#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075222.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_4075222
loop_
_publ_author_name
'Finze, Maik'
'Bernhardt, Eduard'
'Willner, Helge'
'Lehmann, Christian W.'
_publ_section_title
;
 (PPh3)3RhCNB(CF3)3and (PPh3)3RhNCB(CF3)3:  Isocyano- and
 Cyanoborate Complexes of Tris(triphenylphosphine)rhodium(I)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3070
_journal_paper_doi               10.1021/om060135z
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C59.5 H48 B Cl3 F9 N P3 Rh'
_chemical_formula_weight         1260.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.15850(10)
_cell_length_b                   16.9086(2)
_cell_length_c                   23.2446(2)
_cell_measurement_reflns_used    135165
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.91
_cell_volume                     5550.90(9)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            107004
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         6.38
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'DENZO / Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         20922
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+11.8616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                14126
_reflns_number_total             20922
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om060135zsi20060215_065950.cif
_cod_data_source_block           (PPh3)3RhNCB(CF3)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (106 times).

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 'none' 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      P21/c
_cod_original_formula_sum        'C59.50 H48 B Cl3 F9 N P3 Rh'
_cod_database_code               4075222
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.225801(14) 0.177303(12) 0.296337(9) 0.01226(5) Uani 1 1 d . . .
P1 P -0.19439(5) 0.20497(4) 0.20163(3) 0.01284(12) Uani 1 1 d . . .
P2 P -0.10981(5) 0.08848(4) 0.31643(3) 0.01402(12) Uani 1 1 d . . .
P3 P -0.25268(5) 0.21196(4) 0.39046(3) 0.01546(13) Uani 1 1 d . . .
F11 F -0.5542(2) 0.09498(16) 0.21342(17) 0.0663(9) Uani 1 1 d . . .
F12 F -0.57539(19) 0.12680(19) 0.30069(14) 0.0654(9) Uani 1 1 d . . .
F13 F -0.68607(15) 0.14709(16) 0.23535(13) 0.0493(7) Uani 1 1 d . . .
F21 F -0.49166(18) 0.2213(2) 0.13685(10) 0.0652(9) Uani 1 1 d . . .
F22 F -0.53773(19) 0.3359(2) 0.15535(14) 0.0656(9) Uani 1 1 d . . .
F23 F -0.64096(15) 0.24143(17) 0.14085(10) 0.0431(6) Uani 1 1 d . . .
F31 F -0.6070(2) 0.2881(2) 0.32635(12) 0.0675(9) Uani 1 1 d . . .
F32 F -0.55484(19) 0.37526(16) 0.27299(18) 0.0732(10) Uani 1 1 d . . .
F33 F -0.68780(16) 0.32127(17) 0.24766(13) 0.0511(7) Uani 1 1 d . . .
N1 N -0.36077(17) 0.21880(14) 0.27405(10) 0.0171(4) Uani 1 1 d . . .
B1 B -0.5462(2) 0.2377(2) 0.23553(15) 0.0217(6) Uani 1 1 d . . .
C1 C -0.5915(2) 0.1517(2) 0.24696(19) 0.0369(9) Uani 1 1 d . . .
C2 C -0.5534(2) 0.2580(3) 0.16724(17) 0.0393(9) Uani 1 1 d . . .
C3 C -0.5988(3) 0.3061(2) 0.2697(2) 0.0394(9) Uani 1 1 d . . .
C4 C -0.4374(2) 0.23087(17) 0.25824(13) 0.0189(5) Uani 1 1 d . . .
C11 C -0.07098(19) 0.21888(16) 0.18554(11) 0.0157(5) Uani 1 1 d . . .
C12 C -0.0268(2) 0.29199(17) 0.19575(12) 0.0182(5) Uani 1 1 d . . .
H12 H -0.0630 0.3359 0.2070 0.022 Uiso 1 1 calc R . .
C13 C 0.0695(2) 0.3010(2) 0.18958(13) 0.0229(6) Uani 1 1 d . . .
H13 H 0.0989 0.3508 0.1972 0.028 Uiso 1 1 calc R . .
C14 C 0.1227(2) 0.2376(2) 0.17234(14) 0.0246(6) Uani 1 1 d . . .
H14 H 0.1885 0.2437 0.1680 0.030 Uiso 1 1 calc R . .
