#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004835.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_7004835
loop_
_publ_author_name
'Bailey, Philip J.'
'McCormack, Chiara'
'Parsons, Simon'
'Rudolphi, Felix'
'Perucha, Alejandro Sanchez'
'Wood, Peter'
_publ_section_title
;
 Tripodal borate ligands from tris(dimethylamino)borane: the first
 synthesis of a chiral tris(methimazolyl)borate ligand, and the crystal
 structure of a single diastereomer pseudo-C3-symmetric Ru(II) complex.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              476
_journal_page_last               480
_journal_paper_doi               10.1039/b611331a
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C47 H53 B N8 Ru S3, 2(F6 P)'
_chemical_formula_sum            'C47 H53 B F12 N8 P2 Ru S3'
_chemical_formula_weight         1227.97
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2640(4)
_cell_length_b                   13.9590(5)
_cell_length_c                   30.0700(10)
_cell_measurement_reflns_used    8390
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.31
_cell_volume                     5147.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON, ENCIFER'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       'ω & φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            59111
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         12774
_refine_ls_number_restraints     834
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0112P)²+16.6544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                12536
_reflns_number_total             12774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611331a.txt
_cod_data_source_block           pb0510
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               7004835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23697(3) 0.63755(3) 0.923856(13) 0.01662(8) Uani 1 1 d U . .
B1 B 0.4715(4) 0.6194(4) 0.82692(18) 0.0167(10) Uani 1 1 d U . .
C11 C 0.2283(5) 0.8294(4) 0.9965(2) 0.0351(13) Uani 1 1 d U . .
H11A H 0.1940 0.8450 1.0250 0.053 Uiso 1 1 calc R . .
H11B H 0.2139 0.8810 0.9752 0.053 Uiso 1 1 calc R . .
H11C H 0.3071 0.8225 1.0007 0.053 Uiso 1 1 calc R . .
C21 C 0.1819(5) 0.7370(4) 0.9790(2) 0.0273(11) Uani 1 1 d U . .
C31 C 0.2184(4) 0.6488(4) 0.99674(17) 0.0241(10) Uani 1 1 d U . .
H31 H 0.2733 0.6483 1.0190 0.029 Uiso 1 1 calc R . .
C41 C 0.1744(4) 0.5624(4) 0.98172(18) 0.0232(10) Uani 1 1 d U . .
H41 H 0.2009 0.5041 0.9938 0.028 Uiso 1 1 calc R . .
C51 C 0.0911(4) 0.5589(4) 0.94890(17) 0.0222(10) Uani 1 1 d U . .
C61 C 0.0598(4) 0.6481(4) 0.93008(18) 0.0241(10) Uani 1 1 d U . .
H61 H 0.0073 0.6486 0.9068 0.029 Uiso 1 1 calc R . .
C71 C 0.1037(4) 0.7355(4) 0.94466(18) 0.0234(10) Uani 1 1 d U . .
H71 H 0.0806 0.7938 0.9313 0.028 Uiso 1 1 calc R . .
C81 C 0.0353(4) 0.4679(4) 0.93394(19) 0.0271(12) Uani 1 1 d U . .
H81 H 0.0409 0.4642 0.9008 0.033 Uiso 1 1 calc R . .
C811 C -0.0858(5) 0.4728(5) 0.9462(3) 0.0485(19) Uani 1 1 d U . .
H81A H -0.0936 0.4715 0.9786 0.073 Uiso 1 1 calc R . .
H81B H -0.1241 0.4178 0.9333 0.073 Uiso 1 1 calc R . .
H81C H -0.1173 0.5323 0.9346 0.073 Uiso 1 1 calc R . .
C812 C 0.0840(5) 0.3771(4) 0.9531(2) 0.0349(14) Uani 1 1 d U . .
H81D H 0.1590 0.3698 0.9424 0.052 Uiso 1 1 calc R . .
H81E H 0.0405 0.3219 0.9436 0.052 Uiso 1 1 calc R . .
H81F H 0.0838 0.3809 0.9856 0.052 Uiso 1 1 calc R . .
S12 S 0.42030(10) 0.70639(9) 0.93054(4) 0.0181(2) Uani 1 1 d U . .
C22 C 0.4454(4) 0.7649(4) 0.88098(16) 0.0166(9) Uani 1 1 d U . .
N32 N 0.4580(3) 0.7263(3) 0.83937(13) 0.0164(8) Uani 1 1 d U . .
C42 C 0.4543(4) 0.8015(4) 0.80907(16) 0.0206(10) Uani 1 1 d U . .
H42 H 0.4563 0.7953 0.7776 0.025 Uiso 1 1 calc R . .
C52 C 0.4474(4) 0.8838(4) 0.83138(17) 0.0221(10) Uani 1 1 d U . .
H52 H 0.4462 0.9463 0.8189 0.027 Uiso 1 1 calc R . .
