#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010061.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_7010061
loop_
_publ_author_name
'Dilworth, Jonathan R.'
'Morales, David'
'Zheng, Yifan'
_publ_section_title
;
 Rhodium and iridium complexes with thiolate and tertiary phosphine
 ligands. The synthesis and structures of
 trans-[Ir(SC6H3Cl2-2,6)(CO)(PPh3)2],
 [Rh2(?-SC6H3Pri3-2,4,6)2(CO)2(PPh3)2],
 [Rh2H2(?-SC6H4PPh2-2)2(CO)2(PPh3)2][BF4]2, and [Rh2I6(MeSC6H4PPh2-2)2]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3007
_journal_paper_doi               10.1039/b005588n
_journal_year                    2000
_chemical_formula_sum            'C74 H60 B2 F8 O2 P4 Rh2 S2'
_chemical_formula_weight         1548.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.70(3)
_cell_angle_beta                 97.870(10)
_cell_angle_gamma                97.41(4)
_cell_formula_units_Z            2
_cell_length_a                   11.931(2)
_cell_length_b                   13.554(9)
_cell_length_c                   22.814(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      16
_cell_volume                     3581(3)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13194
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.204
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   0.958
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      0.958
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_obs          0.0685
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1670P)²+16.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2476
_refine_ls_wR_factor_obs         0.1951
_reflns_number_observed          9358
_reflns_number_total             12610
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005588n.txt
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1670P)^2^+16.4838P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1670P)^2^+16.4838P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3580.6(25)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010061
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh1 Rh 0.61323(4) 0.84621(4) 0.21335(2) 0.0225(2) Uani 1 d . .
Rh2 Rh 0.55594(5) 0.67889(4) 0.26510(2) 0.0232(2) Uani 1 d . .
S1 S 0.5958(2) 0.84914(13) 0.31308(8) 0.0284(4) Uani 1 d . .
P1 P 0.8074(2) 0.89890(14) 0.24557(9) 0.0264(4) Uani 1 d . .
P2 P 0.5563(2) 1.00639(14) 0.20160(9) 0.0283(4) Uani 1 d . .
S2 S 0.42519(15) 0.75105(13) 0.20589(8) 0.0260(4) Uani 1 d . .
P3 P 0.5243(2) 0.54293(14) 0.18834(9) 0.0266(4) Uani 1 d . .
P4 P 0.4376(2) 0.62757(15) 0.33812(9) 0.0303(4) Uani 1 d . .
C1 C 0.6251(7) 0.7984(6) 0.1310(4) 0.033(2) Uani 1 d . .
C2 C 0.6933(8) 0.6384(7) 0.2981(4) 0.040(2) Uani 1 d . .
O1 O 0.6258(7) 0.7651(6) 0.0849(3) 0.060(2) Uani 1 d . .
O2 O 0.7765(6) 0.6121(6) 0.3154(3) 0.061(2) Uani 1 d . .
C11 C 0.8293(7) 0.9028(6) 0.3263(4) 0.036(2) Uani 1 d . .
C12 C 0.7367(7) 0.8775(6) 0.3541(4) 0.034(2) Uani 1 d . .
C13 C 0.7494(9) 0.8776(7) 0.4155(4) 0.048(2) Uani 1 d . .
H13 H 0.6854(9) 0.8625(7) 0.4337(4) 0.058 Uiso 1 calc R .
C14 C 0.8564(9) 0.9001(9) 0.4494(4) 0.060(3) Uani 1 d . .
H14 H 0.8657(9) 0.8966(9) 0.4902(4) 0.072 Uiso 1 calc R .
C15 C 0.9501(10) 0.9280(9) 0.4226(5) 0.062(3) Uani 1 d . .
H15 H 1.0222(10) 0.9452(9) 0.4458(5) 0.075 Uiso 1 calc R .
C16 C 0.9384(8) 0.9307(7) 0.3622(4) 0.045(2) Uani 1 d . .
H16 H 1.0020(8) 0.9508(7) 0.3449(4) 0.054 Uiso 1 calc R .
C21 C 0.9037(7) 0.8147(6) 0.2187(4) 0.037(2) Uani 1 d . .
C22 C 0.9177(8) 0.8018(7) 0.1587(4) 0.047(2) Uani 1 d . .
H22 H 0.8698(8) 0.8282(7) 0.1312(4) 0.056 Uiso 1 calc R .
