#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:26:23 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706268.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_7706268
loop_
_publ_author_name
'Harringer, Sophia'
'Wernitznig, Debora'
'Gajic, Natalie'
'Diridl, Andreas'
'Wenisch, Dominik'
'Hejl, Michaela'
'Jakupec, Michael A.'
'Theiner, Sarah'
'Koellensperger, Gunda'
'Kandioller, Wolfgang'
'Keppler, Bernhard K.'
_publ_section_title
;
 Introducing N-, P-, and S-donor leaving groups: an
 investigation of the chemical and biological properties of ruthenium,
 rhodium and iridium thiopyridone piano stool complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15693
_journal_page_last               15711
_journal_paper_doi               10.1039/d0dt03165h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'0.5(C23 H35 N4 O P Rh S), 0.5(C23 H34 N4 O P Rh S), F6 P'
_chemical_formula_sum            'C23 H34.5 F6 N4 O P2 Rh S'
_chemical_formula_weight         693.95
_chemical_name_systematic
'[(1,3,5-Triaza-7-phosphaadamantane-\kP)(1,2-Dimethyl-3-oxo-\kO-pyridine-4(1H)-thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)rhodium(III)]hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.318(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.070(3)
_cell_length_b                   9.9943(14)
_cell_length_c                   31.846(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.275
_cell_measurement_theta_min      2.308
_cell_volume                     6617.6(16)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1126 before and 0.0750 after correction. 
The Ratio of minimum to maximum transmission is 0.7733. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         12176
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0891P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6544
_reflns_number_total             12176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03165h2.cif
_cod_data_source_block           soha103a_p21c
_cod_original_cell_volume        6617.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H34.50 F6 N4 O P2 Rh S'
_cod_database_code               7706268
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1A Rh 0.16220(3) 0.10068(6) 0.50094(2) 0.03525(18) Uani 1 1 d . . . . .
S1A S 0.05521(10) 0.0816(2) 0.46482(6) 0.0418(5) Uani 1 1 d . . . . .
P1A P 0.12324(10) 0.25157(19) 0.54425(6) 0.0345(5) Uani 1 1 d . . . . .
O1A O 0.1669(3) 0.2548(5) 0.45739(16) 0.0414(13) Uani 1 1 d . . . . .
N1A N 0.0760(4) 0.3652(7) 0.35851(19) 0.0451(18) Uani 1 1 d . . . . .
N2A N 0.1354(3) 0.4234(6) 0.6125(2) 0.0401(16) Uani 1 1 d . . . . .
N3A N 0.0286(3) 0.3184(6) 0.5910(2) 0.0392(16) Uani 1 1 d . . . . .
N4A N 0.0653(3) 0.4965(6) 0.5463(2) 0.0418(17) Uani 1 1 d . . . . .
C1A C 0.1252(4) 0.3540(9) 0.3924(2) 0.043(2) Uani 1 1 d . . . . .
C2A C 0.1186(4) 0.2653(7) 0.4249(2) 0.0349(18) Uani 1 1 d . . . . .
C3A C 0.0612(4) 0.1909(7) 0.4236(2) 0.0336(18) Uani 1 1 d . . . . .
C4A C 0.0135(4) 0.2074(8) 0.3890(2) 0.041(2) Uani 1 1 d . . . . .
H4A H -0.0257 0.1595 0.3876 0.049 Uiso 1 1 calc R . . . .
C5A C 0.0221(4) 0.2927(9) 0.3564(3) 0.050(2) Uani 1 1 d . . . . .
H5A H -0.0106 0.3002 0.3321 0.059 Uiso 1 1 calc R . . . .
C6A C 0.2606(4) 0.0369(8) 0.5001(3) 0.050(2) Uani 1 1 d . . . . .
C7A C 0.2494(4) 0.0282(9) 0.5420(3) 0.051(2) Uani 1 1 d . . . . .
C8A C 0.1974(5) -0.0633(8) 0.5426(3) 0.046(2) Uani 1 1 d . . . . .
C9A C 0.1793(4) -0.1164(7) 0.5003(2) 0.0390(19) Uani 1 1 d . . . . .
C10A C 0.2171(4) -0.0546(8) 0.4739(2) 0.042(2) Uani 1 1 d . . . . .
C11A C 0.3074(5) 0.1210(11) 0.4835(4) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.2851 0.1789 0.4610 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.3383 0.0643 0.4718 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.3302 0.1764 0.5065 0.118 Uiso 1 1 calc GR . . . .
