#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106148.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_7106148
_publ_author_name
'Romaeo Dallanegra Alasdair P. M. Robertson Adrian B. Chaplin Ian Manners Andrew S. Weller'
_publ_section_title
;
 Tuning the [L2RhH3B·NR3]+ interaction using phosphine bite angle.
 Demonstration by the catalytic formation of polyaminoboranes
;
_journal_name_full               Chem.Commun.
_journal_page_first              3763
_journal_paper_doi               10.1039/c0cc05460g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C32 H12 B F24, C33 H31 F P2 Rh'
_chemical_formula_sum            'C65 H43 B F25 P2 Rh'
_chemical_formula_weight         1474.65
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.8393(7)
_cell_angle_beta                 94.3128(7)
_cell_angle_gamma                94.6952(9)
_cell_formula_units_Z            2
_cell_length_a                   12.5134(2)
_cell_length_b                   13.5513(2)
_cell_length_c                   19.5061(4)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     3154.98(10)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19313
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         12382
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+4.3628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                10432
_reflns_number_total             12382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05460g.txt
_cod_data_source_block           142abc09
_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.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z 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_cell_volume        3154.98(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.72169(2) 0.307122(19) 0.782743(14) 0.02917(9) Uani 1 1 d . . .
P1 P 0.85262(7) 0.35917(6) 0.87259(4) 0.02800(18) Uani 1 1 d . A .
P2 P 0.83389(7) 0.34703(7) 0.70817(5) 0.03120(19) Uani 1 1 d . A .
C1 C 0.5559(2) 0.3360(3) 0.8278(2) 0.0512(10) Uani 1 1 d D A 1
H1 H 0.5375 0.3905 0.8658 0.061 Uiso 0.50 1 calc PR A 1
C2 C 0.5901(3) 0.2481(3) 0.8431(2) 0.0477(10) Uani 1 1 d D A 1
H2 H 0.6032 0.2468 0.8914 0.057 Uiso 0.90 1 calc PR A 1
C3 C 0.6052(3) 0.1620(3) 0.7874(2) 0.0499(10) Uani 1 1 d D A 1
H3 H 0.6238 0.1001 0.7970 0.060 Uiso 1 1 calc R A 1
C4 C 0.5923(2) 0.1694(3) 0.7183(2) 0.0521(11) Uani 1 1 d D A 1
H4 H 0.5992 0.1105 0.6797 0.063 Uiso 0.60 1 calc PR A 1
C5 C 0.5695(3) 0.2609(3) 0.7033(2) 0.0511(10) Uani 1 1 d D A 1
H5 H 0.5684 0.2663 0.6557 0.061 Uiso 1 1 calc R A 1
C6 C 0.5479(3) 0.3458(3) 0.7596(2) 0.0520(10) Uani 1 1 d D A 1
H6 H 0.5286 0.4076 0.7504 0.062 Uiso 1 1 calc R A 1
F1A F 0.5293(5) 0.4055(5) 0.8793(3) 0.101(2) Uani 0.50 1 d PDU B 2
F1B F 0.5996(6) 0.0916(5) 0.6662(4) 0.101(3) Uani 0.40 1 d PDU C 2
F1C F 0.6062(9) 0.2464(7) 0.9074(5) 0.071(7) Uani 0.10 1 d PDU D 2
C7 C 0.9454(3) 0.4714(3) 0.87473(19) 0.0361(8) Uani 1 1 d . . .
H7A H 0.9043 0.5321 0.8805 0.043 Uiso 1 1 calc R A .
H7B H 0.9989 0.4855 0.9172 0.043 Uiso 1 1 calc R . .
C8 C 1.0055(3) 0.4595(3) 0.8082(2) 0.0391(8) Uani 1 1 d . A .
H8A H 1.0642 0.5166 0.8177 0.047 Uiso 1 1 calc R . .
H8B H 1.0387 0.3939 0.7984 0.047 Uiso 1 1 calc R . .
C9 C 0.9323(3) 0.4601(3) 0.7424(2) 0.0402(8) Uani 1 1 d . . .
H9A H 0.9777 0.4656 0.7039 0.048 Uiso 1 1 calc R A .
H9B H 0.8933 0.5223 0.7544 0.048 Uiso 1 1 calc R . .
C10 C 0.7963(3) 0.3997(2) 0.95817(18) 0.0310(7) Uani 1 1 d . . .
C11 C 0.7424(3) 0.4885(3) 0.9737(2) 0.0438(9) Uani 1 1 d . A .
H11 H 0.7387 0.5285 0.9407 0.053 Uiso 1 1 calc R . .
C12 C 0.6945(4) 0.5183(3) 1.0366(2) 0.0539(11) Uani 1 1 d . . .