N62 N 0.4424(3) 0.8613(3) 0.87592(14) 0.0211(8) Uani 1 1 d U . .
C72 C 0.4365(4) 0.9316(4) 0.91140(18) 0.0247(11) Uani 1 1 d U . .
H72 H 0.4283 0.8955 0.9399 0.030 Uiso 1 1 calc R . .
C721 C 0.5438(4) 0.9863(4) 0.91397(19) 0.0299(12) Uani 1 1 d U . .
H72A H 0.6045 0.9407 0.9152 0.045 Uiso 1 1 calc R . .
H72B H 0.5443 1.0263 0.9408 0.045 Uiso 1 1 calc R . .
H72C H 0.5515 1.0270 0.8876 0.045 Uiso 1 1 calc R . .
C82 C 0.3352(5) 0.9938(4) 0.90611(18) 0.0244(11) Uani 1 1 d U . .
C92 C 0.2399(5) 0.9547(4) 0.88805(18) 0.0278(11) Uani 1 1 d U . .
H92 H 0.2405 0.8911 0.8768 0.033 Uiso 1 1 calc R . .
C102 C 0.1454(5) 1.0077(4) 0.8865(2) 0.0324(13) Uani 1 1 d U . .
H102 H 0.0815 0.9801 0.8740 0.039 Uiso 1 1 calc R . .
C112 C 0.1417(5) 1.1002(5) 0.9028(2) 0.0366(14) Uani 1 1 d U . .
H112 H 0.0761 1.1364 0.9018 0.044 Uiso 1 1 calc R . .
C122 C 0.2342(5) 1.1381(4) 0.9202(2) 0.0402(13) Uani 1 1 d U . .
H122 H 0.2321 1.2015 0.9316 0.048 Uiso 1 1 calc R . .
C132 C 0.3331(4) 1.0871(4) 0.9220(2) 0.0297(12) Uani 1 1 d U . .
H132 H 0.3970 1.1159 0.9339 0.036 Uiso 1 1 calc R . .
S13 S 0.21397(9) 0.69534(9) 0.84845(4) 0.0211(3) Uani 1 1 d U . .
C23 C 0.2633(4) 0.6125(3) 0.81082(15) 0.0202(9) Uani 1 1 d U . .
N33 N 0.3668(3) 0.5840(3) 0.80311(14) 0.0199(8) Uani 1 1 d U . .
C43 C 0.3649(5) 0.5165(4) 0.76951(19) 0.0293(12) Uani 1 1 d U . .
H43 H 0.4264 0.4840 0.7577 0.035 Uiso 1 1 calc R . .
C53 C 0.2598(5) 0.5045(4) 0.75629(19) 0.0332(12) Uani 1 1 d U . .
H53 H 0.2343 0.4629 0.7335 0.040 Uiso 1 1 calc R . .
N63 N 0.1975(4) 0.5641(3) 0.78229(15) 0.0247(9) Uani 1 1 d U B .
C73 C 0.0804(5) 0.5751(6) 0.7784(2) 0.0433(15) Uani 1 1 d U . .
H73 H 0.0549 0.6363 0.7921 0.052 Uiso 1 1 calc R A 1
C731 C 0.0443(11) 0.5668(11) 0.7306(4) 0.045(3) Uani 0.531(6) 1 d PU B 1
H73A H 0.0599 0.5021 0.7196 0.068 Uiso 0.531(6) 1 calc PR B 1
H73B H 0.0837 0.6137 0.7125 0.068 Uiso 0.531(6) 1 calc PR B 1
H73C H -0.0342 0.5791 0.7286 0.068 Uiso 0.531(6) 1 calc PR B 1
C83 C 0.0299(9) 0.4815(8) 0.8041(4) 0.030(2) Uani 0.531(6) 1 d PU B 1
C93 C 0.0890(9) 0.3984(8) 0.8179(4) 0.029(2) Uani 0.531(6) 1 d PU B 1
H93 H 0.1653 0.3961 0.8124 0.035 Uiso 0.531(6) 1 calc PR B 1
C103 C 0.0406(11) 0.3214(9) 0.8388(4) 0.040(3) Uani 0.531(6) 1 d PU B 1
H103 H 0.0807 0.2660 0.8472 0.048 Uiso 0.531(6) 1 calc PR B 1
C113 C -0.0724(11) 0.3300(10) 0.8469(5) 0.049(3) Uani 0.531(6) 1 d PU B 1
H113 H -0.1093 0.2794 0.8617 0.059 Uiso 0.531(6) 1 calc PR B 1
C123 C -0.1300(11) 0.4086(13) 0.8342(5) 0.053(3) Uani 0.531(6) 1 d PU B 1
H123 H -0.2060 0.4122 0.8401 0.064 Uiso 0.531(6) 1 calc PR B 1
C133 C -0.0785(13) 0.4830(17) 0.8128(8) 0.034(3) Uani 0.531(6) 1 d PU B 1
