#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313927.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_4313927
loop_
_publ_author_name
'David Conner'
'K. N. Jayaprakash'
'Michael B. Wells'
'Selena Manzer'
'T. Brent Gunnoe'
'Paul D. Boyle'
_publ_contact_author
;
      Dr. Brent Gunnoe
    Department of Chemistry
    North Carolina State University
    742 Dabney Hall
    Raleigh, NC 27695
;
_publ_contact_author_email       Brent_Gunnoe@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_phone       919-813-3704
_publ_section_title
;
 Octahedral Ru(II) Amido Complexes TpRu(L)(L')(NHR) (Tp =
 Hydridotris(pyrazolyl)borate; L = L' = P(OMe)3 or PMe3 or L = CO and L' =
 PPh3; R = H, Ph, ortBu): Synthesis, Characterization, and Reactions with
 Weakly Acidic C-H Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4759
_journal_page_last               4772
_journal_paper_doi               10.1021/ic034410a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C37 H44 B F3 N7 O6 P Ru S '
_chemical_formula_sum            'C37 H44 B F3 N7 O6 P Ru S'
_chemical_formula_weight         914.70
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.419(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8020(17)
_cell_length_b                   30.137(4)
_cell_length_c                   12.5009(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      16.50
_cell_volume                     4035.5(9)
_computing_cell_refinement       'CAD4 Argus'
_computing_data_collection       'CAD4 Argus'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7030
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .55
_exptl_absorpt_correction_T_max  .9990
_exptl_absorpt_correction_T_min  .9426
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1877.03
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .14
_refine_diff_density_max         .49
_refine_diff_density_min         -.51
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         5583
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(σ²(F)+ .0002F²) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          5586
_reflns_number_total             7030
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic034410asi20030423_115606_2.cif
_cod_data_source_block           x01053
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C37 H44 B F3 N7 O6 P Ru S '
_cod_database_code               4313927
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ru1 .86888(2) .096476(8) .67065(2) .01586(13) Uani ? . Ru
P1 .83178(7) .15923(3) .55839(7) .0164(4) Uani ? . P
N1 .8584(2) .05463(9) .5357(2) .0189(13) Uani ? . N
N2 .7869(2) .01695(9) .5343(2) .0221(14) Uani ? . N
N3 .8968(2) .03735(9) .7625(2) .0205(14) Uani ? . N
N4 .8295(3) .00027(9) .7298(2) .0229(15) Uani ? . N
N5 .6765(2) .08245(9) .6815(2) .0218(14) Uani ? . N
N6 .6346(2) .04026(9) .6584(2) .0230(15) Uani ? . N
N7 .8715(3) .13104(11) .8188(3) .0245(16) Uani ? . N