C15 C 0.0792(2) 0.1651(2) 0.16141(14) 0.0254(6) Uani 1 1 d . . .
H15 H 0.1156 0.1217 0.1494 0.030 Uiso 1 1 calc R . .
C16 C -0.0170(2) 0.15527(18) 0.16786(13) 0.0193(5) Uani 1 1 d . . .
H16 H -0.0460 0.1053 0.1602 0.023 Uiso 1 1 calc R . .
C21 C -0.24553(19) 0.30304(16) 0.18701(12) 0.0154(5) Uani 1 1 d . . .
C22 C -0.2930(2) 0.32264(18) 0.13414(12) 0.0187(5) Uani 1 1 d . . .
H22 H -0.2983 0.2848 0.1039 0.022 Uiso 1 1 calc R . .
C23 C -0.3324(2) 0.39755(18) 0.12569(14) 0.0232(6) Uani 1 1 d . . .
H23 H -0.3641 0.4107 0.0896 0.028 Uiso 1 1 calc R . .
C24 C -0.3255(2) 0.45295(18) 0.16959(15) 0.0256(6) Uani 1 1 d . . .
H24 H -0.3527 0.5039 0.1636 0.031 Uiso 1 1 calc R . .
C25 C -0.2789(2) 0.43408(18) 0.22247(14) 0.0219(6) Uani 1 1 d . . .
H25 H -0.2739 0.4722 0.2525 0.026 Uiso 1 1 calc R . .
C26 C -0.2398(2) 0.35970(17) 0.23125(12) 0.0188(5) Uani 1 1 d . . .
H26 H -0.2088 0.3468 0.2676 0.023 Uiso 1 1 calc R . .
C31 C -0.24631(19) 0.14640(16) 0.14145(12) 0.0160(5) Uani 1 1 d . . .
C32 C -0.3295(2) 0.10502(18) 0.14909(13) 0.0205(5) Uani 1 1 d . . .
H32 H -0.3555 0.1053 0.1857 0.025 Uiso 1 1 calc R . .
C33 C -0.3748(3) 0.0632(2) 0.10359(16) 0.0313(7) Uani 1 1 d . . .
H33 H -0.4317 0.0355 0.1091 0.038 Uiso 1 1 calc R . .
C34 C -0.3371(3) 0.0619(2) 0.05018(16) 0.0348(8) Uani 1 1 d . . .
H34 H -0.3677 0.0328 0.0193 0.042 Uiso 1 1 calc R . .
C35 C -0.2552(3) 0.1030(2) 0.04219(14) 0.0318(7) Uani 1 1 d . . .
H35 H -0.2295 0.1026 0.0055 0.038 Uiso 1 1 calc R . .
C36 C -0.2097(2) 0.14511(18) 0.08748(13) 0.0226(6) Uani 1 1 d . . .
H36 H -0.1531 0.1733 0.0815 0.027 Uiso 1 1 calc R . .
C41 C -0.0940(2) 0.01940(16) 0.25632(12) 0.0174(5) Uani 1 1 d . . .
C42 C -0.0056(2) -0.00916(18) 0.24274(13) 0.0220(6) Uani 1 1 d . . .
H42 H 0.0497 0.0058 0.2657 0.026 Uiso 1 1 calc R . .
C43 C 0.0020(3) -0.0594(2) 0.19585(14) 0.0280(7) Uani 1 1 d . . .
H43 H 0.0625 -0.0779 0.1867 0.034 Uiso 1 1 calc R . .
C44 C -0.0778(3) -0.0826(2) 0.16255(14) 0.0312(7) Uani 1 1 d . . .
H44 H -0.0721 -0.1172 0.1308 0.037 Uiso 1 1 calc R . .
C45 C -0.1662(3) -0.05556(19) 0.17547(14) 0.0278(7) Uani 1 1 d . . .
H45 H -0.2213 -0.0714 0.1527 0.033 Uiso 1 1 calc R . .
C46 C -0.1737(2) -0.00469(17) 0.22236(13) 0.0207(5) Uani 1 1 d . . .
H46 H -0.2344 0.0138 0.2312 0.025 Uiso 1 1 calc R . .
C51 C 0.01295(19) 0.11431(17) 0.33806(12) 0.0161(5) Uani 1 1 d . . .
C52 C 0.0467(2) 0.18747(18) 0.32135(12) 0.0197(5) Uani 1 1 d . . .
