#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010339.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_7010339
loop_
_publ_author_name
'Connelly, Neil G.'
'Emslie, David J. H.'
'Geiger, William E.'
'Hayward, Owen D.'
'Linehan, Emma B.'
'Orpen, A. Guy'
'Quayle, Michael J.'
'Rieger, Philip H.'
_publ_section_title
;
 Redox-induced \k2--\k3 isomerisation in
 hydrotris(pyrazolyl)boratorhodium complexes: synthesis, structure and
 ESR spectroscopy of stabilised rhodium(II) species
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              670
_journal_paper_doi               10.1039/b008131k
_journal_year                    2001
_chemical_formula_sum            'C57 H64 B Cl6 F6 N6 P3 Rh'
_chemical_formula_weight         1366.47
_chemical_name_systematic
; 
 ? 
;
_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                95.33(2)
_cell_angle_beta                 102.693(19)
_cell_angle_gamma                107.102(16)
_cell_formula_units_Z            2
_cell_length_a                   10.630(3)
_cell_length_b                   17.590(4)
_cell_length_c                   17.957(3)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    173(2)
_cell_volume                     3085.7(13)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1605
_diffrn_reflns_av_sigmaI/netI    0.3232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.949899
_exptl_absorpt_correction_T_min  0.453220
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10676
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.2341
_refine_ls_R_factor_gt           0.0919
_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)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                4212
_reflns_number_total             10676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008131k.txt
_cod_data_source_block           8+[PF6]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3085.7(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010339
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 0.56564(9) 0.79310(5) 0.73333(5) 0.0226(3) Uani 1 1 d . . .
P1 P 0.4620(3) 0.81556(17) 0.83159(17) 0.0268(8) Uani 1 1 d . . .
P2 P 0.4211(3) 0.66200(16) 0.67623(16) 0.0240(7) Uani 1 1 d . . .
N1 N 0.5587(9) 0.9422(5) 0.6594(5) 0.026(2) Uani 1 1 d . . .
N2 N 0.4683(8) 0.8688(5) 0.6656(5) 0.027(2) Uani 1 1 d . . .
N5 N 0.7318(9) 0.8793(5) 0.6325(5) 0.027(2) Uani 1 1 d . . .
N6 N 0.6873(8) 0.8009(5) 0.6496(5) 0.023(2) Uani 1 1 d . . .
N3 N 0.7754(9) 0.9564(5) 0.7629(5) 0.030(2) Uani 1 1 d . . .
N4 N 0.7398(9) 0.8887(5) 0.7951(5) 0.031(2) Uani 1 1 d . . .
C1 C 0.5569(12) 1.0655(6) 0.6014(7) 0.043(3) Uani 1 1 d . . .
H1A H 0.6248 1.0980 0.6466 0.064 Uiso 1 1 calc R . .
H1B H 0.4908 1.0919 0.5851 0.064 Uiso 1 1 calc R . .
H1C H 0.5994 1.0582 0.5605 0.064 Uiso 1 1 calc R . .
C2 C 0.4886(12) 0.9860(7) 0.6197(6) 0.030(3) Uani 1 1 d . . .
C3 C 0.3541(12) 0.9416(6) 0.6013(6) 0.030(3) Uani 1 1 d . . .
H3 H 0.2820 0.9569 0.5753 0.036 Uiso 1 1 calc R . .
C4 C 0.3440(11) 0.8693(6) 0.6285(6) 0.026(3) Uani 1 1 d . . .
C5 C 0.2184(10) 0.7985(6) 0.6172(6) 0.029(3) Uani 1 1 d . . .
H5A H 0.1942 0.7692 0.5655 0.044 Uiso 1 1 calc R . .
H5B H 0.1451 0.8170 0.6250 0.044 Uiso 1 1 calc R . .
H5C H 0.2353 0.7639 0.6538 0.044 Uiso 1 1 calc R . .
C6 C 0.8667(12) 0.9557(6) 0.5506(7) 0.047(4) Uani 1 1 d . . .
H6A H 0.8009 0.9825 0.5348 0.071 Uiso 1 1 calc R . .
H6B H 0.8986 0.9411 0.5070 0.071 Uiso 1 1 calc R . .
