#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:38:52 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/86/7048696.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_7048696
loop_
_publ_author_name
'Hill, Anthony F.'
'Schwich, Torsten'
'Xiong, Yaoyao'
_publ_section_title
;
 5-Mercaptotetrazolyl-derived metallaboratranes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2367
_journal_page_last               2376
_journal_paper_doi               10.1039/c8dt05036h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H51 B1 N8 O1.50 P2 Ru1 S2'
_chemical_formula_sum            'C48 H51 B N8 O1.5 P2 Ru S2'
_chemical_formula_weight         1001.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-07-04
_audit_creation_method           CRYSTALS_ver_14.23
_audit_update_record
;
2018-10-09 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.1094(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6419(2)
_cell_length_b                   10.34800(10)
_cell_length_c                   24.6090(3)
_cell_measurement_reflns_used    75436
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     4870.01(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows, v. 2.02, 
Based on ORTEP-III (v1.03) by C.K. Johnson and M.N. Burnett.
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans with CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            111056
_diffrn_reflns_theta_full        27.466
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9671
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11130
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0072880
_refine_ls_shift/su_mean         0.0003019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +13.28P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1704
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1704
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                8288
_reflns_number_total             11136
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      69.08
_oxford_refine_ls_r_factor_ref   0.0806
_oxford_refine_ls_scale          0.12445(6)
_oxford_reflns_number_all        11130
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'sch_TH_013_TS043_3 At 9:37 on 17/ 6'
_cod_data_source_file            c8dt05036h1.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
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 7048694--7048696.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C48 H51 B1 N8 O1.50 P2 Ru1 S2'
_cod_database_code               7048696
_iucr_refine_instruction_details_constraints
;
#
# Punched on 04/07/12 at 16:12:15
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H(11,X'S,U[ISO]) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 213,X'S) H   (2131,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) 
RIDE C   ( 215,X'S) H   (2151,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) 
RIDE C   ( 222,X'S) H   (2221,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) 
RIDE C   ( 225,X'S) H   (2251,X'S) 
RIDE C   ( 226,X'S) H   (2261,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) 
RIDE C   ( 400,X'S) H   (4001,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) H   (4012,X'S) H   (4013,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 04/07/12 at 16:12:15
#
#LIST     16                                                                    
DIST 1.54 , .01 = C(400) TO C(401) 
DIST 1.43 , .01 = C(400) TO O(400) 
REM 
ANGLES 109.5 , 3.0 = O(400) TO C(400) TO C(401) 
REM 
U(IJ) 0.0 , 0.01 = O(400) TO C(400), C(400) TO C(401) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.471146(16) 0.91350(3) 0.734468(14) 0.0261 1.0000 Uani . .
S1 S 0.52202(6) 1.13415(11) 0.74825(5) 0.0333 1.0000 Uani . .
S2 S 0.40565(6) 0.97829(13) 0.79479(5) 0.0391 1.0000 Uani . .
P1 P 0.55311(5) 0.86758(10) 0.69196(5) 0.0269 1.0000 Uani . .
P2 P 0.35843(5) 0.96646(11) 0.65162(5) 0.0299 1.0000 Uani . .
O1 O 0.4262(2) 0.6430(3) 0.74379(19) 0.0554 1.0000 Uani . .
O400 O 0.5772(3) 0.4876(6) 0.9917(4) 0.0529 0.5000 Uani D U
N12 N 0.63386(19) 1.1913(4) 0.85180(15) 0.0361 1.0000 Uani . .
N13 N 0.6767(2) 1.1236(4) 0.89972(16) 0.0425 1.0000 Uani . .
N14 N 0.65558(19) 1.0062(4) 0.89402(16) 0.0407 1.0000 Uani . .
N15 N 0.59891(17) 0.9941(4) 0.84227(14) 0.0313 1.0000 Uani . .
N22 N 0.4472(2) 0.8874(4) 0.91029(16) 0.0377 1.0000 Uani . .
N23 N 0.5027(2) 0.8180(4) 0.94698(17) 0.0450 1.0000 Uani . .