H52 H 0.0049 0.2238 0.3015 0.024 Uiso 1 1 calc R . .
C53 C 0.1416(2) 0.2081(2) 0.33348(14) 0.0261(6) Uani 1 1 d . . .
H53 H 0.1645 0.2577 0.3211 0.031 Uiso 1 1 calc R . .
C54 C 0.2027(2) 0.1555(2) 0.36382(14) 0.0282(7) Uani 1 1 d . . .
H54 H 0.2670 0.1696 0.3728 0.034 Uiso 1 1 calc R . .
C55 C 0.1693(2) 0.0827(2) 0.38080(14) 0.0250(6) Uani 1 1 d . . .
H55 H 0.2107 0.0472 0.4018 0.030 Uiso 1 1 calc R . .
C56 C 0.0756(2) 0.06125(18) 0.36724(13) 0.0211(5) Uani 1 1 d . . .
H56 H 0.0539 0.0105 0.3778 0.025 Uiso 1 1 calc R . .
C61 C -0.14454(19) 0.02024(16) 0.37294(12) 0.0162(5) Uani 1 1 d . . .
C62 C -0.1067(2) 0.02548(17) 0.43023(12) 0.0196(5) Uani 1 1 d . . .
H62 H -0.0588 0.0633 0.4404 0.024 Uiso 1 1 calc R . .
C63 C -0.1389(2) -0.0242(2) 0.47227(14) 0.0251(6) Uani 1 1 d . . .
H63 H -0.1125 -0.0202 0.5109 0.030 Uiso 1 1 calc R . .
C64 C -0.2086(2) -0.0791(2) 0.45871(14) 0.0265(6) Uani 1 1 d . . .
H64 H -0.2302 -0.1128 0.4877 0.032 Uiso 1 1 calc R . .
C65 C -0.2473(2) -0.08487(19) 0.40224(14) 0.0255(6) Uani 1 1 d . . .
H65 H -0.2956 -0.1225 0.3927 0.031 Uiso 1 1 calc R . .
C66 C -0.2156(2) -0.03600(17) 0.35978(13) 0.0199(5) Uani 1 1 d . . .
H66 H -0.2424 -0.0407 0.3213 0.024 Uiso 1 1 calc R . .
C71 C -0.2772(2) 0.31875(18) 0.38821(12) 0.0204(5) Uani 1 1 d . . .
C72 C -0.3694(3) 0.3466(2) 0.37702(15) 0.0291(7) Uani 1 1 d . . .
H72 H -0.4204 0.3102 0.3724 0.035 Uiso 1 1 calc R . .
C73 C -0.3871(3) 0.4275(2) 0.37260(17) 0.0397(9) Uani 1 1 d . . .
H73 H -0.4502 0.4455 0.3645 0.048 Uiso 1 1 calc R . .
C74 C -0.3147(3) 0.4819(2) 0.37976(16) 0.0407(9) Uani 1 1 d . . .
H74 H -0.3276 0.5370 0.3775 0.049 Uiso 1 1 calc R . .
C75 C -0.2235(3) 0.4551(2) 0.39026(15) 0.0353(8) Uani 1 1 d . . .
H75 H -0.1729 0.4921 0.3949 0.042 Uiso 1 1 calc R . .
C76 C -0.2044(3) 0.37440(19) 0.39416(14) 0.0261(6) Uani 1 1 d . . .
H76 H -0.1408 0.3570 0.4010 0.031 Uiso 1 1 calc R . .
C81 C -0.35675(19) 0.17032(18) 0.42097(12) 0.0191(5) Uani 1 1 d . . .
C82 C -0.3921(2) 0.09934(19) 0.39819(14) 0.0238(6) Uani 1 1 d . . .
H82 H -0.3634 0.0755 0.3668 0.029 Uiso 1 1 calc R . .
C83 C -0.4694(2) 0.0630(2) 0.42134(17) 0.0343(8) Uani 1 1 d . . .
H83 H -0.4933 0.0143 0.4058 0.041 Uiso 1 1 calc R . .
C84 C -0.5113(2) 0.0980(3) 0.46696(17) 0.0358(8) Uani 1 1 d . . .
H84 H -0.5640 0.0732 0.4827 0.043 Uiso 1 1 calc R . .