B1 .7260(4) .00369(13) .6333(3) .024(2) Uani ? . B
C1 .9135(3) .05378(11) .4456(3) .0226(17) Uani ? . C
C2 .8778(3) .01602(12) .3853(3) .0282(18) Uani ? . C
C3 .7997(3) -.00640(11) .4440(3) .0272(17) Uani ? . C
C4 .9801(3) .02513(12) .8462(3) .0253(17) Uani ? . C
C5 .9677(3) -.01982(12) .8676(3) .0308(19) Uani ? . C
C6 .8721(3) -.03409(11) .7924(3) .0285(18) Uani ? . C
C7 .5799(3) .10506(11) .7129(3) .0262(18) Uani ? . C
C8 .4765(3) .07748(13) .7102(3) .034(2) Uani ? . C
C9 .5140(3) .03705(12) .6754(3) .032(2) Uani ? . C
C10 1.0400(3) .10119(10) .6733(2) .0199(17) Uani ? . C
O1 1.1467(2) .09987(8) .6785(2) .0326(15) Uani ? . O
C1a .6810(3) .16139(11) .4716(2) .0196(16) Uani ? . C
C2a .6370(3) .20156(12) .4267(3) .0259(18) Uani ? . C
C3a .5315(3) .20280(13) .3501(3) .032(2) Uani ? . C
C4a .4684(3) .16434(14) .3188(3) .034(2) Uani ? . C
C5a .5094(3) .12424(13) .3640(3) .032(2) Uani ? . C
C6a .6155(3) .12235(12) .4399(3) .0259(18) Uani ? . C
C1b .8374(3) .21447(10) .6199(3) .0184(15) Uani ? . C
C2b .9121(3) .24872(11) .5898(3) .0262(18) Uani ? . C
C3b .9049(3) .29121(12) .6329(3) .0300(19) Uani ? . C
C4b .8245(3) .29986(11) .7069(3) .0293(18) Uani ? . C
C5b .7485(3) .26616(12) .7382(3) .0289(18) Uani ? . C
C6b .7553(3) .22392(11) .6949(3) .0254(17) Uani ? . C
C1c .9414(3) .16435(10) .4580(3) .0193(16) Uani ? . C
C2c 1.0678(3) .17018(11) .4933(3) .0239(17) Uani ? . C
C3c 1.1541(3) .17234(13) .4191(3) .031(2) Uani ? . C
C4c 1.1146(3) .16824(14) .3106(3) .037(2) Uani ? . C
C5c .9893(3) .16236(14) .2747(3) .034(2) Uani ? . C
C6c .9032(3) .16047(12) .3476(3) .0248(18) Uani ? . C
O2 .2383(3) .17616(11) .0757(2) .0581(18) Uani ? . O
O3 .0806(3) .11850(10) .0429(2) .0485(17) Uani ? . O
O4 .1408(3) .16008(10) -.1065(2) .0455(16) Uani ? . O
S1 .17572(9) .14464(3) .00233(7) .0320(5) Uani ? . S
C11 .2988(4) .10498(15) -.0113(4) .046(2) Uani ? . C
F1 .3432(3) .08696(11) .0833(3) .0776(19) Uani ? . F
F2 .3951(2) .12319(10) -.0513(2) .0717(20) Uani ? . F
F3 .2590(3) .07150(10) -.0781(3) .077(2) Uani ? . F
O1s .1729(3) .30372(11) .9262(2) .0533(18) Uani ? . O
C1s .0579(5) .28240(18) .9448(4) .060(3) Uani ? . C
C2s .0664(5) .27458(19) 1.0640(4) .062(3) Uani ? . C
C3s .2032(4) .28172(16) 1.1077(3) .052(3) Uani ? . C
C4s .2651(4) .28517(16) 1.0061(4) .052(3) Uani ? . C
O2s .2728(3) .42839(11) .9843(3) .0592(20) Uani ? . O
C5s .1850(5) .46324(17) .9759(4) .061(3) Uani ? . C
C6s .1454(6) .4679(2) 1.0859(6) .094(5) Uani ? . C
C7s .1782(6) .4261(2) 1.1424(4) .082(4) Uani ? . C
C8s .2517(7) .40190(20) 1.0728(5) .091(4) Uani ? . C
H1b .822(3) .4745(11) .384(2) .020(8) Uiso ? . H
H1 .970 .076 .426 .0327 Uiso ? . H
H2 .902 .008 .317 .0380 Uiso ? . H
H3 .760 -.034 .425 .0364 Uiso ? . H
H4 1.039 .045 .886 .0352 Uiso ? . H
H5 1.016 -.037 .923 .0409 Uiso ? . H
H6 .840 -.064 .785 .0393 Uiso ? . H
H7 .583 .136 .734 .0366 Uiso ? . H