H133 H -0.1201 0.5371 0.8039 0.041 Uiso 0.531(6) 1 calc PR B 1
C7D1 C 0.0690(13) 0.6589(13) 0.7387(6) 0.060(5) Uani 0.469(6) 1 d PU B 2
H7DA H 0.0964 0.6333 0.7105 0.090 Uiso 0.469(6) 1 calc PR B 2
H7DB H 0.1118 0.7154 0.7471 0.090 Uiso 0.469(6) 1 calc PR B 2
H7DC H -0.0078 0.6770 0.7354 0.090 Uiso 0.469(6) 1 calc PR B 2
C8D C 0.0086(9) 0.5029(9) 0.7727(4) 0.024(2) Uani 0.469(6) 1 d PU B 2
C9D C -0.0022(10) 0.4514(11) 0.7337(5) 0.040(3) Uani 0.469(6) 1 d PU B 2
H9D H 0.0379 0.4718 0.7084 0.048 Uiso 0.469(6) 1 calc PR B 2
C10D C -0.0700(11) 0.3695(13) 0.7295(7) 0.060(4) Uani 0.469(6) 1 d PU B 2
H10D H -0.0806 0.3391 0.7016 0.072 Uiso 0.469(6) 1 calc PR B 2
C11D C -0.1177(12) 0.3374(11) 0.7658(8) 0.062(4) Uani 0.469(6) 1 d PU B 2
H11D H -0.1589 0.2798 0.7642 0.074 Uiso 0.469(6) 1 calc PR B 2
C12D C -0.1093(13) 0.3877(15) 0.8086(8) 0.061(4) Uani 0.469(6) 1 d PU B 2
H12D H -0.1457 0.3639 0.8342 0.074 Uiso 0.469(6) 1 calc PR B 2
C13D C -0.0476(16) 0.470(2) 0.8108(11) 0.042(4) Uani 0.469(6) 1 d PU B 2
H13D H -0.0428 0.5048 0.8379 0.051 Uiso 0.469(6) 1 calc PR B 2
S14 S 0.30632(10) 0.48589(9) 0.89449(4) 0.0202(2) Uani 1 1 d U . .
C24 C 0.4465(4) 0.4994(3) 0.89283(17) 0.0170(9) Uani 1 1 d U . .
N34 N 0.5054(3) 0.5575(3) 0.86737(14) 0.0194(8) Uani 1 1 d U . .
C44 C 0.6123(4) 0.5560(4) 0.88190(18) 0.0218(10) Uani 1 1 d U . .
H44 H 0.6707 0.5933 0.8704 0.026 Uiso 1 1 calc R . .
C54 C 0.6185(4) 0.4918(4) 0.91544(17) 0.0238(11) Uani 1 1 d U . .
H54 H 0.6819 0.4745 0.9317 0.029 Uiso 1 1 calc R . .
N64 N 0.5148(3) 0.4566(3) 0.92133(15) 0.0192(8) Uani 1 1 d U . .
C74 C 0.4855(4) 0.3746(4) 0.95042(18) 0.0252(11) Uani 1 1 d U . .
H74 H 0.4336 0.3330 0.9335 0.030 Uiso 1 1 calc R . .
C741 C 0.5879(5) 0.3151(5) 0.9599(2) 0.0370(14) Uani 1 1 d U . .
H74A H 0.6245 0.2998 0.9318 0.056 Uiso 1 1 calc R . .
H74B H 0.5672 0.2556 0.9750 0.056 Uiso 1 1 calc R . .
H74C H 0.6374 0.3519 0.9790 0.056 Uiso 1 1 calc R . .
C84 C 0.4299(4) 0.4033(4) 0.99323(17) 0.0204(10) Uani 1 1 d U . .
C94 C 0.4497(4) 0.4915(4) 1.01392(18) 0.0230(10) Uani 1 1 d U . .
H94 H 0.4946 0.5381 1.0000 0.028 Uiso 1 1 calc R . .
C104 C 0.4034(4) 0.5098(4) 1.05463(19) 0.0293(12) Uani 1 1 d U . .
H104 H 0.4161 0.5701 1.0683 0.035 Uiso 1 1 calc R . .
C114 C 0.3394(4) 0.4439(5) 1.0762(2) 0.0333(12) Uani 1 1 d U . .
H114 H 0.3086 0.4583 1.1045 0.040 Uiso 1 1 calc R . .
C124 C 0.3206(5) 0.3566(5) 1.0562(2) 0.0356(13) Uani 1 1 d U . .
H124 H 0.2765 0.3102 1.0707 0.043 Uiso 1 1 calc R . .
C134 C 0.3657(5) 0.3363(4) 1.0151(2) 0.0314(12) Uani 1 1 d U . .
H134 H 0.3526 0.2758 1.0017 0.038 Uiso 1 1 calc R . .