H6C H 0.9422 0.9913 0.5907 0.071 Uiso 1 1 calc R . .
C7 C 0.8022(10) 0.8817(6) 0.5802(6) 0.029(3) Uani 1 1 d . . .
C8 C 0.8138(11) 0.8056(7) 0.5616(7) 0.035(3) Uani 1 1 d . . .
H8 H 0.8608 0.7904 0.5280 0.042 Uiso 1 1 calc R . .
C9 C 0.7385(10) 0.7574(6) 0.6049(6) 0.023(3) Uani 1 1 d . . .
C10 C 0.7251(11) 0.6706(6) 0.6043(7) 0.035(3) Uani 1 1 d . . .
H10A H 0.8047 0.6662 0.6387 0.052 Uiso 1 1 calc R . .
H10B H 0.7160 0.6454 0.5527 0.052 Uiso 1 1 calc R . .
H10C H 0.6459 0.6442 0.6210 0.052 Uiso 1 1 calc R . .
C11 C 0.9454(12) 1.0935(6) 0.7944(7) 0.050(4) Uani 1 1 d . . .
H11A H 1.0066 1.1283 0.8407 0.076 Uiso 1 1 calc R . .
H11B H 0.8740 1.1152 0.7750 0.076 Uiso 1 1 calc R . .
H11C H 0.9945 1.0899 0.7560 0.076 Uiso 1 1 calc R . .
C12 C 0.8854(11) 1.0119(6) 0.8121(7) 0.032(3) Uani 1 1 d . . .
C13 C 0.9252(11) 0.9785(7) 0.8747(7) 0.037(3) Uani 1 1 d . . .
H13 H 1.0002 1.0024 0.9169 0.045 Uiso 1 1 calc R . .
C14 C 0.8324(11) 0.9022(7) 0.8634(7) 0.031(3) Uani 1 1 d . . .
C15 C 0.8348(11) 0.8392(7) 0.9126(6) 0.044(3) Uani 1 1 d . . .
H15A H 0.7482 0.8196 0.9243 0.067 Uiso 1 1 calc R . .
H15B H 0.9052 0.8617 0.9598 0.067 Uiso 1 1 calc R . .
H15C H 0.8525 0.7954 0.8854 0.067 Uiso 1 1 calc R . .
C16 C 0.2913(10) 0.8237(6) 0.8038(6) 0.023(3) Uani 1 1 d . . .
C17 C 0.1782(11) 0.7588(7) 0.7981(6) 0.033(3) Uani 1 1 d . . .
H17 H 0.1889 0.7100 0.8085 0.040 Uiso 1 1 calc R . .
C18 C 0.0496(11) 0.7643(7) 0.7774(7) 0.045(3) Uani 1 1 d . . .
H18 H -0.0248 0.7191 0.7744 0.054 Uiso 1 1 calc R . .
C19 C 0.0273(11) 0.8353(8) 0.7610(7) 0.045(4) Uani 1 1 d . . .
H19 H -0.0604 0.8380 0.7453 0.054 Uiso 1 1 calc R . .
C20 C 0.1408(12) 0.9018(7) 0.7689(6) 0.041(3) Uani 1 1 d . . .
H20 H 0.1286 0.9508 0.7604 0.050 Uiso 1 1 calc R . .
C21 C 0.2713(11) 0.8981(7) 0.7889(6) 0.032(3) Uani 1 1 d . . .
H21 H 0.3456 0.9436 0.7927 0.038 Uiso 1 1 calc R . .
C22 C 0.4452(11) 0.7452(6) 0.8979(6) 0.032(3) Uani 1 1 d . . .
C23 C 0.5123(10) 0.6880(7) 0.9002(6) 0.032(3) Uani 1 1 d . . .
H23 H 0.5668 0.6864 0.8665 0.039 Uiso 1 1 calc R . .
C24 C 0.5004(12) 0.6341(7) 0.9506(7) 0.046(3) Uani 1 1 d . . .
H24 H 0.5451 0.5959 0.9498 0.055 Uiso 1 1 calc R . .
C25 C 0.4243(13) 0.6358(8) 1.0016(8) 0.059(4) Uani 1 1 d . . .