C85 C -0.4770(3) 0.1690(2) 0.48992(15) 0.0334(8) Uani 1 1 d . . .
H85 H -0.5065 0.1928 0.5211 0.040 Uiso 1 1 calc R . .
C86 C -0.3995(2) 0.2055(2) 0.46734(14) 0.0262(6) Uani 1 1 d . . .
H86 H -0.3756 0.2539 0.4832 0.031 Uiso 1 1 calc R . .
C91 C -0.1595(2) 0.20422(17) 0.44894(12) 0.0186(5) Uani 1 1 d . . .
C92 C -0.0676(2) 0.22676(19) 0.43793(14) 0.0242(6) Uani 1 1 d . . .
H92 H -0.0557 0.2475 0.4012 0.029 Uiso 1 1 calc R . .
C93 C 0.0062(2) 0.2194(2) 0.47973(16) 0.0307(7) Uani 1 1 d . . .
H93 H 0.0684 0.2347 0.4714 0.037 Uiso 1 1 calc R . .
C94 C -0.0102(3) 0.1896(2) 0.53401(16) 0.0339(8) Uani 1 1 d . . .
H94 H 0.0402 0.1857 0.5630 0.041 Uiso 1 1 calc R . .
C95 C -0.1005(2) 0.1659(2) 0.54535(14) 0.0278(7) Uani 1 1 d . . .
H95 H -0.1117 0.1446 0.5821 0.033 Uiso 1 1 calc R . .
C96 C -0.1754(2) 0.1731(2) 0.50328(12) 0.0228(6) Uani 1 1 d . . .
H96 H -0.2372 0.1568 0.5115 0.027 Uiso 1 1 calc R . .
Cl1A Cl -0.23994(14) -0.1521(2) 0.02103(17) 0.0768(10) Uani 0.50 1 d PD A 1
Cl1B Cl -0.2751(4) -0.2060(8) -0.0004(4) 0.105 Uiso 0.17 1 d PD A 2
Cl1C Cl -0.2423(3) -0.2023(6) 0.0420(7) 0.105 Uiso 0.17 1 d PD A 3
Cl1D Cl -0.2591(3) -0.1698(11) 0.0001(3) 0.105 Uiso 0.17 1 d PD A 4
Cl2 Cl -0.44205(10) -0.12746(8) -0.00382(7) 0.0675(4) Uani 1 1 d . A .
C99 C -0.3512(2) -0.1615(4) 0.0421(2) 0.083(2) Uani 1 1 d D . .
H99A H -0.3543 -0.1335 0.0794 0.099 Uiso 1 1 calc R B 1
H99B H -0.3626 -0.2182 0.0494 0.099 Uiso 1 1 calc R B 1
C98 C -0.0432(11) 0.5004(7) 0.5233(5) 0.075(4) Uani 0.50 1 d P . .
H98A H -0.0348 0.5092 0.5655 0.090 Uiso 0.50 1 calc PR . .
H98B H -0.1120 0.4944 0.5134 0.090 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.00735(14) 0.41625(10) 0.50955(9) 0.0859(5) Uani 1 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Rh1 P2 157.96(7) . . ?
N1 Rh1 P3 86.58(7) . . ?
P2 Rh1 P3 97.97(3) . . ?
N1 Rh1 P1 85.96(7) . . ?
P2 Rh1 P1 98.36(3) . . ?
P3 Rh1 P1 153.73(3) . . ?
C31 P1 C11 104.60(13) . . ?
C31 P1 C21 102.50(13) . . ?
C11 P1 C21 102.51(12) . . ?
C31 P1 Rh1 121.54(9) . . ?
C11 P1 Rh1 117.99(9) . . ?
C21 P1 Rh1 104.98(9) . . ?
C51 P2 C61 104.48(13) . . ?
C51 P2 C41 101.29(13) . . ?
C61 P2 C41 101.31(13) . . ?
C51 P2 Rh1 124.30(9) . . ?
C61 P2 Rh1 109.79(9) . . ?
C41 P2 Rh1 112.99(9) . . ?
C81 P3 C91 104.10(13) . . ?
C81 P3 C71 103.55(14) . . ?
C91 P3 C71 102.47(14) . . ?
C81 P3 Rh1 117.40(10) . . ?
C91 P3 Rh1 121.61(9) . . ?
C71 P3 Rh1 105.32(9) . . ?