C12A C 0.2878(5) 0.0937(11) 0.5818(3) 0.080(4) Uani 1 1 d . . . . .
H12A H 0.2997 0.1851 0.5750 0.120 Uiso 1 1 calc GR . . . .
H12B H 0.3269 0.0415 0.5914 0.120 Uiso 1 1 calc GR . . . .
H12C H 0.2614 0.0964 0.6045 0.120 Uiso 1 1 calc GR . . . .
C13A C 0.1704(5) -0.1110(10) 0.5813(3) 0.068(3) Uani 1 1 d . . . . .
H13A H 0.1732 -0.0388 0.6023 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.1951 -0.1883 0.5938 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.1253 -0.1369 0.5727 0.103 Uiso 1 1 calc GR . . . .
C14A C 0.1313(5) -0.2213(8) 0.4877(3) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.0953 -0.2099 0.5034 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.1511 -0.3092 0.4942 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.1156 -0.2150 0.4571 0.091 Uiso 1 1 calc GR . . . .
C15A C 0.2158(5) -0.0833(10) 0.4275(3) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.1715 -0.1013 0.4139 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.2427 -0.1617 0.4244 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.2325 -0.0058 0.4139 0.100 Uiso 1 1 calc GR . . . .
C16A C 0.0841(5) 0.4485(10) 0.3213(3) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.1029 0.5350 0.3311 0.100 Uiso 1 1 calc GR . . . .
H16B H 0.0421 0.4630 0.3036 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.1127 0.4028 0.3046 0.100 Uiso 1 1 calc GR . . . .
C17A C 0.1838(5) 0.4391(10) 0.3935(3) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.2038 0.4198 0.3684 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.2144 0.4195 0.4193 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.1715 0.5337 0.3933 0.102 Uiso 1 1 calc GR . . . .
C18A C 0.1727(4) 0.3240(8) 0.5918(2) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.1878 0.2517 0.6123 0.050 Uiso 1 1 calc R . . . .
H18B H 0.2109 0.3680 0.5836 0.050 Uiso 1 1 calc R . . . .
C19A C 0.0535(4) 0.2053(7) 0.5680(2) 0.0382(19) Uani 1 1 d . . . . .
H19A H 0.0189 0.1736 0.5453 0.046 Uiso 1 1 calc R . . . .
H19B H 0.0652 0.1305 0.5881 0.046 Uiso 1 1 calc R . . . .
C20A C 0.1136(4) 0.5331(8) 0.5833(2) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.1514 0.5714 0.5728 0.051 Uiso 1 1 calc R . . . .
H20B H 0.0953 0.6042 0.5994 0.051 Uiso 1 1 calc R . . . .
C21A C 0.0932(4) 0.4070(7) 0.5181(2) 0.0398(19) Uani 1 1 d . . . . .
H21A H 0.1290 0.4535 0.5076 0.048 Uiso 1 1 calc R . . . .
H21B H 0.0602 0.3854 0.4932 0.048 Uiso 1 1 calc R . . . .
C22A C 0.0785(4) 0.3650(9) 0.6263(3) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.0591 0.4326 0.6431 0.059 Uiso 1 1 calc R . . . .
H22B H 0.0921 0.2883 0.6453 0.059 Uiso 1 1 calc R . . . .
C23A C 0.0115(4) 0.4334(8) 0.5625(3) 0.043(2) Uani 1 1 d . . . . .
H23A H -0.0203 0.4033 0.5379 0.052 Uiso 1 1 calc R . . . .
H23B H -0.0098 0.5017 0.5779 0.052 Uiso 1 1 calc R . . . .
Rh1B Rh 0.31218(3) 0.93354(7) 0.26803(2) 0.0448(2) Uani 1 1 d . . . . .
S1B S 0.33644(13) 0.9985(3) 0.34025(8) 0.0694(8) Uani 1 1 d . . . . .
P1B P 0.20618(11) 0.9619(2) 0.27157(7) 0.0388(5) Uani 1 1 d . . . . .
O1B O 0.3060(3) 0.7450(6) 0.29373(18) 0.0562(16) Uani 1 1 d . . . . .
N1B N 0.3594(6) 0.5799(14) 0.3922(4) 0.107(4) Uani 1 1 d . . . . .
N2B N 0.1042(3) 0.8777(7) 0.3083(2) 0.0465(18) Uani 1 1 d . . . . .
N3B N 0.0794(3) 0.9620(6) 0.2348(2) 0.0402(16) Uani 1 1 d . . . . .