C23 C 1.0015(8) 0.7505(7) 0.1397(5) 0.052(3) Uani 1 d . .
H23 H 1.0102(8) 0.7422(7) 0.0995(5) 0.063 Uiso 1 calc R .
C24 C 1.0724(10) 0.7115(8) 0.1804(6) 0.064(3) Uani 1 d . .
H24 H 1.1317(10) 0.6799(8) 0.1679(6) 0.077 Uiso 1 calc R .
C25 C 1.0567(9) 0.7186(8) 0.2399(6) 0.065(3) Uani 1 d . .
H25 H 1.1016(9) 0.6879(8) 0.2665(6) 0.078 Uiso 1 calc R .
C26 C 0.9746(8) 0.7709(7) 0.2592(5) 0.051(2) Uani 1 d . .
H26 H 0.9656(8) 0.7777(7) 0.2993(5) 0.061 Uiso 1 calc R .
C31 C 0.8759(6) 1.0227(6) 0.2338(4) 0.031(2) Uani 1 d . .
C32 C 0.9220(8) 1.0996(6) 0.2790(5) 0.046(2) Uani 1 d . .
H32 H 0.9133(8) 1.0929(6) 0.3183(5) 0.055 Uiso 1 calc R .
C33 C 0.9806(9) 1.1861(8) 0.2673(6) 0.064(3) Uani 1 d . .
H33 H 1.0140(9) 1.2364(8) 0.2990(6) 0.076 Uiso 1 calc R .
C34 C 0.9914(9) 1.2004(8) 0.2102(6) 0.065(3) Uani 1 d . .
H34 H 1.0323(9) 1.2595(8) 0.2029(6) 0.078 Uiso 1 calc R .
C35 C 0.9414(10) 1.1270(8) 0.1643(6) 0.060(3) Uani 1 d . .
H35 H 0.9444(10) 1.1375(8) 0.1250(6) 0.073 Uiso 1 calc R .
C36 C 0.8864(9) 1.0374(7) 0.1749(5) 0.048(2) Uani 1 d . .
H36 H 0.8561(9) 0.9864(7) 0.1431(5) 0.058 Uiso 1 calc R .
C41 C 0.4456(7) 0.5842(6) 0.1245(4) 0.031(2) Uani 1 d . .
C42 C 0.3955(6) 0.6710(6) 0.1351(3) 0.029(2) Uani 1 d . .
C43 C 0.3198(7) 0.6971(7) 0.0899(4) 0.038(2) Uani 1 d . .
H43 H 0.2834(7) 0.7531(7) 0.0977(4) 0.045 Uiso 1 calc R .
C44 C 0.2986(8) 0.6411(8) 0.0344(4) 0.050(2) Uani 1 d . .
H44 H 0.2475(8) 0.6587(8) 0.0044(4) 0.061 Uiso 1 calc R .
C45 C 0.3532(9) 0.5571(8) 0.0223(4) 0.051(2) Uani 1 d . .
H45 H 0.3410(9) 0.5203(8) -0.0160(4) 0.061 Uiso 1 calc R .
C46 C 0.4251(8) 0.5295(7) 0.0677(4) 0.046(2) Uani 1 d . .
H46 H 0.4606(8) 0.4730(7) 0.0599(4) 0.055 Uiso 1 calc R .
C51 C 0.4383(7) 0.4281(5) 0.1992(4) 0.033(2) Uani 1 d . .
C52 C 0.3418(7) 0.3818(6) 0.1581(4) 0.039(2) Uani 1 d . .
H52 H 0.3198(7) 0.4088(6) 0.1237(4) 0.046 Uiso 1 calc R .
C53 C 0.2793(8) 0.2946(7) 0.1698(5) 0.053(3) Uani 1 d . .
H53 H 0.2156(8) 0.2623(7) 0.1426(5) 0.064 Uiso 1 calc R .
C54 C 0.3112(9) 0.2555(7) 0.2213(5) 0.055(3) Uani 1 d . .
H54 H 0.2673(9) 0.1984(7) 0.2293(5) 0.067 Uiso 1 calc R .
C55 C 0.4064(9) 0.2996(6) 0.2606(5) 0.050(2) Uani 1 d . .
H55 H 0.4288(9) 0.2718(6) 0.2947(5) 0.060 Uiso 1 calc R .
C56 C 0.4698(8) 0.3868(6) 0.2494(4) 0.039(2) Uani 1 d . .
