#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:14:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178641 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075221.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_4075221
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            'C58 H45 B F9 N P3 Rh'
_chemical_formula_weight         1133.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.34210(10)
_cell_length_b                   17.5818(2)
_cell_length_c                   23.4382(2)
_cell_measurement_reflns_used    86223
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.04
_cell_volume                     5068.25(8)
_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 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71780
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         6.19
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_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
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         15896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0368
_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)+(0.1188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                12495
_reflns_number_total             15896
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om060135zsi20060215_065950.cif
_cod_data_source_block           (PPh3)3RhCNB(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 (45
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 (90 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/n
_cod_database_code               4075221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Rh1 Rh 0.362048(11) 0.830743(8) 0.210447(6) 0.01058(5) Uani 1 1 d .
P1 P 0.54812(4) 0.84300(3) 0.23259(2) 0.01185(10) Uani 1 1 d .
P2 P 0.31369(4) 0.80577(3) 0.30341(2) 0.01193(10) Uani 1 1 d .
P3 P 0.18540(4) 0.85998(3) 0.17008(2) 0.01255(10) Uani 1 1 d .
N1 N 0.43067(14) 0.78634(11) 0.09066(7) 0.0186(4) Uani 1 1 d .
B1 B 0.4654(2) 0.75461(16) 0.03437(10) 0.0213(5) Uani 1 1 d .
F11 F 0.38392(14) 0.74384(13) -0.06690(6) 0.0522(5) Uani 1 1 d .
F12 F 0.28825(14) 0.69959(14) -0.00124(7) 0.0552(6) Uani 1 1 d .
F13 F 0.30505(16) 0.82086(13) -0.01287(8) 0.0584(6) Uani 1 1 d .
F21 F 0.45789(19) 0.63035(10) 0.08555(9) 0.0595(6) Uani 1 1 d .
F22 F 0.49233(16) 0.62338(11) -0.00299(8) 0.0522(5) Uani 1 1 d .
F23 F 0.61569(15) 0.66087(9) 0.06136(7) 0.0385(4) Uani 1 1 d .
F31 F 0.52857(14) 0.87706(10) -0.00477(7) 0.0407(4) Uani 1 1 d .
F32 F 0.61026(12) 0.77720(10) -0.03181(6) 0.0354(4) Uani 1 1 d .
F33 F 0.64442(11) 0.82074(8) 0.05364(6) 0.0245(3) Uani 1 1 d .
C1 C 0.3613(2) 0.7551(2) -0.01173(11) 0.0400(7) Uani 1 1 d .
C2 C 0.5079(2) 0.66682(15) 0.04452(12) 0.0326(6) Uani 1 1 d .
C3 C 0.56295(18) 0.80751(15) 0.01315(9) 0.0232(4) Uani 1 1 d .
C4 C 0.40278(16) 0.80841(12) 0.13328(8) 0.0152(4) Uani 1 1 d .
C11 C 0.59253(16) 0.89453(12) 0.29853(8) 0.0142(4) Uani 1 1 d .
C12 C 0.52915(17) 0.95647(12) 0.31203(9) 0.0182(4) Uani 1 1 d .
H12 H 0.4650 0.9682 0.2885 0.022 Uiso 1 1 calc R
C13 C 0.5586(2) 1.00105(14) 0.35935(10) 0.0256(5) Uani 1 1 d .
H13 H 0.5144 1.0430 0.3682 0.031 Uiso 1 1 calc R
C14 C 0.6523(2) 0.98489(14) 0.39401(10) 0.0269(5) Uani 1 1 d .
H14 H 0.6718 1.0153 0.4268 0.032 Uiso 1 1 calc R
C15 C 0.71765(19) 0.92410(14) 0.38070(10) 0.0247(5) Uani 1 1 d .
H15 H 0.7824 0.9131 0.4041 0.030 Uiso 1 1 calc R
C16 C 0.68775(17) 0.87933(13) 0.33286(9) 0.0193(4) Uani 1 1 d .
H16 H 0.7327 0.8381 0.3236 0.023 Uiso 1 1 calc R
C21 C 0.61372(16) 0.90379(11) 0.18171(8) 0.0142(4) Uani 1 1 d .
C22 C 0.55306(17) 0.94917(12) 0.14241(9) 0.0175(4) Uani 1 1 d .
H22 H 0.4759 0.9464 0.1400 0.021 Uiso 1 1 calc R
C23 C 0.60347(19) 0.99869(13) 0.10635(9) 0.0220(4) Uani 1 1 d .