N4B N 0.1095(3) 1.1177(7) 0.2940(2) 0.0492(18) Uani 1 1 d . . . . .
C1AA C 0.3172(6) 0.4820(12) 0.3229(4) 0.096(4) Uani 1 1 d . . . . .
H1AA H 0.2725 0.4915 0.3089 0.145 Uiso 1 1 calc GR . . . .
H1AB H 0.3216 0.4003 0.3402 0.145 Uiso 1 1 calc GR . . . .
H1AC H 0.3454 0.4767 0.3014 0.145 Uiso 1 1 calc GR . . . .
C2AA C 0.3700(7) 0.4431(16) 0.4114(5) 0.153(8) Uani 1 1 d . . . . .
H2AA H 0.3284 0.4008 0.4126 0.229 Uiso 1 1 calc GR . . . .
H2AB H 0.3945 0.4506 0.4402 0.229 Uiso 1 1 calc GR . . . .
H2AC H 0.3942 0.3884 0.3939 0.229 Uiso 1 1 calc GR . . . .
C1B C 0.3355(5) 0.5996(13) 0.3508(3) 0.075(3) Uani 1 1 d . . . . .
C2B C 0.3293(5) 0.7293(11) 0.3349(3) 0.063(3) Uani 1 1 d . . . . .
C3B C 0.3475(5) 0.8394(12) 0.3610(3) 0.068(3) Uani 1 1 d . . . . .
C4B C 0.3730(6) 0.8157(17) 0.4042(3) 0.097(4) Uani 1 1 d . . . . .
H4B H 0.3863 0.8878 0.4230 0.116 Uiso 1 1 calc R . . . .
C5B C 0.3780(7) 0.687(2) 0.4182(4) 0.112(6) Uani 1 1 d . . . . .
H5B H 0.3951 0.6700 0.4472 0.135 Uiso 1 1 calc R . . . .
C6B C 0.3742(5) 0.8577(10) 0.2235(3) 0.061(3) Uani 1 1 d . . . . .
C7B C 0.3186(4) 0.9203(10) 0.2000(3) 0.055(2) Uani 1 1 d . . . . .
C8B C 0.3206(4) 1.0561(10) 0.2125(3) 0.054(2) Uani 1 1 d . . . . .
C9B C 0.3757(5) 1.0750(11) 0.2442(3) 0.066(3) Uani 1 1 d . . . . .
C10B C 0.4095(4) 0.9514(11) 0.2516(3) 0.060(3) Uani 1 1 d . . . . .
C11B C 0.3893(6) 0.7108(11) 0.2212(4) 0.096(4) Uani 1 1 d . . . . .
H11D H 0.4232 0.6868 0.2449 0.145 Uiso 1 1 calc GR . . . .
H11E H 0.4041 0.6917 0.1942 0.145 Uiso 1 1 calc GR . . . .
H11F H 0.3506 0.6584 0.2230 0.145 Uiso 1 1 calc GR . . . .
C12B C 0.2718(5) 0.8550(12) 0.1649(3) 0.081(4) Uani 1 1 d . . . . .
H12D H 0.2592 0.7671 0.1745 0.121 Uiso 1 1 calc GR . . . .
H12E H 0.2923 0.8441 0.1396 0.121 Uiso 1 1 calc GR . . . .
H12F H 0.2335 0.9115 0.1580 0.121 Uiso 1 1 calc GR . . . .
C13B C 0.2755(5) 1.1637(11) 0.1926(3) 0.079(3) Uani 1 1 d . . . . .
H13D H 0.2352 1.1228 0.1788 0.119 Uiso 1 1 calc GR . . . .
H13E H 0.2954 1.2125 0.1714 0.119 Uiso 1 1 calc GR . . . .
H13F H 0.2665 1.2259 0.2147 0.119 Uiso 1 1 calc GR . . . .
C14B C 0.3970(6) 1.2061(12) 0.2654(4) 0.105(5) Uani 1 1 d . . . . .
H14D H 0.3597 1.2650 0.2648 0.157 Uiso 1 1 calc GR . . . .
H14E H 0.4285 1.2488 0.2502 0.157 Uiso 1 1 calc GR . . . .
H14F H 0.4167 1.1895 0.2950 0.157 Uiso 1 1 calc GR . . . .
C15B C 0.4701(5) 0.9283(15) 0.2816(4) 0.104(5) Uani 1 1 d . . . . .
