#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016243.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_7016243
loop_
_publ_author_name
'Dallanegra, Romaeo'
'Pilgrim, Ben S.'
'Chaplin, Adrian B.'
'Donohoe, Timothy J.'
'Weller, Andrew S.'
_publ_section_title
;
 Dehydrogenation of cyclic thioethers bound to a [Rh(diphosphine)](+)
 fragment.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6626
_journal_page_last               6628
_journal_paper_doi               10.1039/c1dt10503e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C37 H42 P2 Rh S, C32 H12 B F24'
_chemical_formula_sum            'C69 H54 B F24 P2 Rh S'
_chemical_formula_weight         1546.84
_chemical_melting_point          ?
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   22.6994(2)
_cell_length_b                   17.48010(10)
_cell_length_c                   18.62650(10)
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     7390.77(9)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14554
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6836 Friedel pairs'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         14554
_refine_ls_number_restraints     1093
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+2.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                12913
_reflns_number_total             14554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10503e.txt
_cod_data_source_block           134abc09a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7016243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_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
Rh1 Rh 0.611661(11) 0.224522(14) 0.21898(13) 0.03596(9) Uani 1 1 d . A .
P1 P 0.70033(4) 0.17796(6) 0.18533(14) 0.0391(2) Uani 1 1 d . . .
P2 P 0.56660(4) 0.14955(6) 0.13326(14) 0.0395(2) Uani 1 1 d . . .
S1 S 0.52101(5) 0.27872(6) 0.25903(14) 0.0450(2) Uani 1 1 d . . .
C1 C 0.5565(2) 0.3286(3) 0.3334(3) 0.0523(10) Uani 1 1 d . A .
H1 H 0.5286 0.3598 0.3630 0.063 Uiso 1 1 calc R . .
C2 C 0.6087(2) 0.3744(3) 0.3046(3) 0.0528(11) Uani 1 1 d . . .
H2A H 0.5983 0.4023 0.2601 0.063 Uiso 1 1 calc R A .
H2B H 0.6235 0.4113 0.3407 0.063 Uiso 1 1 calc R . .
C3 C 0.6535(2) 0.3117(2) 0.2899(3) 0.0480(10) Uani 1 1 d . A .
H3 H 0.6957 0.3258 0.2821 0.058 Uiso 1 1 calc R . .
C4 C 0.6401(2) 0.2480(3) 0.3305(3) 0.0507(11) Uani 1 1 d . . .
H4 H 0.6730 0.2172 0.3516 0.061 Uiso 1 1 calc R A .
C5 C 0.5861(3) 0.2639(3) 0.3755(3) 0.0567(12) Uani 1 1 d . A .
H5A H 0.5969 0.2805 0.4246 0.068 Uiso 1 1 calc R . .
H5B H 0.5603 0.2183 0.3785 0.068 Uiso 1 1 calc R . .
C6 C 0.4959(2) 0.3568(3) 0.2020(3) 0.0533(9) Uani 0.57(2) 1 d PDU A 1
H6 H 0.5293 0.3794 0.1742 0.064 Uiso 0.57(2) 1 calc PR A 1
C7 C 0.4647(4) 0.4175(5) 0.2460(4) 0.0571(17) Uani 0.57(2) 1 d PDU A 1
H7A H 0.4931 0.4557 0.2646 0.069 Uiso 0.57(2) 1 calc PR A 1
H7B H 0.4433 0.3943 0.2869 0.069 Uiso 0.57(2) 1 calc PR A 1
C8 C 0.4220(4) 0.4538(5) 0.1926(7) 0.066(2) Uani 0.57(2) 1 d PDU A 1
H8A H 0.3862 0.4723 0.2175 0.079 Uiso 0.57(2) 1 calc PR A 1
H8B H 0.4408 0.4975 0.1676 0.079 Uiso 0.57(2) 1 calc PR A 1
C9 C 0.4069(5) 0.3923(6) 0.1409(7) 0.064(2) Uani 0.57(2) 1 d PDU A 1
H9A H 0.4106 0.4118 0.0912 0.077 Uiso 0.57(2) 1 calc PR A 1
H9B H 0.3657 0.3757 0.1484 0.077 Uiso 0.57(2) 1 calc PR A 1
C10 C 0.4474(4) 0.3258(5) 0.1511(5) 0.0563(18) Uani 0.57(2) 1 d PDU A 1
H10A H 0.4645 0.3093 0.1047 0.068 Uiso 0.57(2) 1 calc PR A 1
H10B H 0.4264 0.2821 0.1732 0.068 Uiso 0.57(2) 1 calc PR A 1
C106 C 0.4959(2) 0.3568(3) 0.2020(3) 0.0533(9) Uani 0.43(2) 1 d PDU A 2
H106 H 0.5316 0.3822 0.1816 0.064 Uiso 0.43(2) 1 calc PR A 2
C107 C 0.4582(5) 0.4186(5) 0.2358(4) 0.0578(19) Uani 0.43(2) 1 d PDU A 2
H10C H 0.4827 0.4557 0.2626 0.069 Uiso 0.43(2) 1 calc PR A 2
H10D H 0.4287 0.3962 0.2688 0.069 Uiso 0.43(2) 1 calc PR A 2
C108 C 0.4282(6) 0.4568(6) 0.1717(8) 0.066(2) Uani 0.43(2) 1 d PDU A 2
H10E H 0.3884 0.4750 0.1849 0.079 Uiso 0.43(2) 1 calc PR A 2
H10F H 0.4517 0.5010 0.1547 0.079 Uiso 0.43(2) 1 calc PR A 2
C109 C 0.4246(7) 0.3972(7) 0.1152(7) 0.063(2) Uani 0.43(2) 1 d PDU A 2
H10G H 0.4410 0.4172 0.0697 0.076 Uiso 0.43(2) 1 calc PR A 2
H10H H 0.3828 0.3833 0.1068 0.076 Uiso 0.43(2) 1 calc PR A 2
C110 C 0.4582(6) 0.3279(5) 0.1380(6) 0.058(2) Uani 0.43(2) 1 d PDU A 2
H11A H 0.4836 0.3089 0.0986 0.069 Uiso 0.43(2) 1 calc PR A 2
H11B H 0.4313 0.2865 0.1532 0.069 Uiso 0.43(2) 1 calc PR A 2
C11 C 0.70357(19) 0.0758(2) 0.1622(3) 0.0511(10) Uani 1 1 d . . .