N15 N 0.5693(4) 0.6070(3) 0.79316(14) 0.0230(9) Uani 1 1 d U . .
C25 C 0.6145(5) 0.5168(5) 0.7830(2) 0.0317(12) Uani 1 1 d U . .
H25 H 0.5949 0.4571 0.7958 0.038 Uiso 1 1 calc R . .
C35 C 0.6912(5) 0.5315(5) 0.7516(2) 0.0386(14) Uani 1 1 d U . .
H35 H 0.7355 0.4838 0.7381 0.046 Uiso 1 1 calc R . .
N45 N 0.6935(4) 0.6278(5) 0.74259(15) 0.0346(11) Uani 1 1 d U . .
C451 C 0.7591(6) 0.6745(6) 0.7081(2) 0.057(2) Uani 1 1 d U . .
H45A H 0.7276 0.6608 0.6788 0.086 Uiso 1 1 calc R . .
H45B H 0.8339 0.6501 0.7093 0.086 Uiso 1 1 calc R . .
H45C H 0.7594 0.7439 0.7131 0.086 Uiso 1 1 calc R . .
C55 C 0.6205(4) 0.6702(4) 0.76781(17) 0.0244(11) Uani 1 1 d U . .
H55 H 0.6063 0.7371 0.7679 0.029 Uiso 1 1 calc R . .
P1S P 0.82269(13) 0.78840(12) 0.85078(7) 0.0369(4) Uani 1 1 d U . .
F11S F 0.8365(5) 0.6758(3) 0.8526(3) 0.103(2) Uani 1 1 d U . .
F21S F 0.8139(5) 0.7896(5) 0.90304(16) 0.100(2) Uani 1 1 d U . .
F31S F 0.9484(4) 0.8033(4) 0.8559(2) 0.0889(18) Uani 1 1 d U . .
F41S F 0.8297(5) 0.7846(4) 0.79841(17) 0.0859(17) Uani 1 1 d U . .
F51S F 0.8093(4) 0.8999(3) 0.84780(18) 0.0709(14) Uani 1 1 d U . .
F61S F 0.6949(3) 0.7700(4) 0.84800(17) 0.0624(12) Uani 1 1 d U . .
P2S P 0.42948(13) 0.72923(11) 0.67161(5) 0.0278(3) Uani 1 1 d U . .
F12S F 0.5082(4) 0.7277(3) 0.62972(14) 0.0571(12) Uani 1 1 d U . .
F22S F 0.3414(4) 0.6685(3) 0.64551(14) 0.0555(12) Uani 1 1 d U . .
F32S F 0.3532(3) 0.7316(3) 0.71450(13) 0.0475(10) Uani 1 1 d U . .
F42S F 0.3756(4) 0.8257(3) 0.65383(13) 0.0512(11) Uani 1 1 d U . .
F52S F 0.5180(3) 0.7916(3) 0.69909(14) 0.0456(9) Uani 1 1 d U . .
F62S F 0.4856(3) 0.6330(3) 0.68905(12) 0.0407(8) Uani 1 1 d 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'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C41 Ru1 C61 67.19(19) . . ?
C41 Ru1 C31 37.2(2) . . ?
C61 Ru1 C31 78.93(19) . . ?
C41 Ru1 C71 79.1(2) . . ?
C61 Ru1 C71 37.1(2) . . ?
C31 Ru1 C71 66.5(2) . . ?
C41 Ru1 C51 37.6(2) . . ?
C61 Ru1 C51 37.50(19) . . ?
C31 Ru1 C51 67.51(19) . . ?
C71 Ru1 C51 67.5(2) . . ?
C41 Ru1 C21 66.7(2) . . ?
C61 Ru1 C21 66.4(2) . . ?
C31 Ru1 C21 36.8(2) . . ?
C71 Ru1 C21 36.6(2) . . ?
C51 Ru1 C21 79.4(2) . . ?
C41 Ru1 S13 150.37(15) . . ?
C61 Ru1 S13 86.68(14) . . ?
C31 Ru1 S13 153.22(14) . . ?
C71 Ru1 S13 88.45(15) . . ?
C51 Ru1 S13 112.74(14) . . ?
C21 Ru1 S13 116.51(15) . . ?
C41 Ru1 S14 89.67(15) . . ?
C61 Ru1 S14 115.76(15) . . ?
C31 Ru1 S14 117.09(14) . . ?
C71 Ru1 S14 152.90(15) . . ?
C51 Ru1 S14 88.55(14) . . ?
C21 Ru1 S14 153.90(15) . . ?
S13 Ru1 S14 89.47(4) . . ?
C41 Ru1 S12 116.58(15) . . ?
C61 Ru1 S12 151.37(15) . . ?
C31 Ru1 S12 89.15(13) . . ?
C71 Ru1 S12 114.23(15) . . ?
C51 Ru1 S12 154.21(14) . . ?
C21 Ru1 S12 88.47(15) . . ?
