#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010338.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_7010338
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 H60 B2 Cl6 F4 N6 P2 Rh'
_chemical_formula_weight         1304.28
_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                93.214(12)
_cell_angle_beta                 103.270(11)
_cell_angle_gamma                107.329(12)
_cell_formula_units_Z            2
_cell_length_a                   10.6624(15)
_cell_length_b                   17.463(2)
_cell_length_c                   17.664(4)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    173(2)
_cell_volume                     3028.3(9)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1448
_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            25610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.894390
_exptl_absorpt_correction_T_min  0.796182
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                6213
_reflns_number_total             10566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008131k.txt
_cod_data_source_block           8+[BF4]
_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        3028.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010338
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 0.56628(5) 0.78738(3) 0.73796(3) 0.02126(15) Uani 1 1 d . . .
P1 P 0.41830(16) 0.65745(10) 0.67918(10) 0.0253(4) Uani 1 1 d . . .
P2 P 0.46301(16) 0.80839(10) 0.83801(10) 0.0249(4) Uani 1 1 d . . .
N1 N 0.5640(5) 0.9403(3) 0.6616(3) 0.0261(12) Uani 1 1 d . . .
N2 N 0.4715(5) 0.8680(3) 0.6679(3) 0.0245(12) Uani 1 1 d . . .
N3 N 0.7345(5) 0.8756(3) 0.6357(3) 0.0254(12) Uani 1 1 d . . .
N4 N 0.6887(5) 0.7965(3) 0.6530(3) 0.0243(12) Uani 1 1 d . . .
N5 N 0.7792(5) 0.9512(3) 0.7671(3) 0.0269(12) Uani 1 1 d . . .
N6 N 0.7424(5) 0.8810(3) 0.8007(3) 0.0249(12) Uani 1 1 d . . .
C1 C 0.7232(7) 0.6646(4) 0.6082(4) 0.0338(17) Uani 1 1 d . . .
H1A H 0.6460 0.6380 0.6290 0.051 Uiso 1 1 calc R . .
H1B H 0.8065 0.6586 0.6410 0.051 Uiso 1 1 calc R . .
H1C H 0.7074 0.6394 0.5543 0.051 Uiso 1 1 calc R . .
C2 C 0.7382(6) 0.7520(4) 0.6083(4) 0.0260(15) Uani 1 1 d . . .
C3 C 0.8128(6) 0.8016(4) 0.5641(4) 0.0311(16) Uani 1 1 d . . .
H3A H 0.8586 0.7858 0.5289 0.037 Uiso 1 1 calc R . .
C4 C 0.8071(6) 0.8775(4) 0.5816(4) 0.0291(15) Uani 1 1 d . . .
C5 C 0.8752(8) 0.9542(4) 0.5517(4) 0.047(2) Uani 1 1 d . . .
H5A H 0.8068 0.9789 0.5279 0.071 Uiso 1 1 calc R . .
H5B H 0.9200 0.9415 0.5124 0.071 Uiso 1 1 calc R . .
H5C H 0.9430 0.9922 0.5955 0.071 Uiso 1 1 calc R . .
C6 C 0.5670(8) 1.0683(4) 0.6031(5) 0.052(2) Uani 1 1 d . . .
H6A H 0.5005 1.0957 0.5833 0.078 Uiso 1 1 calc R . .
H6B H 0.6142 1.0615 0.5629 0.078 Uiso 1 1 calc R . .
H6C H 0.6333 1.1009 0.6505 0.078 Uiso 1 1 calc R . .
C7 C 0.4949(7) 0.9865(4) 0.6224(4) 0.0299(16) Uani 1 1 d . . .
C8 C 0.3600(7) 0.9447(4) 0.6041(4) 0.0330(16) Uani 1 1 d . . .
H8A H 0.2879 0.9628 0.5779 0.040 Uiso 1 1 calc R . .
C9 C 0.3478(6) 0.8708(4) 0.6311(4) 0.0261(15) Uani 1 1 d . . .
C10 C 0.2206(6) 0.8005(4) 0.6190(4) 0.0300(16) Uani 1 1 d . . .
H10A H 0.2362 0.7626 0.6562 0.045 Uiso 1 1 calc R . .
H10B H 0.1951 0.7729 0.5653 0.045 Uiso 1 1 calc R . .
H10C H 0.1471 0.8199 0.6277 0.045 Uiso 1 1 calc R . .