H11C H 0.7447 0.0626 0.1495 0.061 Uiso 1 1 calc R . .
H11D H 0.6927 0.0455 0.2051 0.061 Uiso 1 1 calc R . .
C12 C 0.6631(2) 0.0526(3) 0.0997(3) 0.0550(11) Uani 1 1 d . . .
H12A H 0.6696 0.0879 0.0589 0.066 Uiso 1 1 calc R . .
H12B H 0.6737 0.0004 0.0836 0.066 Uiso 1 1 calc R . .
C13 C 0.5986(2) 0.0541(2) 0.1201(3) 0.0504(10) Uani 1 1 d . . .
H13A H 0.5935 0.0245 0.1651 0.061 Uiso 1 1 calc R . .
H13B H 0.5759 0.0276 0.0821 0.061 Uiso 1 1 calc R . .
C14 C 0.76090(18) 0.1870(3) 0.2505(3) 0.0451(9) Uani 1 1 d . . .
C15 C 0.7997(2) 0.2479(3) 0.2479(3) 0.0537(10) Uani 1 1 d . . .
H15 H 0.7964 0.2849 0.2107 0.064 Uiso 1 1 calc R . .
C16 C 0.8437(2) 0.2551(3) 0.2996(3) 0.0636(13) Uani 1 1 d . . .
H16 H 0.8699 0.2974 0.2978 0.076 Uiso 1 1 calc R . .
C17 C 0.8494(2) 0.2017(3) 0.3532(3) 0.0639(13) Uani 1 1 d . . .
H17 H 0.8794 0.2073 0.3884 0.077 Uiso 1 1 calc R . .
C18 C 0.8116(2) 0.1399(3) 0.3557(3) 0.0610(12) Uani 1 1 d . . .
H18 H 0.8159 0.1025 0.3923 0.073 Uiso 1 1 calc R . .
C19 C 0.76716(19) 0.1325(3) 0.3043(3) 0.0515(10) Uani 1 1 d . . .
H19 H 0.7411 0.0900 0.3062 0.062 Uiso 1 1 calc R . .
C20 C 0.73050(19) 0.2272(2) 0.1074(3) 0.0469(10) Uani 1 1 d . . .
C21 C 0.7158(2) 0.3019(3) 0.0944(3) 0.0576(11) Uani 1 1 d . . .
H21 H 0.6878 0.3267 0.1243 0.069 Uiso 1 1 calc R . .
C22 C 0.7415(3) 0.3420(4) 0.0378(3) 0.0718(15) Uani 1 1 d . . .
H22 H 0.7311 0.3938 0.0292 0.086 Uiso 1 1 calc R . .
C23 C 0.7818(3) 0.3066(4) -0.0053(3) 0.0757(17) Uani 1 1 d . . .
H23 H 0.8000 0.3342 -0.0433 0.091 Uiso 1 1 calc R . .
C24 C 0.7963(3) 0.2308(4) 0.0060(4) 0.0788(18) Uani 1 1 d . . .
H24 H 0.8239 0.2064 -0.0247 0.095 Uiso 1 1 calc R . .
C25 C 0.7710(2) 0.1905(3) 0.0612(3) 0.0605(12) Uani 1 1 d . . .
H25 H 0.7808 0.1382 0.0684 0.073 Uiso 1 1 calc R . .
C26 C 0.49091(19) 0.1210(2) 0.1534(3) 0.0466(9) Uani 1 1 d . . .
C27 C 0.48008(19) 0.0868(3) 0.2188(3) 0.0554(9) Uani 1 1 d . . .
H27 H 0.5109 0.0830 0.2531 0.067 Uiso 1 1 calc R . .
C28 C 0.4246(2) 0.0580(3) 0.2352(3) 0.0685(14) Uani 1 1 d . . .
H28 H 0.4182 0.0334 0.2800 0.082 Uiso 1 1 calc R . .
C29 C 0.3795(2) 0.0647(3) 0.1875(4) 0.0711(15) Uani 1 1 d . . .
H29 H 0.3418 0.0445 0.1988 0.085 Uiso 1 1 calc R . .
C30 C 0.3887(2) 0.1004(4) 0.1238(4) 0.0724(16) Uani 1 1 d . . .