N24 N 0.5445(2) 0.7984(4) 0.92090(17) 0.0425 1.0000 Uani . .
N25 N 0.51745(18) 0.8525(4) 0.86623(15) 0.0336 1.0000 Uani . .
C1 C 0.4435(2) 0.7461(5) 0.7382(2) 0.0378 1.0000 Uani . .
C11 C 0.5855(2) 1.1089(4) 0.81569(18) 0.0310 1.0000 Uani . .
C16 C 0.6451(3) 1.3331(5) 0.8456(2) 0.0431 1.0000 Uani . .
C17 C 0.5770(3) 1.4036(6) 0.8341(3) 0.0625 1.0000 Uani . .
C18 C 0.6697(3) 1.3498(5) 0.7950(2) 0.0510 1.0000 Uani . .
C19 C 0.7015(4) 1.3806(6) 0.9022(3) 0.0681 1.0000 Uani . .
C21 C 0.4563(2) 0.9081(4) 0.85904(19) 0.0342 1.0000 Uani . .
C26 C 0.3862(3) 0.9185(7) 0.9269(2) 0.0583 1.0000 Uani . .
C27 C 0.3723(4) 1.0627(8) 0.9178(3) 0.0867 1.0000 Uani . .
C28 C 0.3257(4) 0.8352(11) 0.8865(3) 0.1103 1.0000 Uani . .
C29 C 0.4048(4) 0.8836(7) 0.9911(3) 0.0673 1.0000 Uani . .
C111 C 0.5481(2) 0.7094(4) 0.65526(19) 0.0329 1.0000 Uani . .
C112 C 0.5544(3) 0.6982(5) 0.6010(2) 0.0443 1.0000 Uani . .
C113 C 0.5483(3) 0.5781(5) 0.5740(3) 0.0580 1.0000 Uani . .
C114 C 0.5349(3) 0.4681(5) 0.6012(3) 0.0595 1.0000 Uani . .
C115 C 0.5300(3) 0.4781(5) 0.6542(3) 0.0511 1.0000 Uani . .
C116 C 0.5360(2) 0.5978(4) 0.6819(2) 0.0412 1.0000 Uani . .
C121 C 0.5575(2) 0.9786(4) 0.63474(17) 0.0285 1.0000 Uani . .
C122 C 0.6164(2) 0.9865(5) 0.61960(19) 0.0368 1.0000 Uani . .
C123 C 0.6149(3) 1.0637(5) 0.5727(2) 0.0404 1.0000 Uani . .
C124 C 0.5557(3) 1.1327(5) 0.5409(2) 0.0395 1.0000 Uani . .
C125 C 0.4975(3) 1.1280(5) 0.5558(2) 0.0387 1.0000 Uani . .
C126 C 0.4992(2) 1.0504(4) 0.60288(19) 0.0323 1.0000 Uani . .
C131 C 0.6455(2) 0.8680(4) 0.74261(18) 0.0311 1.0000 Uani . .
C132 C 0.6831(2) 0.9836(5) 0.7593(2) 0.0373 1.0000 Uani . .
C133 C 0.7501(2) 0.9851(6) 0.8016(2) 0.0461 1.0000 Uani . .
C134 C 0.7815(3) 0.8704(7) 0.8281(2) 0.0551 1.0000 Uani . .
C135 C 0.7455(3) 0.7562(6) 0.8116(2) 0.0494 1.0000 Uani . .
C136 C 0.6786(2) 0.7538(5) 0.7691(2) 0.0400 1.0000 Uani . .
C211 C 0.3258(2) 0.8658(5) 0.58496(19) 0.0359 1.0000 Uani . .
C212 C 0.3694(2) 0.7812(4) 0.5726(2) 0.0373 1.0000 Uani . .
C213 C 0.3454(3) 0.7020(5) 0.5232(2) 0.0483 1.0000 Uani . .
C214 C 0.2761(3) 0.7082(6) 0.4863(2) 0.0556 1.0000 Uani . .
C215 C 0.2308(3) 0.7909(7) 0.4981(2) 0.0595 1.0000 Uani . .