H23 H 0.5610 1.0294 0.0797 0.026 Uiso 1 1 calc R
C24 C 0.71600(19) 1.00279(13) 0.10978(9) 0.0221(4) Uani 1 1 d .
H24 H 0.7509 1.0359 0.0850 0.027 Uiso 1 1 calc R
C25 C 0.77762(18) 0.95876(13) 0.14927(10) 0.0226(4) Uani 1 1 d .
H25 H 0.8547 0.9622 0.1519 0.027 Uiso 1 1 calc R
C26 C 0.72717(17) 0.90938(12) 0.18523(9) 0.0184(4) Uani 1 1 d .
H26 H 0.7700 0.8794 0.2123 0.022 Uiso 1 1 calc R
C31 C 0.62979(15) 0.75627(11) 0.23405(9) 0.0153(4) Uani 1 1 d .
C32 C 0.64562(17) 0.71303(13) 0.28378(9) 0.0205(4) Uani 1 1 d .
H32 H 0.6165 0.7299 0.3178 0.025 Uiso 1 1 calc R
C33 C 0.70395(19) 0.64505(14) 0.28394(11) 0.0256(5) Uani 1 1 d .
H33 H 0.7161 0.6167 0.3184 0.031 Uiso 1 1 calc R
C34 C 0.74411(18) 0.61871(13) 0.23452(11) 0.0243(5) Uani 1 1 d .
H34 H 0.7828 0.5720 0.2347 0.029 Uiso 1 1 calc R
C35 C 0.7278(2) 0.66066(14) 0.18450(11) 0.0268(5) Uani 1 1 d .
H35 H 0.7550 0.6426 0.1503 0.032 Uiso 1 1 calc R
C36 C 0.67125(19) 0.72960(13) 0.18430(9) 0.0219(4) Uani 1 1 d .
H36 H 0.6610 0.7585 0.1500 0.026 Uiso 1 1 calc R
C41 C 0.41171(16) 0.75252(11) 0.35130(8) 0.0142(4) Uani 1 1 d .
C42 C 0.41721(18) 0.67321(12) 0.34844(9) 0.0183(4) Uani 1 1 d .
H42 H 0.3701 0.6466 0.3212 0.022 Uiso 1 1 calc R
C43 C 0.49081(18) 0.63268(13) 0.38496(10) 0.0219(4) Uani 1 1 d .
H43 H 0.4929 0.5788 0.3829 0.026 Uiso 1 1 calc R
C44 C 0.56114(19) 0.67089(13) 0.42446(10) 0.0218(4) Uani 1 1 d .
H44 H 0.6123 0.6433 0.4490 0.026 Uiso 1 1 calc R
C45 C 0.55628(18) 0.74932(13) 0.42792(9) 0.0208(4) Uani 1 1 d .
H45 H 0.6034 0.7755 0.4554 0.025 Uiso 1 1 calc R
C46 C 0.48258(17) 0.79023(12) 0.39130(8) 0.0170(4) Uani 1 1 d .
H46 H 0.4807 0.8442 0.3937 0.020 Uiso 1 1 calc R
C51 C 0.27249(16) 0.87918(12) 0.35234(8) 0.0158(4) Uani 1 1 d .
C52 C 0.25873(17) 0.86314(13) 0.41011(9) 0.0195(4) Uani 1 1 d .
H52 H 0.2694 0.8128 0.4243 0.023 Uiso 1 1 calc R
C53 C 0.22955(19) 0.92061(15) 0.44658(9) 0.0246(5) Uani 1 1 d .
H53 H 0.2203 0.9092 0.4855 0.029 Uiso 1 1 calc R
C54 C 0.2139(2) 0.99430(15) 0.42666(11) 0.0287(5) Uani 1 1 d .
H54 H 0.1935 1.0333 0.4517 0.034 Uiso 1 1 calc R
C55 C 0.22812(19) 1.01094(14) 0.36971(10) 0.0253(5) Uani 1 1 d .
H55 H 0.2181 1.0615 0.3559 0.030 Uiso 1 1 calc R
C56 C 0.25713(17) 0.95337(12) 0.33272(9) 0.0186(4) Uani 1 1 d .
H56 H 0.2664 0.9650 0.2939 0.022 Uiso 1 1 calc R
C61 C 0.20184(16) 0.73668(11) 0.29690(8) 0.0142(4) Uani 1 1 d .
C62 C 0.20025(17) 0.68510(12) 0.25136(9) 0.0171(4) Uani 1 1 d .