H30 H 0.3569 0.1062 0.0911 0.087 Uiso 1 1 calc R . .
C31 C 0.4442(2) 0.1287(3) 0.1053(3) 0.0593(12) Uani 1 1 d . . .
H31 H 0.4501 0.1531 0.0603 0.071 Uiso 1 1 calc R . .
C32 C 0.56461(19) 0.1913(3) 0.0438(3) 0.0474(10) Uani 1 1 d . . .
C33 C 0.5523(3) 0.1485(4) -0.0175(3) 0.0695(14) Uani 1 1 d . . .
H33 H 0.5446 0.0953 -0.0130 0.083 Uiso 1 1 calc R . .
C34 C 0.5510(3) 0.1817(4) -0.0841(3) 0.0794(17) Uani 1 1 d . . .
H34 H 0.5426 0.1516 -0.1253 0.095 Uiso 1 1 calc R . .
C35 C 0.5619(3) 0.2575(5) -0.0911(3) 0.0776(18) Uani 1 1 d . . .
H35 H 0.5606 0.2804 -0.1373 0.093 Uiso 1 1 calc R . .
C36 C 0.5746(3) 0.3017(4) -0.0324(3) 0.0715(15) Uani 1 1 d . . .
H36 H 0.5822 0.3548 -0.0379 0.086 Uiso 1 1 calc R . .
C37 C 0.5763(2) 0.2681(3) 0.0356(3) 0.0514(11) Uani 1 1 d . . .
H37 H 0.5856 0.2984 0.0764 0.062 Uiso 1 1 calc R . .
B200 B 0.44136(19) 0.7505(3) 0.1504(3) 0.0405(9) Uani 1 1 d . . .
C201 C 0.49831(17) 0.7520(2) 0.2041(2) 0.0401(9) Uani 1 1 d . . .
C202 C 0.51895(19) 0.6860(2) 0.2376(2) 0.0455(10) Uani 1 1 d . . .
H202 H 0.5037 0.6378 0.2230 0.055 Uiso 1 1 calc R . .
C203 C 0.56118(19) 0.6881(3) 0.2919(3) 0.0519(10) Uani 1 1 d D B .
C204 C 0.5851(2) 0.7569(3) 0.3140(3) 0.0573(12) Uani 1 1 d . B .
H204 H 0.6145 0.7582 0.3503 0.069 Uiso 1 1 calc R . .
C205 C 0.5655(2) 0.8237(3) 0.2823(3) 0.0555(11) Uani 1 1 d D . .
C206 C 0.52316(18) 0.8214(2) 0.2278(3) 0.0471(9) Uani 1 1 d . C .
H206 H 0.5108 0.8679 0.2061 0.057 Uiso 1 1 calc R . .
C207 C 0.5790(2) 0.6166(3) 0.3296(3) 0.0728(15) Uani 1 1 d D . .
F1 F 0.5596(4) 0.5540(3) 0.3055(5) 0.104(3) Uani 0.591(9) 1 d PDU B 1
F2 F 0.6377(2) 0.6110(4) 0.3359(5) 0.097(2) Uani 0.591(9) 1 d PDU B 1
F3 F 0.5632(4) 0.6190(4) 0.4002(3) 0.106(3) Uani 0.591(9) 1 d PDU B 1
F101 F 0.6210(5) 0.6217(6) 0.3736(6) 0.105(4) Uani 0.409(9) 1 d PDU B 2
F102 F 0.5337(4) 0.5813(6) 0.3597(7) 0.109(3) Uani 0.409(9) 1 d PDU B 2
F103 F 0.5956(6) 0.5635(5) 0.2798(5) 0.102(3) Uani 0.409(9) 1 d PDU B 2
C208 C 0.5884(3) 0.9000(4) 0.3065(3) 0.0779(14) Uani 0.871(6) 1 d PDU C 1
F4 F 0.5470(2) 0.9522(2) 0.3132(3) 0.0953(14) Uani 0.871(6) 1 d PDU C 1
F5 F 0.6277(2) 0.9285(3) 0.2607(3) 0.1087(17) Uani 0.871(6) 1 d PDU C 1
F6 F 0.6139(2) 0.8959(2) 0.3713(3) 0.0926(16) Uani 0.871(6) 1 d PDU C 1
C308 C 0.5934(7) 0.8929(7) 0.3153(9) 0.0779(14) Uani 0.129(6) 1 d PDU C 2
F104 F 0.5918(12) 0.9527(7) 0.2718(13) 0.088(4) Uani 0.129(6) 1 d PDU C 2
F105 F 0.6497(7) 0.8813(12) 0.3321(14) 0.075(4) Uani 0.129(6) 1 d PDU C 2
F106 F 0.5672(12) 0.9141(13) 0.3760(11) 0.099(4) Uani 0.129(6) 1 d PDU C 2
C209 C 0.38626(18) 0.7516(3) 0.2074(3) 0.0436(10) Uani 1 1 d . . .
C210 C 0.3626(2) 0.6827(3) 0.2338(2) 0.0504(11) Uani 1 1 d . D .
H210 H 0.3756 0.6358 0.2135 0.060 Uiso 1 1 calc R . .
C211 C 0.3210(2) 0.6806(3) 0.2882(3) 0.0592(12) Uani 1 1 d D . .