H56 H 0.5344(8) 0.4174(6) 0.2764(4) 0.047 Uiso 1 calc R .
C61 C 0.4038(7) 0.9981(6) 0.2076(4) 0.037(2) Uani 1 d . .
C62 C 0.3683(9) 1.0193(8) 0.2635(5) 0.054(3) Uani 1 d . .
H62 H 0.4213(9) 1.0391(8) 0.2983(5) 0.065 Uiso 1 calc R .
C63 C 0.2511(9) 1.0096(8) 0.2651(6) 0.063(3) Uani 1 d . .
H63 H 0.2251(9) 1.0229(8) 0.3015(6) 0.075 Uiso 1 calc R .
C64 C 0.1763(9) 0.9814(9) 0.2149(8) 0.076(4) Uani 1 d . .
H64 H 0.0984(9) 0.9770(9) 0.2167(8) 0.091 Uiso 1 calc R .
C65 C 0.2107(9) 0.9589(9) 0.1612(8) 0.077(4) Uani 1 d . .
H65 H 0.1571(9) 0.9385(9) 0.1266(8) 0.093 Uiso 1 calc R .
C66 C 0.3271(9) 0.9667(8) 0.1582(5) 0.058(3) Uani 1 d . .
H66 H 0.3515(9) 0.9499(8) 0.1217(5) 0.069 Uiso 1 calc R .
C71 C 0.6303(7) 1.1121(6) 0.2583(4) 0.034(2) Uani 1 d . .
C72 C 0.6806(8) 1.2002(7) 0.2410(5) 0.049(2) Uani 1 d . .
H72 H 0.6797(8) 1.2046(7) 0.2006(5) 0.059 Uiso 1 calc R .
C73 C 0.7321(9) 1.2814(7) 0.2844(7) 0.066(3) Uani 1 d . .
H73 H 0.7648(9) 1.3401(7) 0.2726(7) 0.079 Uiso 1 calc R .
C74 C 0.7356(11) 1.2767(8) 0.3431(6) 0.069(3) Uani 1 d . .
H74 H 0.7680(11) 1.3325(8) 0.3714(6) 0.083 Uiso 1 calc R .
C75 C 0.6909(12) 1.1887(9) 0.3613(5) 0.070(3) Uani 1 d . .
H75 H 0.6968(12) 1.1840(9) 0.4018(5) 0.084 Uiso 1 calc R .
C76 C 0.6370(9) 1.1073(7) 0.3188(4) 0.050(2) Uani 1 d . .
H76 H 0.6051(9) 1.0488(7) 0.3313(4) 0.060 Uiso 1 calc R .
C81 C 0.5610(7) 1.0527(6) 0.1300(4) 0.037(2) Uani 1 d . .
C82 C 0.6330(8) 1.0215(7) 0.0918(4) 0.045(2) Uani 1 d . .
H82 H 0.6784(8) 0.9730(7) 0.1008(4) 0.054 Uiso 1 calc R .
C83 C 0.6380(11) 1.0630(9) 0.0392(5) 0.064(3) Uani 1 d . .
H83 H 0.6871(11) 1.0420(9) 0.0133(5) 0.077 Uiso 1 calc R .
C84 C 0.5728(12) 1.1329(9) 0.0256(5) 0.071(3) Uani 1 d . .
H84 H 0.5775(12) 1.1602(9) -0.0094(5) 0.085 Uiso 1 calc R .
C85 C 0.4991(12) 1.1645(8) 0.0631(6) 0.069(3) Uani 1 d . .
H85 H 0.4523(12) 1.2114(8) 0.0528(6) 0.083 Uiso 1 calc R .
C86 C 0.4946(9) 1.1264(7) 0.1164(5) 0.051(2) Uani 1 d . .
H86 H 0.4477(9) 1.1498(7) 0.1429(5) 0.061 Uiso 1 calc R .
C91 C 0.6481(6) 0.4948(5) 0.1623(3) 0.029(2) Uani 1 d . .
C92 C 0.6485(9) 0.3933(7) 0.1482(5) 0.053(3) Uani 1 d . .
H92 H 0.5849(9) 0.3486(7) 0.1520(5) 0.064 Uiso 1 calc R .
C93 C 0.7418(10) 0.3562(7) 0.1283(5) 0.057(3) Uani 1 d . .
H93 H 0.7406(10) 0.2871(7) 0.1190(5) 0.068 Uiso 1 calc R .