H62 H 0.2558 0.6872 0.2257 0.020 Uiso 1 1 calc R
C63 C 0.11841(18) 0.63076(13) 0.24315(9) 0.0202(4) Uani 1 1 d .
H63 H 0.1182 0.5959 0.2122 0.024 Uiso 1 1 calc R
C64 C 0.03717(18) 0.62786(13) 0.28059(9) 0.0220(4) Uani 1 1 d .
H64 H -0.0190 0.5910 0.2750 0.026 Uiso 1 1 calc R
C65 C 0.03734(18) 0.67829(13) 0.32603(10) 0.0215(4) Uani 1 1 d .
H65 H -0.0184 0.6758 0.3516 0.026 Uiso 1 1 calc R
C66 C 0.11962(17) 0.73275(13) 0.33421(8) 0.0176(4) Uani 1 1 d .
H66 H 0.1196 0.7673 0.3654 0.021 Uiso 1 1 calc R
C71 C 0.10088(16) 0.78784(12) 0.13145(8) 0.0153(4) Uani 1 1 d .
C72 C -0.01169(17) 0.79773(13) 0.12014(9) 0.0203(4) Uani 1 1 d .
H72 H -0.0463 0.8404 0.1356 0.024 Uiso 1 1 calc R
C73 C -0.07306(19) 0.74567(14) 0.08648(10) 0.0259(5) Uani 1 1 d .
H73 H -0.1492 0.7528 0.0790 0.031 Uiso 1 1 calc R
C74 C -0.0227(2) 0.68320(14) 0.06382(10) 0.0244(5) Uani 1 1 d .
H74 H -0.0645 0.6478 0.0406 0.029 Uiso 1 1 calc R
C75 C 0.0882(2) 0.67229(13) 0.07502(10) 0.0218(4) Uani 1 1 d .
H75 H 0.1222 0.6293 0.0597 0.026 Uiso 1 1 calc R
C76 C 0.14999(17) 0.72439(12) 0.10881(9) 0.0175(4) Uani 1 1 d .
H76 H 0.2260 0.7166 0.1164 0.021 Uiso 1 1 calc R
C81 C 0.19802(16) 0.93306(12) 0.11522(8) 0.0141(4) Uani 1 1 d .
C82 C 0.13460(17) 0.93340(12) 0.06261(9) 0.0172(4) Uani 1 1 d .
H82 H 0.0838 0.8937 0.0537 0.021 Uiso 1 1 calc R
C83 C 0.14595(18) 0.99178(13) 0.02350(9) 0.0196(4) Uani 1 1 d .
H83 H 0.1030 0.9914 -0.0121 0.024 Uiso 1 1 calc R
C84 C 0.21934(18) 1.05061(13) 0.03578(9) 0.0215(4) Uani 1 1 d .
H84 H 0.2267 1.0902 0.0088 0.026 Uiso 1 1 calc R
C85 C 0.28183(18) 1.05102(12) 0.08789(9) 0.0203(4) Uani 1 1 d .
H85 H 0.3322 1.0910 0.0967 0.024 Uiso 1 1 calc R
C86 C 0.27076(16) 0.99286(12) 0.12731(9) 0.0164(4) Uani 1 1 d .
H86 H 0.3134 0.9939 0.1630 0.020 Uiso 1 1 calc R
C91 C 0.08987(15) 0.90537(12) 0.21563(8) 0.0155(4) Uani 1 1 d .
C92 C 0.08478(17) 0.98478(13) 0.22113(9) 0.0190(4) Uani 1 1 d .
H92 H 0.1264 1.0162 0.1982 0.023 Uiso 1 1 calc R
C93 C 0.01915(18) 1.01790(15) 0.25995(10) 0.0249(5) Uani 1 1 d .
H93 H 0.0150 1.0717 0.2627 0.030 Uiso 1 1 calc R
C94 C -0.03992(19) 0.97289(16) 0.29446(10) 0.0282(5) Uani 1 1 d .
H94 H -0.0829 0.9955 0.3216 0.034 Uiso 1 1 calc R
C95 C -0.03591(18) 0.89422(15) 0.28912(10) 0.0248(5) Uani 1 1 d .
H95 H -0.0761 0.8630 0.3128 0.030 Uiso 1 1 calc R
C96 C 0.02693(17) 0.86092(14) 0.24901(9) 0.0198(4) Uani 1 1 d .
H96 H 0.0266 0.8072 0.2445 0.024 Uiso 1 1 calc R
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'
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_publ_flag
C4 Rh1 P1 84.24(6) ?