H25 H 0.4182 0.5994 1.0360 0.071 Uiso 1 1 calc R . .
C26 C 0.3564(14) 0.6906(10) 1.0028(8) 0.069(5) Uani 1 1 d . . .
H26 H 0.3035 0.6911 1.0377 0.082 Uiso 1 1 calc R . .
C27 C 0.3663(12) 0.7462(8) 0.9515(7) 0.048(4) Uani 1 1 d . . .
H27 H 0.3208 0.7838 0.9528 0.057 Uiso 1 1 calc R . .
C28 C 0.5594(11) 0.9124(7) 0.8946(7) 0.032(3) Uani 1 1 d . . .
C29 C 0.6074(11) 0.9171(7) 0.9727(7) 0.039(3) Uani 1 1 d . . .
H29 H 0.5881 0.8702 0.9941 0.047 Uiso 1 1 calc R . .
C30 C 0.6846(13) 0.9904(9) 1.0209(9) 0.064(4) Uani 1 1 d . . .
H30 H 0.7135 0.9926 1.0741 0.076 Uiso 1 1 calc R . .
C31 C 0.7172(12) 1.0587(9) 0.9892(9) 0.062(5) Uani 1 1 d . . .
H31 H 0.7725 1.1072 1.0209 0.075 Uiso 1 1 calc R . .
C32 C 0.6700(11) 1.0576(7) 0.9112(8) 0.047(4) Uani 1 1 d . . .
H32 H 0.6888 1.1049 0.8904 0.056 Uiso 1 1 calc R . .
C33 C 0.5927(10) 0.9830(7) 0.8636(7) 0.036(3) Uani 1 1 d . . .
H33 H 0.5632 0.9808 0.8105 0.043 Uiso 1 1 calc R . .
C34 C 0.4022(10) 0.6422(6) 0.5735(6) 0.024(3) Uani 1 1 d . . .
C35 C 0.4123(10) 0.7045(6) 0.5297(6) 0.032(3) Uani 1 1 d . . .
H35 H 0.4309 0.7567 0.5552 0.039 Uiso 1 1 calc R . .
C36 C 0.3963(11) 0.6928(6) 0.4524(6) 0.035(3) Uani 1 1 d . . .
H36 H 0.3999 0.7356 0.4253 0.042 Uiso 1 1 calc R . .
C37 C 0.3742(12) 0.6158(7) 0.4137(7) 0.042(3) Uani 1 1 d . . .
H37 H 0.3657 0.6070 0.3606 0.050 Uiso 1 1 calc R . .
C38 C 0.3651(11) 0.5524(6) 0.4546(6) 0.032(3) Uani 1 1 d . . .
H38 H 0.3497 0.5009 0.4288 0.039 Uiso 1 1 calc R . .
C39 C 0.3784(10) 0.5647(6) 0.5318(6) 0.030(3) Uani 1 1 d . . .
H39 H 0.3717 0.5212 0.5582 0.036 Uiso 1 1 calc R . .
C40 C 0.2474(10) 0.6114(6) 0.6819(6) 0.026(3) Uani 1 1 d . . .
C41 C 0.2223(11) 0.5827(6) 0.7488(7) 0.032(3) Uani 1 1 d . . .
H41 H 0.2948 0.5908 0.7918 0.039 Uiso 1 1 calc R . .
C42 C 0.0903(12) 0.5421(7) 0.7521(7) 0.042(3) Uani 1 1 d . . .
H42 H 0.0757 0.5221 0.7967 0.051 Uiso 1 1 calc R . .
C43 C -0.0190(12) 0.5314(7) 0.6896(7) 0.042(3) Uani 1 1 d . . .
H43 H -0.1075 0.5048 0.6917 0.051 Uiso 1 1 calc R . .
C44 C 0.0059(11) 0.5608(7) 0.6241(7) 0.038(3) Uani 1 1 d . . .
H44 H -0.0669 0.5538 0.5815 0.046 Uiso 1 1 calc R . .
C45 C 0.1369(11) 0.6007(6) 0.6202(7) 0.032(3) Uani 1 1 d . . .
H45 H 0.1506 0.6205 0.5754 0.038 Uiso 1 1 calc R . .