H7a .561(4) .6443(14) .149(3) .046(13) Uiso ? . H
H7b .674(4) .6501(14) .182(3) .035(13) Uiso ? . H
H7c .651(4) .6139(15) .126(4) .056(14) Uiso ? . H
H8 .396 .085 .729 .0444 Uiso ? . H
H9 .463 .011 .664 .0419 Uiso ? . H
H2a .680 .229 .450 .0362 Uiso ? . H
H3a .504 .231 .319 .0422 Uiso ? . H
H4a .395 .166 .266 .0438 Uiso ? . H
H5a .465 .097 .343 .0417 Uiso ? . H
H6a .644 .094 .471 .0360 Uiso ? . H
H2b .969 .243 .538 .0365 Uiso ? . H
H3b .957 .315 .611 .0397 Uiso ? . H
H4b .821 .329 .737 .0385 Uiso ? . H
H5b .692 .272 .790 .0389 Uiso ? . H
H6b .702 .201 .716 .0357 Uiso ? . H
H2c 1.095 .173 .569 .0339 Uiso ? . H
H3c 1.241 .176 .444 .0413 Uiso ? . H
H4c 1.174 .170 .259 .0476 Uiso ? . H
H5c .962 .159 .199 .0446 Uiso ? . H
H6c .816 .156 .322 .0347 Uiso ? . H
H1sa -.012 .301 .920 .0697 Uiso ? . H
H1sb .049 .255 .907 .0697 Uiso ? . H
H2sa .014 .295 1.096 .0721 Uiso ? . H
H2sb .041 .245 1.079 .0721 Uiso ? . H
H3sa .236 .257 1.152 .0618 Uiso ? . H
H3sb .214 .309 1.148 .0618 Uiso ? . H
H4sa .289 .256 .984 .0612 Uiso ? . H
H4sb .338 .304 1.017 .0612 Uiso ? . H
H5sa .222 .490 .954 .0707 Uiso ? . H
H5sb .114 .456 .924 .0707 Uiso ? . H
H6sa .057 .473 1.081 .1094 Uiso ? . H
H6sb .189 .492 1.123 .1094 Uiso ? . H
H7sa .104 .410 1.153 .0928 Uiso ? . H
H7sb .227 .432 1.211 .0928 Uiso ? . H
H8sa .207 .375 1.047 .1044 Uiso ? . H
H8sb .331 .394 1.113 .1044 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .003 .002 'International Tables Vol. IV Table 2.2B'
H ? .000 .000 'International Tables Vol. IV Table 2.2B'
B ? .001 .001 'International Tables Vol. IV Table 2.2B'
F ? .017 .010 'International Tables Vol. IV Table 2.2B'
N ? .006 .003 'International Tables Vol. IV Table 2.2B'
O ? .011 .006 'International Tables Vol. IV Table 2.2B'
P ? .102 .094 'International Tables Vol. IV Table 2.2B'
Ru ? -1.259 .836 'International Tables Vol. IV Table 2.2B'
S ? .125 .123 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 6 2
1 -5 -2
1 -11 1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 N1 90.94(7) ? ? ? ?
P1 Ru1 N3 176.06(8) ? ? ? ?
P1 Ru1 N5 95.97(7) ? ? ? ?
P1 Ru1 N7 96.19(10) ? ? ? ?
P1 Ru1 C10 92.39(10) ? ? ? ?
N1 Ru1 N3 85.37(10) ? ? ? ?
N1 Ru1 N5 88.85(10) ? ? ? ?
N1 Ru1 N7 172.03(12) ? ? ? ?
N1 Ru1 C10 90.63(12) ? ? ? ?
N3 Ru1 N5 82.62(10) ? ? ? ?
N3 Ru1 N7 87.42(12) ? ? ? ?
N3 Ru1 C10 89.01(12) ? ? ? ?
N5 Ru1 N7 86.88(12) ? ? ? ?
N5 Ru1 C10 171.62(12) ? ? ? ?
N7 Ru1 C10 92.63(14) ? ? ? ?
Ru1 P1 C1a 116.70(11) ? ? ? ?
Ru1 P1 C1b 119.05(11) ? ? ? ?
Ru1 P1 C1c 113.47(11) ? ? ? ?
C1a P1 C1b 101.21(15) ? ? ? ?
C1a P1 C1c 101.17(14) ? ? ? ?
C1b P1 C1c 102.72(14) ? ? ? ?
Ru1 N1 N2 118.71(19) ? ? ? ?
Ru1 N1 C1 134.7(2) ? ? ? ?
N2 N1 C1 106.4(3) ? ? ? ?
N1 N2 B1 120.4(3) ? ? ? ?
N1 N2 C3 108.9(3) ? ? ? ?
B1 N2 C3 129.9(3) ? ? ? ?
Ru1 N3 N4 119.48(20) ? ? ? ?
Ru1 N3 C4 133.5(2) ? ? ? ?
N4 N3 C4 106.6(3) ? ? ? ?
N3 N4 B1 119.0(3) ? ? ? ?
N3 N4 C6 109.1(3) ? ? ? ?
B1 N4 C6 131.9(3) ? ? ? ?