H12 H 0.6589 0.5792 1.0468 0.065 Uiso 1 1 calc R A .
C13 C 0.6981(3) 0.4605(3) 1.0848(2) 0.0500(10) Uani 1 1 d . A .
H13 H 0.6648 0.4810 1.1279 0.060 Uiso 1 1 calc R . .
C14 C 0.7505(3) 0.3724(3) 1.0699(2) 0.0468(9) Uani 1 1 d . . .
H14 H 0.7531 0.3322 1.1029 0.056 Uiso 1 1 calc R A .
C15 C 0.7994(3) 0.3422(3) 1.0073(2) 0.0380(8) Uani 1 1 d . A .
H15 H 0.8354 0.2816 0.9977 0.046 Uiso 1 1 calc R . .
C16 C 0.9416(3) 0.2640(2) 0.88476(18) 0.0309(7) Uani 1 1 d . . .
C17 C 1.0341(3) 0.2915(3) 0.9328(2) 0.0383(8) Uani 1 1 d . A .
H17 H 1.0521 0.3614 0.9599 0.046 Uiso 1 1 calc R . .
C18 C 1.1004(3) 0.2178(3) 0.9414(2) 0.0441(9) Uani 1 1 d . . .
H18 H 1.1633 0.2373 0.9744 0.053 Uiso 1 1 calc R A .
C19 C 1.0752(3) 0.1166(3) 0.9023(2) 0.0473(10) Uani 1 1 d . A .
H19 H 1.1215 0.0664 0.9076 0.057 Uiso 1 1 calc R . .
C20 C 0.9836(4) 0.0880(3) 0.8556(3) 0.0513(10) Uani 1 1 d . . .
H20 H 0.9658 0.0178 0.8291 0.062 Uiso 1 1 calc R A .
C21 C 0.9164(3) 0.1614(3) 0.8468(2) 0.0415(8) Uani 1 1 d . A .
H21 H 0.8527 0.1409 0.8145 0.050 Uiso 1 1 calc R . .
C22 C 0.7577(3) 0.3797(3) 0.63527(19) 0.0382(8) Uani 1 1 d . . .
C23 C 0.7415(4) 0.3150(4) 0.5670(2) 0.0533(11) Uani 1 1 d . A .
H23 H 0.7746 0.2528 0.5555 0.064 Uiso 1 1 calc R . .
C24 C 0.6767(4) 0.3400(5) 0.5142(2) 0.0726(15) Uani 1 1 d . . .
H24 H 0.6648 0.2941 0.4672 0.087 Uiso 1 1 calc R A .
C25 C 0.6300(4) 0.4302(5) 0.5298(3) 0.0713(15) Uani 1 1 d . A .
H25 H 0.5863 0.4472 0.4935 0.086 Uiso 1 1 calc R . .
C26 C 0.6461(4) 0.4959(4) 0.5973(3) 0.0666(13) Uani 1 1 d . . .
H26 H 0.6140 0.5588 0.6080 0.080 Uiso 1 1 calc R A .
C27 C 0.7095(4) 0.4710(3) 0.6505(2) 0.0529(10) Uani 1 1 d . A .
H27 H 0.7200 0.5168 0.6975 0.063 Uiso 1 1 calc R . .
C28 C 0.9117(3) 0.2445(3) 0.66378(19) 0.0341(7) Uani 1 1 d . . .
C29 C 0.8813(3) 0.1438(3) 0.6636(2) 0.0474(9) Uani 1 1 d . A .
H29 H 0.8213 0.1294 0.6878 0.057 Uiso 1 1 calc R . .
C30 C 0.9371(4) 0.0639(3) 0.6289(2) 0.0551(11) Uani 1 1 d . . .
H30 H 0.9153 -0.0047 0.6294 0.066 Uiso 1 1 calc R A .
C31 C 1.0237(3) 0.0833(3) 0.5937(2) 0.0490(10) Uani 1 1 d . A .
H31 H 1.0620 0.0284 0.5698 0.059 Uiso 1 1 calc R . .
C32 C 1.0548(3) 0.1828(4) 0.5933(2) 0.0529(10) Uani 1 1 d . . .
H32 H 1.1149 0.1964 0.5690 0.063 Uiso 1 1 calc R A .
C33 C 0.9999(3) 0.2629(3) 0.6278(2) 0.0466(9) Uani 1 1 d . A .
H33 H 1.0223 0.3312 0.6270 0.056 Uiso 1 1 calc R . .
B200 B 0.3293(3) 0.8512(3) 0.75559(19) 0.0267(7) Uani 1 1 d . . .