C4 Rh1 P2 157.65(6) ?
P1 Rh1 P2 97.656(18) ?
C4 Rh1 P3 88.47(6) ?
P1 Rh1 P3 158.896(19) ?
P2 Rh1 P3 96.594(18) ?
C31 P1 C11 105.71(9) ?
C31 P1 C21 103.01(9) ?
C11 P1 C21 98.18(9) ?
C31 P1 Rh1 117.44(7) ?
C11 P1 Rh1 117.02(6) ?
C21 P1 Rh1 112.95(7) ?
C51 P2 C61 105.84(9) ?
C51 P2 C41 100.38(9) ?
C61 P2 C41 99.55(9) ?
C51 P2 Rh1 123.79(7) ?
C61 P2 Rh1 107.11(6) ?
C41 P2 Rh1 117.19(6) ?
C81 P3 C71 102.51(9) ?
C81 P3 C91 101.49(9) ?
C71 P3 C91 102.78(9) ?
C81 P3 Rh1 107.70(6) ?
C71 P3 Rh1 121.07(7) ?
C91 P3 Rh1 118.55(6) ?
C4 N1 B1 178.0(2) ?
N1 B1 C1 108.24(18) ?
N1 B1 C3 108.83(19) ?
C1 B1 C3 111.1(2) ?
N1 B1 C2 109.14(19) ?
C1 B1 C2 109.3(2) ?
C3 B1 C2 110.18(19) ?
F13 C1 F11 104.6(2) ?
F13 C1 F12 105.6(2) ?
F11 C1 F12 105.0(2) ?
F13 C1 B1 113.5(2) ?
F11 C1 B1 115.0(2) ?
F12 C1 B1 112.2(2) ?
F21 C2 F23 104.6(2) ?
F21 C2 F22 106.1(2) ?
F23 C2 F22 105.3(2) ?
F21 C2 B1 113.0(2) ?
F23 C2 B1 114.1(2) ?
F22 C2 B1 113.0(2) ?
F33 C3 F31 105.1(2) ?
F33 C3 F32 105.76(18) ?
F31 C3 F32 105.00(18) ?
F33 C3 B1 114.26(18) ?
F31 C3 B1 112.98(19) ?
F32 C3 B1 112.93(19) ?
N1 C4 Rh1 171.27(19) ?
C12 C11 C16 118.77(19) ?
C12 C11 P1 116.33(15) ?
C16 C11 P1 124.73(16) ?
C13 C12 C11 120.7(2) ?
C13 C12 H12 119.6 n
C11 C12 H12 119.6 n
C12 C13 C14 120.3(2) ?
C12 C13 H13 119.8 n
C14 C13 H13 119.8 n
C13 C14 C15 119.8(2) ?
C13 C14 H14 120.1 n
C15 C14 H14 120.1 n
C14 C15 C16 119.7(2) ?
C14 C15 H15 120.2 n
C16 C15 H15 120.2 n
C11 C16 C15 120.7(2) ?
C11 C16 H16 119.7 n
C15 C16 H16 119.7 n
C22 C21 C26 118.68(18) ?
C22 C21 P1 121.44(15) ?
C26 C21 P1 119.69(15) ?
C21 C22 C23 121.13(19) ?
C21 C22 H22 119.4 n
C23 C22 H22 119.4 n
C24 C23 C22 119.5(2) ?
C24 C23 H23 120.2 n
C22 C23 H23 120.2 n
C25 C24 C23 120.09(19) ?
C25 C24 H24 120.0 n
C23 C24 H24 120.0 n
C24 C25 C26 120.3(2) ?
C24 C25 H25 119.8 n
C26 C25 H25 119.8 n
C25 C26 C21 120.3(2) ?
C25 C26 H26 119.9 n
C21 C26 H26 119.9 n
C32 C31 C36 118.78(19) ?
C32 C31 P1 120.69(16) ?
C36 C31 P1 120.39(16) ?
C31 C32 C33 120.4(2) ?
C31 C32 H32 119.8 n
C33 C32 H32 119.8 n
C34 C33 C32 120.5(2) ?
C34 C33 H33 119.7 n
C32 C33 H33 119.7 n
C33 C34 C35 119.7(2) ?
C33 C34 H34 120.2 n
C35 C34 H34 120.2 n
C34 C35 C36 120.1(2) ?
C34 C35 H35 120.0 n
C36 C35 H35 120.0 n
C31 C36 C35 120.5(2) ?