C4 N1 Rh1 169.8(2) . . ?
C4 B1 C3 110.9(3) . . ?
C4 B1 C1 105.3(2) . . ?
C3 B1 C1 111.1(3) . . ?
C4 B1 C2 109.4(2) . . ?
C3 B1 C2 109.4(3) . . ?
C1 B1 C2 110.6(3) . . ?
F12 C1 F13 105.8(3) . . ?
F12 C1 F11 105.5(3) . . ?
F13 C1 F11 105.2(3) . . ?
F12 C1 B1 113.4(3) . . ?
F13 C1 B1 114.7(3) . . ?
F11 C1 B1 111.3(3) . . ?
F21 C2 F22 102.8(3) . . ?
F21 C2 F23 106.1(4) . . ?
F22 C2 F23 105.1(3) . . ?
F21 C2 B1 115.3(3) . . ?
F22 C2 B1 113.7(4) . . ?
F23 C2 B1 112.8(3) . . ?
F32 C3 F33 106.0(3) . . ?
F32 C3 F31 102.3(4) . . ?
F33 C3 F31 105.6(3) . . ?
F32 C3 B1 115.4(3) . . ?
F33 C3 B1 113.5(3) . . ?
F31 C3 B1 112.9(3) . . ?
N1 C4 B1 173.8(3) . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 P1 120.8(2) . . ?
C12 C11 P1 120.1(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . n
C11 C12 H12 119.7 . . n
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . n
C12 C13 H13 119.9 . . n
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . n
C15 C14 H14 120.2 . . n
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . n
C16 C15 H15 119.6 . . n
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . n
C11 C16 H16 120.0 . . n
C22 C21 C26 118.8(3) . . ?
C22 C21 P1 122.5(2) . . ?
C26 C21 P1 118.7(2) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . n
C21 C22 H22 119.9 . . n
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . n
C22 C23 H23 119.8 . . n
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . n
C25 C24 H24 120.0 . . n
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . n
C24 C25 H25 120.0 . . n
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . n
C21 C26 H26 119.7 . . n
C36 C31 C32 118.7(3) . . ?
C36 C31 P1 123.0(2) . . ?
C32 C31 P1 118.3(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . n
C31 C32 H32 119.8 . . n
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . n
C32 C33 H33 119.9 . . n
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . n
C33 C34 H34 120.2 . . n
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . n
C36 C35 H35 119.8 . . n
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . n
C31 C36 H36 119.7 . . n
C46 C41 C42 118.3(3) . . ?
C46 C41 P2 118.5(2) . . ?
C42 C41 P2 123.2(2) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . n
C41 C42 H42 119.8 . . n
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . n
C42 C43 H43 119.8 . . n
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . n
C45 C44 H44 120.0 . . n
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . n
C46 C45 H45 120.3 . . n
C41 C46 C45 121.3(3) . . ?
C41 C46 H46 119.4 . . n
C45 C46 H46 119.4 . . n
C52 C51 C56 119.1(3) . . ?
C52 C51 P2 118.3(2) . . ?
C56 C51 P2 122.5(2) . . ?
C51 C52 C53 120.7(3) . . ?
C51 C52 H52 119.7 . . n
C53 C52 H52 119.7 . . n
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . n
C52 C53 H53 120.2 . . n
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.1 . . n
C53 C54 H54 120.1 . . n
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . n
C56 C55 H55 119.8 . . n
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . n
C51 C56 H56 119.9 . . n
C62 C61 C66 118.0(3) . . ?
C62 C61 P2 122.3(2) . . ?
C66 C61 P2 119.5(2) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . n
C61 C62 H62 119.8 . . n
C64 C63 C62 120.8(3) . . ?
C64 C63 H63 119.6 . . n
C62 C63 H63 119.6 . . n
C63 C64 C65 119.5(3) . . ?
C63 C64 H64 120.3 . . n
C65 C64 H64 120.3 . . n
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . n
C64 C65 H65 119.8 . . n
C65 C66 C61 120.8(3) . . ?
C65 C66 H66 119.6 . . n
C61 C66 H66 119.6 . . n
C72 C71 C76 117.8(3) . . ?
C72 C71 P3 120.6(3) . . ?
C76 C71 P3 121.5(2) . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 H72 119.8 . . n
C71 C72 H72 119.8 . . n
C74 C73 C72 121.2(4) . . ?