C212 C 0.3005(2) 0.7477(3) 0.3192(3) 0.0619(13) Uani 1 1 d . D .
H212 H 0.2716 0.7464 0.3561 0.074 Uiso 1 1 calc R . .
C213 C 0.3234(2) 0.8172(3) 0.2948(3) 0.0566(11) Uani 1 1 d D . .
C214 C 0.36445(19) 0.8186(2) 0.2392(2) 0.0461(10) Uani 1 1 d . D .
H214 H 0.3781 0.8666 0.2222 0.055 Uiso 1 1 calc R . .
C215 C 0.3036(4) 0.6009(5) 0.3132(5) 0.0806(15) Uani 0.527(10) 1 d PDU D 1
F7 F 0.2784(4) 0.5624(5) 0.2586(5) 0.089(3) Uani 0.527(10) 1 d PDU D 1
F8 F 0.3480(4) 0.5589(4) 0.3372(6) 0.106(3) Uani 0.527(10) 1 d PDU D 1
F9 F 0.2645(5) 0.6019(4) 0.3660(5) 0.095(3) Uani 0.527(10) 1 d PDU D 1
C315 C 0.2942(4) 0.6070(5) 0.3143(5) 0.0806(15) Uani 0.473(10) 1 d PDU D 2
F107 F 0.3211(5) 0.5828(6) 0.3729(5) 0.106(3) Uani 0.473(10) 1 d PDU D 2
F108 F 0.2374(3) 0.6154(5) 0.3307(6) 0.090(3) Uani 0.473(10) 1 d PDU D 2
F109 F 0.2989(5) 0.5516(4) 0.2656(6) 0.090(3) Uani 0.473(10) 1 d PDU D 2
C216 C 0.3040(2) 0.8901(3) 0.3304(3) 0.0719(15) Uani 1 1 d D D .
F10 F 0.2770(3) 0.9368(3) 0.2826(4) 0.109(2) Uani 0.665(7) 1 d PDU D 1
F11 F 0.3500(2) 0.9346(3) 0.3485(4) 0.0894(19) Uani 0.665(7) 1 d PDU D 1
F12 F 0.2704(3) 0.8838(4) 0.3837(4) 0.107(2) Uani 0.665(7) 1 d PDU D 1
F110 F 0.3237(6) 0.8919(7) 0.3980(5) 0.105(4) Uani 0.335(7) 1 d PDU D 2
F111 F 0.2457(3) 0.8895(6) 0.3400(7) 0.096(4) Uani 0.335(7) 1 d PDU D 2
F112 F 0.3179(6) 0.9513(4) 0.2994(7) 0.098(3) Uani 0.335(7) 1 d PDU D 2
C217 C 0.43967(17) 0.6747(2) 0.0984(2) 0.0395(8) Uani 1 1 d . . .
C218 C 0.49023(19) 0.6409(2) 0.0712(3) 0.0444(9) Uani 1 1 d . . .
H218 H 0.5275 0.6592 0.0867 0.053 Uiso 1 1 calc R . .
C219 C 0.4882(2) 0.5810(3) 0.0218(3) 0.0498(10) Uani 1 1 d . . .
C220 C 0.4349(2) 0.5519(3) -0.0015(3) 0.0484(10) Uani 1 1 d . . .
H220 H 0.4335 0.5106 -0.0346 0.058 Uiso 1 1 calc R . .
C221 C 0.38434(19) 0.5843(2) 0.0243(2) 0.0463(10) Uani 1 1 d D E .
C222 C 0.38615(18) 0.6453(3) 0.0726(3) 0.0427(9) Uani 1 1 d . . .
H222 H 0.3502 0.6676 0.0884 0.051 Uiso 1 1 calc R . .
C223 C 0.5452(2) 0.5475(3) -0.0056(3) 0.0633(12) Uani 1 1 d . . .
F13 F 0.56437(17) 0.4918(3) 0.0368(3) 0.1022(13) Uani 1 1 d U . .
F14 F 0.58863(18) 0.5952(3) -0.0075(3) 0.1093(15) Uani 1 1 d U . .
F15 F 0.53992(19) 0.5158(3) -0.0692(3) 0.1124(15) Uani 1 1 d U . .
C224 C 0.3255(2) 0.5544(3) 0.0019(2) 0.0614(13) Uani 1 1 d D . .
F16 F 0.3288(3) 0.5016(8) -0.0499(7) 0.085(3) Uani 0.64(3) 1 d PDU E 1
F17 F 0.2913(4) 0.6100(5) -0.0257(9) 0.084(3) Uani 0.64(3) 1 d PDU E 1
F18 F 0.2958(4) 0.5238(9) 0.0559(4) 0.080(2) Uani 0.64(3) 1 d PDU E 1
F116 F 0.2870(5) 0.5520(14) 0.0567(6) 0.075(4) Uani 0.36(3) 1 d PDU E 2
F117 F 0.3278(5) 0.4824(7) -0.0228(14) 0.088(4) Uani 0.36(3) 1 d PDU E 2
F118 F 0.2996(6) 0.5962(11) -0.0484(10) 0.078(4) Uani 0.36(3) 1 d PDU E 2
C225 C 0.44152(17) 0.8208(2) 0.0923(2) 0.0400(8) Uani 1 1 d . . .