S13 Ru1 S12 93.04(4) . . ?
S14 Ru1 S12 92.86(4) . . ?
N32 B1 N34 112.1(4) . . ?
N32 B1 N33 109.3(4) . . ?
N34 B1 N33 114.1(4) . . ?
N32 B1 N15 110.0(4) . . ?
N34 B1 N15 103.9(4) . . ?
N33 B1 N15 107.2(4) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C71 C21 C31 118.6(5) . . ?
C71 C21 C11 121.7(5) . . ?
C31 C21 C11 119.6(5) . . ?
C71 C21 Ru1 70.0(3) . . ?
C31 C21 Ru1 69.4(3) . . ?
C11 C21 Ru1 131.9(4) . . ?
C41 C31 C21 120.5(5) . . ?
C41 C31 Ru1 70.0(3) . . ?
C21 C31 Ru1 73.8(3) . . ?
C41 C31 H31 119.8 . . ?
C21 C31 H31 119.8 . . ?
Ru1 C31 H31 128.8 . . ?
C31 C41 C51 122.2(5) . . ?
C31 C41 Ru1 72.9(3) . . ?
C51 C41 Ru1 73.4(3) . . ?
C31 C41 H41 118.9 . . ?
C51 C41 H41 118.9 . . ?
Ru1 C41 H41 126.9 . . ?
C61 C51 C41 116.1(5) . . ?
C61 C51 C81 119.7(5) . . ?
C41 C51 C81 124.2(5) . . ?
C61 C51 Ru1 69.6(3) . . ?
C41 C51 Ru1 69.0(3) . . ?
C81 C51 Ru1 132.6(4) . . ?
C71 C61 C51 122.3(5) . . ?
C71 C61 Ru1 72.8(3) . . ?
C51 C61 Ru1 72.9(3) . . ?
C71 C61 H61 118.9 . . ?
C51 C61 H61 118.9 . . ?
Ru1 C61 H61 127.6 . . ?
C61 C71 C21 120.2(5) . . ?
C61 C71 Ru1 70.1(3) . . ?
C21 C71 Ru1 73.4(3) . . ?
C61 C71 H71 119.9 . . ?
C21 C71 H71 119.9 . . ?
Ru1 C71 H71 128.9 . . ?
C51 C81 C812 114.3(5) . . ?
C51 C81 C811 109.3(5) . . ?
C812 C81 C811 109.1(5) . . ?
C51 C81 H81 108.0 . . ?
C812 C81 H81 108.0 . . ?
C811 C81 H81 108.0 . . ?
C81 C811 H81A 109.5 . . ?
C81 C811 H81B 109.5 . . ?
H81A C811 H81B 109.5 . . ?
C81 C811 H81C 109.5 . . ?
H81A C811 H81C 109.5 . . ?
H81B C811 H81C 109.5 . . ?
C81 C812 H81D 109.5 . . ?
C81 C812 H81E 109.5 . . ?
H81D C812 H81E 109.5 . . ?
C81 C812 H81F 109.5 . . ?
H81D C812 H81F 109.5 . . ?
H81E C812 H81F 109.5 . . ?
C22 S12 Ru1 106.13(16) . . ?
N62 C22 N32 106.9(4) . . ?
N62 C22 S12 124.2(4) . . ?
N32 C22 S12 128.4(4) . . ?
C22 N32 C42 107.3(4) . . ?
C22 N32 B1 127.7(4) . . ?
C42 N32 B1 125.0(4) . . ?
C52 C42 N32 108.9(4) . . ?
C52 C42 H42 125.6 . . ?
N32 C42 H42 125.6 . . ?
C42 C52 N62 107.2(5) . . ?
C42 C52 H52 126.4 . . ?
N62 C52 H52 126.4 . . ?
C22 N62 C52 109.5(4) . . ?
C22 N62 C72 126.2(4) . . ?
C52 N62 C72 124.3(5) . . ?
N62 C72 C721 109.4(5) . . ?
N62 C72 C82 110.4(4) . . ?
C721 C72 C82 115.1(4) . . ?
N62 C72 H72 107.2 . . ?
C721 C72 H72 107.2 . . ?
C82 C72 H72 107.2 . . ?
C72 C721 H72A 109.5 . . ?
C72 C721 H72B 109.5 . . ?
H72A C721 H72B 109.5 . . ?
C72 C721 H72C 109.5 . . ?
H72A C721 H72C 109.5 . . ?
H72B C721 H72C 109.5 . . ?
C132 C82 C92 119.0(5) . . ?
C132 C82 C72 120.9(5) . . ?
C92 C82 C72 119.9(5) . . ?
C102 C92 C82 120.4(5) . . ?
C102 C92 H92 119.8 . . ?
C82 C92 H92 119.8 . . ?
C92 C102 C112 121.2(6) . . ?
C92 C102 H102 119.4 . . ?
C112 C102 H102 119.4 . . ?