C46 C 0.5075(10) 0.5936(6) 0.7185(5) 0.021(3) Uani 1 1 d . . .
C47 C 0.4423(11) 0.5133(6) 0.7123(6) 0.032(3) Uani 1 1 d . . .
H47 H 0.3519 0.4907 0.6837 0.039 Uiso 1 1 calc R . .
C48 C 0.5103(13) 0.4651(7) 0.7485(7) 0.043(3) Uani 1 1 d . . .
H48 H 0.4654 0.4102 0.7439 0.052 Uiso 1 1 calc R . .
C49 C 0.6442(13) 0.4982(8) 0.7914(7) 0.046(3) Uani 1 1 d . . .
H49 H 0.6894 0.4662 0.8168 0.055 Uiso 1 1 calc R . .
C50 C 0.7094(13) 0.5788(7) 0.7958(7) 0.043(3) Uani 1 1 d . . .
H50 H 0.8004 0.6017 0.8232 0.052 Uiso 1 1 calc R . .
C51 C 0.6395(11) 0.6264(6) 0.7595(6) 0.028(3) Uani 1 1 d . . .
H51 H 0.6839 0.6813 0.7633 0.033 Uiso 1 1 calc R . .
C61 C 0.9639(16) 0.7443(8) 0.3434(7) 0.075(5) Uani 1 1 d . . .
H61A H 0.8699 0.7435 0.3311 0.090 Uiso 1 1 calc R . .
H61B H 0.9973 0.7541 0.2979 0.090 Uiso 1 1 calc R . .
C62 C 0.9681(14) 0.6647(7) 0.3607(7) 0.058(4) Uani 1 1 d . . .
H62A H 1.0624 0.6660 0.3736 0.069 Uiso 1 1 calc R . .
H62B H 0.9200 0.6247 0.3144 0.069 Uiso 1 1 calc R . .
C63 C 0.8527(19) 0.5908(16) 0.0423(12) 0.28(2) Uani 1 1 d D C .
H63A H 0.9341 0.5793 0.0672 0.330 Uiso 1 1 calc R . .
H63B H 0.8071 0.5510 -0.0044 0.330 Uiso 1 1 calc R . .
C64 C 0.8900(19) 0.6641(17) 0.0222(13) 0.249(19) Uani 1 1 d D . .
H64A H 0.9265 0.7030 0.0699 0.299 Uiso 1 1 calc R A 1
H64B H 0.8072 0.6728 -0.0050 0.299 Uiso 1 1 calc R A 1
C65 C 0.6104(14) 0.8527(11) 0.2659(9) 0.122(7) Uani 1 1 d D D .
H65A H 0.5579 0.8092 0.2873 0.147 Uiso 1 1 calc R . .
H65B H 0.5677 0.8945 0.2660 0.147 Uiso 1 1 calc R . .
C66 C 0.599(2) 0.8234(12) 0.1899(11) 0.151(9) Uiso 1 1 d D . .
H66A H 0.6214 0.8700 0.1644 0.181 Uiso 1 1 calc R B 1
H66B H 0.5033 0.7940 0.1668 0.181 Uiso 1 1 calc R B 1
B1 B 0.7101(13) 0.9506(7) 0.6775(7) 0.029(3) Uani 1 1 d . . .
H1 H 0.7579 1.0000 0.6606 0.035 Uiso 1 1 calc R . .
P3 P 0.2209(4) 0.6992(2) 0.2107(2) 0.0426(9) Uani 1 1 d . . .
F1 F 0.1657(8) 0.6269(4) 0.2520(4) 0.074(2) Uani 1 1 d . . .
F2 F 0.3656(7) 0.6888(4) 0.2317(6) 0.101(3) Uani 1 1 d . . .
F3 F 0.2777(10) 0.7713(5) 0.1707(6) 0.125(4) Uani 1 1 d . . .
F4 F 0.0761(7) 0.7102(5) 0.1901(5) 0.081(3) Uani 1 1 d . . .
F5 F 0.1840(9) 0.6371(5) 0.1346(4) 0.091(3) Uani 1 1 d . . .
F6 F 0.2566(9) 0.7588(5) 0.2891(5) 0.097(3) Uani 1 1 d . . .