C11 C 0.8333(7) 0.8267(4) 0.9213(4) 0.0359(17) Uani 1 1 d . . .
H11A H 0.8212 0.7760 0.8895 0.054 Uiso 1 1 calc R . .
H11B H 0.7582 0.8194 0.9463 0.054 Uiso 1 1 calc R . .
H11C H 0.9196 0.8420 0.9618 0.054 Uiso 1 1 calc R . .
C12 C 0.8345(6) 0.8921(4) 0.8699(4) 0.0320(16) Uani 1 1 d . . .
C13 C 0.9276(6) 0.9687(4) 0.8819(4) 0.0331(17) Uani 1 1 d . . .
H13A H 1.0025 0.9923 0.9263 0.040 Uiso 1 1 calc R . .
C14 C 0.8900(7) 1.0042(4) 0.8165(4) 0.0348(17) Uani 1 1 d . . .
C15 C 0.9527(8) 1.0878(4) 0.7971(4) 0.052(2) Uani 1 1 d . . .
H15A H 0.8817 1.1128 0.7804 0.078 Uiso 1 1 calc R . .
H15B H 0.9966 1.0839 0.7546 0.078 Uiso 1 1 calc R . .
H15C H 1.0206 1.1210 0.8437 0.078 Uiso 1 1 calc R . .
C16 C 0.3993(6) 0.6427(3) 0.5735(4) 0.0243(14) Uani 1 1 d . . .
C17 C 0.4084(6) 0.7087(4) 0.5312(4) 0.0287(15) Uani 1 1 d . . .
H17A H 0.4264 0.7611 0.5581 0.034 Uiso 1 1 calc R . .
C18 C 0.3915(7) 0.6989(4) 0.4512(4) 0.0381(17) Uani 1 1 d . . .
H18A H 0.3964 0.7444 0.4234 0.046 Uiso 1 1 calc R . .
C19 C 0.3675(7) 0.6238(4) 0.4109(4) 0.0394(18) Uani 1 1 d . . .
H19A H 0.3553 0.6175 0.3556 0.047 Uiso 1 1 calc R . .
C20 C 0.3611(7) 0.5577(4) 0.4511(4) 0.0374(18) Uani 1 1 d . . .
H20A H 0.3479 0.5064 0.4237 0.045 Uiso 1 1 calc R . .
C21 C 0.3738(6) 0.5657(4) 0.5308(4) 0.0335(17) Uani 1 1 d . . .
H21A H 0.3654 0.5194 0.5575 0.040 Uiso 1 1 calc R . .
C22 C 0.5010(6) 0.5855(4) 0.7213(4) 0.0262(15) Uani 1 1 d . . .
C23 C 0.4322(8) 0.5023(4) 0.7127(4) 0.0409(18) Uani 1 1 d . . .
H23A H 0.3396 0.4817 0.6837 0.049 Uiso 1 1 calc R . .
C24 C 0.4969(9) 0.4495(5) 0.7458(5) 0.054(2) Uani 1 1 d . . .
H24A H 0.4497 0.3931 0.7390 0.065 Uiso 1 1 calc R . .
C25 C 0.6318(10) 0.4802(5) 0.7891(5) 0.054(2) Uani 1 1 d . . .
H25A H 0.6762 0.4445 0.8127 0.065 Uiso 1 1 calc R . .
C26 C 0.7017(8) 0.5616(5) 0.7984(4) 0.053(2) Uani 1 1 d . . .
H26A H 0.7941 0.5819 0.8277 0.063 Uiso 1 1 calc R . .
C27 C 0.6362(7) 0.6134(4) 0.7647(4) 0.0357(17) Uani 1 1 d . . .
H27A H 0.6847 0.6697 0.7713 0.043 Uiso 1 1 calc R . .
C28 C 0.2442(6) 0.6083(4) 0.6853(4) 0.0296(16) Uani 1 1 d . . .
C29 C 0.1331(6) 0.5973(4) 0.6214(4) 0.0343(17) Uani 1 1 d . . .
H29A H 0.1472 0.6172 0.5740 0.041 Uiso 1 1 calc R . .
C30 C 0.0009(7) 0.5572(4) 0.6265(4) 0.0389(18) Uani 1 1 d . . .
H30A H -0.0743 0.5501 0.5826 0.047 Uiso 1 1 calc R . .