C226 C 0.49369(18) 0.8398(2) 0.0563(2) 0.0412(8) Uani 1 1 d . . .
H226 H 0.5297 0.8180 0.0722 0.049 Uiso 1 1 calc R . .
C227 C 0.4944(2) 0.8894(2) -0.0015(3) 0.0480(10) Uani 1 1 d . . .
C228 C 0.4432(2) 0.9226(3) -0.0269(3) 0.0553(11) Uani 1 1 d . . .
H228 H 0.4436 0.9565 -0.0667 0.066 Uiso 1 1 calc R . .
C229 C 0.3912(2) 0.9043(3) 0.0081(3) 0.0567(12) Uani 1 1 d D F .
C230 C 0.39018(19) 0.8544(3) 0.0655(3) 0.0470(10) Uani 1 1 d . . .
H230 H 0.3535 0.8427 0.0874 0.056 Uiso 1 1 calc R . .
C231 C 0.5502(3) 0.9014(3) -0.0426(3) 0.0611(13) Uani 1 1 d . . .
F19 F 0.55953(18) 0.8480(2) -0.0912(3) 0.0966(13) Uani 1 1 d U . .
F20 F 0.59698(18) 0.9033(3) -0.0015(3) 0.1115(15) Uani 1 1 d U . .
F21 F 0.5522(2) 0.9669(2) -0.0769(3) 0.1127(15) Uani 1 1 d U . .
C232 C 0.3335(3) 0.9339(3) -0.0205(3) 0.0833(19) Uani 1 1 d D . .
F22 F 0.2872(3) 0.8913(7) -0.0146(6) 0.102(4) Uani 0.514(12) 1 d PDU F 1
F23 F 0.3224(4) 1.0053(5) -0.0023(6) 0.112(3) Uani 0.514(12) 1 d PDU F 1
F24 F 0.3398(3) 0.9437(5) -0.0957(3) 0.080(2) Uani 0.514(12) 1 d PDU F 1
F122 F 0.2952(3) 0.8757(5) -0.0343(6) 0.077(3) Uani 0.486(12) 1 d PDU F 2
F123 F 0.3023(3) 0.9702(6) 0.0350(5) 0.094(3) Uani 0.486(12) 1 d PDU F 2
F124 F 0.3326(5) 0.9790(7) -0.0737(6) 0.129(4) Uani 0.486(12) 1 d PDU F 2
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'
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'
Rh Rh -1.1178 0.9187 '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
C4 Rh1 C3 36.17(17) . . ?
C4 Rh1 P1 93.83(13) . . ?
C3 Rh1 P1 91.80(12) . . ?
C4 Rh1 P2 152.23(13) . . ?
C3 Rh1 P2 171.21(12) . . ?
P1 Rh1 P2 89.91(4) . . ?
C4 Rh1 S1 83.39(13) . . ?
C3 Rh1 S1 84.86(12) . . ?
P1 Rh1 S1 176.65(4) . . ?
P2 Rh1 S1 93.42(4) . . ?
C20 P1 C11 104.9(2) . . ?
C20 P1 C14 101.8(2) . . ?
C11 P1 C14 102.0(2) . . ?
C20 P1 Rh1 112.69(15) . . ?
C11 P1 Rh1 116.77(15) . . ?
C14 P1 Rh1 116.83(14) . . ?
C32 P2 C26 105.9(2) . . ?
C32 P2 C13 104.6(2) . . ?
C26 P2 C13 98.6(2) . . ?
C32 P2 Rh1 114.68(16) . . ?
C26 P2 Rh1 115.50(14) . . ?
C13 P2 Rh1 115.70(15) . . ?
C6 S1 C1 102.9(2) . . ?
C6 S1 Rh1 112.67(15) . . ?
C1 S1 Rh1 92.67(15) . . ?
C2 C1 C5 103.1(4) . . ?
C2 C1 S1 109.0(3) . . ?
C5 C1 S1 103.3(3) . . ?
C3 C2 C1 101.8(4) . . ?
C4 C3 C2 109.7(4) . . ?
C4 C3 Rh1 71.3(2) . . ?
C2 C3 Rh1 108.4(3) . . ?
C3 C4 C5 109.5(4) . . ?
C3 C4 Rh1 72.5(3) . . ?
C5 C4 Rh1 108.5(3) . . ?
C4 C5 C1 102.1(4) . . ?
C7 C6 C10 104.1(4) . . ?
C7 C6 S1 110.8(4) . . ?
C10 C6 S1 108.5(4) . . ?
C6 C7 C8 103.6(5) . . ?
C9 C8 C7 105.5(5) . . ?
C8 C9 C10 109.9(6) . . ?
C9 C10 C6 104.0(5) . . ?
C109 C108 C107 105.8(5) . . ?
C108 C109 C110 109.8(6) . . ?
C12 C11 P1 114.2(3) . . ?
C13 C12 C11 112.6(4) . . ?
C12 C13 P2 115.6(3) . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 P1 121.2(3) . . ?
C19 C14 P1 119.5(3) . . ?
C14 C15 C16 120.1(5) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C18 119.9(5) . . ?
C17 C18 C19 119.9(5) . . ?
C14 C19 C18 120.2(4) . . ?
C21 C20 C25 118.9(4) . . ?
C21 C20 P1 120.0(4) . . ?