Cl1 Cl 1.0609(4) 0.82437(19) 0.4200(2) 0.0663(11) Uani 1 1 d . . .
Cl2 Cl 0.8978(4) 0.6343(2) 0.4359(2) 0.0736(12) Uani 1 1 d . . .
Cl3 Cl 0.7382(5) 0.5790(3) 0.1082(3) 0.135(2) Uani 1 1 d D . .
Cl4 Cl 1.0028(13) 0.6891(7) -0.0322(9) 0.074(6) Uani 0.41(2) 1 d PD C 1
Cl4' Cl 0.9920(17) 0.639(3) -0.0399(9) 0.50(3) Uani 0.59(2) 1 d PD C 2
Cl5 Cl 0.7692(5) 0.8913(3) 0.3268(3) 0.1120(18) Uani 1 1 d D . .
Cl6 Cl 0.6880(7) 0.7630(6) 0.1635(6) 0.102(5) Uani 0.555(13) 1 d PD D 1
Cl6' Cl 0.7038(13) 0.8502(12) 0.1381(7) 0.173(10) Uani 0.445(13) 1 d PD D 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'
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
N4 Rh1 N6 80.4(3) . . ?
N4 Rh1 N2 95.5(3) . . ?
N6 Rh1 N2 85.1(3) . . ?
N4 Rh1 P1 88.3(3) . . ?
N6 Rh1 P1 167.2(2) . . ?
N2 Rh1 P1 90.0(2) . . ?
N4 Rh1 P2 160.8(3) . . ?
N6 Rh1 P2 93.9(2) . . ?
N2 Rh1 P2 102.4(2) . . ?
P1 Rh1 P2 98.72(11) . . ?
N4 Rh1 B1 52.1(3) . . ?
N6 Rh1 B1 54.4(3) . . ?
N2 Rh1 B1 52.7(3) . . ?
P1 Rh1 B1 113.5(2) . . ?
P2 Rh1 B1 137.1(2) . . ?
C22 P1 C16 102.7(5) . . ?
C22 P1 C28 103.4(5) . . ?
C16 P1 C28 102.2(5) . . ?
C22 P1 Rh1 117.6(4) . . ?
C16 P1 Rh1 118.1(3) . . ?
C28 P1 Rh1 110.7(4) . . ?
C34 P2 C40 101.3(5) . . ?
C34 P2 C46 106.1(5) . . ?
C40 P2 C46 100.3(5) . . ?
C34 P2 Rh1 112.4(3) . . ?
C40 P2 Rh1 128.7(3) . . ?
C46 P2 Rh1 105.8(3) . . ?
C2 N1 N2 109.8(8) . . ?
C2 N1 B1 130.6(10) . . ?
N2 N1 B1 117.4(8) . . ?
C4 N2 N1 105.4(8) . . ?
C4 N2 Rh1 140.3(8) . . ?
N1 N2 Rh1 114.2(6) . . ?
C7 N5 N6 110.8(8) . . ?
C7 N5 B1 127.4(10) . . ?
N6 N5 B1 121.5(9) . . ?
C9 N6 N5 104.0(8) . . ?
C9 N6 Rh1 143.7(7) . . ?
N5 N6 Rh1 112.2(6) . . ?
C12 N3 N4 109.3(10) . . ?
C12 N3 B1 131.5(10) . . ?
N4 N3 B1 117.7(9) . . ?
C14 N4 N3 106.6(9) . . ?
C14 N4 Rh1 135.5(8) . . ?
N3 N4 Rh1 117.9(7) . . ?
C3 C2 N1 107.2(10) . . ?
C3 C2 C1 130.2(11) . . ?
N1 C2 C1 122.6(10) . . ?
C2 C3 C4 107.5(11) . . ?
N2 C4 C3 110.1(10) . . ?
N2 C4 C5 122.3(9) . . ?
C3 C4 C5 127.5(10) . . ?
N5 C7 C8 109.3(10) . . ?
N5 C7 C6 124.7(10) . . ?
C8 C7 C6 125.9(11) . . ?
C7 C8 C9 104.2(10) . . ?
N6 C9 C8 111.5(9) . . ?
N6 C9 C10 125.4(10) . . ?