C31 C36 H36 119.8 n
C35 C36 H36 119.8 n
C42 C41 C46 118.43(19) ?
C42 C41 P2 120.75(16) ?
C46 C41 P2 120.82(16) ?
C41 C42 C43 120.9(2) ?
C41 C42 H42 119.6 n
C43 C42 H42 119.6 n
C44 C43 C42 120.1(2) ?
C44 C43 H43 119.9 n
C42 C43 H43 119.9 n
C43 C44 C45 119.6(2) ?
C43 C44 H44 120.2 n
C45 C44 H44 120.2 n
C44 C45 C46 120.4(2) ?
C44 C45 H45 119.8 n
C46 C45 H45 119.8 n
C41 C46 C45 120.5(2) ?
C41 C46 H46 119.7 n
C45 C46 H46 119.7 n
C56 C51 C52 118.82(19) ?
C56 C51 P2 119.50(15) ?
C52 C51 P2 121.65(16) ?
C53 C52 C51 120.3(2) ?
C53 C52 H52 119.9 n
C51 C52 H52 119.9 n
C52 C53 C54 120.6(2) ?
C52 C53 H53 119.7 n
C54 C53 H53 119.7 n
C53 C54 C55 119.6(2) ?
C53 C54 H54 120.2 n
C55 C54 H54 120.2 n
C54 C55 C56 120.1(2) ?
C54 C55 H55 119.9 n
C56 C55 H55 119.9 n
C51 C56 C55 120.6(2) ?
C51 C56 H56 119.7 n
C55 C56 H56 119.7 n
C66 C61 C62 118.76(19) ?
C66 C61 P2 124.18(16) ?
C62 C61 P2 117.06(15) ?
C63 C62 C61 120.93(19) ?
C63 C62 H62 119.5 n
C61 C62 H62 119.5 n
C62 C63 C64 119.5(2) ?
C62 C63 H63 120.3 n
C64 C63 H63 120.3 n
C65 C64 C63 120.5(2) ?
C65 C64 H64 119.7 n
C63 C64 H64 119.7 n
C64 C65 C66 119.9(2) ?
C64 C65 H65 120.1 n
C66 C65 H65 120.1 n
C61 C66 C65 120.4(2) ?
C61 C66 H66 119.8 n
C65 C66 H66 119.8 n
C76 C71 C72 118.81(19) ?
C76 C71 P3 119.59(15) ?
C72 C71 P3 121.41(16) ?
C73 C72 C71 120.6(2) ?
C73 C72 H72 119.7 n
C71 C72 H72 119.7 n
C72 C73 C74 119.8(2) ?
C72 C73 H73 120.1 n
C74 C73 H73 120.1 n
C75 C74 C73 120.2(2) ?
C75 C74 H74 119.9 n
C73 C74 H74 119.9 n
C74 C75 C76 120.1(2) ?
C74 C75 H75 119.9 n
C76 C75 H75 119.9 n
C75 C76 C71 120.4(2) ?
C75 C76 H76 119.8 n
C71 C76 H76 119.8 n
C86 C81 C82 118.48(18) ?
C86 C81 P3 118.44(15) ?
C82 C81 P3 123.03(15) ?
C83 C82 C81 120.16(19) ?
C83 C82 H82 119.9 n
C81 C82 H82 119.9 n
C84 C83 C82 120.84(19) ?
C84 C83 H83 119.6 n
C82 C83 H83 119.6 n
C83 C84 C85 119.39(19) ?
C83 C84 H84 120.3 n
C85 C84 H84 120.3 n
C86 C85 C84 120.1(2) ?
C86 C85 H85 119.9 n
C84 C85 H85 119.9 n
C85 C86 C81 121.02(19) ?
C85 C86 H86 119.5 n
C81 C86 H86 119.5 n
C96 C91 C92 118.45(19) ?
C96 C91 P3 119.95(16) ?
C92 C91 P3 121.40(15) ?
C93 C92 C91 120.5(2) ?
C93 C92 H92 119.7 n
C91 C92 H92 119.7 n
C94 C93 C92 120.4(2) ?
C94 C93 H93 119.8 n
C92 C93 H93 119.8 n
C93 C94 C95 119.5(2) ?
C93 C94 H94 120.2 n
C95 C94 H94 120.2 n
C94 C95 C96 120.3(2) ?
C94 C95 H95 119.9 n
C96 C95 H95 119.9 n
C91 C96 C95 120.8(2) ?
C91 C96 H96 119.6 n
C95 C96 H96 119.6 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C4 1.957(2) ?