C74 C73 H73 119.4 . . n
C72 C73 H73 119.4 . . n
C75 C74 C73 118.9(3) . . ?
C75 C74 H74 120.5 . . n
C73 C74 H74 120.5 . . n
C74 C75 C76 120.6(4) . . ?
C74 C75 H75 119.7 . . n
C76 C75 H75 119.7 . . n
C75 C76 C71 121.1(3) . . ?
C75 C76 H76 119.5 . . n
C71 C76 H76 119.5 . . n
C82 C81 C86 119.7(3) . . ?
C82 C81 P3 117.7(2) . . ?
C86 C81 P3 122.6(2) . . ?
C81 C82 C83 120.3(3) . . ?
C81 C82 H82 119.9 . . n
C83 C82 H82 119.9 . . n
C84 C83 C82 119.8(4) . . ?
C84 C83 H83 120.1 . . n
C82 C83 H83 120.1 . . n
C83 C84 C85 120.5(3) . . ?
C83 C84 H84 119.7 . . n
C85 C84 H84 119.7 . . n
C84 C85 C86 120.1(3) . . ?
C84 C85 H85 119.9 . . n
C86 C85 H85 119.9 . . n
C85 C86 C81 119.6(3) . . ?
C85 C86 H86 120.2 . . n
C81 C86 H86 120.2 . . n
C92 C91 C96 118.6(3) . . ?
C92 C91 P3 118.4(2) . . ?
C96 C91 P3 122.9(2) . . ?
C93 C92 C91 121.0(3) . . ?
C93 C92 H92 119.5 . . n
C91 C92 H92 119.5 . . n
C92 C93 C94 120.2(3) . . ?
C92 C93 H93 119.9 . . n
C94 C93 H93 119.9 . . n
C95 C94 C93 119.6(3) . . ?
C95 C94 H94 120.2 . . n
C93 C94 H94 120.2 . . n
C94 C95 C96 120.5(3) . . ?
C94 C95 H95 119.7 . . n
C96 C95 H95 119.7 . . n
C95 C96 C91 120.1(3) . . ?
C95 C96 H96 119.9 . . n
C91 C96 H96 119.9 . . n
Cl1A C99 Cl1C 33.7(4) . . ?
Cl1A C99 Cl1B 39.3(4) . . ?
Cl1C C99 Cl1B 36.6(5) . . ?
Cl1A C99 Cl1D 21.1(3) . . ?
Cl1C C99 Cl1D 39.0(6) . . ?
Cl1B C99 Cl1D 22.3(7) . . ?
Cl1A C99 Cl2 117.5(3) . . ?
Cl1C C99 Cl2 141.4(6) . . ?
Cl1B C99 Cl2 105.4(5) . . ?
Cl1D C99 Cl2 104.1(4) . . ?
Cl1A C99 H99A 107.9 . . n
Cl1C C99 H99A 107.0 . . n
Cl1B C99 H99A 142.5 . . n
Cl1D C99 H99A 129.0 . . n
Cl2 C99 H99A 107.9 . . n
Cl1A C99 H99B 107.9 . . n
Cl1C C99 H99B 76.4 . . n
Cl1B C99 H99B 77.7 . . n
Cl1D C99 H99B 99.2 . . n
Cl2 C99 H99B 107.9 . . n
H99A C99 H99B 107.2 . . n
Cl3 C98 Cl3 119.1(7) . 3_566 ?
Cl3 C98 H98A 107.5 . . n
Cl3 C98 H98A 107.5 3_566 . n
Cl3 C98 H98B 107.5 . . n
Cl3 C98 H98B 107.5 3_566 . n
H98A C98 H98B 107.0 . . n
C98 Cl3 C98 60.9(7) . 3_566 ?
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 N1 2.067(2) . ?
Rh1 P2 2.2501(7) . ?
Rh1 P3 2.3221(7) . ?
Rh1 P1 2.3240(7) . ?
P1 C31 1.826(3) . ?
P1 C11 1.828(3) . ?
P1 C21 1.832(3) . ?
P2 C51 1.828(3) . ?
P2 C61 1.841(3) . ?
P2 C41 1.847(3) . ?
P3 C81 1.821(3) . ?
P3 C91 1.831(3) . ?
P3 C71 1.839(3) . ?
F11 C1 1.366(5) . ?
