#------------------------------------------------------------------------------
#$Date: 2017-02-14 17:15:30 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062328.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_4062328
loop_
_publ_author_name
'Foreman, Mark R. St.-J.'
'Hill, Anthony F.'
'Owen, Gareth R.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Polyazolyl Chelate Chemistry. 12. An Unusual Mode of Coordination for
 the Hydrotris(methimazolyl)borato Ligand
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4446
_journal_page_last               4450
_journal_paper_doi               10.1021/om030550g
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C31 H32 B N6 O P Ru S3'
_chemical_formula_weight         743.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.321(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7449(9)
_cell_length_b                   12.1939(12)
_cell_length_c                   19.2477(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3404.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.451
_refine_ls_R_factor_obs          0.0452
_refine_ls_wR_factor_obs         0.0820
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru 0.72223(2) 0.24914(4) 0.65777(2) 0.02596(9) Uani 1 d . .
H1 H 0.6895(33) 0.2547(55) 0.7270(25) 0.040(13) Uiso 1 d . .
S1 S 0.56181(7) 0.2430(2) 0.59699(6) 0.0376(3) Uani 1 d . .
S2 S 0.73077(11) 0.04699(12) 0.66371(8) 0.0394(4) Uani 1 d . .
S3 S 0.95611(11) 0.28436(14) 0.54525(9) 0.0535(4) Uani 1 d . .
P P 0.71307(10) 0.43597(11) 0.65877(7) 0.0271(3) Uani 1 d . .
C C 0.8386(3) 0.2489(6) 0.7132(2) 0.0359(9) Uani 1 d . .
O O 0.9083(2) 0.2431(5) 0.7502(2) 0.0572(10) Uani 1 d . .
B B 0.7481(4) 0.1821(5) 0.5220(3) 0.0322(12) Uani 1 d . .
H2 H 0.7560(31) 0.2482(56) 0.5753(24) 0.037(13) Uiso 1 d . .
C1 C 0.5696(4) 0.1774(4) 0.5197(3) 0.0354(11) Uani 1 d . .
N2 N 0.6456(3) 0.1511(4) 0.4939(2) 0.0363(9) Uani 1 d . .
C3 C 0.6167(5) 0.0892(5) 0.4321(3) 0.0481(14) Uani 1 d . .
H3A H 0.6550(5) 0.0591(5) 0.4036(3) 0.058 Uiso 1 calc R .
C4 C 0.5249(5) 0.0811(6) 0.4214(3) 0.054(2) Uani 1 d . .
H4A H 0.4879(5) 0.0439(6) 0.3847(3) 0.065 Uiso 1 calc R .
N5 N 0.4953(3) 0.1380(4) 0.4747(2) 0.0413(10) Uani 1 d . .
C6 C 0.4000(4) 0.1580(6) 0.4823(4) 0.057(2) Uani 1 d . .
H6A H 0.3592(4) 0.1238(6) 0.4439(4) 0.085 Uiso 1 d R .
H6B H 0.3885(4) 0.2356(6) 0.4816(4) 0.085 Uiso 1 d R .
H6C H 0.3895(4) 0.1278(6) 0.5262(4) 0.085 Uiso 1 d R .
C7 C 0.7952(4) 0.0155(4) 0.6009(3) 0.0366(11) Uani 1 d . .
N8 N 0.8032(3) 0.0768(4) 0.5430(2) 0.0380(10) Uani 1 d . .
C9 C 0.8593(4) 0.0203(5) 0.5052(3) 0.052(2) Uani 1 d . .
H9A H 0.8767(4) 0.0443(5) 0.4637(3) 0.062 Uiso 1 calc R .
C10 C 0.8848(5) -0.0746(6) 0.5381(4) 0.059(2) Uani 1 d . .
H10A H 0.9216(5) -0.1285(6) 0.5233(4) 0.071 Uiso 1 calc R .
N11 N 0.8460(4) -0.0773(4) 0.5980(3) 0.0493(12) Uani 1 d . .
C12 C 0.8563(6) -0.1643(6) 0.6508(4) 0.071(2) Uani 1 d . .
H12A H 0.9200(6) -0.1849(6) 0.6628(4) 0.106 Uiso 1 d R .
H12B H 0.8204(6) -0.2267(6) 0.6320(4) 0.106 Uiso 1 d R .
H12C H 0.8352(6) -0.1386(6) 0.6923(4) 0.106 Uiso 1 d R .
C13 C 0.8708(4) 0.2955(4) 0.4750(3) 0.0370(11) Uani 1 d . .
N14 N 0.7858(2) 0.2463(5) 0.4647(2) 0.0366(8) Uani 1 d . .
C15 C 0.7362(4) 0.2830(5) 0.4000(3) 0.0465(15) Uani 1 d . .
H15A H 0.6758(4) 0.2638(5) 0.3809(3) 0.056 Uiso 1 calc R .
C16 C 0.7894(4) 0.3496(6) 0.3705(3) 0.0525(15) Uani 1 d . .
H16A H 0.7737(4) 0.3840(6) 0.3269(3) 0.063 Uiso 1 calc R .
N17 N 0.8722(3) 0.3585(4) 0.4165(2) 0.0451(11) Uani 1 d . .
C18 C 0.9504(5) 0.4231(7) 0.4047(4) 0.068(2) Uani 1 d . .
H18A H 0.9353(5) 0.4996(7) 0.4053(4) 0.101 Uiso 1 d R .