C122 C112 C102 118.2(6) . . ?
C122 C112 H112 120.9 . . ?
C102 C112 H112 120.9 . . ?
C112 C122 C132 122.6(5) . . ?
C112 C122 H122 118.7 . . ?
C132 C122 H122 118.7 . . ?
C82 C132 C122 118.5(5) . . ?
C82 C132 H132 120.8 . . ?
C122 C132 H132 120.8 . . ?
C23 S13 Ru1 110.46(16) . . ?
N33 C23 N63 107.6(4) . . ?
N33 C23 S13 129.7(4) . . ?
N63 C23 S13 122.6(4) . . ?
C23 N33 C43 108.1(4) . . ?
C23 N33 B1 127.2(4) . . ?
C43 N33 B1 124.7(4) . . ?
C53 C43 N33 108.3(5) . . ?
C53 C43 H43 125.8 . . ?
N33 C43 H43 125.8 . . ?
C43 C53 N63 106.6(5) . . ?
C43 C53 H53 126.7 . . ?
N63 C53 H53 126.7 . . ?
C23 N63 C53 109.4(5) . . ?
C23 N63 C73 126.0(5) . . ?
C53 N63 C73 124.6(5) . . ?
C8D C73 N63 125.3(8) . . ?
C8D C73 C731 68.3(8) . . ?
N63 C73 C731 111.1(7) . . ?
C8D C73 C83 38.5(6) . . ?
N63 C73 C83 104.6(6) . . ?
C731 C73 C83 106.1(8) . . ?
C8D C73 C7D1 112.1(8) . . ?
N63 C73 C7D1 102.4(7) . . ?
C731 C73 C7D1 49.6(8) . . ?
C83 C73 C7D1 149.3(8) . . ?
C8D C73 H73 119.1 . . ?
N63 C73 H73 111.6 . . ?
C731 C73 H73 111.6 . . ?
C83 C73 H73 111.6 . . ?
C7D1 C73 H73 70.8 . . ?
C73 C731 H73A 109.5 . . ?
C73 C731 H73B 109.5 . . ?
C73 C731 H73C 109.5 . . ?
C133 C83 C93 117.1(15) . . ?
C133 C83 C73 116.7(14) . . ?
C93 C83 C73 126.3(9) . . ?
C103 C93 C83 123.1(11) . . ?
C103 C93 H93 118.5 . . ?
C83 C93 H93 118.5 . . ?
C93 C103 C113 115.7(12) . . ?
C93 C103 H103 122.1 . . ?
C113 C103 H103 122.1 . . ?
C123 C113 C103 122.0(12) . . ?
C123 C113 H113 119.0 . . ?
C103 C113 H113 119.0 . . ?
C113 C123 C133 120.1(13) . . ?
C113 C123 H123 119.9 . . ?
C133 C123 H123 119.9 . . ?
C83 C133 C123 121.9(19) . . ?
C83 C133 H133 119.0 . . ?
C123 C133 H133 119.0 . . ?
C73 C7D1 H7DA 109.5 . . ?
C73 C7D1 H7DB 109.5 . . ?
H7DA C7D1 H7DB 109.5 . . ?
C73 C7D1 H7DC 109.5 . . ?
H7DA C7D1 H7DC 109.5 . . ?
H7DB C7D1 H7DC 109.5 . . ?
C73 C8D C9D 124.0(11) . . ?
C73 C8D C13D 117.2(16) . . ?
C9D C8D C13D 118.2(17) . . ?
C8D C9D C10D 123.4(14) . . ?
C8D C9D H9D 118.3 . . ?
C10D C9D H9D 118.3 . . ?
C11D C10D C9D 117.5(15) . . ?
C11D C10D H10D 121.2 . . ?
C9D C10D H10D 121.2 . . ?
C10D C11D C12D 122.1(14) . . ?
C10D C11D H11D 119.0 . . ?
C12D C11D H11D 119.0 . . ?
C13D C12D C11D 119(2) . . ?
C13D C12D H12D 120.7 . . ?
C11D C12D H12D 120.7 . . ?
C12D C13D C8D 120(3) . . ?
C12D C13D H13D 120.0 . . ?
C8D C13D H13D 120.0 . . ?
C24 S14 Ru1 105.15(16) . . ?
N34 C24 N64 107.5(4) . . ?
N34 C24 S14 128.6(4) . . ?
N64 C24 S14 123.7(4) . . ?
C24 N34 C44 108.9(4) . . ?
C24 N34 B1 130.3(4) . . ?
C44 N34 B1 120.8(4) . . ?
C54 C44 N34 107.4(5) . . ?
C54 C44 H44 126.3 . . ?
N34 C44 H44 126.3 . . ?
C44 C54 N64 106.3(4) . . ?
C44 C54 H54 126.8 . . ?
N64 C54 H54 126.8 . . ?
C24 N64 C54 109.7(4) . . ?