C216 C 0.2554(3) 0.8709(6) 0.5472(2) 0.0508 1.0000 Uani . .
C221 C 0.2835(2) 0.9459(5) 0.67462(19) 0.0352 1.0000 Uani . .
C222 C 0.2654(3) 0.8213(5) 0.6851(2) 0.0439 1.0000 Uani . .
C223 C 0.2102(3) 0.8016(6) 0.7024(2) 0.0554 1.0000 Uani . .
C224 C 0.1728(3) 0.9048(7) 0.7107(3) 0.0615 1.0000 Uani . .
C225 C 0.1913(3) 1.0279(7) 0.7022(3) 0.0619 1.0000 Uani . .
C226 C 0.2462(3) 1.0501(6) 0.6839(2) 0.0490 1.0000 Uani . .
C231 C 0.3469(2) 1.1340(4) 0.6236(2) 0.0343 1.0000 Uani . .
C232 C 0.3234(3) 1.1647(5) 0.5642(2) 0.0457 1.0000 Uani . .
C233 C 0.3201(3) 1.2936(6) 0.5468(3) 0.0571 1.0000 Uani . .
C234 C 0.3395(3) 1.3904(6) 0.5880(3) 0.0607 1.0000 Uani . .
C235 C 0.3628(3) 1.3617(5) 0.6463(3) 0.0514 1.0000 Uani . .
C236 C 0.3658(2) 1.2321(4) 0.6637(2) 0.0387 1.0000 Uani . .
C400 C 0.5073(5) 0.4649(13) 0.9871(6) 0.1245 0.5000 Uani D U
C401 C 0.4410(5) 0.4767(10) 0.9337(7) 0.0923 0.5000 Uani D U
B1 B 0.5541(2) 0.8679(5) 0.8210(2) 0.0295 1.0000 Uani . .
H11 H 0.591(2) 0.791(4) 0.8305(19) 0.030(11) 1.0000 Uiso . .
H171 H 0.5824 1.4945 0.8302 0.0728 1.0000 Uiso R .
H172 H 0.5410 1.3727 0.7994 0.0728 1.0000 Uiso R .
H173 H 0.5621 1.3907 0.8665 0.0728 1.0000 Uiso R .
H181 H 0.6776 1.4391 0.7892 0.0589 1.0000 Uiso R .
H182 H 0.6355 1.3173 0.7592 0.0589 1.0000 Uiso R .
H183 H 0.7125 1.3039 0.8026 0.0589 1.0000 Uiso R .
H191 H 0.7103 1.4705 0.9000 0.0811 1.0000 Uiso R .
H192 H 0.7445 1.3346 0.9099 0.0811 1.0000 Uiso R .
H193 H 0.6875 1.3668 0.9347 0.0811 1.0000 Uiso R .
H271 H 0.3340 1.0866 0.9283 0.0986 1.0000 Uiso R .
H272 H 0.3621 1.0862 0.8780 0.0986 1.0000 Uiso R .
H273 H 0.4127 1.1121 0.9421 0.0986 1.0000 Uiso R .
H281 H 0.2845 0.8475 0.8941 0.1225 1.0000 Uiso R .
H282 H 0.3387 0.7439 0.8937 0.1225 1.0000 Uiso R .
H283 H 0.3163 0.8512 0.8462 0.1225 1.0000 Uiso R .
H291 H 0.4458 0.9309 1.0159 0.0787 1.0000 Uiso R .
H292 H 0.3677 0.9033 1.0035 0.0787 1.0000 Uiso R .
H293 H 0.4156 0.7934 0.9974 0.0787 1.0000 Uiso R .
H1121 H 0.5625 0.7744 0.5816 0.0507 1.0000 Uiso R .
H1131 H 0.5540 0.5714 0.5368 0.0683 1.0000 Uiso R .
H1141 H 0.5301 0.3858 0.5816 0.0676 1.0000 Uiso R .
H1151 H 0.5217 0.4009 0.6731 0.0602 1.0000 Uiso R .
H1161 H 0.5322 0.6033 0.7198 0.0506 1.0000 Uiso R .