C201 C 0.2677(2) 0.8652(2) 0.82925(17) 0.0271(6) Uani 1 1 d . . .
C202 C 0.3188(3) 0.9137(2) 0.89780(17) 0.0285(7) Uani 1 1 d . . .
H202 H 0.3929 0.9388 0.9029 0.034 Uiso 1 1 calc R . .
C203 C 0.2644(3) 0.9264(2) 0.95898(17) 0.0283(7) Uani 1 1 d D E .
C204 C 0.1562(3) 0.8933(2) 0.95468(18) 0.0300(7) Uani 1 1 d . . .
H204 H 0.1191 0.9029 0.9964 0.036 Uiso 1 1 calc R . .
C205 C 0.1035(2) 0.8453(2) 0.88682(18) 0.0288(7) Uani 1 1 d . . .
C206 C 0.1582(3) 0.8315(2) 0.82646(17) 0.0288(7) Uani 1 1 d . . .
H206 H 0.1198 0.7977 0.7811 0.035 Uiso 1 1 calc R . .
C207 C 0.3255(3) 0.9763(3) 1.03030(19) 0.0421(9) Uani 1 1 d D . .
F101 F -0.07083(18) 0.87143(19) 0.92223(15) 0.0576(6) Uani 1 1 d U . .
F102 F -0.02876(19) 0.71806(17) 0.89724(16) 0.0593(7) Uani 1 1 d U . .
F103 F -0.05970(19) 0.7906(3) 0.81378(14) 0.0863(11) Uani 1 1 d U . .
C208 C -0.0129(3) 0.8066(3) 0.8798(2) 0.0393(8) Uani 1 1 d . . .
F104 F 0.2659(4) 1.0070(8) 1.0828(3) 0.078(2) Uani 0.680(18) 1 d PDU E 1
F105 F 0.3941(6) 1.0568(5) 1.0311(3) 0.0624(18) Uani 0.680(18) 1 d PDU E 1
F106 F 0.3896(7) 0.9115(5) 1.0501(4) 0.076(2) Uani 0.680(18) 1 d PDU E 1
F204 F 0.4176(7) 0.9420(14) 1.0410(6) 0.068(4) Uani 0.320(18) 1 d PDU E 2
F205 F 0.2696(9) 0.9630(14) 1.0834(4) 0.065(4) Uani 0.320(18) 1 d PDU E 2
F206 F 0.3442(18) 1.0772(5) 1.0418(7) 0.089(4) Uani 0.320(18) 1 d PDU E 2
C209 C 0.3200(2) 0.9525(3) 0.72584(17) 0.0288(7) Uani 1 1 d . . .
C210 C 0.3322(3) 0.9480(3) 0.65414(18) 0.0337(7) Uani 1 1 d . . .
H210 H 0.3444 0.8840 0.6223 0.040 Uiso 1 1 calc R . .
C211 C 0.3271(3) 1.0332(3) 0.62753(19) 0.0367(8) Uani 1 1 d D F .
C212 C 0.3074(3) 1.1273(3) 0.6716(2) 0.0381(8) Uani 1 1 d . . .
H212 H 0.3030 1.1856 0.6537 0.046 Uiso 1 1 calc R . .
C213 C 0.2943(3) 1.1340(3) 0.74240(19) 0.0338(7) Uani 1 1 d . . .
C214 C 0.3006(2) 1.0486(2) 0.76900(18) 0.0295(7) Uani 1 1 d . . .
H214 H 0.2915 1.0562 0.8180 0.035 Uiso 1 1 calc R . .
C215 C 0.3403(3) 1.0242(3) 0.5508(2) 0.0536(11) Uani 1 1 d D . .
F107 F 0.3703(11) 1.1060(5) 0.5354(4) 0.107(3) Uani 0.518(12) 1 d PDU F 1
F108 F 0.4066(7) 0.9540(7) 0.5243(4) 0.073(2) Uani 0.518(12) 1 d PDU F 1
F109 F 0.2471(5) 0.9809(10) 0.5098(3) 0.090(3) Uani 0.518(12) 1 d PDU F 1
F207 F 0.3552(10) 0.9349(5) 0.5117(4) 0.080(3) Uani 0.482(12) 1 d PDU F 2
F208 F 0.2617(7) 1.0602(11) 0.5185(4) 0.086(3) Uani 0.482(12) 1 d PDU F 2
F209 F 0.4270(7) 1.0880(7) 0.5457(4) 0.088(3) Uani 0.482(12) 1 d PDU F 2
C216 C 0.2676(3) 1.2329(3) 0.7905(2) 0.0438(9) Uani 1 1 d . . .
F110 F 0.3083(2) 1.31605(18) 0.77209(17) 0.0671(8) Uani 1 1 d U . .