H15D H 0.4695 0.9800 0.3077 0.155 Uiso 1 1 calc GR . . . .
H15E H 0.5068 0.9567 0.2683 0.155 Uiso 1 1 calc GR . . . .
H15F H 0.4743 0.8329 0.2886 0.155 Uiso 1 1 calc GR . . . .
C16B C 0.1719(4) 0.8469(8) 0.3070(3) 0.048(2) Uani 1 1 d . . . . .
H16D H 0.1754 0.7539 0.2969 0.057 Uiso 1 1 calc R . . . .
H16E H 0.1969 0.8534 0.3360 0.057 Uiso 1 1 calc R . . . .
C17B C 0.1440(4) 0.9452(9) 0.2240(2) 0.043(2) Uani 1 1 d . . . . .
H17D H 0.1512 1.0134 0.2027 0.052 Uiso 1 1 calc R . . . .
H17E H 0.1473 0.8558 0.2111 0.052 Uiso 1 1 calc R . . . .
C18B C 0.1786(5) 1.1202(9) 0.2913(3) 0.056(2) Uani 1 1 d . . . . .
H18C H 0.2034 1.1388 0.3199 0.067 Uiso 1 1 calc R . . . .
H18D H 0.1872 1.1936 0.2721 0.067 Uiso 1 1 calc R . . . .
C19B C 0.0650(4) 0.8627(8) 0.2651(3) 0.049(2) Uani 1 1 d . . . . .
H19C H 0.0726 0.7725 0.2541 0.059 Uiso 1 1 calc R . . . .
H19D H 0.0189 0.8691 0.2677 0.059 Uiso 1 1 calc R . . . .
C20B C 0.0946(4) 1.0136(9) 0.3229(3) 0.050(2) Uani 1 1 d . . . . .
H20C H 0.0799 1.0324 0.3489 0.061 Uiso 1 1 calc R . . . .
C21B C 0.0714(4) 1.0946(8) 0.2517(3) 0.050(2) Uani 1 1 d . . . . .
H21C H 0.0254 1.1083 0.2535 0.060 Uiso 1 1 calc R . . . .
H21D H 0.0837 1.1618 0.2317 0.060 Uiso 1 1 calc R . . . .
P6 P 0.14246(14) 0.5030(2) 0.20324(7) 0.0543(7) Uani 1 1 d D . . . .
F1B2 F 0.1125(9) 0.5641(14) 0.2417(4) 0.1061(16) Uani 0.5 1 d D . P A 2
F2B2 F 0.1675(8) 0.4213(14) 0.1672(4) 0.1061(16) Uani 0.5 1 d D . P A 2
F3B2 F 0.0864(7) 0.4005(13) 0.2049(5) 0.1061(16) Uani 0.5 1 d D . P A 2
F4B2 F 0.2068(6) 0.5837(13) 0.2130(5) 0.1061(16) Uani 0.5 1 d D . P A 2
F5B2 F 0.1809(8) 0.4015(14) 0.2375(4) 0.1061(16) Uani 0.5 1 d D . P A 2
F6B2 F 0.1159(8) 0.6232(18) 0.1745(6) 0.1061(16) Uani 0.5 1 d . . P A 2
P2A P 0.31772(14) 0.5776(3) 0.53369(9) 0.0677(8) Uani 1 1 d . . . . .
F1A F 0.2862(6) 0.5086(13) 0.4929(3) 0.208(5) Uani 1 1 d . . . . .
F2A F 0.3516(5) 0.6477(10) 0.5753(2) 0.155(4) Uani 1 1 d . . . . .
F3A F 0.2515(4) 0.6188(10) 0.5449(3) 0.143(4) Uani 1 1 d . . . . .
F4A F 0.3866(4) 0.5422(9) 0.5247(3) 0.141(3) Uani 1 1 d . . . . .
F5A F 0.3164(4) 0.4501(8) 0.5613(3) 0.145(4) Uani 1 1 d . . . . .
F6A F 0.3215(4) 0.7091(8) 0.5082(3) 0.142(3) Uani 1 1 d . . . . .
