A H 1.2918 0.9700 0.5854 0.051 Uiso 1 1 calc R U
C36 C 1.2159(3) 1.0966(2) 0.49633(18) 0.0349(8) Uani 1 1 d . .
H36A H 1.1503 1.0797 0.4942 0.042 Uiso 1 1 calc R U
C37 C 1.0108(3) 1.3239(2) 0.44742(18) 0.0299(7) Uani 1 1 d . .
C38 C 0.8963(3) 1.3590(3) 0.4353(2) 0.0470(10) Uani 1 1 d . .
H38A H 0.8663 1.3508 0.3930 0.056 Uiso 1 1 calc R U
C39 C 0.8228(4) 1.4072(3) 0.4850(3) 0.0679(13) Uani 1 1 d . .
H39A H 0.7434 1.4320 0.4763 0.081 Uiso 1 1 calc R U
C40 C 0.8676(4) 1.4180(3) 0.5468(2) 0.0580(12) Uani 1 1 d . .
H40A H 0.8185 1.4511 0.5802 0.070 Uiso 1 1 calc R U
C41 C 0.9799(4) 1.3822(3) 0.5600(2) 0.0506(10) Uani 1 1 d . .
H41A H 1.0094 1.3897 0.6030 0.061 Uiso 1 1 calc R U
C42 C 1.0530(3) 1.3344(2) 0.5111(2) 0.0403(9) Uani 1 1 d . .
H42A H 1.1321 1.3087 0.5212 0.048 Uiso 1 1 calc R U
C43 C 1.1635(3) 1.3713(2) 0.31140(17) 0.0276(7) Uani 1 1 d . .
C44 C 1.1099(3) 1.4660(2) 0.30640(19) 0.0392(9) Uani 1 1 d . .
H44A H 1.0419 1.4810 0.3381 0.047 Uiso 1 1 calc R U
C45 C 1.1565(4) 1.5389(3) 0.2547(2) 0.0510(10) Uani 1 1 d . .
H45A H 1.1207 1.6035 0.2520 0.061 Uiso 1 1 calc R U
C46 C 1.2528(4) 1.5188(3) 0.2079(2) 0.0541(11) Uani 1 1 d . .
H46A H 1.2838 1.5693 0.1731 0.065 Uiso 1 1 calc R U
C47 C 1.3058(3) 1.4254(3) 0.2107(2) 0.0455(10) Uani 1 1 d . .
H47A H 1.3725 1.4116 0.1775 0.055 Uiso 1 1 calc R U
C48 C 1.2612(3) 1.3529(2) 0.26204(19) 0.0328(8) Uani 1 1 d . .
H48A H 1.2977 1.2887 0.2640 0.039 Uiso 1 1 calc R U
C49 C 1.5180(3) 1.1598(3) -0.1268(2) 0.0524(10) Uani 1 1 d . .
H49A H 1.4755 1.2214 -0.1670 0.079 Uiso 1 1 calc R U
H49B H 1.4653 1.1238 -0.0938 0.079 Uiso 1 1 calc R U
H49C H 1.5737 1.1218 -0.1564 0.079 Uiso 1 1 calc R U
C50 C 1.6435(3) 1.2503(3) -0.1208(2) 0.0541(11) Uani 1 1 d . .
H50A H 1.6833 1.2632 -0.0845 0.081 Uiso 1 1 calc R U
H50B H 1.5895 1.3108 -0.1537 0.081 Uiso 1 1 calc R U
H50C H 1.6988 1.2233 -0.1579 0.081 Uiso 1 1 calc R U
C51 C 1.5804(3) 1.1795(2) -0.0692(2) 0.0358(8) Uani 1 1 d . .
C52 C 1.6946(3) 0.9995(3) -0.0299(2) 0.0503(10) Uani 1 1 d . .
H52A H 1.7371 0.9438 0.0153 0.075 Uiso 1 1 calc R U
H52B H 1.7450 1.0140 -0.0790 0.075 Uiso 1 1 calc R U
H52C H 1.6309 0.9846 -0.0429 0.075 Uiso 1 1 calc R U
C53 C 1.7447(3) 1.1007(3) 0.0297(2) 0.0528(10) Uani 1 1 d . .