Ru1 N5 N6 117.85(19) ? ? ? ?
Ru1 N5 C7 135.5(2) ? ? ? ?
N6 N5 C7 106.5(3) ? ? ? ?
N5 N6 B1 120.4(3) ? ? ? ?
N5 N6 C9 109.5(3) ? ? ? ?
B1 N6 C9 129.7(3) ? ? ? ?
Ru1 N7 H7aa 122(3) ? ? ? ?
Ru1 N7 H7ba 114(3) ? ? ? ?
Ru1 N7 H7ca 113(3) ? ? ? ?
H7aa N7 H7ba 99(4) ? ? ? ?
H7aa N7 H7ca 101(4) ? ? ? ?
H7ba N7 H7ca 101(4) ? ? ? ?
N2 B1 N4 107.9(3) ? ? ? ?
N2 B1 N6 109.4(3) ? ? ? ?
N2 B1 H1ba 107.9(17) ? ? ? ?
N4 B1 N6 108.0(3) ? ? ? ?
N4 B1 H1ba 113.8(17) ? ? ? ?
N6 B1 H1ba 109.8(17) ? ? ? ?
N1 C1 C2 110.4(3) ? ? ? ?
N1 C1 H1 124.8(3) ? ? ? ?
C2 C1 H1 124.8(3) ? ? ? ?
C1 C2 C3 105.1(3) ? ? ? ?
C1 C2 H2 127.4(4) ? ? ? ?
C3 C2 H2 127.5(4) ? ? ? ?
N2 C3 C2 109.1(3) ? ? ? ?
N2 C3 H3 125.1(4) ? ? ? ?
C2 C3 H3 125.8(3) ? ? ? ?
N3 C4 C5 110.3(3) ? ? ? ?
N3 C4 H4 124.6(3) ? ? ? ?
C5 C4 H4 125.1(3) ? ? ? ?
C4 C5 C6 104.8(3) ? ? ? ?
C4 C5 H5 127.6(4) ? ? ? ?
C6 C5 H5 127.6(4) ? ? ? ?
N4 C6 C5 109.2(3) ? ? ? ?
N4 C6 H6 125.2(4) ? ? ? ?
C5 C6 H6 125.6(3) ? ? ? ?
N5 C7 C8 110.0(3) ? ? ? ?
N5 C7 H7 124.7(3) ? ? ? ?
C8 C7 H7 125.4(3) ? ? ? ?
C7 C8 C9 105.6(3) ? ? ? ?
C7 C8 H8 126.8(4) ? ? ? ?
C9 C8 H8 127.6(4) ? ? ? ?
N6 C9 C8 108.5(3) ? ? ? ?
N6 C9 H9 125.7(4) ? ? ? ?
C8 C9 H9 125.9(3) ? ? ? ?
Ru1 C10 O1 173.3(3) ? ? ? ?
P1 C1a C2a 120.0(2) ? ? ? ?
P1 C1a C6a 120.8(3) ? ? ? ?
C2a C1a C6a 118.8(3) ? ? ? ?
C1a C2a C3a 120.5(3) ? ? ? ?
C1a C2a H2a 119.4(3) ? ? ? ?
C3a C2a H2a 120.1(3) ? ? ? ?
C2a C3a C4a 120.3(3) ? ? ? ?
C2a C3a H3a 119.3(4) ? ? ? ?
C4a C3a H3a 120.3(4) ? ? ? ?
C3a C4a C5a 120.0(3) ? ? ? ?
C3a C4a H4a 119.7(4) ? ? ? ?
C5a C4a H4a 120.4(4) ? ? ? ?
C4a C5a C6a 120.4(3) ? ? ? ?
C4a C5a H5a 120.0(4) ? ? ? ?
C6a C5a H5a 119.5(4) ? ? ? ?
C1a C6a C5a 119.9(3) ? ? ? ?
C1a C6a H6a 119.6(3) ? ? ? ?
C5a C6a H6a 120.5(3) ? ? ? ?
P1 C1b C2b 123.4(2) ? ? ? ?
P1 C1b C6b 118.4(2) ? ? ? ?
C2b C1b C6b 118.0(3) ? ? ? ?
C1b C2b C3b 120.9(3) ? ? ? ?