F1B1 F 0.1779(8) 0.5733(13) 0.2444(4) 0.1061(16) Uani 0.5 1 d D . P A 1
F2B1 F 0.0938(7) 0.4574(14) 0.1612(4) 0.1061(16) Uani 0.5 1 d D . P A 1
F3B1 F 0.0771(6) 0.5478(15) 0.2193(5) 0.1061(16) Uani 0.5 1 d D . P A 1
F4B1 F 0.2026(7) 0.4697(15) 0.1812(5) 0.1061(16) Uani 0.5 1 d D . P A 1
F5B1 F 0.1402(9) 0.3597(12) 0.2238(5) 0.1061(16) Uani 0.5 1 d D . P A 1
F6B1 F 0.1432(8) 0.6450(14) 0.1802(6) 0.1061(16) Uani 0.5 1 d D . P A 1
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
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'
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
P1A Rh1A S1A 86.53(8) . . ?
O1A Rh1A S1A 83.13(15) . . ?
O1A Rh1A P1A 88.52(15) . . ?
O1A Rh1A C6A 93.4(3) . . ?
O1A Rh1A C7A 120.9(3) . . ?
O1A Rh1A C8A 156.8(3) . . ?
O1A Rh1A C9A 134.2(2) . . ?
O1A Rh1A C10A 100.2(3) . . ?
C6A Rh1A S1A 143.7(3) . . ?
C6A Rh1A P1A 129.6(3) . . ?
C6A Rh1A C7A 37.2(3) . . ?
C6A Rh1A C9A 63.4(3) . . ?
C6A Rh1A C10A 39.0(3) . . ?
C7A Rh1A S1A 154.3(3) . . ?
C7A Rh1A P1A 101.9(2) . . ?
C7A Rh1A C9A 63.8(3) . . ?
C8A Rh1A S1A 116.3(3) . . ?
C8A Rh1A P1A 104.5(2) . . ?
C8A Rh1A C6A 63.4(3) . . ?
C8A Rh1A C7A 38.3(3) . . ?
C8A Rh1A C9A 38.6(3) . . ?
C8A Rh1A C10A 63.5(3) . . ?
C9A Rh1A S1A 93.5(2) . . ?
C9A Rh1A P1A 137.1(2) . . ?
C10A Rh1A S1A 105.9(2) . . ?
C10A Rh1A P1A 165.5(2) . . ?
C10A Rh1A C7A 63.7(3) . . ?
C10A Rh1A C9A 36.9(3) . . ?
C3A S1A Rh1A 97.9(3) . . ?
C18A P1A Rh1A 123.1(3) . . ?
C19A P1A Rh1A 118.5(3) . . ?
C19A P1A C18A 98.4(4) . . ?
C19A P1A C21A 99.3(4) . . ?
C21A P1A Rh1A 114.7(2) . . ?
C21A P1A C18A 98.5(4) . . ?
C2A O1A Rh1A 117.5(5) . . ?
C1A N1A C16A 120.3(8) . . ?
C5A N1A C1A 121.4(7) . . ?
C5A N1A C16A 118.0(7) . . ?
C20A N2A C18A 110.7(6) . . ?
C22A N2A C18A 112.6(6) . . ?
C22A N2A C20A 107.5(6) . . ?
C22A N3A C19A 110.5(6) . . ?
C23A N3A C19A 111.1(6) . . ?
C23A N3A C22A 107.2(6) . . ?
C21A N4A C20A 110.5(6) . . ?
C21A N4A C23A 111.4(6) . . ?
C23A N4A C20A 107.5(6) . . ?
N1A C1A C2A 118.9(8) . . ?
N1A C1A C17A 119.0(7) . . ?
C2A C1A C17A 122.0(8) . . ?
O1A C2A C1A 118.2(7) . . ?
O1A C2A C3A 121.5(7) . . ?
C1A C2A C3A 120.3(7) . . ?
C2A C3A S1A 118.5(6) . . ?
C4A C3A S1A 123.4(6) . . ?
C4A C3A C2A 118.0(7) . . ?
C3A C4A C5A 120.7(8) . . ?
N1A C5A C4A 120.6(8) . . ?
C7A C6A Rh1A 72.3(5) . . ?
C7A C6A C10A 108.6(8) . . ?
C7A C6A C11A 127.7(9) . . ?
C10A C6A Rh1A 71.2(5) . . ?
C11A C6A Rh1A 122.5(6) . . ?
C11A C6A C10A 123.7(9) . . ?
C6A C7A Rh1A 70.4(5) . . ?
C6A C7A C8A 107.5(8) . . ?
C6A C7A C12A 128.0(10) . . ?
C8A C7A Rh1A 69.5(5) . . ?
C8A C7A C12A 124.3(9) . . ?
C12A C7A Rh1A 129.0(6) . . ?
C7A C8A Rh1A 72.2(5) . . ?
C7A C8A C9A 108.1(7) . . ?