H53A H 1.7861 1.0394 0.0708 0.079 Uiso 1 1 calc R U
H53B H 1.7120 1.1490 0.0558 0.079 Uiso 1 1 calc R U
H53C H 1.7971 1.1233 -0.0160 0.079 Uiso 1 1 calc R U
C54 C 1.6496(3) 1.0857(2) -0.0038(2) 0.0356(8) Uani 1 1 d . .
C55 C 0.5311(3) 1.4009(3) 1.0336(3) 0.0503(10) Uani 1 1 d . .
H55A H 0.5530 1.3323 1.0571 0.060 Uiso 1 1 calc R U
C56 C 0.4795(3) 1.4477(3) 0.9602(3) 0.0469(10) Uani 1 1 d . .
H56A H 0.4647 1.4119 0.9323 0.056 Uiso 1 1 calc R U
C57 C 0.4480(3) 1.5474(3) 0.9255(2) 0.0497(10) Uani 1 1 d . .
H57A H 0.4121 1.5802 0.8736 0.060 Uiso 1 1 calc R U
C58 C 0.7378(5) 1.4963(4) 0.2032(4) 0.1055(19) Uani 1 1 d . .
H58A H 0.7693 1.4705 0.1591 0.158 Uiso 1 1 calc R U
H58B H 0.6549 1.5222 0.1996 0.158 Uiso 1 1 calc R U
H58C H 0.7575 1.4446 0.2572 0.158 Uiso 1 1 calc R U
C59 C 0.7860(6) 1.5750(5) 0.1935(4) 0.122(2) Uani 1 1 d . .
H59A H 0.8698 1.5478 0.1956 0.146 Uiso 1 1 calc R U
H59B H 0.7680 1.6251 0.1377 0.146 Uiso 1 1 calc R U
C60 C 0.7478(5) 1.6218(4) 0.2538(3) 0.0906(16) Uani 1 1 d . .
H60A H 0.7748 1.5730 0.3085 0.109 Uiso 1 1 calc R U
H60B H 0.6636 1.6406 0.2571 0.109 Uiso 1 1 calc R U
C61 C 0.7818(5) 1.7076(4) 0.2409(3) 0.0874(16) Uani 1 1 d . .
H61A H 0.7599 1.7546 0.1845 0.105 Uiso 1 1 calc R U
H61B H 0.8658 1.6878 0.2419 0.105 Uiso 1 1 calc R U
C62 C 0.7354(5) 1.7589(4) 0.2997(3) 0.0985(18) Uani 1 1 d . .
H62A H 0.6514 1.7747 0.3026 0.118 Uiso 1 1 calc R U
H62B H 0.7634 1.7148 0.3556 0.118 Uiso 1 1 calc R U
C63 C 0.7658(5) 1.8482(4) 0.2777(4) 0.110(2) Uani 1 1 d . .
H63A H 0.7335 1.8774 0.3196 0.165 Uiso 1 1 calc R U
H63B H 0.7356 1.8937 0.2235 0.165 Uiso 1 1 calc R U
H63C H 0.8488 1.8334 0.2751 0.165 Uiso 1 1 calc R U
H1 H 0.929(2) 1.297(2) 0.2889(17) 0.035(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'
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'
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
H1 Ru1 C12 90.3(10) . .
H1 Ru1 N1 85.6(10) . .
C12 Ru1 N1 175.79(12) . .
H1 Ru1 N2 166.2(10) . .
C12 Ru1 N2 103.51(11) . .
N1 Ru1 N2 80.58(9) . .
H1 Ru1 P2 86.3(10) . .
C12 Ru1 P2 90.44(10) . .
N1 Ru1 P2 90.33(7) . .
N2 Ru1 P2 92.88(6) . .
H1 Ru1 P1 87.9(10) . .
C12 Ru1 P1 89.63(10) . .
N1 Ru1 P1 89.18(7) . .
N2 Ru1 P1 92.72(6) . .
P2 Ru1 P1 174.22(3) . .