C1b C2b H2b 119.1(3) ? ? ? ?
C3b C2b H2b 120.0(3) ? ? ? ?
C2b C3b C4b 120.4(3) ? ? ? ?
C2b C3b H3b 119.7(4) ? ? ? ?
C4b C3b H3b 119.9(4) ? ? ? ?
C3b C4b C5b 119.8(3) ? ? ? ?
C3b C4b H4b 120.2(4) ? ? ? ?
C5b C4b H4b 120.0(4) ? ? ? ?
C4b C5b C6b 119.8(3) ? ? ? ?
C4b C5b H5b 120.2(3) ? ? ? ?
C6b C5b H5b 120.1(4) ? ? ? ?
C1b C6b C5b 121.1(3) ? ? ? ?
C1b C6b H6b 119.1(3) ? ? ? ?
C5b C6b H6b 119.7(3) ? ? ? ?
P1 C1c C2c 119.1(2) ? ? ? ?
P1 C1c C6c 122.3(2) ? ? ? ?
C2c C1c C6c 118.5(3) ? ? ? ?
C1c C2c C3c 120.5(3) ? ? ? ?
C1c C2c H2c 118.9(3) ? ? ? ?
C3c C2c H2c 120.6(3) ? ? ? ?
C2c C3c C4c 120.1(3) ? ? ? ?
C2c C3c H3c 120.0(4) ? ? ? ?
C4c C3c H3c 119.9(3) ? ? ? ?
C3c C4c C5c 119.9(3) ? ? ? ?
C3c C4c H4c 120.4(4) ? ? ? ?
C5c C4c H4c 119.7(4) ? ? ? ?
C4c C5c C6c 120.3(3) ? ? ? ?
C4c C5c H5c 119.6(3) ? ? ? ?
C6c C5c H5c 120.1(4) ? ? ? ?
C1c C6c C5c 120.7(3) ? ? ? ?
C1c C6c H6c 119.3(3) ? ? ? ?
C5c C6c H6c 120.0(3) ? ? ? ?
O2 S1 O3 115.98(19) ? ? ? ?
O2 S1 O4 115.85(19) ? ? ? ?
O2 S1 C11 101.9(2) ? ? ? ?
O3 S1 O4 113.44(17) ? ? ? ?
O3 S1 C11 103.76(19) ? ? ? ?
O4 S1 C11 103.33(19) ? ? ? ?
S1 C11 F1 111.7(3) ? ? ? ?
S1 C11 F2 112.5(3) ? ? ? ?
S1 C11 F3 112.0(3) ? ? ? ?
F1 C11 F2 107.0(4) ? ? ? ?
F1 C11 F3 107.2(4) ? ? ? ?
F2 C11 F3 106.2(4) ? ? ? ?
C11 F1 F2 36.5(2) ? ? ? ?
C11 F1 F3 36.6(2) ? ? ? ?
F2 F1 F3 59.73(14) ? ? ? ?
C11 F2 F1 36.6(2) ? ? ? ?
C11 F2 F3 37.1(2) ? ? ? ?
F1 F2 F3 60.46(15) ? ? ? ?
C11 F3 F1 36.2(2) ? ? ? ?
C11 F3 F2 36.7(2) ? ? ? ?
F1 F3 F2 59.81(14) ? ? ? ?
C1s O1s C4s 104.4(3) ? ? ? ?
O1s C1s C2s 106.7(4) ? ? ? ?
O1s C1s H1sa 110.1(5) ? ? ? ?
O1s C1s H1sb 109.8(4) ? ? ? ?
C2s C1s H1sa 110.6(4) ? ? ? ?
C2s C1s H1sb 110.1(5) ? ? ? ?
H1sa C1s H1sb 109.5(5) ? ? ? ?
C1s C2s C3s 105.4(4) ? ? ? ?
C1s C2s H2sa 110.3(5) ? ? ? ?
C1s C2s H2sb 110.9(5) ? ? ? ?
C3s C2s H2sa 110.5(5) ? ? ? ?
C3s C2s H2sb 110.2(5) ? ? ? ?
H2sa C2s H2sb 109.5(5) ? ? ? ?
C2s C3s C4s 102.9(4) ? ? ? ?
C2s C3s H3sa 111.3(4) ? ? ? ?