Rh1 P1 2.3218(5) ?
Rh1 P2 2.3481(5) ?
Rh1 P3 2.3597(5) ?
P1 C31 1.827(2) ?
P1 C11 1.835(2) ?
P1 C21 1.839(2) ?
P2 C51 1.827(2) ?
P2 C61 1.835(2) ?
P2 C41 1.837(2) ?
P3 C81 1.834(2) ?
P3 C71 1.833(2) ?
P3 C91 1.838(2) ?
N1 C4 1.151(3) ?
N1 B1 1.526(3) ?
B1 C1 1.608(4) ?
B1 C3 1.632(3) ?
B1 C2 1.641(4) ?
F11 C1 1.360(3) ?
F12 C1 1.365(4) ?
F13 C1 1.348(4) ?
F21 C2 1.348(3) ?
F22 C2 1.351(3) ?
F23 C2 1.360(3) ?
F31 C3 1.350(3) ?
F32 C3 1.356(3) ?
F33 C3 1.344(3) ?
C11 C12 1.393(3) ?
C11 C16 1.394(3) ?
C12 C13 1.382(3) ?
C12 H12 0.9500 n
C13 C14 1.386(3) ?
C13 H13 0.9500 n
C14 C15 1.390(3) ?
C14 H14 0.9500 n
C15 C16 1.394(3) ?
C15 H15 0.9500 n
C16 H16 0.9500 n
C21 C22 1.389(3) ?
C21 C26 1.399(3) ?
C22 C23 1.395(3) ?
C22 H22 0.9500 n
C23 C24 1.386(3) ?
C23 H23 0.9500 n
C24 C25 1.385(3) ?
C24 H24 0.9500 n
C25 C26 1.393(3) ?
C25 H25 0.9500 n
C26 H26 0.9500 n
C31 C32 1.392(3) ?
C31 C36 1.393(3) ?
C32 C33 1.395(3) ?
C32 H32 0.9500 n
C33 C34 1.378(3) ?
C33 H33 0.9500 n
C34 C35 1.385(3) ?
C34 H34 0.9500 n
C35 C36 1.398(3) ?
C35 H35 0.9500 n
C36 H36 0.9500 n
C41 C42 1.398(3) ?
C41 C46 1.395(3) ?
C42 C43 1.391(3) ?
C42 H42 0.9500 n
C43 C44 1.388(3) ?
C43 H43 0.9500 n
C44 C45 1.383(3) ?
C44 H44 0.9500 n
C45 C46 1.397(3) ?
C45 H45 0.9500 n
C46 H46 0.9500 n
C51 C56 1.391(3) ?
C51 C52 1.407(3) ?
C52 C53 1.390(3) ?
C52 H52 0.9500 n
C53 C54 1.385(4) ?
C53 H53 0.9500 n
C54 C55 1.392(3) ?
C54 H54 0.9500 n
C55 C56 1.399(3) ?
C55 H55 0.9500 n
C56 H56 0.9500 n
C61 C66 1.396(3) ?
C61 C62 1.399(3) ?
C62 C63 1.392(3) ?
C62 H62 0.9500 n
C63 C64 1.387(3) ?
C63 H63 0.9500 n
C64 C65 1.386(3) ?
C64 H64 0.9500 n
C65 C66 1.397(3) ?
C65 H65 0.9500 n
C66 H66 0.9500 n
C71 C76 1.395(3) ?
C71 C72 1.403(3) ?
C72 C73 1.391(3) ?
C72 H72 0.9500 n
C73 C74 1.389(4) ?
C73 H73 0.9500 n
C74 C75 1.385(3) ?
C74 H74 0.9500 n
C75 C76 1.396(3) ?
C75 H75 0.9500 n
C76 H76 0.9500 n
C81 C86 1.396(3) ?
C81 C82 1.404(3) ?
C82 C83 1.391(3) ?
C82 H82 0.9500 n
C83 C84 1.389(3) ?
C83 H83 0.9500 n
C84 C85 1.389(3) ?
C84 H84 0.9500 n
C85 C86 1.393(3) ?
C85 H85 0.9500 n
C86 H86 0.9500 n
C91 C96 1.388(3) ?
C91 C92 1.404(3) ?
C92 C93 1.395(3) ?
C92 H92 0.9500 n
C93 C94 1.382(3) ?
C93 H93 0.9500 n
C94 C95 1.390(4) ?
C94 H94 0.9500 n
C95 C96 1.396(3) ?
C95 H95 0.9500 n
C96 H96 0.9500 n