C8 C9 C10 123.0(9) . . ?
N3 C12 C13 108.1(10) . . ?
N3 C12 C11 122.0(11) . . ?
C13 C12 C11 129.9(10) . . ?
C12 C13 C14 106.4(10) . . ?
N4 C14 C13 109.4(11) . . ?
N4 C14 C15 122.6(11) . . ?
C13 C14 C15 127.8(11) . . ?
C17 C16 C21 117.8(10) . . ?
C17 C16 P1 121.0(8) . . ?
C21 C16 P1 121.2(8) . . ?
C18 C17 C16 121.4(11) . . ?
C17 C18 C19 121.9(12) . . ?
C20 C19 C18 117.2(11) . . ?
C21 C20 C19 122.3(11) . . ?
C20 C21 C16 119.4(11) . . ?
C23 C22 C27 116.6(11) . . ?
C23 C22 P1 121.5(9) . . ?
C27 C22 P1 121.9(9) . . ?
C24 C23 C22 122.1(12) . . ?
C25 C24 C23 120.5(13) . . ?
C24 C25 C26 120.6(14) . . ?
C25 C26 C27 120.0(14) . . ?
C26 C27 C22 120.3(12) . . ?
C29 C28 C33 118.1(11) . . ?
C29 C28 P1 121.3(10) . . ?
C33 C28 P1 120.5(9) . . ?
C28 C29 C30 121.8(13) . . ?
C31 C30 C29 119.2(14) . . ?
C30 C31 C32 121.4(13) . . ?
C31 C32 C33 118.3(13) . . ?
C28 C33 C32 121.1(12) . . ?
C35 C34 C39 115.6(10) . . ?
C35 C34 P2 120.9(8) . . ?
C39 C34 P2 123.5(8) . . ?
C36 C35 C34 123.3(10) . . ?
C35 C36 C37 119.2(11) . . ?
C38 C37 C36 119.5(11) . . ?
C39 C38 C37 120.6(10) . . ?
C38 C39 C34 121.6(10) . . ?
C45 C40 C41 117.8(10) . . ?
C45 C40 P2 121.0(8) . . ?
C41 C40 P2 121.1(9) . . ?
C42 C41 C40 121.0(11) . . ?
C43 C42 C41 120.4(11) . . ?
C44 C43 C42 118.5(11) . . ?
C43 C44 C45 121.4(11) . . ?
C40 C45 C44 120.8(11) . . ?
C51 C46 C47 120.0(10) . . ?
C51 C46 P2 117.6(8) . . ?
C47 C46 P2 122.4(8) . . ?
C46 C47 C48 120.0(10) . . ?
C49 C48 C47 120.4(11) . . ?
C50 C49 C48 118.8(12) . . ?
C49 C50 C51 120.1(11) . . ?
C46 C51 C50 120.6(11) . . ?
C62 C61 Cl1 113.5(10) . . ?
C61 C62 Cl2 114.6(9) . . ?
C64 C63 Cl3 114.6(18) . . ?
C63 C64 Cl4 121.9(18) . . ?
C63 C64 Cl4' 94.9(17) . . ?
Cl4 C64 Cl4' 27.5(16) . . ?
C66 C65 Cl5 117.8(14) . . ?
C65 C66 Cl6' 129.5(19) . . ?
C65 C66 Cl6 123.3(16) . . ?
Cl6' C66 Cl6 58.1(8) . . ?
N3 B1 N1 113.7(9) . . ?
N3 B1 N5 108.2(9) . . ?
N1 B1 N5 110.7(9) . . ?
N3 B1 Rh1 70.9(6) . . ?
N1 B1 Rh1 73.5(6) . . ?
N5 B1 Rh1 71.5(6) . . ?
F3 P3 F1 179.1(6) . . ?
F3 P3 F5 92.3(6) . . ?
F1 P3 F5 88.3(5) . . ?
F3 P3 F2 89.5(5) . . ?
F1 P3 F2 89.8(5) . . ?
F5 P3 F2 88.6(5) . . ?
F3 P3 F4 90.4(5) . . ?
F1 P3 F4 90.3(5) . . ?
F5 P3 F4 91.9(5) . . ?
F2 P3 F4 179.5(5) . . ?