H1221 H 0.6579 0.9378 0.6415 0.0428 1.0000 Uiso R .
H1231 H 0.6555 1.0684 0.5626 0.0470 1.0000 Uiso R .
H1241 H 0.5548 1.1856 0.5086 0.0463 1.0000 Uiso R .
H1251 H 0.4564 1.1775 0.5340 0.0454 1.0000 Uiso R .
H1261 H 0.4590 1.0478 0.6136 0.0381 1.0000 Uiso R .
H1321 H 0.6614 1.0629 0.7408 0.0448 1.0000 Uiso R .
H1331 H 0.7754 1.0653 0.8129 0.0553 1.0000 Uiso R .
H1341 H 0.8275 0.8720 0.8579 0.0636 1.0000 Uiso R .
H1351 H 0.7677 0.6769 0.8299 0.0572 1.0000 Uiso R .
H1361 H 0.6537 0.6727 0.7576 0.0473 1.0000 Uiso R .
H2121 H 0.4174 0.7759 0.5990 0.0447 1.0000 Uiso R .
H2131 H 0.3773 0.6434 0.5152 0.0572 1.0000 Uiso R .
H2141 H 0.2592 0.6534 0.4522 0.0660 1.0000 Uiso R .
H2151 H 0.1826 0.7947 0.4721 0.0681 1.0000 Uiso R .
H2161 H 0.2239 0.9299 0.5555 0.0618 1.0000 Uiso R .
H2221 H 0.2916 0.7485 0.6795 0.0530 1.0000 Uiso R .
H2231 H 0.1980 0.7152 0.7094 0.0640 1.0000 Uiso R .
H2241 H 0.1337 0.8890 0.7222 0.0709 1.0000 Uiso R .
H2251 H 0.1657 1.1011 0.7088 0.0750 1.0000 Uiso R .
H2261 H 0.2589 1.1376 0.6776 0.0578 1.0000 Uiso R .
H2321 H 0.3098 1.0964 0.5351 0.0552 1.0000 Uiso R .
H2331 H 0.3039 1.3151 0.5055 0.0691 1.0000 Uiso R .
H2341 H 0.3371 1.4791 0.5756 0.0690 1.0000 Uiso R .
H2351 H 0.3769 1.4302 0.6756 0.0604 1.0000 Uiso R .
H2361 H 0.3820 1.2109 0.7052 0.0457 1.0000 Uiso R .
H4001 H 0.5054 0.3805 1.0052 0.1228 0.5000 Uiso R .
H4011 H 0.4472 0.4136 0.9083 0.0835 0.5000 Uiso R .
H4012 H 0.4387 0.5602 0.9169 0.0835 0.5000 Uiso R .
H4013 H 0.3990 0.4602 0.9398 0.0835 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.010
0 0 1 0.020
5 -2 -1 0.110
-4 1 1 0.110
1 1 0 0.110
-1 -1 0 0.110
-9 -1 4 0.090
-1 1 1 0.110
2 0 -1 0.090
2 -3 -2 0.100
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 S2 . 88.11(4) yes
S1 . Ru1 P1 . 84.74(4) yes
S2 . Ru1 P1 . 168.68(4) yes
S1 . Ru1 P2 . 97.20(4) yes
S2 . Ru1 P2 . 83.00(4) yes
P1 . Ru1 P2 . 106.58(4) yes
S1 . Ru1 C1 . 169.74(15) yes
S2 . Ru1 C1 . 88.59(14) yes
P1 . Ru1 C1 . 96.94(14) yes
P2 . Ru1 C1 . 92.04(15) yes
S1 . Ru1 B1 . 86.03(13) yes
S2 . Ru1 B1 . 83.07(13) yes
P1 . Ru1 B1 . 87.68(13) yes
P2 . Ru1 B1 . 165.58(12) yes
C1 . Ru1 B1 . 83.93(19) yes
Ru1 . S1 C11 . 97.05(15) yes
Ru1 . S2 C21 . 99.27(15) yes
Ru1 . P1 C111 . 118.54(14) yes
Ru1 . P1 C121 . 117.68(14) yes
C111 . P1 C121 . 100.84(19) yes
Ru1 . P1 C131 . 115.69(14) yes
C111 . P1 C131 . 100.70(19) yes