C25 C20 P1 121.0(4) . . ?
C20 C21 C22 120.8(5) . . ?
C23 C22 C21 119.8(6) . . ?
C22 C23 C24 120.3(5) . . ?
C25 C24 C23 120.5(6) . . ?
C24 C25 C20 119.7(6) . . ?
C27 C26 C31 118.3(4) . . ?
C27 C26 P2 117.8(3) . . ?
C31 C26 P2 123.8(4) . . ?
C26 C27 C28 120.8(5) . . ?
C29 C28 C27 120.5(6) . . ?
C30 C29 C28 119.6(5) . . ?
C29 C30 C31 121.2(5) . . ?
C26 C31 C30 119.5(5) . . ?
C37 C32 C33 118.1(4) . . ?
C37 C32 P2 119.2(3) . . ?
C33 C32 P2 122.7(4) . . ?
C34 C33 C32 121.3(6) . . ?
C35 C34 C33 119.8(6) . . ?
C34 C35 C36 121.0(5) . . ?
C35 C36 C37 119.5(6) . . ?
C32 C37 C36 120.4(5) . . ?
C201 B200 C225 113.0(3) . . ?
C201 B200 C209 101.9(3) . . ?
C225 B200 C209 114.9(4) . . ?
C201 B200 C217 113.1(3) . . ?
C225 B200 C217 102.4(3) . . ?
C209 B200 C217 111.9(3) . . ?
C202 C201 C206 116.0(4) . . ?
C202 C201 B200 121.8(4) . . ?
C206 C201 B200 121.5(4) . . ?
C201 C202 C203 122.3(4) . . ?
C204 C203 C202 120.6(4) . . ?
C204 C203 C207 118.9(4) . . ?
C202 C203 C207 120.4(4) . . ?
C203 C204 C205 118.8(4) . . ?
C204 C205 C206 120.4(4) . . ?
C204 C205 C308 111.8(7) . . ?
C206 C205 C308 127.8(7) . . ?
C204 C205 C208 120.7(4) . . ?
C206 C205 C208 118.9(4) . . ?
C308 C205 C208 9.0(7) . . ?
C205 C206 C201 121.8(4) . . ?
F101 C207 F1 123.7(7) . . ?
F101 C207 F102 110.2(6) . . ?
F1 C207 F102 58.4(6) . . ?
F101 C207 F2 36.5(6) . . ?
F1 C207 F2 108.2(5) . . ?
F102 C207 F2 134.4(6) . . ?
F101 C207 F3 64.5(6) . . ?
F1 C207 F3 106.2(6) . . ?
F102 C207 F3 53.3(6) . . ?
F2 C207 F3 100.2(5) . . ?
F101 C207 F103 106.3(6) . . ?
F1 C207 F103 42.7(5) . . ?
F102 C207 F103 100.7(6) . . ?
F2 C207 F103 74.6(6) . . ?
F3 C207 F103 138.5(6) . . ?
F101 C207 C203 116.9(6) . . ?
F1 C207 C203 117.8(5) . . ?
F102 C207 C203 112.4(5) . . ?
F2 C207 C203 111.9(4) . . ?
F3 C207 C203 111.0(4) . . ?
F103 C207 C203 109.0(5) . . ?
F4 C208 F5 106.2(5) . . ?
F4 C208 F6 105.0(5) . . ?
F5 C208 F6 107.9(5) . . ?
F4 C208 C205 113.4(5) . . ?
F5 C208 C205 111.9(5) . . ?
F6 C208 C205 111.9(4) . . ?
F104 C308 F106 106.8(9) . . ?
F104 C308 F105 106.9(9) . . ?
F106 C308 F105 105.8(9) . . ?
F104 C308 C205 112.0(8) . . ?
F106 C308 C205 112.6(9) . . ?
F105 C308 C205 112.3(8) . . ?
C214 C209 C210 115.7(4) . . ?
C214 C209 B200 123.5(4) . . ?
C210 C209 B200 120.5(4) . . ?
C211 C210 C209 122.5(4) . . ?
C210 C211 C212 120.7(4) . . ?
C210 C211 C315 122.3(5) . . ?
C212 C211 C315 116.9(5) . . ?
C210 C211 C215 115.1(5) . . ?
C212 C211 C215 124.1(5) . . ?
C315 C211 C215 9.1(5) . . ?
C211 C212 C213 118.3(4) . . ?
C214 C213 C212 120.4(5) . . ?
C214 C213 C216 120.6(4) . . ?
C212 C213 C216 119.0(4) . . ?
C213 C214 C209 122.3(4) . . ?
F8 C215 F9 105.5(7) . . ?
F8 C215 F7 107.5(7) . . ?
F9 C215 F7 106.4(7) . . ?
F8 C215 C211 114.4(6) . . ?
F9 C215 C211 112.9(6) . . ?
F7 C215 C211 109.7(6) . . ?
F107 C315 F109 107.1(7) . . ?
F107 C315 F108 107.1(7) . . ?
F109 C315 F108 108.3(7) . . ?
F107 C315 C211 110.8(6) . . ?
F109 C315 C211 111.7(7) . . ?
F108 C315 C211 111.8(6) . . ?
F112 C216 F12 126.2(7) . . ?
F112 C216 F110 109.2(7) . . ?
F12 C216 F110 57.4(6) . . ?