C7A C8A C13A 127.0(8) . . ?
C9A C8A Rh1A 72.1(4) . . ?
C9A C8A C13A 124.5(8) . . ?
C13A C8A Rh1A 126.9(6) . . ?
C8A C9A Rh1A 69.3(4) . . ?
C8A C9A C14A 125.8(8) . . ?
C10A C9A Rh1A 71.3(4) . . ?
C10A C9A C8A 108.0(7) . . ?
C10A C9A C14A 126.1(7) . . ?
C14A C9A Rh1A 127.0(6) . . ?
C6A C10A Rh1A 69.8(5) . . ?
C6A C10A C15A 126.2(8) . . ?
C9A C10A Rh1A 71.8(5) . . ?
C9A C10A C6A 107.7(7) . . ?
C9A C10A C15A 126.0(8) . . ?
C15A C10A Rh1A 126.5(6) . . ?
N2A C18A P1A 111.0(5) . . ?
N3A C19A P1A 112.6(5) . . ?
N2A C20A N4A 115.3(6) . . ?
N4A C21A P1A 112.8(5) . . ?
N2A C22A N3A 114.3(6) . . ?
N4A C23A N3A 115.2(7) . . ?
P1B Rh1B S1B 88.67(9) . . ?
O1B Rh1B S1B 83.27(18) . . ?
O1B Rh1B P1B 88.20(18) . . ?
O1B Rh1B C6B 91.3(3) . . ?
O1B Rh1B C7B 110.7(3) . . ?
O1B Rh1B C8B 148.4(3) . . ?
O1B Rh1B C9B 144.7(3) . . ?
O1B Rh1B C10B 106.8(3) . . ?
C6B Rh1B S1B 131.3(3) . . ?
C6B Rh1B P1B 139.7(3) . . ?
C7B Rh1B S1B 159.7(3) . . ?
C7B Rh1B P1B 105.9(2) . . ?
C7B Rh1B C6B 37.8(3) . . ?
C7B Rh1B C10B 64.1(3) . . ?
C8B Rh1B S1B 126.9(3) . . ?
C8B Rh1B P1B 100.4(2) . . ?
C8B Rh1B C6B 62.6(4) . . ?
C8B Rh1B C7B 37.7(3) . . ?
C8B Rh1B C10B 64.0(3) . . ?
C9B Rh1B S1B 96.5(3) . . ?
C9B Rh1B P1B 127.1(3) . . ?
C9B Rh1B C6B 62.4(4) . . ?
C9B Rh1B C7B 63.5(4) . . ?
C9B Rh1B C8B 38.1(4) . . ?
C9B Rh1B C10B 38.1(4) . . ?
C10B Rh1B S1B 98.4(3) . . ?
C10B Rh1B P1B 164.0(3) . . ?
C10B Rh1B C6B 37.5(4) . . ?
C3B S1B Rh1B 96.6(4) . . ?
C16B P1B Rh1B 116.1(3) . . ?
C16B P1B C17B 98.6(4) . . ?
C17B P1B Rh1B 121.4(3) . . ?
C18B P1B Rh1B 119.6(3) . . ?
C18B P1B C16B 98.7(4) . . ?
C18B P1B C17B 97.9(4) . . ?
C2B O1B Rh1B 117.4(6) . . ?
C1B N1B C2AA 122.7(14) . . ?
C1B N1B C5B 120.2(12) . . ?
C5B N1B C2AA 117.0(13) . . ?
C16B N2B C19B 110.3(6) . . ?
C20B N2B C16B 113.0(7) . . ?
C20B N2B C19B 107.5(6) . . ?
C19B N3B C17B 112.3(6) . . ?
C21B N3B C17B 111.1(7) . . ?
C21B N3B C19B 109.0(6) . . ?
C20B N4B C18B 111.4(7) . . ?
C20B N4B C21B 108.9(7) . . ?
C21B N4B C18B 110.4(7) . . ?
N1B C1B C1AA 119.2(11) . . ?
N1B C1B C2B 119.4(13) . . ?
C2B C1B C1AA 121.3(10) . . ?
O1B C2B C1B 117.8(10) . . ?
O1B C2B C3B 121.1(9) . . ?
C1B C2B C3B 121.1(10) . . ?
C2B C3B S1B 119.4(7) . . ?
C2B C3B C4B 118.2(11) . . ?
C4B C3B S1B 122.3(11) . . ?
C5B C4B C3B 118.3(14) . . ?