F3 P3 F6 90.1(5) . . ?
F1 P3 F6 89.4(5) . . ?
F5 P3 F6 177.7(5) . . ?
F2 P3 F6 91.2(5) . . ?
F4 P3 F6 88.4(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 N4 2.099(9) . ?
Rh1 N6 2.177(8) . ?
Rh1 N2 2.210(9) . ?
Rh1 P1 2.337(3) . ?
Rh1 P2 2.348(3) . ?
Rh1 B1 3.119(14) . ?
P1 C22 1.794(12) . ?
P1 C16 1.825(10) . ?
P1 C28 1.829(11) . ?
P2 C34 1.801(10) . ?
P2 C40 1.829(11) . ?
P2 C46 1.839(11) . ?
N1 C2 1.365(12) . ?
N1 N2 1.396(10) . ?
N1 B1 1.529(14) . ?
N2 C4 1.346(12) . ?
N5 C7 1.319(12) . ?
N5 N6 1.407(10) . ?
N5 B1 1.530(14) . ?
N6 C9 1.360(12) . ?
N3 C12 1.347(12) . ?
N3 N4 1.362(11) . ?
N3 B1 1.519(14) . ?
N4 C14 1.344(13) . ?
C1 C2 1.479(13) . ?
C2 C3 1.361(14) . ?
C3 C4 1.387(13) . ?
C4 C5 1.493(13) . ?
C6 C7 1.488(14) . ?
C7 C8 1.397(14) . ?
C8 C9 1.400(14) . ?
C9 C10 1.491(12) . ?
C11 C12 1.486(14) . ?
C12 C13 1.360(14) . ?
C13 C14 1.378(14) . ?
C14 C15 1.483(14) . ?
C16 C17 1.370(13) . ?
C16 C21 1.425(13) . ?
C17 C18 1.370(14) . ?
C18 C19 1.383(15) . ?
C19 C20 1.381(14) . ?
C20 C21 1.377(14) . ?
C22 C23 1.393(14) . ?
C22 C27 1.411(14) . ?
C23 C24 1.369(14) . ?
C24 C25 1.352(16) . ?
C25 C26 1.365(18) . ?
C26 C27 1.401(16) . ?
C28 C29 1.368(14) . ?
C28 C33 1.391(14) . ?
C29 C30 1.393(15) . ?
C30 C31 1.364(18) . ?
C31 C32 1.377(18) . ?
C32 C33 1.405(14) . ?
C34 C35 1.400(13) . ?
C34 C39 1.416(13) . ?
C35 C36 1.350(14) . ?
C36 C37 1.393(14) . ?
C37 C38 1.382(14) . ?
C38 C39 1.353(13) . ?
C40 C45 1.380(13) . ?
C40 C41 1.393(14) . ?
C41 C42 1.392(14) . ?
C42 C43 1.380(15) . ?
C43 C44 1.375(15) . ?
C44 C45 1.383(14) . ?
C46 C51 1.354(13) . ?
C46 C47 1.360(13) . ?
C47 C48 1.386(14) . ?
C48 C49 1.380(15) . ?
C49 C50 1.369(15) . ?
C50 C51 1.391(14) . ?
C61 C62 1.474(15) . ?
C61 Cl1 1.761(14) . ?
C62 Cl2 1.735(12) . ?
C63 C64 1.341(18) . ?
C63 Cl3 1.858(17) . ?
C64 Cl4 1.694(18) . ?
C64 Cl4' 1.826(19) . ?
C65 C66 1.380(15) . ?
C65 Cl5 1.698(13) . ?
C66 Cl6' 1.599(15) . ?
C66 Cl6 1.715(15) . ?
P3 F3 1.549(8) . ?
P3 F1 1.563(7) . ?
P3 F5 1.564(8) . ?
P3 F2 1.570(8) . ?
P3 F4 1.576(8) . ?
P3 F6 1.576(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 B1 N1 N2 -11.8(7) . . . . ?
N3 B1 N1 N2 -71.6(11) . . . . ?
N5 B1 N1 N2 50.5(12) . . . . ?
B1 N1 N2 C4 -164.6(9) . . . . ?
H1 B1 N1 N2 168.6 . . . . ?