F112 C216 F111 108.5(7) . . ?
F12 C216 F111 45.0(5) . . ?
F110 C216 F111 101.9(6) . . ?
F112 C216 F11 55.1(7) . . ?
F12 C216 F11 108.9(5) . . ?
F110 C216 F11 59.4(6) . . ?
F111 C216 F11 137.8(7) . . ?
F112 C216 F10 45.5(6) . . ?
F12 C216 F10 107.3(5) . . ?
F110 C216 F10 139.2(7) . . ?
F111 C216 F10 69.2(6) . . ?
F11 C216 F10 99.7(5) . . ?
F112 C216 C213 116.5(5) . . ?
F12 C216 C213 116.9(5) . . ?
F110 C216 C213 109.7(5) . . ?
F111 C216 C213 110.0(5) . . ?
F11 C216 C213 111.9(4) . . ?
F10 C216 C213 110.7(4) . . ?
C218 C217 C222 115.9(4) . . ?
C218 C217 B200 122.6(4) . . ?
C222 C217 B200 121.1(3) . . ?
C217 C218 C219 122.2(4) . . ?
C220 C219 C218 120.8(4) . . ?
C220 C219 C223 120.1(4) . . ?
C218 C219 C223 119.1(4) . . ?
C221 C220 C219 118.2(4) . . ?
C220 C221 C222 121.2(4) . . ?
C220 C221 C224 120.5(4) . . ?
C222 C221 C224 118.3(4) . . ?
C221 C222 C217 121.7(4) . . ?
F14 C223 F15 108.4(5) . . ?
F14 C223 F13 103.8(5) . . ?
F15 C223 F13 104.9(5) . . ?
F14 C223 C219 114.4(4) . . ?
F15 C223 C219 113.0(5) . . ?
F13 C223 C219 111.5(4) . . ?
F18 C224 F118 122.3(8) . . ?
F18 C224 F16 107.4(5) . . ?
F118 C224 F16 84.0(8) . . ?
F18 C224 F117 84.4(8) . . ?
F118 C224 F117 106.9(6) . . ?
F16 C224 F117 26.2(7) . . ?
F18 C224 F116 23.0(7) . . ?
F118 C224 F116 105.4(6) . . ?
F16 C224 F116 124.3(7) . . ?
F117 C224 F116 104.9(6) . . ?
F18 C224 F17 106.8(5) . . ?
F118 C224 F17 22.5(8) . . ?
F16 C224 F17 104.7(5) . . ?
F117 C224 F17 124.6(8) . . ?
F116 C224 F17 86.5(8) . . ?
F18 C224 C221 112.6(5) . . ?
F118 C224 C221 113.6(6) . . ?
F16 C224 C221 113.1(5) . . ?
F117 C224 C221 112.9(6) . . ?
F116 C224 C221 112.4(5) . . ?
F17 C224 C221 111.7(5) . . ?
C230 C225 C226 115.8(4) . . ?
C230 C225 B200 123.4(4) . . ?
C226 C225 B200 119.8(4) . . ?
C227 C226 C225 122.1(4) . . ?
C228 C227 C226 121.3(4) . . ?
C228 C227 C231 118.7(4) . . ?
C226 C227 C231 119.8(4) . . ?
C227 C228 C229 117.4(4) . . ?
C230 C229 C228 121.6(4) . . ?
C230 C229 C232 118.5(4) . . ?
C228 C229 C232 119.7(4) . . ?
C229 C230 C225 121.9(4) . . ?
F20 C231 F21 103.6(5) . . ?
F20 C231 F19 106.8(5) . . ?
F21 C231 F19 106.1(4) . . ?
F20 C231 C227 113.1(4) . . ?
F21 C231 C227 113.6(5) . . ?
F19 C231 C227 112.9(4) . . ?
F124 C232 F22 114.4(9) . . ?
F124 C232 F23 67.0(6) . . ?
F22 C232 F23 111.6(7) . . ?
F124 C232 F122 107.9(6) . . ?
F22 C232 F122 21.2(7) . . ?
F23 C232 F122 129.3(7) . . ?
F124 C232 F123 106.7(6) . . ?
F22 C232 F123 77.7(7) . . ?
F23 C232 F123 44.5(5) . . ?
F122 C232 F123 98.9(6) . . ?
F124 C232 F24 32.2(6) . . ?
F22 C232 F24 103.6(6) . . ?
F23 C232 F24 99.2(5) . . ?
F122 C232 F24 88.2(6) . . ?
F123 C232 F24 136.4(6) . . ?
F124 C232 C229 120.3(6) . . ?
F22 C232 C229 118.6(6) . . ?
F23 C232 C229 113.7(5) . . ?
F122 C232 C229 111.4(5) . . ?
F123 C232 C229 109.4(5) . . ?
F24 C232 C229 107.6(5) . . ?
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 C4 2.215(4) . ?
Rh1 C3 2.230(4) . ?
Rh1 P1 2.2597(10) . ?
Rh1 P2 2.3050(10) . ?
Rh1 S1 2.3850(10) . ?
P1 C20 1.821(5) . ?
P1 C11 1.838(4) . ?
P1 C14 1.841(4) . ?
P2 C32 1.819(4) . ?
P2 C26 1.828(4) . ?
P2 C13 1.836(4) . ?