F12 C1 1.323(5) . ?
F13 C1 1.350(4) . ?
F21 C2 1.317(5) . ?
F22 C2 1.366(5) . ?
F23 C2 1.373(4) . ?
F31 C3 1.364(6) . ?
F32 C3 1.324(5) . ?
F33 C3 1.352(4) . ?
N1 C4 1.139(4) . ?
B1 C4 1.597(4) . ?
B1 C3 1.615(5) . ?
B1 C1 1.619(5) . ?
B1 C2 1.620(5) . ?
C11 C16 1.398(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . n
C13 C14 1.386(5) . ?
C13 H13 0.9500 . n
C14 C15 1.387(5) . ?
C14 H14 0.9500 . n
C15 C16 1.391(4) . ?
C15 H15 0.9500 . n
C16 H16 0.9500 . n
C21 C22 1.398(4) . ?
C21 C26 1.404(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . n
C23 C24 1.384(5) . ?
C23 H23 0.9500 . n
C24 C25 1.391(5) . ?
C24 H24 0.9500 . n
C25 C26 1.383(4) . ?
C25 H25 0.9500 . n
C26 H26 0.9500 . n
C31 C36 1.391(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . n
C33 C34 1.385(5) . ?
C33 H33 0.9500 . n
C34 C35 1.377(5) . ?
C34 H34 0.9500 . n
C35 C36 1.391(4) . ?
C35 H35 0.9500 . n
C36 H36 0.9500 . n
C41 C46 1.392(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . n
C43 C44 1.381(5) . ?
C43 H43 0.9500 . n
C44 C45 1.386(5) . ?
C44 H44 0.9500 . n
C45 C46 1.398(4) . ?
C45 H45 0.9500 . n
C46 H46 0.9500 . n
C51 C52 1.391(4) . ?
C51 C56 1.402(4) . ?
C52 C53 1.397(4) . ?
C52 H52 0.9500 . n
C53 C54 1.396(5) . ?
C53 H53 0.9500 . n
C54 C55 1.386(5) . ?
C54 H54 0.9500 . n
C55 C56 1.390(4) . ?
C55 H55 0.9500 . n
C56 H56 0.9500 . n
C61 C62 1.403(4) . ?
C61 C66 1.403(4) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . n
C63 C64 1.375(5) . ?
C63 H63 0.9500 . n
C64 C65 1.389(5) . ?
C64 H64 0.9500 . n
C65 C66 1.386(4) . ?
C65 H65 0.9500 . n
C66 H66 0.9500 . n
C71 C72 1.395(5) . ?
C71 C76 1.395(5) . ?
C72 C73 1.393(5) . ?
C72 H72 0.9500 . n
C73 C74 1.379(6) . ?
C73 H73 0.9500 . n
C74 C75 1.373(6) . ?
C74 H74 0.9500 . n
C75 C76 1.393(5) . ?
C75 H75 0.9500 . n
C76 H76 0.9500 . n
C81 C82 1.390(4) . ?
C81 C86 1.405(4) . ?
C82 C83 1.397(4) . ?
C82 H82 0.9500 . n
C83 C84 1.384(6) . ?
C83 H83 0.9500 . n
C84 C85 1.387(6) . ?
C84 H84 0.9500 . n
C85 C86 1.394(5) . ?
C85 H85 0.9500 . n
C86 H86 0.9500 . n
C91 C92 1.396(4) . ?
C91 C96 1.401(4) . ?
C92 C93 1.382(5) . ?
C92 H92 0.9500 . n
C93 C94 1.393(6) . ?
C93 H93 0.9500 . n
C94 C95 1.383(5) . ?
C94 H94 0.9500 . n
C95 C96 1.396(4) . ?
C95 H95 0.9500 . n
C96 H96 0.9500 . n
Cl1A C99 1.69001(10) . ?
Cl1B C99 1.69001(10) . ?
Cl1C C99 1.68999(11) . ?
Cl1D C99 1.69001(11) . ?
Cl2 C99 1.712(5) . ?
C99 H99A 0.9900 . n
C99 H99B 0.9900 . n
C98 Cl3 1.634(13) . ?
C98 Cl3 1.697(12) 3_566 ?
C98 H98A 0.9900 . n
C98 H98B 0.9900 . n
Cl3 C98 1.697(12) 3_566 ?