C94 C 0.8356(8) 0.4212(8) 0.1226(4) 0.050(2) Uani 1 d . .
H94 H 0.8998(8) 0.3970(8) 0.1107(4) 0.060 Uiso 1 calc R .
C95 C 0.8338(9) 0.5213(9) 0.1344(7) 0.079(4) Uani 1 d . .
H95 H 0.8960(9) 0.5653(9) 0.1281(7) 0.094 Uiso 1 calc R .
C96 C 0.7426(8) 0.5613(7) 0.1557(6) 0.060(3) Uani 1 d . .
H96 H 0.7449(8) 0.6305(7) 0.1652(6) 0.072 Uiso 1 calc R .
C101 C 0.4105(7) 0.7372(6) 0.3873(4) 0.035(2) Uani 1 d . .
C102 C 0.3354(8) 0.7973(7) 0.3615(5) 0.050(2) Uani 1 d . .
H102 H 0.3019(8) 0.7806(7) 0.3215(5) 0.060 Uiso 1 calc R .
C103 C 0.3120(11) 0.8819(8) 0.3968(6) 0.070(3) Uani 1 d . .
H103 H 0.2629(11) 0.9225(8) 0.3804(6) 0.084 Uiso 1 calc R .
C104 C 0.3626(12) 0.9057(9) 0.4569(6) 0.072(3) Uani 1 d . .
H104 H 0.3466(12) 0.9621(9) 0.4804(6) 0.086 Uiso 1 calc R .
C105 C 0.4330(11) 0.8489(8) 0.4807(5) 0.063(3) Uani 1 d . .
H105 H 0.4660(11) 0.8665(8) 0.5208(5) 0.076 Uiso 1 calc R .
C106 C 0.4591(9) 0.7624(7) 0.4470(4) 0.046(2) Uani 1 d . .
H106 H 0.5083(9) 0.7229(7) 0.4645(4) 0.056 Uiso 1 calc R .
C111 C 0.5062(8) 0.5512(6) 0.3875(3) 0.035(2) Uani 1 d . .
C112 C 0.4550(9) 0.4548(7) 0.3932(4) 0.046(2) Uani 1 d . .
H112 H 0.3823(9) 0.4288(7) 0.3724(4) 0.055 Uiso 1 calc R .
C113 C 0.5130(11) 0.3985(8) 0.4297(5) 0.059(3) Uani 1 d . .
H113 H 0.4796(11) 0.3340(8) 0.4330(5) 0.070 Uiso 1 calc R .
C114 C 0.6192(12) 0.4369(9) 0.4610(5) 0.065(3) Uani 1 d . .
H114 H 0.6573(12) 0.3988(9) 0.4859(5) 0.078 Uiso 1 calc R .
C115 C 0.6705(9) 0.5326(9) 0.4559(5) 0.057(3) Uani 1 d . .
H115 H 0.7429(9) 0.5582(9) 0.4772(5) 0.068 Uiso 1 calc R .
C116 C 0.6147(8) 0.5895(8) 0.4194(4) 0.046(2) Uani 1 d . .
H116 H 0.6493(8) 0.6536(8) 0.4160(4) 0.055 Uiso 1 calc R .
C121 C 0.2911(7) 0.5632(6) 0.3122(4) 0.038(2) Uani 1 d . .
C122 C 0.2445(7) 0.5386(6) 0.2534(4) 0.035(2) Uani 1 d . .
H122 H 0.2888(7) 0.5552(6) 0.2246(4) 0.042 Uiso 1 calc R .
C123 C 0.1338(8) 0.4899(7) 0.2348(5) 0.051(2) Uani 1 d . .
H123 H 0.1042(8) 0.4725(7) 0.1943(5) 0.061 Uiso 1 calc R .
C124 C 0.0689(9) 0.4680(8) 0.2777(6) 0.064(3) Uani 1 d . .
H124 H -0.0059(9) 0.4353(8) 0.2661(6) 0.077 Uiso 1 calc R .
C125 C 0.1107(10) 0.4923(10) 0.3357(6) 0.076(4) Uani 1 d . .
H125 H 0.0650(10) 0.4765(10) 0.3641(6) 0.091 Uiso 1 calc R .
C126 C 0.2210(9) 0.5407(9) 0.3541(5) 0.067(3) Uani 1 d . .
H126 H 0.2489(9) 0.5586(9) 0.3947(5) 0.080 Uiso 1 calc R .