C31 C -0.0205(7) 0.5278(4) 0.6950(5) 0.0403(19) Uani 1 1 d . . .
H31A H -0.1104 0.5013 0.6985 0.048 Uiso 1 1 calc R . .
C32 C 0.0872(7) 0.5368(4) 0.7576(4) 0.0392(18) Uani 1 1 d . . .
H32A H 0.0721 0.5159 0.8044 0.047 Uiso 1 1 calc R . .
C33 C 0.2195(7) 0.5765(4) 0.7535(4) 0.0319(16) Uani 1 1 d . . .
H33A H 0.2938 0.5820 0.7974 0.038 Uiso 1 1 calc R . .
C34 C 0.2908(6) 0.8176(4) 0.8099(4) 0.0266(15) Uani 1 1 d . . .
C35 C 0.1768(6) 0.7523(4) 0.8057(4) 0.0332(16) Uani 1 1 d . . .
H35A H 0.1878 0.7021 0.8183 0.040 Uiso 1 1 calc R . .
C36 C 0.0470(7) 0.7580(5) 0.7837(4) 0.0404(18) Uani 1 1 d . . .
H36A H -0.0299 0.7119 0.7802 0.048 Uiso 1 1 calc R . .
C37 C 0.0304(7) 0.8312(5) 0.7668(4) 0.0425(19) Uani 1 1 d . . .
H37A H -0.0584 0.8357 0.7518 0.051 Uiso 1 1 calc R . .
C38 C 0.1416(7) 0.8973(4) 0.7716(4) 0.0392(18) Uani 1 1 d . . .
H38A H 0.1297 0.9476 0.7603 0.047 Uiso 1 1 calc R . .
C39 C 0.2720(6) 0.8914(4) 0.7930(4) 0.0299(16) Uani 1 1 d . . .
H39A H 0.3486 0.9376 0.7963 0.036 Uiso 1 1 calc R . .
C40 C 0.4464(6) 0.7343(4) 0.9078(4) 0.0309(16) Uani 1 1 d . . .
C41 C 0.3701(7) 0.7353(4) 0.9629(4) 0.0405(18) Uani 1 1 d . . .
H41A H 0.3264 0.7752 0.9650 0.049 Uiso 1 1 calc R . .
C42 C 0.3593(8) 0.6775(5) 1.0142(4) 0.051(2) Uani 1 1 d . . .
H42A H 0.3055 0.6770 1.0503 0.061 Uiso 1 1 calc R . .
C43 C 0.4257(8) 0.6210(5) 1.0131(5) 0.057(2) Uani 1 1 d . . .
H43A H 0.4197 0.5825 1.0491 0.068 Uiso 1 1 calc R . .
C44 C 0.5004(7) 0.6211(4) 0.9599(4) 0.0449(19) Uani 1 1 d . . .
H44A H 0.5450 0.5815 0.9585 0.054 Uiso 1 1 calc R . .
C45 C 0.5127(7) 0.6775(4) 0.9077(4) 0.0334(16) Uani 1 1 d . . .
H45A H 0.5667 0.6770 0.8719 0.040 Uiso 1 1 calc R . .
C46 C 0.5608(6) 0.9051(4) 0.8998(4) 0.0302(16) Uani 1 1 d . . .
C47 C 0.6089(7) 0.9102(5) 0.9812(4) 0.0411(18) Uani 1 1 d . . .
H47A H 0.5899 0.8622 1.0053 0.049 Uiso 1 1 calc R . .
C48 C 0.6835(7) 0.9835(5) 1.0274(5) 0.055(2) Uani 1 1 d . . .
H48A H 0.7137 0.9857 1.0826 0.066 Uiso 1 1 calc R . .
C49 C 0.7139(8) 1.0531(5) 0.9932(6) 0.057(2) Uani 1 1 d . . .
H49A H 0.7664 1.1032 1.0250 0.068 Uiso 1 1 calc R . .
C50 C 0.6685(7) 1.0511(4) 0.9124(5) 0.047(2) Uani 1 1 d . . .
H50A H 0.6888 1.0996 0.8893 0.056 Uiso 1 1 calc R . .
C51 C 0.5927(6) 0.9768(4) 0.8654(4) 0.0337(17) Uani 1 1 d . . .
H51A H 0.5628 0.9750 0.8102 0.040 Uiso 1 1 calc R . .