C13 P1 C25 103.95(13) . .
C13 P1 C19 101.50(13) . .
C25 P1 C19 101.73(13) . .
C13 P1 Ru1 114.25(10) . .
C25 P1 Ru1 116.02(10) . .
C19 P1 Ru1 117.33(10) . .
C43 P2 C37 101.17(14) . .
C43 P2 C31 103.79(14) . .
C37 P2 C31 101.63(14) . .
C43 P2 Ru1 115.46(10) . .
C37 P2 Ru1 117.59(11) . .
C31 P2 Ru1 115.04(10) . .
B1 O2 C51 107.5(2) . .
B1 O3 C54 107.8(2) . .
C1 N1 C11 115.6(2) . .
C1 N1 Ru1 136.3(2) . .
C11 N1 Ru1 108.05(18) . .
C9 N2 C10 114.6(2) . .
C9 N2 Ru1 140.35(19) . .
C10 N2 Ru1 105.03(17) . .
O3 B1 O2 111.9(3) . .
O3 B1 C5 124.6(3) . .
O2 B1 C5 123.5(3) . .
N1 C1 C2 121.6(3) . .
C3 C2 C1 122.2(3) . .
C2 C3 C4 118.6(3) . .
C3 C4 C11 114.0(3) . .
C3 C4 C5 137.7(3) . .
C11 C4 C5 108.4(2) . .
C6 C5 C4 105.3(2) . .
C6 C5 B1 127.9(3) . .
C4 C5 B1 126.6(3) . .
C7 C6 C10 114.2(3) . .
C7 C6 C5 136.7(3) . .
C10 C6 C5 109.2(3) . .
C8 C7 C6 117.6(3) . .
C7 C8 C9 123.2(3) . .
N2 C9 C8 121.8(3) . .
N2 C10 C11 123.0(3) . .
N2 C10 C6 128.6(3) . .
C11 C10 C6 108.4(2) . .
N1 C11 C10 123.3(3) . .
N1 C11 C4 127.9(3) . .
C10 C11 C4 108.8(3) . .
O1 C12 Ru1 175.6(3) . .
C14 C13 C18 118.6(3) . .
C14 C13 P1 120.8(2) . .
C18 C13 P1 120.2(2) . .
C15 C14 C13 120.7(3) . .
C16 C15 C14 119.8(3) . .
C15 C16 C17 120.6(3) . .
C16 C17 C18 119.7(3) . .
C17 C18 C13 120.5(3) . .
C20 C19 C24 118.6(3) . .
C20 C19 P1 119.4(2) . .
C24 C19 P1 122.0(2) . .
C19 C20 C21 121.3(3) . .
C22 C21 C20 119.3(3) . .
C21 C22 C23 120.7(3) . .
C22 C23 C24 119.9(4) . .
C19 C24 C23 120.3(3) . .
C30 C25 C26 118.1(3) . .
C30 C25 P1 124.2(2) . .
C26 C25 P1 117.7(2) . .
C27 C26 C25 121.0(3) . .
C26 C27 C28 120.2(3) . .
C27 C28 C29 119.4(3) . .
C30 C29 C28 120.4(3) . .
C29 C30 C25 121.0(3) . .
C36 C31 C32 118.1(3) . .
C36 C31 P2 118.0(2) . .
C32 C31 P2 123.8(2) . .
C31 C32 C33 120.8(3) . .
C34 C33 C32 120.2(3) . .
C33 C34 C35 119.4(3) . .
C34 C35 C36 120.9(3) . .
C35 C36 C31 120.6(3) . .
C38 C37 C42 119.0(3) . .
C38 C37 P2 120.6(3) . .
C42 C37 P2 120.3(3) . .
C37 C38 C39 120.4(4) . .
C40 C39 C38 119.2(4) . .
C41 C40 C39 120.7(4) . .
C40 C41 C42 120.3(4) . .
C41 C42 C37 120.3(4) . .
C44 C43 C48 118.4(3) . .
C44 C43 P2 122.7(2) . .
C48 C43 P2 118.9(2) . .
C43 C44 C45 119.6(3) . .
C46 C45 C44 120.8(4) . .