C121 . P1 C131 . 100.29(19) yes
Ru1 . P2 C211 . 121.04(15) yes
Ru1 . P2 C221 . 110.66(14) yes
C211 . P2 C221 . 98.1(2) yes
Ru1 . P2 C231 . 117.25(14) yes
C211 . P2 C231 . 104.2(2) yes
C221 . P2 C231 . 102.6(2) yes
N13 . N12 C11 . 108.6(4) yes
N13 . N12 C16 . 120.8(4) yes
C11 . N12 C16 . 130.6(4) yes
N12 . N13 N14 . 107.9(3) yes
N13 . N14 N15 . 108.9(4) yes
N14 . N15 C11 . 108.7(4) yes
N14 . N15 B1 . 125.0(3) yes
C11 . N15 B1 . 126.1(3) yes
N23 . N22 C21 . 108.8(4) yes
N23 . N22 C26 . 120.9(4) yes
C21 . N22 C26 . 130.0(4) yes
N22 . N23 N24 . 108.1(4) yes
N23 . N24 N25 . 109.1(4) yes
N24 . N25 C21 . 108.8(4) yes
N24 . N25 B1 . 127.6(4) yes
C21 . N25 B1 . 123.1(4) yes
O1 . C1 Ru1 . 175.8(4) yes
S1 . C11 N12 . 130.3(3) yes
S1 . C11 N15 . 123.8(3) yes
N12 . C11 N15 . 105.8(4) yes
N12 . C16 C17 . 108.8(4) yes
N12 . C16 C18 . 107.8(4) yes
C17 . C16 C18 . 111.3(5) yes
N12 . C16 C19 . 108.5(4) yes
C17 . C16 C19 . 110.7(5) yes
C18 . C16 C19 . 109.7(5) yes
C16 . C17 H171 . 111.0 no
C16 . C17 H172 . 111.2 no
H171 . C17 H172 . 108.9 no
C16 . C17 H173 . 109.9 no
H171 . C17 H173 . 107.7 no
H172 . C17 H173 . 108.1 no
C16 . C18 H181 . 111.0 no
C16 . C18 H182 . 110.9 no
H181 . C18 H182 . 108.0 no
C16 . C18 H183 . 110.6 no
H181 . C18 H183 . 108.1 no
H182 . C18 H183 . 108.2 no
C16 . C19 H191 . 111.1 no
C16 . C19 H192 . 110.6 no
H191 . C19 H192 . 108.4 no
C16 . C19 H193 . 110.4 no
H191 . C19 H193 . 108.4 no
H192 . C19 H193 . 107.9 no
N22 . C21 S2 . 132.9(4) yes
N22 . C21 N25 . 105.2(4) yes
S2 . C21 N25 . 121.8(3) yes
N22 . C26 C27 . 107.6(5) yes
N22 . C26 C28 . 105.4(5) yes
C27 . C26 C28 . 113.2(7) yes
N22 . C26 C29 . 108.8(5) yes
C27 . C26 C29 . 110.2(5) yes
C28 . C26 C29 . 111.4(6) yes
C26 . C27 H271 . 110.2 no
C26 . C27 H272 . 111.0 no
H271 . C27 H272 . 109.2 no
C26 . C27 H273 . 110.8 no
H271 . C27 H273 . 107.9 no
H272 . C27 H273 . 107.7 no
C26 . C28 H281 . 111.6 no
C26 . C28 H282 . 109.0 no
H281 . C28 H282 . 107.5 no
C26 . C28 H283 . 112.0 no
H281 . C28 H283 . 109.6 no
H282 . C28 H283 . 106.8 no
C26 . C29 H291 . 110.7 no
C26 . C29 H292 . 111.3 no
H291 . C29 H292 . 108.0 no
C26 . C29 H293 . 110.5 no
H291 . C29 H293 . 107.2 no
H292 . C29 H293 . 108.9 no
P1 . C111 C112 . 122.1(4) yes
P1 . C111 C116 . 119.3(4) yes
C112 . C111 C116 . 118.6(4) yes
C111 . C112 C113 . 120.5(5) yes
C111 . C112 H1121 . 120.1 no
C113 . C112 H1121 . 119.4 no