F111 F 0.3046(2) 1.24684(18) 0.85864(13) 0.0559(6) Uani 1 1 d U . .
F112 F 0.16093(18) 1.23825(18) 0.78920(14) 0.0537(6) Uani 1 1 d U . .
C217 C 0.4558(2) 0.8314(2) 0.76940(17) 0.0269(6) Uani 1 1 d . . .
C218 C 0.4884(3) 0.7729(2) 0.81501(18) 0.0314(7) Uani 1 1 d . . .
H218 H 0.4378 0.7522 0.8437 0.038 Uiso 1 1 calc R . .
C219 C 0.5923(3) 0.7443(2) 0.81954(19) 0.0336(7) Uani 1 1 d D G .
C220 C 0.6691(3) 0.7736(3) 0.7795(2) 0.0363(8) Uani 1 1 d . . .
H220 H 0.7398 0.7534 0.7822 0.044 Uiso 1 1 calc R . .
C221 C 0.6395(3) 0.8333(2) 0.73531(19) 0.0345(7) Uani 1 1 d D H .
C222 C 0.5355(3) 0.8617(2) 0.73076(18) 0.0302(7) Uani 1 1 d . . .
H222 H 0.5181 0.9033 0.7003 0.036 Uiso 1 1 calc R . .
C223 C 0.6216(3) 0.6787(3) 0.8668(2) 0.0472(10) Uani 1 1 d D . .
F113 F 0.5992(10) 0.5815(3) 0.8351(4) 0.110(3) Uani 0.529(8) 1 d PDU G 1
F114 F 0.5670(6) 0.6951(6) 0.9239(4) 0.083(2) Uani 0.529(8) 1 d PDU G 1
F115 F 0.7214(4) 0.6956(7) 0.8941(5) 0.090(3) Uani 0.529(8) 1 d PDU G 1
F213 F 0.6502(11) 0.7274(5) 0.9327(3) 0.106(3) Uani 0.471(8) 1 d PDU G 2
F214 F 0.7048(6) 0.6251(7) 0.8456(5) 0.081(3) Uani 0.471(8) 1 d PDU G 2
F215 F 0.5471(5) 0.6049(6) 0.8662(6) 0.086(3) Uani 0.471(8) 1 d PDU G 2
C224 C 0.7205(3) 0.8677(3) 0.6924(2) 0.0507(10) Uani 1 1 d D . .
F116 F 0.7970(4) 0.8079(4) 0.6782(4) 0.087(2) Uani 0.682(7) 1 d PDU H 1
F117 F 0.7752(5) 0.9590(4) 0.7317(3) 0.097(2) Uani 0.682(7) 1 d PDU H 1
F118 F 0.6819(3) 0.8866(6) 0.6350(3) 0.092(2) Uani 0.682(7) 1 d PDU H 1
F216 F 0.7066(9) 0.9537(7) 0.6767(7) 0.081(3) Uani 0.318(7) 1 d PDU H 2
F217 F 0.7138(10) 0.7993(8) 0.6253(4) 0.095(4) Uani 0.318(7) 1 d PDU H 2
F218 F 0.8208(4) 0.8716(11) 0.7149(6) 0.081(3) Uani 0.318(7) 1 d PDU H 2
C225 C 0.2686(3) 0.7485(3) 0.69551(17) 0.0304(7) Uani 1 1 d . . .
C226 C 0.1715(3) 0.7535(3) 0.65658(18) 0.0364(8) Uani 1 1 d . . .
H226 H 0.1454 0.8187 0.6614 0.044 Uiso 1 1 calc R . .
C227 C 0.1122(3) 0.6660(3) 0.6111(2) 0.0445(9) Uani 1 1 d . . .
C228 C 0.1487(3) 0.5700(3) 0.6015(2) 0.0503(10) Uani 1 1 d . . .
H228 H 0.1080 0.5100 0.5705 0.060 Uiso 1 1 calc R . .
C229 C 0.2454(3) 0.5630(3) 0.6379(2) 0.0421(8) Uani 1 1 d D I .
C230 C 0.3038(3) 0.6505(3) 0.68438(18) 0.0347(7) Uani 1 1 d . . .
H230 H 0.3696 0.6435 0.7094 0.042 Uiso 1 1 calc R . .
C231 C 0.0068(4) 0.6748(4) 0.5723(3) 0.0655(13) Uani 1 1 d . . .
F119 F 0.0073(3) 0.6381(3) 0.50174(16) 0.0834(9) Uani 1 1 d U . .
F120 F -0.0177(3) 0.7706(3) 0.5822(2) 0.1101(14) Uani 1 1 d U . .