H18B H 0.9657(5) 0.4044(7) 0.3598(4) 0.101 Uiso 1 d R .
H18C H 1.0022(5) 0.4081(7) 0.4414(4) 0.101 Uiso 1 d R .
C19 C 0.7899(2) 0.5633(3) 0.5582(2) 0.0496(14) Uani 1 d G .
H19A H 0.8420(2) 0.5721(3) 0.5930(2) 0.060 Uiso 1 calc R .
C20 C 0.7868(2) 0.6098(4) 0.4919(2) 0.062(2) Uani 1 d G .
H20A H 0.8369(3) 0.6497(5) 0.4823(3) 0.074 Uiso 1 calc R .
C21 C 0.7090(3) 0.5965(4) 0.4400(2) 0.058(2) Uani 1 d G .
H21A H 0.7069(4) 0.6276(5) 0.3956(2) 0.070 Uiso 1 calc R .
C22 C 0.6342(2) 0.5368(4) 0.4544(2) 0.057(2) Uani 1 d G .
H22A H 0.5821(3) 0.5279(5) 0.4196(2) 0.068 Uiso 1 calc R .
C23 C 0.6373(2) 0.4903(3) 0.5207(2) 0.0455(13) Uani 1 d G .
H23A H 0.5873(3) 0.4503(5) 0.5303(3) 0.055 Uiso 1 calc R .
C24 C 0.7152(2) 0.5035(3) 0.57261(14) 0.0343(11) Uani 1 d G .
C25 C 0.5896(3) 0.6076(3) 0.6684(2) 0.0482(14) Uani 1 d G .
H25A H 0.6282(3) 0.6491(3) 0.6455(2) 0.058 Uiso 1 calc R .
C26 C 0.5133(3) 0.6560(2) 0.6890(2) 0.065(2) Uani 1 d G .
H26A H 0.5009(4) 0.7299(3) 0.6799(3) 0.078 Uiso 1 calc R .
C27 C 0.4556(2) 0.5939(3) 0.7232(2) 0.058(2) Uani 1 d G .
H27A H 0.4045(3) 0.6263(5) 0.7370(3) 0.069 Uiso 1 calc R .
C28 C 0.4741(2) 0.4834(3) 0.7368(2) 0.055(2) Uani 1 d G .
H28A H 0.4355(3) 0.4419(4) 0.7597(3) 0.066 Uiso 1 calc R .
C29 C 0.5504(2) 0.4350(2) 0.7162(2) 0.0400(12) Uani 1 d G .
H29A H 0.5629(3) 0.3611(2) 0.7252(3) 0.048 Uiso 1 calc R .
C30 C 0.6082(2) 0.4971(3) 0.6819(2) 0.0339(10) Uani 1 d G .
C31 C 0.7852(2) 0.5654(4) 0.7779(2) 0.057(2) Uani 1 d G .
H31A H 0.7243(2) 0.5771(4) 0.7825(2) 0.068 Uiso 1 calc R .
C32 C 0.8564(3) 0.6092(4) 0.8273(2) 0.078(2) Uani 1 d G .
H32A H 0.8431(5) 0.6501(5) 0.8650(3) 0.094 Uiso 1 calc R .
C33 C 0.9475(3) 0.5918(4) 0.8203(2) 0.076(2) Uani 1 d G .
H33A H 0.9951(4) 0.6210(6) 0.8534(3) 0.091 Uiso 1 calc R .
C34 C 0.9674(2) 0.5306(4) 0.7640(2) 0.061(2) Uani 1 d G .
H34A H 1.0284(2) 0.5190(6) 0.7594(3) 0.073 Uiso 1 calc R .
C35 C 0.8963(2) 0.4869(3) 0.7146(2) 0.0421(13) Uani 1 d G .
H35A H 0.9096(3) 0.4460(4) 0.6769(2) 0.051 Uiso 1 calc R .
C36 C 0.8051(2) 0.5043(3) 0.7216(2) 0.0376(11) Uani 1 d G .
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
Ru C 1.851(5) . ?
Ru P 2.2824(15) . ?
Ru S1 2.4448(11) . ?
Ru S2 2.470(2) . ?
S1 C1 1.710(5) . ?
S2 C7 1.710(6) . ?
S3 C13 1.679(6) . ?
P C30 1.842(3) . ?
P C36 1.847(3) . ?
P C24 1.857(3) . ?
C O 1.143(6) . ?
B N8 1.535(7) . ?
B N14 1.536(7) . ?
B N2 1.558(7) . ?
C1 N2 1.343(7) . ?
C1 N5 1.357(6) . ?
N2 C3 1.409(7) . ?
C3 C4 1.336(9) . ?
C4 N5 1.373(8) . ?
N5 C6 1.459(8) . ?
C7 N8 1.364(7) . ?
C7 N11 1.365(7) . ?
N8 C9 1.379(7) . ?
C9 C10 1.340(9) . ?
C10 N11 1.376(8) . ?
N11 C12 1.457(8) . ?
C13 N17 1.365(7) . ?
C13 N14 1.373(7) . ?
N14 C15 1.398(6) . ?
C15 C16 1.326(8) . ?
C16 N17 1.377(8) . ?
N17 C18 1.448(8) . ?
C19 C20 1.39 . ?
C19 C24 1.39 . ?
C20 C21 1.39 . ?
C21 C22 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 C27 1.39 . ?
C27 C28 1.39 . ?
C28 C29 1.39 . ?
C29 C30 1.39 . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.39 . ?
C35 C36 1.39 . ?