C2s C3s H3sb 110.9(4) ? ? ? ?
C4s C3s H3sa 111.8(4) ? ? ? ?
C4s C3s H3sb 110.3(4) ? ? ? ?
H3sa C3s H3sb 109.6(4) ? ? ? ?
O1s C4s C3s 105.7(4) ? ? ? ?
O1s C4s H4sa 109.9(4) ? ? ? ?
O1s C4s H4sb 110.8(4) ? ? ? ?
C3s C4s H4sa 109.9(4) ? ? ? ?
C3s C4s H4sb 111.0(4) ? ? ? ?
H4sa C4s H4sb 109.5(5) ? ? ? ?
C5s O2s C8s 107.9(4) ? ? ? ?
O2s C5s C6s 105.7(4) ? ? ? ?
O2s C5s H5sa 110.6(5) ? ? ? ?
O2s C5s H5sb 109.9(4) ? ? ? ?
C6s C5s H5sa 111.0(5) ? ? ? ?
C6s C5s H5sb 110.1(5) ? ? ? ?
H5sa C5s H5sb 109.5(5) ? ? ? ?
C5s C6s C7s 106.4(5) ? ? ? ?
C5s C6s H6sa 110.8(7) ? ? ? ?
C5s C6s H6sb 109.8(5) ? ? ? ?
C7s C6s H6sa 109.7(6) ? ? ? ?
C7s C6s H6sb 110.7(7) ? ? ? ?
H6sa C6s H6sb 109.5(6) ? ? ? ?
C6s C7s C8s 105.1(5) ? ? ? ?
C6s C7s H7sa 110.9(6) ? ? ? ?
C6s C7s H7sb 110.0(6) ? ? ? ?
C8s C7s H7sa 110.9(6) ? ? ? ?
C8s C7s H7sb 110.4(6) ? ? ? ?
H7sa C7s H7sb 109.5(5) ? ? ? ?
O2s C8s C7s 110.1(5) ? ? ? ?
O2s C8s H8sa 109.5(6) ? ? ? ?
O2s C8s H8sb 109.2(5) ? ? ? ?
C7s C8s H8sa 109.0(6) ? ? ? ?
C7s C8s H8sb 109.5(6) ? ? ? ?
H8sa C8s H8sb 109.4(6) ? ? ? ?
N7b H7a H7b 36(3) ? ? ? ?
N7b H7a H7c 40(3) ? ? ? ?
H7b H7a H7c 58(3) ? ? ? ?
N7b H7b H7a 44(3) ? ? ? ?
N7b H7b H7c 43(3) ? ? ? ?
H7a H7b H7c 66(3) ? ? ? ?
N7b H7c H7a 38(3) ? ? ? ?
N7b H7c H7b 34(2) ? ? ? ?
H7a H7c H7b 55(3) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3581(9) ? ? ?
Ru1 N1 2.097(3) ? ? ?
Ru1 N3 2.120(3) ? ? ?
Ru1 N5 2.142(3) ? ? ?
Ru1 N7 2.122(3) ? ? ?
Ru1 C10 1.850(3) ? ? ?
P1 C1a 1.838(3) ? ? ?
P1 C1b 1.831(3) ? ? ?
P1 C1c 1.839(3) ? ? ?
N1 N2 1.372(4) ? ? ?
N1 C1 1.341(4) ? ? ?
N2 B1 1.528(5) ? ? ?
N2 C3 1.352(4) ? ? ?
N3 N4 1.367(4) ? ? ?
N3 C4 1.340(4) ? ? ?
N4 B1 1.538(5) ? ? ?
N4 C6 1.343(4) ? ? ?
N5 N6 1.368(4) ? ? ?
N5 C7 1.346(4) ? ? ?
N6 B1 1.539(5) ? ? ?
N6 C9 1.350(4) ? ? ?
N7 H7aa .88(5) ? ? ?
N7 H7ba .75(4) ? ? ?
N7 H7ca .92(5) ? ? ?
B1 H1ba 1.03(3) ? ? ?
C1 C2 1.392(5) ? ? ?
C1 H1 .963(3) ? ? ?
C2 C3 1.367(5) ? ? ?
C2 H2 .962(3) ? ? ?