B1 B 0.2467(15) 0.1866(13) 0.4121(8) 0.079(4) Uiso 1 d . .
F11 F 0.1483(16) 0.1193(14) 0.3977(8) 0.085(5) Uiso 0.50 d P .
F12 F 0.3151(19) 0.1893(17) 0.4625(10) 0.114(6) Uiso 0.50 d P .
F13 F 0.1729(39) 0.2605(35) 0.4361(21) 0.236(18) Uiso 0.50 d P .
F14 F 0.3506(18) 0.1611(16) 0.3892(9) 0.117(6) Uiso 0.50 d P .
F11' F 0.2766(14) 0.2336(13) 0.4694(7) 0.076(4) Uiso 0.50 d P .
F12' F 0.1868(14) 0.0905(13) 0.4022(7) 0.074(4) Uiso 0.50 d P .
F13' F 0.2673(19) 0.2250(17) 0.3652(10) 0.113(6) Uiso 0.50 d P .
F14' F 0.2189(19) 0.2623(16) 0.3791(10) 0.111(6) Uiso 0.50 d P .
B2 B 0.0787(51) 0.3937(44) 0.0371(26) 0.216(18) Uiso 1 d . .
F21 F 0.0156(16) 0.2881(14) 0.0472(8) 0.298(6) Uiso 1 d . .
F22 F 0.1056(17) 0.4476(16) 0.0794(10) 0.226(8) Uiso 1 d . .
F23 F 0.1688(27) 0.3310(22) 0.0112(13) 0.310(13) Uiso 1 d . .
F24 F 0.0022(28) 0.4092(22) -0.0085(15) 0.334(15) Uiso 1 d . .
OW O 0.8383(17) 0.8903(15) 0.0291(9) 0.182(7) Uiso 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'
Rh Rh -1.1178 0.9187 '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'
P P 0.1023 0.0942 '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'
B B 0.0013 0.0007 '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'
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
C1 Rh1 S1 161.7(2) . . ?
C1 Rh1 P1 96.5(2) . . ?
S1 Rh1 P1 86.75(7) . . ?
C1 Rh1 P2 99.2(2) . . ?
S1 Rh1 P2 98.08(7) . . ?
P1 Rh1 P2 98.70(8) . . ?
C1 Rh1 S2 92.9(2) . . ?
S1 Rh1 S2 78.68(7) . . ?
P1 Rh1 S2 159.14(7) . . ?
P2 Rh1 S2 98.07(8) . . ?
C1 Rh1 Rh2 106.7(2) . . ?
S1 Rh1 Rh2 55.27(5) . . ?
P1 Rh1 Rh2 106.32(6) . . ?
P2 Rh1 Rh2 141.18(6) . . ?
S2 Rh1 Rh2 52.99(5) . . ?
C2 Rh2 P3 91.0(3) . . ?
C2 Rh2 S2 161.9(3) . . ?
P3 Rh2 S2 87.02(8) . . ?
C2 Rh2 S1 97.2(3) . . ?
P3 Rh2 S1 158.88(7) . . ?
S2 Rh2 S1 79.16(8) . . ?
C2 Rh2 P4 98.3(3) . . ?
P3 Rh2 P4 105.13(8) . . ?
S2 Rh2 P4 99.54(7) . . ?
S1 Rh2 P4 92.96(8) . . ?
C2 Rh2 Rh1 107.6(3) . . ?
P3 Rh2 Rh1 105.98(6) . . ?
S2 Rh2 Rh1 56.09(5) . . ?
S1 Rh2 Rh1 52.97(6) . . ?
P4 Rh2 Rh1 138.71(6) . . ?
C12 S1 Rh1 106.7(3) . . ?
C12 S1 Rh2 111.2(3) . . ?
Rh1 S1 Rh2 71.76(6) . . ?
C11 P1 C21 104.6(4) . . ?
C11 P1 C31 105.0(4) . . ?
C21 P1 C31 102.6(4) . . ?
C11 P1 Rh1 106.1(3) . . ?
C21 P1 Rh1 116.3(3) . . ?
C31 P1 Rh1 120.7(2) . . ?
C81 P2 C61 101.9(4) . . ?
C81 P2 C71 104.7(4) . . ?
C61 P2 C71 106.2(4) . . ?
C81 P2 Rh1 119.3(3) . . ?