S1 C6 1.822(4) . ?
S1 C1 1.824(5) . ?
C1 C2 1.529(7) . ?
C1 C5 1.531(7) . ?
C2 C3 1.519(6) . ?
C3 C4 1.380(7) . ?
C4 C5 1.511(7) . ?
C6 C7 1.515(7) . ?
C6 C10 1.551(7) . ?
C7 C8 1.528(9) . ?
C8 C9 1.484(10) . ?
C9 C10 1.492(9) . ?
C107 C108 1.527(9) . ?
C108 C109 1.484(10) . ?
C109 C110 1.493(9) . ?
C11 C12 1.538(6) . ?
C12 C13 1.513(6) . ?
C14 C15 1.382(7) . ?
C14 C19 1.391(6) . ?
C15 C16 1.393(7) . ?
C16 C17 1.372(8) . ?
C17 C18 1.380(8) . ?
C18 C19 1.397(7) . ?
C20 C21 1.369(7) . ?
C20 C25 1.414(7) . ?
C21 C22 1.395(7) . ?
C22 C23 1.365(9) . ?
C23 C24 1.380(10) . ?
C24 C25 1.372(8) . ?
C26 C27 1.379(7) . ?
C26 C31 1.394(6) . ?
C27 C28 1.390(7) . ?
C28 C29 1.360(8) . ?
C29 C30 1.357(9) . ?
C30 C31 1.397(8) . ?
C32 C37 1.377(7) . ?
C32 C33 1.393(7) . ?
C33 C34 1.370(9) . ?
C34 C35 1.354(10) . ?
C35 C36 1.369(10) . ?
C36 C37 1.397(7) . ?
B200 C201 1.634(6) . ?
B200 C225 1.638(6) . ?
B200 C209 1.641(6) . ?
B200 C217 1.643(6) . ?
C201 C202 1.394(6) . ?
C201 C206 1.409(6) . ?
C202 C203 1.394(6) . ?
C203 C204 1.382(7) . ?
C203 C207 1.488(7) . ?
C204 C205 1.384(6) . ?
C205 C206 1.398(6) . ?
C205 C308 1.497(12) . ?
C205 C208 1.500(8) . ?
C207 F101 1.261(7) . ?
C207 F1 1.261(6) . ?
C207 F102 1.323(7) . ?
C207 F2 1.341(6) . ?
C207 F3 1.363(6) . ?
C207 F103 1.365(7) . ?
C208 F4 1.317(6) . ?
C208 F5 1.332(6) . ?
C208 F6 1.340(6) . ?
C308 F104 1.323(9) . ?
C308 F106 1.330(9) . ?
C308 F105 1.331(9) . ?
C209 C214 1.403(6) . ?
C209 C210 1.407(6) . ?
C210 C211 1.386(6) . ?
C211 C212 1.387(8) . ?
C211 C315 1.504(10) . ?
C211 C215 1.521(9) . ?
C212 C213 1.398(7) . ?
C213 C214 1.393(6) . ?
C213 C216 1.503(7) . ?
C215 F8 1.324(8) . ?
C215 F9 1.325(7) . ?
C215 F7 1.347(8) . ?
C315 F107 1.319(8) . ?
C315 F109 1.331(8) . ?
C315 F108 1.333(8) . ?
C216 F112 1.255(7) . ?
C216 F12 1.257(6) . ?
C216 F110 1.336(7) . ?
C216 F111 1.337(7) . ?
C216 F11 1.344(6) . ?
C216 F10 1.354(6) . ?
C217 C218 1.386(6) . ?
C217 C222 1.403(6) . ?
C218 C219 1.395(6) . ?
C219 C220 1.382(7) . ?
C219 C223 1.509(7) . ?
C220 C221 1.367(6) . ?
C221 C222 1.396(6) . ?
C221 C224 1.495(7) . ?
C223 F14 1.292(7) . ?
C223 F15 1.313(7) . ?
C223 F13 1.326(7) . ?
C224 F18 1.324(6) . ?
C224 F118 1.326(7) . ?
C224 F16 1.338(6) . ?
C224 F117 1.341(7) . ?
C224 F116 1.343(7) . ?
C224 F17 1.346(6) . ?
C225 C230 1.398(6) . ?
C225 C226 1.400(6) . ?
C226 C227 1.384(6) . ?
C227 C228 1.381(7) . ?
C227 C231 1.493(7) . ?
C228 C229 1.385(7) . ?
C229 C230 1.379(7) . ?
C229 C232 1.506(8) . ?
C231 F20 1.310(7) . ?
C231 F21 1.312(6) . ?
C231 F19 1.318(6) . ?
C232 F124 1.266(7) . ?
C232 F22 1.292(7) . ?
C232 F23 1.318(7) . ?
C232 F122 1.363(7) . ?
C232 F123 1.405(7) . ?
C232 F24 1.417(7) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.190 -0.175 0.122 189 -3 ' '
2 0.810 0.175 0.622 189 -3 ' '
3 0.303 0.096 0.368 21 1 ' '
4 0.310 0.325 0.622 188 -3 ' '
5 0.803 0.405 0.367 20 1 ' '
6 0.690 0.675 0.122 188 -3 ' '
7 0.197 0.595 0.867 20 0 ' '
8 0.697 0.905 0.867 20 0 ' '