C112 . C113 C114 . 119.6(5) yes
C112 . C113 H1131 . 119.7 no
C114 . C113 H1131 . 120.7 no
C113 . C114 C115 . 120.1(5) yes
C113 . C114 H1141 . 118.7 no
C115 . C114 H1141 . 121.3 no
C114 . C115 C116 . 120.9(5) yes
C114 . C115 H1151 . 119.3 no
C116 . C115 H1151 . 119.8 no
C115 . C116 C111 . 120.3(5) yes
C115 . C116 H1161 . 119.9 no
C111 . C116 H1161 . 119.8 no
P1 . C121 C122 . 122.4(3) yes
P1 . C121 C126 . 119.0(3) yes
C122 . C121 C126 . 118.4(4) yes
C121 . C122 C123 . 120.2(4) yes
C121 . C122 H1221 . 119.8 no
C123 . C122 H1221 . 120.0 no
C122 . C123 C124 . 120.3(4) yes
C122 . C123 H1231 . 119.5 no
C124 . C123 H1231 . 120.2 no
C123 . C124 C125 . 120.5(4) yes
C123 . C124 H1241 . 120.1 no
C125 . C124 H1241 . 119.5 no
C124 . C125 C126 . 119.1(4) yes
C124 . C125 H1251 . 120.4 no
C126 . C125 H1251 . 120.5 no
C125 . C126 C121 . 121.6(4) yes
C125 . C126 H1261 . 119.2 no
C121 . C126 H1261 . 119.2 no
P1 . C131 C132 . 121.2(3) yes
P1 . C131 C136 . 120.8(3) yes
C132 . C131 C136 . 117.8(4) yes
C131 . C132 C133 . 121.2(5) yes
C131 . C132 H1321 . 118.7 no
C133 . C132 H1321 . 120.1 no
C132 . C133 C134 . 120.0(5) yes
C132 . C133 H1331 . 120.4 no
C134 . C133 H1331 . 119.6 no
C133 . C134 C135 . 119.4(5) yes
C133 . C134 H1341 . 119.8 no
C135 . C134 H1341 . 120.8 no
C134 . C135 C136 . 120.9(5) yes
C134 . C135 H1351 . 118.9 no
C136 . C135 H1351 . 120.2 no
C131 . C136 C135 . 120.7(5) yes
C131 . C136 H1361 . 119.1 no
C135 . C136 H1361 . 120.2 no
P2 . C211 C212 . 120.6(3) yes
P2 . C211 C216 . 120.6(4) yes
C212 . C211 C216 . 118.8(5) yes
C211 . C212 C213 . 121.5(5) yes
C211 . C212 H2121 . 118.9 no
C213 . C212 H2121 . 119.6 no
C212 . C213 C214 . 119.2(5) yes
C212 . C213 H2131 . 120.0 no
C214 . C213 H2131 . 120.8 no
C213 . C214 C215 . 120.6(5) yes
C213 . C214 H2141 . 119.5 no
C215 . C214 H2141 . 119.9 no
C214 . C215 C216 . 119.9(5) yes
C214 . C215 H2151 . 120.0 no
C216 . C215 H2151 . 120.2 no
C211 . C216 C215 . 120.1(5) yes
C211 . C216 H2161 . 119.8 no
C215 . C216 H2161 . 120.1 no
P2 . C221 C222 . 118.5(4) yes
P2 . C221 C226 . 122.6(4) yes
C222 . C221 C226 . 118.9(4) yes
C221 . C222 C223 . 120.4(5) yes
C221 . C222 H2221 . 119.5 no
C223 . C222 H2221 . 120.1 no
C222 . C223 C224 . 120.6(5) yes
C222 . C223 H2231 . 119.8 no
C224 . C223 H2231 . 119.6 no
C223 . C224 C225 . 119.7(5) yes
C223 . C224 H2241 . 119.4 no
C225 . C224 H2241 . 120.9 no
C224 . C225 C226 . 120.8(6) yes