C24 N64 C74 124.7(4) . . ?
C54 N64 C74 125.2(4) . . ?
N64 C74 C84 114.0(4) . . ?
N64 C74 C741 109.2(4) . . ?
C84 C74 C741 110.8(5) . . ?
N64 C74 H74 107.5 . . ?
C84 C74 H74 107.5 . . ?
C741 C74 H74 107.5 . . ?
C74 C741 H74A 109.5 . . ?
C74 C741 H74B 109.5 . . ?
H74A C741 H74B 109.5 . . ?
C74 C741 H74C 109.5 . . ?
H74A C741 H74C 109.5 . . ?
H74B C741 H74C 109.5 . . ?
C134 C84 C94 118.7(5) . . ?
C134 C84 C74 118.8(5) . . ?
C94 C84 C74 122.2(5) . . ?
C104 C94 C84 119.2(5) . . ?
C104 C94 H94 120.4 . . ?
C84 C94 H94 120.4 . . ?
C114 C104 C94 122.2(6) . . ?
C114 C104 H104 118.9 . . ?
C94 C104 H104 118.9 . . ?
C104 C114 C124 118.8(6) . . ?
C104 C114 H114 120.6 . . ?
C124 C114 H114 120.6 . . ?
C114 C124 C134 120.3(6) . . ?
C114 C124 H124 119.9 . . ?
C134 C124 H124 119.9 . . ?
C124 C134 C84 120.8(6) . . ?
C124 C134 H134 119.6 . . ?
C84 C134 H134 119.6 . . ?
C55 N15 C25 106.5(5) . . ?
C55 N15 B1 131.0(4) . . ?
C25 N15 B1 122.4(5) . . ?
C35 C25 N15 106.9(6) . . ?
C35 C25 H25 126.6 . . ?
N15 C25 H25 126.6 . . ?
C25 C35 N45 107.6(5) . . ?
C25 C35 H35 126.2 . . ?
N45 C35 H35 126.2 . . ?
C55 N45 C35 108.3(5) . . ?
C55 N45 C451 125.6(6) . . ?
C35 N45 C451 126.0(6) . . ?
N45 C451 H45A 109.5 . . ?
N45 C451 H45B 109.5 . . ?
H45A C451 H45B 109.5 . . ?
N45 C451 H45C 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
N45 C55 N15 110.8(5) . . ?
N45 C55 H55 124.6 . . ?
N15 C55 H55 124.6 . . ?
F31S P1S F51S 88.7(3) . . ?
F31S P1S F21S 88.1(4) . . ?
F51S P1S F21S 92.2(3) . . ?
F31S P1S F41S 92.9(3) . . ?
F51S P1S F41S 89.0(3) . . ?
F21S P1S F41S 178.4(3) . . ?
F31S P1S F11S 91.3(3) . . ?
F51S P1S F11S 178.7(4) . . ?
F21S P1S F11S 89.1(4) . . ?
F41S P1S F11S 89.7(4) . . ?
F31S P1S F61S 176.8(3) . . ?
F51S P1S F61S 93.1(3) . . ?
F21S P1S F61S 89.2(3) . . ?
F41S P1S F61S 89.7(3) . . ?
F11S P1S F61S 86.9(3) . . ?
F22S P2S F12S 90.8(3) . . ?
F22S P2S F42S 90.2(2) . . ?
F12S P2S F42S 89.8(2) . . ?
F22S P2S F32S 90.7(2) . . ?
F12S P2S F32S 178.4(3) . . ?
F42S P2S F32S 90.6(2) . . ?
F22S P2S F62S 90.4(2) . . ?
F12S P2S F62S 89.3(2) . . ?
F42S P2S F62S 179.0(3) . . ?
F32S P2S F62S 90.3(2) . . ?
F22S P2S F52S 178.9(3) . . ?
F12S P2S F52S 90.3(3) . . ?
F42S P2S F52S 89.7(2) . . ?
F32S P2S F52S 88.2(2) . . ?
F62S P2S F52S 89.8(2) . . ?
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
Ru1 C41 2.172(5) . ?
Ru1 C61 2.186(5) . ?
Ru1 C31 2.209(5) . ?
Ru1 C71 2.221(5) . ?
Ru1 C51 2.230(5) . ?
Ru1 C21 2.266(6) . ?
Ru1 S13 2.4232(13) . ?
Ru1 S14 2.4465(13) . ?
Ru1 S12 2.4535(12) . ?
B1 N32 1.547(7) . ?
B1 N34 1.549(7) . ?
B1 N33 1.551(7) . ?
B1 N15 1.580(7) . ?
C11 C21 1.505(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C71 1.410(8) . ?
C21 C31 1.415(8) . ?
C31 C41 1.396(8) . ?
C31 H31 0.9500 . ?
C41 C51 1.421(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.420(7) . ?
C51 C81 1.511(8) . ?
C61 C71 1.404(8) . ?