C4B C5B N1B 122.7(13) . . ?
C7B C6B Rh1B 70.5(5) . . ?
C7B C6B C11B 124.2(10) . . ?
C10B C6B Rh1B 70.9(5) . . ?
C10B C6B C7B 110.1(9) . . ?
C10B C6B C11B 125.5(10) . . ?
C11B C6B Rh1B 121.1(7) . . ?
C6B C7B Rh1B 71.6(5) . . ?
C6B C7B C12B 125.4(10) . . ?
C8B C7B Rh1B 70.6(5) . . ?
C8B C7B C6B 106.7(9) . . ?
C8B C7B C12B 127.5(10) . . ?
C12B C7B Rh1B 128.1(6) . . ?
C7B C8B Rh1B 71.7(5) . . ?
C7B C8B C9B 108.1(9) . . ?
C7B C8B C13B 125.4(10) . . ?
C9B C8B Rh1B 70.3(5) . . ?
C9B C8B C13B 126.3(10) . . ?
C13B C8B Rh1B 127.8(6) . . ?
C8B C9B Rh1B 71.5(5) . . ?
C8B C9B C10B 109.4(9) . . ?
C8B C9B C14B 125.6(11) . . ?
C10B C9B Rh1B 72.4(6) . . ?
C10B C9B C14B 124.9(10) . . ?
C14B C9B Rh1B 124.4(8) . . ?
C6B C10B Rh1B 71.6(5) . . ?
C6B C10B C9B 105.7(9) . . ?
C6B C10B C15B 127.7(11) . . ?
C9B C10B Rh1B 69.6(5) . . ?
C9B C10B C15B 126.7(11) . . ?
C15B C10B Rh1B 124.9(7) . . ?
N2B C16B P1B 111.6(5) . . ?
N3B C17B P1B 111.1(5) . . ?
N4B C18B P1B 112.1(6) . . ?
N3B C19B N2B 113.7(6) . . ?
N4B C20B N2B 114.1(6) . . ?
N3B C21B N4B 114.0(7) . . ?
F1B2 P6 F5B2 86.5(8) . . ?
F2B2 P6 F1B2 171.0(8) . . ?
F2B2 P6 F3B2 91.7(8) . . ?
F2B2 P6 F5B2 88.6(8) . . ?
F3B2 P6 F1B2 80.2(8) . . ?
F3B2 P6 F5B2 82.2(8) . . ?
F4B2 P6 F1B2 95.1(8) . . ?
F4B2 P6 F2B2 91.7(8) . . ?
F4B2 P6 F3B2 164.0(8) . . ?
F4B2 P6 F5B2 82.3(8) . . ?
F6B2 P6 F1B2 90.4(9) . . ?
F6B2 P6 F2B2 95.9(9) . . ?
F6B2 P6 F3B2 108.9(9) . . ?
F6B2 P6 F4B2 86.3(8) . . ?
F6B2 P6 F5B2 167.9(9) . . ?
F1B1 P6 F2B1 166.8(8) . . ?
F1B1 P6 F3B1 85.7(8) . . ?
F1B1 P6 F4B1 99.1(9) . . ?
F1B1 P6 F5B1 95.8(8) . . ?
F1B1 P6 F6B1 87.0(8) . . ?
F3B1 P6 F2B1 83.2(8) . . ?
F4B1 P6 F2B1 91.1(8) . . ?
F4B1 P6 F3B1 171.7(8) . . ?
F4B1 P6 F6B1 85.2(9) . . ?
F5B1 P6 F2B1 91.7(8) . . ?
F5B1 P6 F3B1 92.0(8) . . ?
F5B1 P6 F4B1 94.2(8) . . ?
F5B1 P6 F6B1 177.2(9) . . ?
F6B1 P6 F2B1 85.6(8) . . ?
F6B1 P6 F3B1 88.4(9) . . ?
F1A P2A F2A 178.8(6) . . ?
F1A P2A F3A 91.9(6) . . ?
F1A P2A F4A 91.7(6) . . ?
F1A P2A F5A 93.8(7) . . ?
F1A P2A F6A 89.4(6) . . ?
F3A P2A F2A 89.4(5) . . ?
F3A P2A F4A 176.3(6) . . ?
F3A P2A F6A 91.1(5) . . ?
F4A P2A F2A 87.0(5) . . ?
F5A P2A F2A 86.3(5) . . ?
F5A P2A F3A 89.3(5) . . ?
F5A P2A F4A 91.2(5) . . ?