F121 F -0.0735(3) 0.6212(4) 0.5888(2) 0.1273(16) Uani 1 1 d U . .
C232 C 0.2870(3) 0.4604(3) 0.6288(2) 0.0610(12) Uani 1 1 d D . .
F122 F 0.3897(3) 0.4627(3) 0.6298(4) 0.094(2) Uani 0.719(8) 1 d PDU I 1
F123 F 0.2455(5) 0.3919(3) 0.5682(3) 0.098(2) Uani 0.719(8) 1 d PDU I 1
F124 F 0.2541(7) 0.4169(5) 0.6779(4) 0.124(2) Uani 0.719(8) 1 d PDU I 1
F222 F 0.2180(7) 0.3853(6) 0.6287(9) 0.086(4) Uani 0.281(8) 1 d PDU I 2
F223 F 0.3641(10) 0.4610(7) 0.6807(7) 0.081(4) Uani 0.281(8) 1 d PDU I 2
F224 F 0.3358(14) 0.4284(9) 0.5697(6) 0.106(5) Uani 0.281(8) 1 d PDU I 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'
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
P1 Rh1 P2 90.07(3) . . ?
P1 Rh1 C5 171.32(11) . . ?
P2 Rh1 C5 97.48(11) . . ?
P1 Rh1 C2 98.61(11) . . ?
P2 Rh1 C2 170.61(11) . . ?
C5 Rh1 C2 74.16(15) . . ?
P1 Rh1 C6 136.59(12) . . ?
P2 Rh1 C6 112.64(11) . . ?
C5 Rh1 C6 35.80(15) . . ?
C2 Rh1 C6 63.00(15) . . ?
P1 Rh1 C1 109.18(10) . . ?
P2 Rh1 C1 144.14(12) . . ?
C5 Rh1 C1 62.15(15) . . ?
C2 Rh1 C1 35.00(15) . . ?
C6 Rh1 C1 34.22(15) . . ?
P1 Rh1 C4 145.15(12) . . ?
P2 Rh1 C4 109.52(11) . . ?
C5 Rh1 C4 34.83(16) . . ?
C2 Rh1 C4 61.17(15) . . ?
C6 Rh1 C4 62.48(15) . . ?
C1 Rh1 C4 71.52(13) . . ?
P1 Rh1 C3 114.13(11) . . ?
P2 Rh1 C3 137.50(11) . . ?
C5 Rh1 C3 62.54(15) . . ?
C2 Rh1 C3 34.65(15) . . ?
C6 Rh1 C3 73.98(15) . . ?
C1 Rh1 C3 61.82(14) . . ?
C4 Rh1 C3 33.76(15) . . ?
C16 P1 C10 103.87(15) . . ?
C16 P1 C7 103.59(16) . . ?
C10 P1 C7 102.50(16) . . ?
C16 P1 Rh1 116.89(12) . . ?
C10 P1 Rh1 110.60(11) . . ?
C7 P1 Rh1 117.60(12) . . ?
C9 P2 C28 104.73(17) . . ?
C9 P2 C22 101.72(17) . . ?
C28 P2 C22 104.79(16) . . ?
C9 P2 Rh1 118.30(13) . . ?
C28 P2 Rh1 115.71(12) . . ?
C22 P2 Rh1 109.93(12) . . ?
C6 C1 C2 121.9(4) . . ?
C6 C1 Rh1 72.2(2) . . ?
C2 C1 Rh1 71.44(19) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 Rh1 73.56(19) . . ?
C3 C2 Rh1 75.4(2) . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 Rh1 72.7(2) . . ?
C2 C3 Rh1 69.9(2) . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 Rh1 73.5(2) . . ?
C5 C4 Rh1 69.6(2) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 Rh1 75.5(2) . . ?
C6 C5 Rh1 73.1(2) . . ?
C1 C6 C5 118.0(4) . . ?
C1 C6 Rh1 73.6(2) . . ?
C5 C6 Rh1 71.1(2) . . ?
C8 C7 P1 114.3(2) . . ?
C9 C8 C7 112.6(3) . . ?
C8 C9 P2 114.7(2) . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 P1 122.3(2) . . ?
C11 C10 P1 119.3(3) . . ?
C12 C11 C10 120.6(4) . . ?
C13 C12 C11 120.5(4) . . ?
C12 C13 C14 119.5(4) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C10 120.7(3) . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 P1 119.9(3) . . ?
C17 C16 P1 121.6(3) . . ?
C18 C17 C16 120.6(4) . . ?
C19 C18 C17 120.2(4) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 120.3(4) . . ?
C16 C21 C20 120.4(4) . . ?
C23 C22 C27 118.7(4) . . ?
C23 C22 P2 122.4(3) . . ?