C61 H61 0.9500 . ?
C71 H71 0.9500 . ?
C81 C812 1.515(8) . ?
C81 C811 1.532(8) . ?
C81 H81 1.0000 . ?
C811 H81A 0.9800 . ?
C811 H81B 0.9800 . ?
C811 H81C 0.9800 . ?
C812 H81D 0.9800 . ?
C812 H81E 0.9800 . ?
C812 H81F 0.9800 . ?
S12 C22 1.727(5) . ?
C22 N62 1.355(7) . ?
C22 N32 1.371(6) . ?
N32 C42 1.391(6) . ?
C42 C52 1.333(7) . ?
C42 H42 0.9500 . ?
C52 N62 1.377(6) . ?
C52 H52 0.9500 . ?
N62 C72 1.451(7) . ?
C72 C721 1.523(7) . ?
C72 C82 1.524(7) . ?
C72 H72 1.0000 . ?
C721 H72A 0.9800 . ?
C721 H72B 0.9800 . ?
C721 H72C 0.9800 . ?
C82 C132 1.388(7) . ?
C82 C92 1.399(8) . ?
C92 C102 1.376(8) . ?
C92 H92 0.9500 . ?
C102 C112 1.382(9) . ?
C102 H102 0.9500 . ?
C112 C122 1.357(9) . ?
C112 H112 0.9500 . ?
C122 C132 1.408(8) . ?
C122 H122 0.9500 . ?
C132 H132 0.9500 . ?
S13 C23 1.727(5) . ?
C23 N33 1.351(7) . ?
C23 N63 1.357(6) . ?
N33 C43 1.382(7) . ?
C43 C53 1.359(8) . ?
C43 H43 0.9500 . ?
C53 N63 1.374(8) . ?
C53 H53 0.9500 . ?
N63 C73 1.449(8) . ?
C73 C8D 1.349(14) . ?
C73 C731 1.509(14) . ?
C73 C83 1.640(14) . ?
C73 C7D1 1.677(16) . ?
C73 H73 1.0000 . ?
C731 H73A 0.9800 . ?
C731 H73B 0.9800 . ?
C731 H73C 0.9800 . ?
C83 C133 1.355(17) . ?
C83 C93 1.429(16) . ?
C93 C103 1.380(16) . ?
C93 H93 0.9500 . ?
C103 C113 1.412(18) . ?
C103 H103 0.9500 . ?
C113 C123 1.36(2) . ?
C113 H113 0.9500 . ?
C123 C133 1.38(3) . ?
C123 H123 0.9500 . ?
C133 H133 0.9500 . ?
C7D1 H7DA 0.9800 . ?
C7D1 H7DB 0.9800 . ?
C7D1 H7DC 0.9800 . ?
C8D C9D 1.383(17) . ?
C8D C13D 1.41(3) . ?
C9D C10D 1.42(2) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.32(3) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.47(3) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.38(3) . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
S14 C24 1.730(5) . ?
C24 N34 1.329(6) . ?
C24 N64 1.339(6) . ?
N34 C44 1.381(6) . ?
C44 C54 1.351(7) . ?
C44 H44 0.9500 . ?
C54 N64 1.374(6) . ?
C54 H54 0.9500 . ?
N64 C74 1.485(7) . ?
C74 C84 1.511(7) . ?
C74 C741 1.533(8) . ?
C74 H74 1.0000 . ?
C741 H74A 0.9800 . ?
C741 H74B 0.9800 . ?
C741 H74C 0.9800 . ?
C84 C134 1.388(8) . ?
C84 C94 1.400(7) . ?
C94 C104 1.373(8) . ?
C94 H94 0.9500 . ?
C104 C114 1.372(8) . ?
C104 H104 0.9500 . ?
C114 C124 1.379(9) . ?
C114 H114 0.9500 . ?
C124 C134 1.384(8) . ?
C124 H124 0.9500 . ?
C134 H134 0.9500 . ?
N15 C55 1.325(7) . ?
N15 C25 1.409(7) . ?
C25 C35 1.348(9) . ?
C25 H25 0.9500 . ?
C35 N45 1.371(9) . ?
C35 H35 0.9500 . ?
N45 C55 1.315(7) . ?
N45 C451 1.465(8) . ?
C451 H45A 0.9800 . ?
C451 H45B 0.9800 . ?
C451 H45C 0.9800 . ?
C55 H55 0.9500 . ?
P1S F31S 1.563(5) . ?
P1S F51S 1.567(5) . ?
P1S F21S 1.576(5) . ?
P1S F41S 1.578(5) . ?
P1S F11S 1.582(5) . ?
P1S F61S 1.590(4) . ?
P2S F22S 1.582(4) . ?
P2S F12S 1.587(4) . ?
P2S F42S 1.592(4) . ?
P2S F32S 1.593(4) . ?
P2S F62S 1.598(4) . ?
P2S F52S 1.618(4) . ?