C45 C46 C47 120.4(3) . .
C48 C47 C46 119.2(3) . .
C47 C48 C43 121.5(3) . .
O2 C51 C50 108.9(3) . .
O2 C51 C49 105.8(3) . .
C50 C51 C49 109.1(3) . .
O2 C51 C54 103.3(2) . .
C50 C51 C54 116.4(3) . .
C49 C51 C54 112.6(3) . .
O3 C54 C52 108.7(3) . .
O3 C54 C53 106.2(3) . .
C52 C54 C53 110.4(3) . .
O3 C54 C51 102.9(2) . .
C52 C54 C51 115.4(3) . .
C53 C54 C51 112.4(3) . .
C56 C55 C57 120.1(4) . 2_687
C55 C56 C57 120.3(4) . .
C55 C57 C56 119.7(4) 2_687 .
C60 C59 C58 116.8(6) . .
C59 C60 C61 118.7(5) . .
C60 C61 C62 118.1(5) . .
C63 C62 C61 114.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 H1 1.58(3) .
Ru1 C12 1.840(3) .
Ru1 N1 2.171(2) .
Ru1 N2 2.266(2) .
Ru1 P2 2.3449(9) .
Ru1 P1 2.3506(8) .
P1 C13 1.821(3) .
P1 C25 1.833(3) .
P1 C19 1.834(3) .
P2 C43 1.828(3) .
P2 C37 1.828(3) .
P2 C31 1.835(3) .
O1 C12 1.163(3) .
O2 B1 1.392(4) .
O2 C51 1.448(4) .
O3 B1 1.371(4) .
O3 C54 1.463(3) .
N1 C1 1.331(4) .
N1 C11 1.350(4) .
N2 C9 1.333(4) .
N2 C10 1.357(3) .
B1 C5 1.512(4) .
C1 C2 1.400(4) .
C2 C3 1.383(4) .
C3 C4 1.408(4) .
C4 C11 1.425(4) .
C4 C5 1.448(4) .
C5 C6 1.442(4) .
C6 C7 1.414(4) .
C6 C10 1.417(4) .
C7 C8 1.375(4) .
C8 C9 1.396(4) .
C10 C11 1.390(4) .
C13 C14 1.393(4) .
C13 C18 1.395(4) .
C14 C15 1.392(4) .
C15 C16 1.373(5) .
C16 C17 1.381(5) .
C17 C18 1.391(4) .
C19 C20 1.380(4) .
C19 C24 1.382(4) .
C20 C21 1.396(4) .
C21 C22 1.359(5) .
C22 C23 1.378(5) .
C23 C24 1.395(5) .
C25 C30 1.390(4) .
C25 C26 1.398(4) .
C26 C27 1.375(4) .
C27 C28 1.382(5) .
C28 C29 1.387(5) .
C29 C30 1.374(4) .
C31 C36 1.384(4) .
C31 C32 1.386(4) .
C32 C33 1.389(5) .
C33 C34 1.366(5) .
C34 C35 1.371(5) .
C35 C36 1.378(4) .
C37 C38 1.367(5) .
C37 C42 1.392(4) .
C38 C39 1.405(5) .
C39 C40 1.383(6) .
C40 C41 1.345(6) .
C41 C42 1.390(5) .
C43 C44 1.389(4) .
C43 C48 1.394(4) .
C44 C45 1.392(5) .
C45 C46 1.362(5) .
C46 C47 1.380(5) .
C47 C48 1.372(4) .
C49 C51 1.542(5) .
C50 C51 1.498(4) .
C51 C54 1.545(5) .
C52 C54 1.503(4) .
C53 C54 1.523(5) .
C55 C56 1.350(5) .
C55 C57 1.380(5) 2_687
C56 C57 1.381(5) .
C57 C55 1.380(5) 2_687
C58 C59 1.489(7) .
C59 C60 1.450(7) .
C60 C61 1.471(7) .
C61 C62 1.484(6) .
C62 C63 1.467(7) .
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 0.000 0.000 0.000 21 1 ' '
2 0.500 0.500 0.500 357 70 ' '