C27 C22 P2 118.8(3) . . ?
C22 C23 C24 120.4(4) . . ?
C25 C24 C23 120.3(5) . . ?
C26 C25 C24 120.0(4) . . ?
C25 C26 C27 120.1(4) . . ?
C26 C27 C22 120.5(4) . . ?
C29 C28 C33 118.0(3) . . ?
C29 C28 P2 119.6(3) . . ?
C33 C28 P2 122.4(3) . . ?
C30 C29 C28 121.0(4) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 119.5(4) . . ?
C31 C32 C33 120.7(4) . . ?
C32 C33 C28 120.5(4) . . ?
C209 B200 C225 109.4(3) . . ?
C209 B200 C217 110.9(3) . . ?
C225 B200 C217 107.5(2) . . ?
C209 B200 C201 109.9(2) . . ?
C225 B200 C201 107.5(3) . . ?
C217 B200 C201 111.4(3) . . ?
C202 C201 C206 115.2(3) . . ?
C202 C201 B200 123.2(3) . . ?
C206 C201 B200 121.5(3) . . ?
C203 C202 C201 122.1(3) . . ?
C204 C203 C202 121.5(3) . . ?
C204 C203 C207 119.7(3) . . ?
C202 C203 C207 118.8(3) . . ?
C203 C204 C205 117.4(3) . . ?
C206 C205 C204 120.9(3) . . ?
C206 C205 C208 119.9(3) . . ?
C204 C205 C208 119.2(3) . . ?
C205 C206 C201 122.9(3) . . ?
F204 C207 F104 121.1(7) . . ?
F204 C207 F206 107.3(6) . . ?
F104 C207 F206 80.4(7) . . ?
F204 C207 F105 78.6(7) . . ?
F104 C207 F105 106.9(4) . . ?
F206 C207 F105 31.8(8) . . ?
F204 C207 F205 105.2(6) . . ?
F104 C207 F205 26.4(6) . . ?
F206 C207 F205 105.7(6) . . ?
F105 C207 F205 127.5(6) . . ?
F204 C207 F106 25.7(7) . . ?
F104 C207 F106 106.1(4) . . ?
F206 C207 F106 128.5(7) . . ?
F105 C207 F106 103.2(4) . . ?
F205 C207 F106 84.2(7) . . ?
F204 C207 C203 115.2(5) . . ?
F104 C207 C203 115.0(4) . . ?
F206 C207 C203 111.5(5) . . ?
F105 C207 C203 113.6(3) . . ?
F205 C207 C203 111.4(5) . . ?
F106 C207 C203 111.1(4) . . ?
F103 C208 F101 105.7(3) . . ?
F103 C208 F102 107.4(3) . . ?
F101 C208 F102 105.1(3) . . ?
F103 C208 C205 112.4(3) . . ?
F101 C208 C205 113.4(3) . . ?
F102 C208 C205 112.4(3) . . ?
C214 C209 C210 115.2(3) . . ?
C214 C209 B200 123.3(3) . . ?
C210 C209 B200 121.5(3) . . ?
C211 C210 C209 122.9(3) . . ?
C212 C211 C210 120.5(3) . . ?
C212 C211 C215 118.7(3) . . ?
C210 C211 C215 120.8(3) . . ?
C211 C212 C213 117.9(3) . . ?
C212 C213 C214 121.3(3) . . ?
C212 C213 C216 119.3(3) . . ?
C214 C213 C216 119.3(3) . . ?
C209 C214 C213 122.1(3) . . ?
F107 C215 F207 122.4(6) . . ?
F107 C215 F208 66.7(5) . . ?
F207 C215 F208 109.0(5) . . ?
F107 C215 F108 108.0(5) . . ?
F207 C215 F108 29.8(5) . . ?
F208 C215 F108 130.8(5) . . ?
F107 C215 F109 108.2(5) . . ?
F207 C215 F109 71.3(5) . . ?
F208 C215 F109 45.7(4) . . ?
F108 C215 F109 100.5(5) . . ?
F107 C215 F209 35.3(5) . . ?
F207 C215 F209 105.4(5) . . ?
F208 C215 F209 101.2(5) . . ?
F108 C215 F209 80.5(5) . . ?
F109 C215 F209 136.2(5) . . ?
F107 C215 C211 117.0(5) . . ?
F207 C215 C211 116.4(5) . . ?
F208 C215 C211 113.3(4) . . ?
F108 C215 C211 111.9(4) . . ?
F109 C215 C211 109.8(4) . . ?
F209 C215 C211 110.1(4) . . ?
F111 C216 F112 106.6(3) . . ?
F111 C216 F110 106.4(3) . . ?