C101 C 0.1320(14) 0.3406(10) 0.9359(10) 0.151(6) Uani 1 1 d . B .
C102 C 0.1011(15) 0.4086(11) 0.9652(9) 0.154(6) Uani 1 1 d . . .
C103 C 0.4215(14) 1.1737(11) 0.8126(8) 0.157(7) Uani 1 1 d . . .
C104 C 0.4055(11) 1.1473(8) 0.7354(7) 0.111(4) Uani 1 1 d . C .
C105 C 0.0188(9) 0.3319(5) 0.6410(5) 0.060(2) Uani 1 1 d . . .
H10F H 0.0618 0.3730 0.6881 0.072 Uiso 1 1 calc R . .
H10G H -0.0783 0.3281 0.6240 0.072 Uiso 1 1 calc R . .
C106 C 0.0277(10) 0.2530(5) 0.6626(5) 0.071(3) Uani 1 1 d . . .
H10D H -0.0100 0.2411 0.7085 0.085 Uiso 1 1 calc R . .
H10E H 0.1245 0.2557 0.6779 0.085 Uiso 1 1 calc R . .
B1 B 0.7144(7) 0.9487(4) 0.6801(5) 0.0296(18) Uani 1 1 d . . .
H1 H 0.7639 0.9996 0.6620 0.036 Uiso 1 1 calc R . .
B2 B -0.2234(11) 0.2861(7) 0.7932(7) 0.062(3) Uani 1 1 d . . .
F1 F -0.235(3) 0.2400(16) 0.7360(16) 0.353(17) Uani 0.755(9) 1 d P A .
F1' F -0.265(2) 0.2378(12) 0.7166(13) 0.034(5) Uiso 0.245(9) 1 d P A 2
F2 F -0.3373(11) 0.3087(5) 0.7879(8) 0.149(5) Uani 0.755(9) 1 d P A .
F2' F -0.320(3) 0.2765(15) 0.7258(16) 0.080(8) Uiso 0.245(9) 1 d P A 2
F3 F -0.1242(9) 0.3535(5) 0.7905(6) 0.132(4) Uani 0.755(9) 1 d P A .
F3' F -0.1962(19) 0.3548(10) 0.8403(10) 0.039(5) Uiso 0.245(9) 1 d P A 2
F4 F -0.2212(8) 0.2386(4) 0.8472(4) 0.096(3) Uani 0.755(9) 1 d P A .
F4' F -0.078(2) 0.2835(15) 0.8037(14) 0.090(9) Uiso 0.245(9) 1 d P A 2
Cl1 Cl -0.0025(3) 0.3366(4) 1.0322(2) 0.109(3) Uani 0.792(11) 1 d P B 1
Cl1' Cl -0.0121(18) 0.4029(14) 1.0397(10) 0.115(8) Uiso 0.208(11) 1 d P B 2
Cl2 Cl 0.2436(3) 0.40567(19) 0.87239(18) 0.1028(10) Uani 1 1 d . . .
Cl3 Cl 0.2416(4) 1.1133(3) 0.6668(2) 0.107(2) Uani 0.781(10) 1 d P C 1
Cl3' Cl 0.326(2) 1.1785(13) 0.6550(11) 0.126(8) Uiso 0.219(10) 1 d P C 2
Cl4 Cl 0.3154(3) 1.2242(3) 0.8398(2) 0.101(2) Uani 0.756(8) 1 d P D 1
Cl4' Cl 0.310(2) 1.1354(14) 0.8332(13) 0.189(10) Uiso 0.244(8) 1 d P C 2
Cl5 Cl 0.0975(3) 0.36458(13) 0.56537(14) 0.0761(7) Uani 1 1 d . . .
Cl6 Cl -0.0626(2) 0.17326(12) 0.58383(13) 0.0681(7) 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'
Rh Rh -1.1178 0.9187 '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'
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
N6 Rh1 N4 80.43(19) . . ?
N6 Rh1 N2 95.43(19) . . ?
N4 Rh1 N2 85.15(17) . . ?
N6 Rh1 P2 88.21(14) . . ?
N4 Rh1 P2 167.15(13) . . ?
N2 Rh1 P2 90.01(13) . . ?
N6 Rh1 P1 161.01(13) . . ?
N4 Rh1 P1 93.55(14) . . ?
N2 Rh1 P1 102.03(14) . . ?