C61 P2 Rh1 108.0(3) . . ?
C71 P2 Rh1 115.2(3) . . ?
C42 S2 Rh2 105.4(3) . . ?
C42 S2 Rh1 107.4(2) . . ?
Rh2 S2 Rh1 70.92(6) . . ?
C41 P3 C51 105.4(4) . . ?
C41 P3 C91 106.4(4) . . ?
C51 P3 C91 101.7(3) . . ?
C41 P3 Rh2 105.8(3) . . ?
C51 P3 Rh2 117.8(3) . . ?
C91 P3 Rh2 118.6(3) . . ?
C111 P4 C101 105.4(4) . . ?
C111 P4 C121 106.6(4) . . ?
C101 P4 C121 100.4(4) . . ?
C111 P4 Rh2 112.5(3) . . ?
C101 P4 Rh2 111.0(3) . . ?
C121 P4 Rh2 119.5(3) . . ?
O1 C1 Rh1 174.4(7) . . ?
O2 C2 Rh2 176.8(8) . . ?
C12 C11 C16 118.1(8) . . ?
C12 C11 P1 119.1(6) . . ?
C16 C11 P1 122.8(7) . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 S1 121.0(6) . . ?
C13 C12 S1 117.6(7) . . ?
C14 C13 C12 120.0(9) . . ?
C13 C14 C15 119.5(9) . . ?
C16 C15 C14 121.0(9) . . ?
C15 C16 C11 120.0(9) . . ?
C22 C21 C26 118.5(8) . . ?
C22 C21 P1 120.4(7) . . ?
C26 C21 P1 120.7(7) . . ?
C23 C22 C21 120.8(10) . . ?
C24 C23 C22 119.6(10) . . ?
C23 C24 C25 120.8(10) . . ?
C26 C25 C24 119.6(11) . . ?
C25 C26 C21 120.4(11) . . ?
C32 C31 C36 117.9(8) . . ?
C32 C31 P1 123.9(7) . . ?
C36 C31 P1 118.0(6) . . ?
C33 C32 C31 120.7(10) . . ?
C32 C33 C34 121.5(11) . . ?
C35 C34 C33 118.9(9) . . ?
C34 C35 C36 120.9(11) . . ?
C35 C36 C31 120.0(10) . . ?
C46 C41 C42 118.9(8) . . ?
C46 C41 P3 123.2(7) . . ?
C42 C41 P3 117.7(6) . . ?
C43 C42 C41 120.0(7) . . ?
C43 C42 S2 118.0(6) . . ?
C41 C42 S2 122.0(6) . . ?
C44 C43 C42 120.2(8) . . ?
C43 C44 C45 120.3(8) . . ?
C46 C45 C44 119.3(9) . . ?
C45 C46 C41 121.1(9) . . ?
C56 C51 C52 119.8(8) . . ?
C56 C51 P3 118.2(6) . . ?
C52 C51 P3 121.9(7) . . ?
C53 C52 C51 118.7(9) . . ?
C54 C53 C52 120.5(9) . . ?
C55 C54 C53 120.7(9) . . ?
C54 C55 C56 119.4(10) . . ?
C51 C56 C55 120.9(9) . . ?
C66 C61 C62 120.5(9) . . ?
C66 C61 P2 118.7(7) . . ?
C62 C61 P2 120.7(7) . . ?
C63 C62 C61 117.9(11) . . ?
C64 C63 C62 120.4(12) . . ?
C63 C64 C65 121.6(10) . . ?
C64 C65 C66 119.3(13) . . ?
C61 C66 C65 120.2(12) . . ?
C76 C71 C72 118.4(8) . . ?
C76 C71 P2 121.3(6) . . ?
C72 C71 P2 120.3(7) . . ?
C73 C72 C71 119.7(10) . . ?
C74 C73 C72 121.4(10) . . ?
C73 C74 C75 119.8(10) . . ?
C74 C75 C76 119.9(11) . . ?
C71 C76 C75 120.7(9) . . ?
C82 C81 C86 119.7(9) . . ?
C82 C81 P2 121.8(7) . . ?
C86 C81 P2 118.4(7) . . ?
C81 C82 C83 119.7(10) . . ?
C84 C83 C82 120.7(11) . . ?
C83 C84 C85 120.6(10) . . ?
C84 C85 C86 119.9(11) . . ?
C81 C86 C85 119.4(10) . . ?
C92 C91 C96 119.2(8) . . ?