C224 . C225 H2251 . 120.0 no
C226 . C225 H2251 . 119.2 no
C221 . C226 C225 . 119.7(5) yes
C221 . C226 H2261 . 119.8 no
C225 . C226 H2261 . 120.5 no
P2 . C231 C232 . 123.5(4) yes
P2 . C231 C236 . 117.7(3) yes
C232 . C231 C236 . 118.7(4) yes
C231 . C232 C233 . 119.9(5) yes
C231 . C232 H2321 . 119.9 no
C233 . C232 H2321 . 120.2 no
C232 . C233 C234 . 120.2(5) yes
C232 . C233 H2331 . 120.0 no
C234 . C233 H2331 . 119.8 no
C233 . C234 C235 . 120.5(5) yes
C233 . C234 H2341 . 119.7 no
C235 . C234 H2341 . 119.8 no
C234 . C235 C236 . 119.2(5) yes
C234 . C235 H2351 . 120.6 no
C236 . C235 H2351 . 120.2 no
C235 . C236 C231 . 121.5(5) yes
C235 . C236 H2361 . 119.6 no
C231 . C236 H2361 . 118.9 no
O400 . C400 C400 2_667 110.0(14) yes
O400 . C400 C401 . 128.2(12) yes
C400 2_667 C400 C401 . 95.5(13) yes
O400 . C400 H4001 . 108.8 no
C400 2_667 C400 H4001 . 105.0 no
C401 . C400 H4001 . 106.7 no
C400 . C401 H4011 . 102.5 no
C400 . C401 H4012 . 109.5 no
H4011 . C401 H4012 . 109.6 no
C400 . C401 H4013 . 115.8 no
H4011 . C401 H4013 . 109.8 no
H4012 . C401 H4013 . 109.4 no
N15 . B1 N25 . 103.2(3) yes
N15 . B1 Ru1 . 106.6(3) yes
N25 . B1 Ru1 . 107.3(3) yes
N15 . B1 H11 . 105(2) no
N25 . B1 H11 . 106(2) no
Ru1 . B1 H11 . 127(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 S1 . 2.4826(11) yes
Ru1 S2 . 2.4478(12) yes
Ru1 P1 . 2.3485(11) yes
Ru1 P2 . 2.5098(11) yes
Ru1 C1 . 1.837(5) yes
Ru1 B1 . 2.225(5) yes
S1 C11 . 1.704(4) yes
S2 C21 . 1.696(5) yes
P1 C111 . 1.854(4) yes
P1 C121 . 1.846(4) yes
P1 C131 . 1.844(4) yes
P2 C211 . 1.843(5) yes
P2 C221 . 1.848(5) yes
P2 C231 . 1.848(5) yes
O1 C1 . 1.150(6) yes
O400 C400 . 1.424(9) yes
N12 N13 . 1.371(5) yes
N12 C11 . 1.358(5) yes
N12 C16 . 1.502(6) yes
N13 N14 . 1.281(6) yes
N14 N15 . 1.373(5) yes
N15 C11 . 1.333(6) yes
N15 B1 . 1.572(6) yes
N22 N23 . 1.365(6) yes
N22 C21 . 1.360(6) yes
N22 C26 . 1.499(6) yes
N23 N24 . 1.271(6) yes
N24 N25 . 1.367(5) yes
N25 C21 . 1.338(6) yes
N25 B1 . 1.571(6) yes
C16 C17 . 1.514(8) yes
C16 C18 . 1.522(7) yes
C16 C19 . 1.522(7) yes
C17 H171 . 0.956 no
C17 H172 . 0.951 no
C17 H173 . 0.966 no
C18 H181 . 0.959 no
C18 H182 . 0.958 no
C18 H183 . 0.958 no
C19 H191 . 0.953 no
C19 H192 . 0.960 no
C19 H193 . 0.959 no
C26 C27 . 1.521(10) yes
C26 C28 . 1.534(9) yes
C26 C29 . 1.522(8) yes
C27 H271 . 0.950 no
C27 H272 . 0.953 no
C27 H273 . 0.969 no