P2 Rh1 P1 99.11(6) . . ?
N6 Rh1 B1 52.3(2) . . ?
N4 Rh1 B1 54.75(18) . . ?
N2 Rh1 B1 52.25(19) . . ?
P2 Rh1 B1 113.23(14) . . ?
P1 Rh1 B1 136.60(15) . . ?
C16 P1 C28 101.7(3) . . ?
C16 P1 C22 106.6(3) . . ?
C28 P1 C22 100.4(3) . . ?
C16 P1 Rh1 111.9(2) . . ?
C28 P1 Rh1 128.2(2) . . ?
C22 P1 Rh1 106.0(2) . . ?
C46 P2 C40 104.2(3) . . ?
C46 P2 C34 101.9(3) . . ?
C40 P2 C34 102.7(3) . . ?
C46 P2 Rh1 110.4(2) . . ?
C40 P2 Rh1 117.3(2) . . ?
C34 P2 Rh1 118.4(2) . . ?
C7 N1 N2 108.7(5) . . ?
C7 N1 B1 130.3(5) . . ?
N2 N1 B1 119.4(5) . . ?
C9 N2 N1 106.4(5) . . ?
C9 N2 Rh1 139.9(4) . . ?
N1 N2 Rh1 113.6(4) . . ?
C4 N3 N4 109.4(5) . . ?
C4 N3 B1 127.4(5) . . ?
N4 N3 B1 122.8(5) . . ?
C2 N4 N3 105.3(5) . . ?
C2 N4 Rh1 142.9(4) . . ?
N3 N4 Rh1 111.8(3) . . ?
C14 N5 N6 108.7(5) . . ?
C14 N5 B1 131.4(6) . . ?
N6 N5 B1 118.2(5) . . ?
C12 N6 N5 106.9(5) . . ?
C12 N6 Rh1 135.7(4) . . ?
N5 N6 Rh1 117.4(4) . . ?
N4 C2 C3 110.1(5) . . ?
N4 C2 C1 126.5(6) . . ?
C3 C2 C1 123.4(5) . . ?
C4 C3 C2 106.3(5) . . ?
N3 C4 C3 108.9(5) . . ?
N3 C4 C5 123.2(6) . . ?
C3 C4 C5 127.8(6) . . ?
C8 C7 N1 108.4(5) . . ?
C8 C7 C6 129.6(6) . . ?
N1 C7 C6 122.0(6) . . ?
C7 C8 C9 106.7(5) . . ?
N2 C9 C8 109.8(6) . . ?
N2 C9 C10 122.9(5) . . ?
C8 C9 C10 127.2(6) . . ?
N6 C12 C13 109.7(6) . . ?
N6 C12 C11 122.4(6) . . ?
C13 C12 C11 127.8(6) . . ?
C14 C13 C12 106.0(6) . . ?
N5 C14 C13 108.7(6) . . ?
N5 C14 C15 121.3(7) . . ?
C13 C14 C15 130.0(7) . . ?
C17 C16 C21 117.4(6) . . ?
C17 C16 P1 119.8(5) . . ?
C21 C16 P1 122.8(5) . . ?
C18 C17 C16 121.0(6) . . ?
C17 C18 C19 120.7(6) . . ?
C18 C19 C20 119.8(7) . . ?
C21 C20 C19 120.4(6) . . ?
C20 C21 C16 120.6(6) . . ?
C27 C22 C23 117.7(6) . . ?
C27 C22 P1 119.8(5) . . ?
C23 C22 P1 122.4(5) . . ?
C24 C23 C22 121.1(7) . . ?
C23 C24 C25 119.1(7) . . ?
C26 C25 C24 120.9(7) . . ?
C25 C26 C27 119.3(8) . . ?
C26 C27 C22 121.7(7) . . ?
C29 C28 C33 118.0(6) . . ?
C29 C28 P1 121.3(5) . . ?
C33 C28 P1 120.5(5) . . ?
C28 C29 C30 120.5(7) . . ?
C31 C30 C29 120.2(7) . . ?
C32 C31 C30 120.0(7) . . ?
C31 C32 C33 120.5(7) . . ?
C32 C33 C28 120.8(6) . . ?
C35 C34 C39 117.9(6) . . ?
C35 C34 P2 121.1(5) . . ?
C39 C34 P2 121.0(5) . . ?
C34 C35 C36 121.8(6) . . ?