C92 C91 P3 120.8(6) . . ?
C96 C91 P3 120.0(6) . . ?
C91 C92 C93 121.2(9) . . ?
C94 C93 C92 119.9(9) . . ?
C95 C94 C93 119.0(9) . . ?
C94 C95 C96 122.7(10) . . ?
C91 C96 C95 118.0(9) . . ?
C106 C101 C102 119.9(8) . . ?
C106 C101 P4 123.6(7) . . ?
C102 C101 P4 116.5(7) . . ?
C103 C102 C101 119.0(10) . . ?
C102 C103 C104 119.9(11) . . ?
C105 C104 C103 120.7(10) . . ?
C104 C105 C106 121.6(11) . . ?
C101 C106 C105 118.9(10) . . ?
C116 C111 C112 119.5(8) . . ?
C116 C111 P4 118.4(6) . . ?
C112 C111 P4 122.1(7) . . ?
C113 C112 C111 119.6(10) . . ?
C114 C113 C112 120.4(10) . . ?
C113 C114 C115 120.3(10) . . ?
C116 C115 C114 120.2(10) . . ?
C115 C116 C111 119.9(9) . . ?
C122 C121 C126 117.2(8) . . ?
C122 C121 P4 123.4(6) . . ?
C126 C121 P4 119.4(7) . . ?
C121 C122 C123 122.5(9) . . ?
C124 C123 C122 118.0(9) . . ?
C125 C124 C123 121.4(9) . . ?
C124 C125 C126 120.5(11) . . ?
C125 C126 C121 120.5(11) . . ?
F13' B1 F12 128.9(20) . . ?
F13' B1 F11 108.9(17) . . ?
F12 B1 F11 120.5(18) . . ?
F13' B1 F11' 125.5(18) . . ?
F12 B1 F11' 35.6(11) . . ?
F11 B1 F11' 118.5(16) . . ?
F13' B1 F12' 116.4(18) . . ?
F12 B1 F12' 103.2(17) . . ?
F11 B1 F12' 27.3(9) . . ?
F11' B1 F12' 118.1(16) . . ?
F13' B1 F14' 37.9(12) . . ?
F12 B1 F14' 131.9(19) . . ?
F11 B1 F14' 101.0(16) . . ?
F11' B1 F14' 104.9(17) . . ?
F12' B1 F14' 123.9(17) . . ?
F13' B1 F14 65.1(15) . . ?
F12 B1 F14 79.7(16) . . ?
F11 B1 F14 119.3(17) . . ?
F11' B1 F14 108.7(16) . . ?
F12' B1 F14 97.3(15) . . ?
F14' B1 F14 101.4(17) . . ?
F13' B1 F13 98.7(23) . . ?
F12 B1 F13 96.8(22) . . ?
F11 B1 F13 85.9(21) . . ?
F11' B1 F13 61.6(19) . . ?
F12' B1 F13 109.7(23) . . ?
F14' B1 F13 61.0(19) . . ?
F14 B1 F13 152.9(24) . . ?
F12' F11 B1 77.6(26) . . ?
F11' F12 B1 75.2(23) . . ?
F14' F13 F11' 95.2(29) . . ?
F14' F13 B1 55.7(20) . . ?
F11' F13 B1 53.8(19) . . ?
B1 F14 F13' 51.5(12) . . ?
F12 F11' B1 69.3(21) . . ?
F12 F11' F13 133.0(30) . . ?
B1 F11' F13 64.6(20) . . ?
F11 F12' B1 75.1(26) . . ?
F14' F13' B1 77.8(24) . . ?
F14' F13' F14 137.4(29) . . ?
B1 F13' F14 63.3(15) . . ?
F13' F14' B1 64.4(22) . . ?
F13' F14' F13 127.4(33) . . ?
B1 F14' F13 63.3(21) . . ?
F22 B2 F24 123.5(58) . . ?
F22 B2 F21 112.9(48) . . ?
F24 B2 F21 97.7(41) . . ?
F22 B2 F23 119.3(52) . . ?
F24 B2 F23 109.0(45) . . ?
F21 B2 F23 85.3(34) . . ?
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
Rh1 C1 1.933(9) . ?
Rh1 S1 2.309(2) . ?
Rh1 P1 2.320(2) . ?
Rh1 P2 2.395(2) . ?
Rh1 S2 2.412(2) . ?
Rh1 Rh2 2.746(2) . ?