F112 C216 F110 105.8(3) . . ?
F111 C216 C213 112.6(3) . . ?
F112 C216 C213 112.1(3) . . ?
F110 C216 C213 112.7(3) . . ?
C222 C217 C218 115.6(3) . . ?
C222 C217 B200 122.1(3) . . ?
C218 C217 B200 122.0(3) . . ?
C219 C218 C217 122.1(3) . . ?
C220 C219 C218 121.1(3) . . ?
C220 C219 C223 118.9(3) . . ?
C218 C219 C223 120.0(3) . . ?
C219 C220 C221 117.9(3) . . ?
C220 C221 C222 121.0(3) . . ?
C220 C221 C224 119.4(3) . . ?
C222 C221 C224 119.7(3) . . ?
C221 C222 C217 122.4(3) . . ?
F213 C223 F113 131.3(6) . . ?
F213 C223 F115 57.4(5) . . ?
F113 C223 F115 108.9(5) . . ?
F213 C223 F215 106.8(5) . . ?
F113 C223 F215 42.3(4) . . ?
F115 C223 F215 130.3(5) . . ?
F213 C223 F114 48.7(5) . . ?
F113 C223 F114 104.5(5) . . ?
F115 C223 F114 103.4(5) . . ?
F215 C223 F114 64.6(5) . . ?
F213 C223 F214 104.6(5) . . ?
F113 C223 F214 63.1(5) . . ?
F115 C223 F214 51.0(4) . . ?
F215 C223 F214 101.5(5) . . ?
F114 C223 F214 134.6(5) . . ?
F213 C223 C219 115.4(4) . . ?
F113 C223 C219 112.5(4) . . ?
F115 C223 C219 114.4(4) . . ?
F215 C223 C219 114.6(4) . . ?
F114 C223 C219 112.4(3) . . ?
F214 C223 C219 112.5(4) . . ?
F118 C224 F218 127.2(6) . . ?
F118 C224 F116 109.9(4) . . ?
F218 C224 F116 43.8(5) . . ?
F118 C224 F216 47.8(5) . . ?
F218 C224 F216 107.6(6) . . ?
F116 C224 F216 130.0(5) . . ?
F118 C224 F117 104.2(4) . . ?
F218 C224 F117 60.0(6) . . ?
F116 C224 F117 102.7(4) . . ?
F216 C224 F117 58.6(6) . . ?
F118 C224 F217 55.9(5) . . ?
F218 C224 F217 102.3(6) . . ?
F116 C224 F217 62.3(6) . . ?
F216 C224 F217 101.3(6) . . ?
F117 C224 F217 140.3(5) . . ?
F118 C224 C221 115.5(3) . . ?
F218 C224 C221 117.3(5) . . ?
F116 C224 C221 113.9(4) . . ?
F216 C224 C221 116.1(4) . . ?
F117 C224 C221 109.4(3) . . ?
F217 C224 C221 110.3(4) . . ?
C230 C225 C226 116.0(3) . . ?
C230 C225 B200 123.1(3) . . ?
C226 C225 B200 120.6(3) . . ?
C227 C226 C225 122.0(3) . . ?
C228 C227 C226 120.7(4) . . ?
C228 C227 C231 119.3(4) . . ?
C226 C227 C231 120.0(4) . . ?
C229 C228 C227 118.6(4) . . ?
C228 C229 C230 120.6(4) . . ?
C228 C229 C232 119.9(3) . . ?
C230 C229 C232 119.5(3) . . ?
C229 C230 C225 122.0(3) . . ?
F121 C231 F120 108.2(5) . . ?
F121 C231 F119 105.4(4) . . ?
F120 C231 F119 104.6(5) . . ?
F121 C231 C227 112.3(5) . . ?
F120 C231 C227 114.4(4) . . ?
F119 C231 C227 111.4(4) . . ?
F222 C232 F122 128.8(6) . . ?
F222 C232 F123 58.8(6) . . ?
F122 C232 F123 106.9(4) . . ?
F222 C232 F124 44.7(6) . . ?
F122 C232 F124 109.3(5) . . ?
F123 C232 F124 102.3(4) . . ?
F222 C232 F224 105.8(6) . . ?
F122 C232 F224 57.5(7) . . ?
F123 C232 F224 53.4(7) . . ?
F124 C232 F224 134.6(7) . . ?
F222 C232 F223 104.0(6) . . ?
F122 C232 F223 48.1(6) . . ?
F123 C232 F223 134.6(6) . . ?
F124 C232 F223 65.6(6) . . ?
F224 C232 F223 102.6(6) . . ?
F222 C232 C229 116.4(5) . . ?
F122 C232 C229 114.4(4) . . ?