C37 C36 C35 119.4(7) . . ?
C38 C37 C36 120.0(6) . . ?
C37 C38 C39 120.5(7) . . ?
C38 C39 C34 120.3(6) . . ?
C45 C40 C41 119.1(6) . . ?
C45 C40 P2 119.5(5) . . ?
C41 C40 P2 121.4(5) . . ?
C42 C41 C40 119.5(7) . . ?
C43 C42 C41 120.7(7) . . ?
C44 C43 C42 119.3(7) . . ?
C43 C44 C45 121.5(7) . . ?
C40 C45 C44 120.0(6) . . ?
C47 C46 C51 118.1(6) . . ?
C47 C46 P2 121.9(5) . . ?
C51 C46 P2 120.0(5) . . ?
C48 C47 C46 121.5(7) . . ?
C49 C48 C47 119.9(8) . . ?
C48 C49 C50 120.7(8) . . ?
C49 C50 C51 119.5(7) . . ?
C50 C51 C46 120.3(7) . . ?
C102 C101 Cl2 92.4(11) . . ?
C101 C102 Cl1' 123.3(16) . . ?
C101 C102 Cl1 88.7(12) . . ?
Cl1' C102 Cl1 34.7(7) . . ?
Cl4' C103 C104 108.7(17) . . ?
Cl4' C103 Cl4 57.6(11) . . ?
C104 C103 Cl4 120.9(10) . . ?
C103 C104 Cl3' 128.1(12) . . ?
C103 C104 Cl3 121.6(9) . . ?
Cl3' C104 Cl3 43.3(8) . . ?
C103 C104 Cl4' 34.9(9) . . ?
Cl3' C104 Cl4' 116.7(10) . . ?
Cl3 C104 Cl4' 90.4(8) . . ?
C106 C105 Cl5 113.6(6) . . ?
C105 C106 Cl6 111.8(6) . . ?
N1 B1 N5 113.8(5) . . ?
N1 B1 N3 109.8(5) . . ?
N5 B1 N3 106.9(5) . . ?
N1 B1 Rh1 72.8(3) . . ?
N5 B1 Rh1 70.6(3) . . ?
N3 B1 Rh1 70.3(3) . . ?
F1 B2 F4 100.7(17) . . ?
F1 B2 F3' 161(2) . . ?
F4 B2 F3' 97.4(12) . . ?
F1 B2 F3 105.1(17) . . ?
F4 B2 F3 126.7(12) . . ?
F3' B2 F3 58.0(9) . . ?
F1 B2 F2' 57.8(17) . . ?
F4 B2 F2' 128.4(14) . . ?
F3' B2 F2' 114.4(18) . . ?
F3 B2 F2' 104.8(14) . . ?
F1 B2 F2 111.8(18) . . ?
F4 B2 F2 106.5(9) . . ?
F3' B2 F2 68.6(9) . . ?
F3 B2 F2 105.8(10) . . ?
F2' B2 F2 56.2(14) . . ?
F1 B2 F1' 13.9(19) . . ?
F4 B2 F1' 109.1(11) . . ?
F3' B2 F1' 153.1(15) . . ?
F3 B2 F1' 106.8(12) . . ?
F2' B2 F1' 43.8(14) . . ?
F2 B2 F1' 98.3(12) . . ?
F1 B2 F4' 77.6(17) . . ?
F4 B2 F4' 81.2(12) . . ?
F3' B2 F4' 98.9(14) . . ?
F3 B2 F4' 60.6(10) . . ?
F2' B2 F4' 128.3(18) . . ?
F2 B2 F4' 165.8(14) . . ?
F1' B2 F4' 90.1(13) . . ?
B2 F1 F2' 66.5(16) . . ?
B2 F1 F4' 59.3(15) . . ?
F2' F1 F4' 120(2) . . ?
F2' F1' B2 62.8(19) . . ?
F2' F2 B2 61.1(13) . . ?
F2' F2 F3' 106.9(15) . . ?
B2 F2 F3' 54.6(8) . . ?
F1' F2' F1 18(2) . . ?
F1' F2' F2 133(3) . . ?
F1 F2' F2 116(3) . . ?
F1' F2' B2 73.4(19) . . ?
F1 F2' B2 55.7(16) . . ?
F2 F2' B2 62.7(15) . . ?
F3' F3 B2 60.8(9) . . ?
F3' F3 F4' 104.6(13) . . ?