C28 H281 . 0.945 no
C28 H282 . 0.979 no
C28 H283 . 0.953 no
C29 H291 . 0.969 no
C29 H292 . 0.948 no
C29 H293 . 0.959 no
C111 C112 . 1.394(7) yes
C111 C116 . 1.395(6) yes
C112 C113 . 1.393(7) yes
C112 H1121 . 0.969 no
C113 C114 . 1.401(9) yes
C113 H1131 . 0.966 no
C114 C115 . 1.351(9) yes
C114 H1141 . 0.966 no
C115 C116 . 1.396(7) yes
C115 H1151 . 0.970 no
C116 H1161 . 0.966 no
C121 C122 . 1.401(6) yes
C121 C126 . 1.380(6) yes
C122 C123 . 1.395(6) yes
C122 H1221 . 0.965 no
C123 C124 . 1.376(7) yes
C123 H1231 . 0.961 no
C124 C125 . 1.380(7) yes
C124 H1241 . 0.962 no
C125 C126 . 1.400(6) yes
C125 H1251 . 0.964 no
C126 H1261 . 0.961 no
C131 C132 . 1.401(6) yes
C131 C136 . 1.397(6) yes
C132 C133 . 1.383(6) yes
C132 H1321 . 0.965 no
C133 C134 . 1.392(8) yes
C133 H1331 . 0.964 no
C134 C135 . 1.374(8) yes
C134 H1341 . 0.958 no
C135 C136 . 1.384(7) yes
C135 H1351 . 0.965 no
C136 H1361 . 0.969 no
C211 C212 . 1.368(7) yes
C211 C216 . 1.400(6) yes
C212 C213 . 1.394(7) yes
C212 H2121 . 0.962 no
C213 C214 . 1.377(8) yes
C213 H2131 . 0.969 no
C214 C215 . 1.376(9) yes
C214 H2141 . 0.964 no
C215 C216 . 1.393(8) yes
C215 H2151 . 0.960 no
C216 H2161 . 0.969 no
C221 C222 . 1.392(7) yes
C221 C226 . 1.393(7) yes
C222 C223 . 1.374(7) yes
C222 H2221 . 0.967 no
C223 C224 . 1.377(9) yes
C223 H2231 . 0.962 no
C224 C225 . 1.369(9) yes
C224 H2241 . 0.966 no
C225 C226 . 1.388(7) yes
C225 H2251 . 0.971 no
C226 H2261 . 0.972 no
C231 C232 . 1.391(7) yes
C231 C236 . 1.367(7) yes
C232 C233 . 1.395(8) yes
C232 H2321 . 0.968 no
C233 C234 . 1.373(9) yes
C233 H2331 . 0.968 no
C234 C235 . 1.363(9) yes
C234 H2341 . 0.963 no
C235 C236 . 1.403(7) yes
C235 H2351 . 0.974 no
C236 H2361 . 0.972 no
C400 C400 2_667 1.08(3) yes
C400 C401 . 1.503(9) yes
C400 H4001 . 0.989 no
C401 H4011 . 0.947 no
C401 H4012 . 0.952 no
C401 H4013 . 0.949 no
B1 H11 . 1.07(4) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C112 H1121 C122 . 132.11(15) 0.969 2.479 3.211(8) yes
C116 H1161 O1 . 129.23(16) 0.966 2.506 3.205(8) yes
C116 H1161 C1 . 122.39(16) 0.966 2.523 3.148(8) yes
C126 H1261 C231 . 156.33(14) 0.961 2.576 3.478(8) yes
C136 H1361 C116 . 136.59(15) 0.969 2.563 3.334(8) yes
C226 H2261 C236 . 132.61(16) 0.972 2.552 3.289(8) yes
C400 H4001 N23 2_667 176.4(4) 0.989 2.405 3.392(8) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-2 1 1 x
0 2 2 x
1 1 1 x
0 2 0 x
-1 1 2 x
-1 2 1 x