C3 H3 .963(3) ? ? ?
C4 C5 1.391(5) ? ? ?
C4 H4 .962(3) ? ? ?
C5 C6 1.373(5) ? ? ?
C5 H5 .962(3) ? ? ?
C6 H6 .963(4) ? ? ?
C7 C8 1.390(5) ? ? ?
C7 H7 .963(3) ? ? ?
C8 C9 1.373(5) ? ? ?
C8 H8 .963(3) ? ? ?
C9 H9 .963(4) ? ? ?
C10 O1 1.147(4) ? ? ?
C1a C2a 1.392(5) ? ? ?
C1a C6a 1.403(5) ? ? ?
C2a C3a 1.391(5) ? ? ?
C2a H2a .963(3) ? ? ?
C3a C4a 1.375(6) ? ? ?
C3a H3a .963(4) ? ? ?
C4a C5a 1.383(6) ? ? ?
C4a H4a .962(3) ? ? ?
C5a C6a 1.392(5) ? ? ?
C5a H5a .963(4) ? ? ?
C6a H6a .963(3) ? ? ?
C1b C2b 1.391(5) ? ? ?
C1b C6b 1.401(5) ? ? ?
C2b C3b 1.395(5) ? ? ?
C2b H2b .962(3) ? ? ?
C3b C4b 1.374(5) ? ? ?
C3b H3b .963(4) ? ? ?
C4b C5b 1.393(5) ? ? ?
C4b H4b .963(3) ? ? ?
C5b C6b 1.389(5) ? ? ?
C5b H5b .962(3) ? ? ?
C6b H6b .963(3) ? ? ?
C1c C2c 1.391(5) ? ? ?
C1c C6c 1.394(5) ? ? ?
C2c C3c 1.399(5) ? ? ?
C2c H2c .961(3) ? ? ?
C3c C4c 1.373(5) ? ? ?
C3c H3c .963(3) ? ? ?
C4c C5c 1.381(5) ? ? ?
C4c H4c .962(4) ? ? ?
C5c C6c 1.386(5) ? ? ?
C5c H5c .961(4) ? ? ?
C6c H6c .963(3) ? ? ?
O2 S1 1.428(3) ? ? ?
O3 S1 1.438(3) ? ? ?
O4 S1 1.441(3) ? ? ?
S1 C11 1.812(5) ? ? ?
C11 F1 1.333(5) ? ? ?
C11 F2 1.330(5) ? ? ?
C11 F3 1.344(5) ? ? ?
F1 F2 2.140(4) ? ? ?
F1 F3 2.154(5) ? ? ?
F2 F3 2.139(4) ? ? ?
O1s C1s 1.444(6) ? ? ?
O1s C4s 1.431(5) ? ? ?
C1s C2s 1.500(7) ? ? ?
C1s H1sa .963(5) ? ? ?
C1s H1sb .962(5) ? ? ?
C2s C3s 1.523(7) ? ? ?
C2s H2sa .963(5) ? ? ?
C2s H2sb .963(6) ? ? ?
C3s C4s 1.512(6) ? ? ?
C3s H3sa .962(5) ? ? ?
C3s H3sb .962(5) ? ? ?
C4s H4sa .963(5) ? ? ?
C4s H4sb .963(5) ? ? ?
O2s C5s 1.409(6) ? ? ?
O2s C8s 1.406(6) ? ? ?
C5s C6s 1.499(8) ? ? ?
C5s H5sa .963(5) ? ? ?
C5s H5sb .962(5) ? ? ?
C6s C7s 1.464(10) ? ? ?
C6s H6sa .963(7) ? ? ?
C6s H6sb .962(7) ? ? ?
C7s C8s 1.449(9) ? ? ?
C7s H7sa .963(6) ? ? ?
C7s H7sb .961(6) ? ? ?
C8s H8sa .963(7) ? ? ?
C8s H8sb .962(7) ? ? ?
H1b B1b 1.03(3) ? ? ?
H7a N7b .88(5) ? ? ?
H7a H7b 1.25(6) ? ? ?
H7a H7c 1.40(7) ? ? ?
H7b N7b .75(4) ? ? ?
H7b H7c 1.30(6) ? ? ?
H7c N7b .92(5) ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