Rh2 C2 1.886(9) . ?
Rh2 P3 2.320(2) . ?
Rh2 S2 2.321(2) . ?
Rh2 S1 2.376(2) . ?
Rh2 P4 2.440(2) . ?
S1 C12 1.777(8) . ?
P1 C11 1.816(8) . ?
P1 C21 1.828(8) . ?
P1 C31 1.840(8) . ?
P2 C81 1.833(9) . ?
P2 C61 1.833(8) . ?
P2 C71 1.836(8) . ?
S2 C42 1.784(8) . ?
P3 C41 1.815(8) . ?
P3 C51 1.816(8) . ?
P3 C91 1.829(8) . ?
P4 C111 1.814(8) . ?
P4 C101 1.830(8) . ?
P4 C121 1.830(8) . ?
C1 O1 1.090(10) . ?
C2 O2 1.136(11) . ?
C11 C12 1.376(12) . ?
C11 C16 1.417(12) . ?
C12 C13 1.388(12) . ?
C13 C14 1.374(14) . ?
C14 C15 1.38(2) . ?
C15 C16 1.370(14) . ?
C21 C22 1.393(13) . ?
C21 C26 1.408(14) . ?
C22 C23 1.374(13) . ?
C23 C24 1.37(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.367(14) . ?
C31 C32 1.365(12) . ?
C31 C36 1.404(12) . ?
C32 C33 1.364(14) . ?
C33 C34 1.36(2) . ?
C34 C35 1.36(2) . ?
C35 C36 1.371(13) . ?
C41 C46 1.378(12) . ?
C41 C42 1.394(11) . ?
C42 C43 1.390(11) . ?
C43 C44 1.360(13) . ?
C44 C45 1.397(15) . ?
C45 C46 1.375(14) . ?
C51 C56 1.369(12) . ?
C51 C52 1.400(12) . ?
C52 C53 1.391(13) . ?
C53 C54 1.38(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.392(12) . ?
C61 C66 1.333(14) . ?
C61 C62 1.403(13) . ?
C62 C63 1.393(14) . ?
C63 C64 1.33(2) . ?
C64 C65 1.35(2) . ?
C65 C66 1.39(2) . ?
C71 C76 1.383(13) . ?
C71 C72 1.396(12) . ?
C72 C73 1.392(15) . ?
C73 C74 1.34(2) . ?
C74 C75 1.38(2) . ?
C75 C76 1.388(14) . ?
C81 C82 1.369(13) . ?
C81 C86 1.393(12) . ?
C82 C83 1.396(13) . ?
C83 C84 1.34(2) . ?
C84 C85 1.38(2) . ?
C85 C86 1.388(15) . ?
C91 C92 1.371(12) . ?
C91 C96 1.388(12) . ?
C92 C93 1.386(13) . ?
C93 C94 1.365(15) . ?
C94 C95 1.35(2) . ?
C95 C96 1.394(14) . ?
C101 C106 1.383(13) . ?
C101 C102 1.410(13) . ?
C102 C103 1.392(15) . ?
C103 C104 1.40(2) . ?
C104 C105 1.32(2) . ?
C105 C106 1.408(14) . ?
C111 C116 1.394(13) . ?
C111 C112 1.400(12) . ?
C112 C113 1.380(14) . ?
C113 C114 1.37(2) . ?
C114 C115 1.39(2) . ?
C115 C116 1.372(14) . ?
C121 C122 1.360(12) . ?
C121 C126 1.392(13) . ?
C122 C123 1.381(12) . ?
C123 C124 1.37(2) . ?
C124 C125 1.33(2) . ?
C125 C126 1.37(2) . ?
B1 F13' 1.29(3) . ?
B1 F12 1.31(2) . ?
B1 F11 1.36(2) . ?
B1 F11' 1.35(2) . ?
B1 F12' 1.38(2) . ?
B1 F14' 1.40(3) . ?
B1 F14 1.47(3) . ?
B1 F13 1.51(5) . ?
F11 F12' 0.65(2) . ?
F12 F11' 0.81(2) . ?
F13 F14' 1.48(4) . ?
F13 F11' 1.47(4) . ?
F14 F13' 1.50(3) . ?
F13' F14' 0.88(3) . ?
B2 F22 1.11(5) . ?
B2 F24 1.34(5) . ?
B2 F21 1.59(5) . ?
B2 F23 1.58(5) . ?