F123 C232 C229 112.4(4) . . ?
F124 C232 C229 110.8(4) . . ?
F224 C232 C229 114.0(5) . . ?
F223 C232 C229 112.7(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 P1 2.2266(9) . ?
Rh1 P2 2.2343(9) . ?
Rh1 C5 2.292(4) . ?
Rh1 C2 2.307(3) . ?
Rh1 C6 2.318(4) . ?
Rh1 C1 2.335(3) . ?
Rh1 C4 2.367(3) . ?
Rh1 C3 2.377(4) . ?
P1 C16 1.822(3) . ?
P1 C10 1.823(3) . ?
P1 C7 1.826(3) . ?
P2 C9 1.822(4) . ?
P2 C28 1.822(4) . ?
P2 C22 1.827(4) . ?
C1 C6 1.369(6) . ?
C1 C2 1.396(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.417(6) . ?
C7 C8 1.525(5) . ?
C8 C9 1.522(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.400(5) . ?
C11 C12 1.381(6) . ?
C12 C13 1.379(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.384(5) . ?
C16 C21 1.383(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.372(6) . ?
C19 C20 1.369(6) . ?
C20 C21 1.391(5) . ?
C22 C23 1.371(6) . ?
C22 C27 1.389(5) . ?
C23 C24 1.393(6) . ?
C24 C25 1.368(7) . ?
C25 C26 1.363(7) . ?
C26 C27 1.389(6) . ?
C28 C29 1.385(5) . ?
C28 C33 1.393(5) . ?
C29 C30 1.384(5) . ?
C30 C31 1.370(6) . ?
C31 C32 1.375(6) . ?
C32 C33 1.377(6) . ?
B200 C209 1.639(5) . ?
B200 C225 1.640(5) . ?
B200 C217 1.641(5) . ?
B200 C201 1.654(5) . ?
C201 C202 1.397(4) . ?
C201 C206 1.401(4) . ?
C202 C203 1.395(4) . ?
C203 C204 1.380(5) . ?
C203 C207 1.490(5) . ?
C204 C205 1.392(5) . ?
C205 C206 1.383(4) . ?
C205 C208 1.491(5) . ?
C207 F204 1.301(7) . ?
C207 F104 1.308(5) . ?
C207 F206 1.322(6) . ?
C207 F105 1.328(5) . ?
C207 F205 1.335(6) . ?
C207 F106 1.348(5) . ?
F101 C208 1.334(4) . ?
F102 C208 1.337(4) . ?
F103 C208 1.326(4) . ?
C209 C214 1.395(5) . ?
C209 C210 1.403(5) . ?
C210 C211 1.393(5) . ?
C211 C212 1.383(5) . ?
C211 C215 1.491(5) . ?
C212 C213 1.383(5) . ?
C213 C214 1.397(5) . ?
C213 C216 1.491(5) . ?
C215 F107 1.261(6) . ?
C215 F207 1.280(6) . ?
C215 F208 1.324(5) . ?
C215 F108 1.337(6) . ?
C215 F109 1.355(6) . ?
C215 F209 1.358(6) . ?
C216 F111 1.332(5) . ?
C216 F112 1.341(4) . ?
C216 F110 1.346(4) . ?
C217 C222 1.396(5) . ?
C217 C218 1.403(5) . ?
C218 C219 1.390(5) . ?
C219 C220 1.383(5) . ?
C219 C223 1.491(5) . ?
C220 C221 1.384(5) . ?
C221 C222 1.390(4) . ?
C221 C224 1.485(5) . ?
C223 F213 1.283(6) . ?
C223 F113 1.290(5) . ?
C223 F115 1.297(5) . ?
C223 F215 1.307(5) . ?
C223 F114 1.328(5) . ?
C223 F214 1.344(5) . ?
C224 F118 1.284(5) . ?
C224 F218 1.291(6) . ?
C224 F116 1.302(5) . ?
C224 F216 1.304(6) . ?
C224 F117 1.361(5) . ?
C224 F217 1.375(6) . ?
C225 C230 1.400(5) . ?
C225 C226 1.400(5) . ?
C226 C227 1.388(5) . ?
C227 C228 1.383(6) . ?
C227 C231 1.500(6) . ?
C228 C229 1.381(6) . ?
C229 C230 1.390(5) . ?
C229 C232 1.495(6) . ?
C231 F121 1.303(6) . ?
C231 F120 1.324(6) . ?
C231 F119 1.330(6) . ?
C232 F222 1.279(6) . ?
C232 F122 1.282(5) . ?
C232 F123 1.325(5) . ?
C232 F124 1.327(5) . ?
C232 F224 1.328(7) . ?
C232 F223 1.344(7) . ?