F5A P2A F6A 176.8(6) . . ?
F6A P2A F2A 90.5(5) . . ?
F6A P2A F4A 88.2(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
Rh1A S1A 2.367(2) . ?
Rh1A P1A 2.284(2) . ?
Rh1A O1A 2.086(5) . ?
Rh1A C6A 2.174(9) . ?
Rh1A C7A 2.199(8) . ?
Rh1A C8A 2.163(8) . ?
Rh1A C9A 2.200(7) . ?
Rh1A C10A 2.192(8) . ?
S1A C3A 1.729(7) . ?
P1A C18A 1.842(8) . ?
P1A C19A 1.818(8) . ?
P1A C21A 1.826(7) . ?
O1A C2A 1.334(9) . ?
N1A C1A 1.375(10) . ?
N1A C5A 1.341(11) . ?
N1A C16A 1.480(10) . ?
N2A C18A 1.485(9) . ?
N2A C20A 1.464(9) . ?
N2A C22A 1.463(10) . ?
N3A C19A 1.487(9) . ?
N3A C22A 1.484(10) . ?
N3A C23A 1.473(9) . ?
N4A C20A 1.472(10) . ?
N4A C21A 1.457(9) . ?
N4A C23A 1.462(10) . ?
C1A C2A 1.385(10) . ?
C1A C17A 1.494(12) . ?
C2A C3A 1.414(11) . ?
C3A C4A 1.375(10) . ?
C4A C5A 1.377(11) . ?
C6A C7A 1.396(12) . ?
C6A C10A 1.458(12) . ?
C6A C11A 1.457(13) . ?
C7A C8A 1.430(12) . ?
C7A C12A 1.536(12) . ?
C8A C9A 1.441(10) . ?
C8A C13A 1.515(12) . ?
C9A C10A 1.391(11) . ?
C9A C14A 1.466(12) . ?
C10A C15A 1.504(11) . ?
Rh1B S1B 2.365(2) . ?
Rh1B P1B 2.272(2) . ?
Rh1B O1B 2.067(6) . ?
Rh1B C6B 2.212(9) . ?
Rh1B C7B 2.197(9) . ?
Rh1B C8B 2.182(9) . ?
Rh1B C9B 2.166(10) . ?
Rh1B C10B 2.203(9) . ?
S1B C3B 1.724(12) . ?
P1B C16B 1.837(8) . ?
P1B C17B 1.844(8) . ?
P1B C18B 1.831(9) . ?
O1B C2B 1.332(10) . ?
N1B C2AA 1.500(15) . ?
N1B C1B 1.348(14) . ?
N1B C5B 1.368(19) . ?
N2B C16B 1.466(11) . ?
N2B C19B 1.493(10) . ?
N2B C20B 1.460(10) . ?
N3B C17B 1.466(10) . ?
N3B C19B 1.451(10) . ?
N3B C21B 1.451(10) . ?
N4B C18B 1.474(11) . ?
N4B C20B 1.457(11) . ?
N4B C21B 1.469(10) . ?
C1AA C1B 1.485(16) . ?
C1B C2B 1.390(14) . ?
C2B C3B 1.396(14) . ?
C3B C4B 1.413(13) . ?
C4B C5B 1.364(19) . ?
C6B C7B 1.430(13) . ?
C6B C10B 1.419(13) . ?
C6B C11B 1.507(14) . ?
C7B C8B 1.413(13) . ?
C7B C12B 1.513(13) . ?
C8B C9B 1.421(13) . ?
C8B C13B 1.505(13) . ?
C9B C10B 1.426(14) . ?
C9B C14B 1.509(14) . ?
C10B C15B 1.484(13) . ?
P6 F1B2 1.588(11) . ?
P6 F2B2 1.567(11) . ?
P6 F3B2 1.571(11) . ?
P6 F4B2 1.565(11) . ?
P6 F5B2 1.608(11) . ?
P6 F6B2 1.558(17) . ?
P6 F1B1 1.566(11) . ?
P6 F2B1 1.613(11) . ?
P6 F3B1 1.610(11) . ?
P6 F4B1 1.580(11) . ?
P6 F5B1 1.578(11) . ?
P6 F6B1 1.599(12) . ?
P2A F1A 1.525(8) . ?
P2A F2A 1.566(8) . ?
P2A F3A 1.551(7) . ?
P2A F4A 1.565(7) . ?
P2A F5A 1.550(7) . ?
P2A F6A 1.553(7) . ?