B2 F3 F4' 66.2(11) . . ?
F3 F3' B2 61.2(9) . . ?
F3 F3' F2 99.6(12) . . ?
B2 F3' F2 56.8(9) . . ?
F3 F4' B2 53.3(10) . . ?
F3 F4' F1 78.4(15) . . ?
B2 F4' F1 43.1(10) . . ?
C103 Cl4' C104 36.4(10) . . ?
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 N6 2.108(5) . ?
Rh1 N4 2.187(5) . ?
Rh1 N2 2.236(5) . ?
Rh1 P2 2.3521(17) . ?
Rh1 P1 2.3593(18) . ?
Rh1 B1 3.145(7) . ?
P1 C16 1.826(6) . ?
P1 C28 1.830(6) . ?
P1 C22 1.837(6) . ?
P2 C46 1.831(7) . ?
P2 C40 1.836(6) . ?
P2 C34 1.847(6) . ?
N1 C7 1.362(7) . ?
N1 N2 1.381(6) . ?
N1 B1 1.521(8) . ?
N2 C9 1.346(7) . ?
N3 C4 1.356(7) . ?
N3 N4 1.398(6) . ?
N3 B1 1.556(8) . ?
N4 C2 1.368(7) . ?
N5 C14 1.341(8) . ?
N5 N6 1.381(6) . ?
N5 B1 1.526(9) . ?
N6 C12 1.343(8) . ?
C1 C2 1.488(8) . ?
C2 C3 1.394(8) . ?
C3 C4 1.367(8) . ?
C4 C5 1.508(8) . ?
C6 C7 1.506(9) . ?
C7 C8 1.357(9) . ?
C8 C9 1.382(8) . ?
C9 C10 1.496(8) . ?
C11 C12 1.498(9) . ?
C12 C13 1.379(9) . ?
C13 C14 1.377(9) . ?
C14 C15 1.508(9) . ?
C16 C17 1.401(8) . ?
C16 C21 1.422(8) . ?
C17 C18 1.378(9) . ?
C18 C19 1.380(9) . ?
C19 C20 1.382(9) . ?
C20 C21 1.378(9) . ?
C22 C27 1.391(9) . ?
C22 C23 1.400(9) . ?
C23 C24 1.387(9) . ?
C24 C25 1.389(11) . ?
C25 C26 1.373(11) . ?
C26 C27 1.382(9) . ?
C28 C29 1.393(9) . ?
C28 C33 1.400(8) . ?
C29 C30 1.402(8) . ?
C30 C31 1.381(9) . ?
C31 C32 1.362(9) . ?
C32 C33 1.396(9) . ?
C34 C35 1.382(8) . ?
C34 C39 1.399(8) . ?
C35 C36 1.383(8) . ?
C36 C37 1.383(9) . ?
C37 C38 1.368(9) . ?
C38 C39 1.391(8) . ?
C40 C45 1.379(8) . ?
C40 C41 1.406(8) . ?
C41 C42 1.392(9) . ?
C42 C43 1.376(10) . ?
C43 C44 1.365(10) . ?
C44 C45 1.384(9) . ?
C46 C47 1.401(9) . ?
C46 C51 1.407(9) . ?
C47 C48 1.384(10) . ?
C48 C49 1.372(11) . ?
C49 C50 1.392(11) . ?
C50 C51 1.404(9) . ?
C101 C102 1.424(19) . ?
C101 Cl2 1.979(16) . ?
C102 Cl1' 1.97(2) . ?
C102 Cl1 2.034(17) . ?
C103 Cl4' 1.32(2) . ?
C103 C104 1.369(15) . ?
C103 Cl4 1.757(13) . ?
C104 Cl3' 1.69(2) . ?
C104 Cl3 1.791(12) . ?
C104 Cl4' 2.19(3) . ?
C105 C106 1.475(10) . ?
C105 Cl5 1.770(8) . ?
C106 Cl6 1.780(8) . ?
B2 F1 1.22(2) . ?
B2 F4 1.299(13) . ?
B2 F3' 1.335(19) . ?
B2 F3 1.340(13) . ?
B2 F2' 1.35(3) . ?
B2 F2 1.369(13) . ?
B2 F1' 1.45(3) . ?
B2 F4' 1.53(3) . ?
F1 F2' 1.24(4) . ?
F1 F4' 1.74(3) . ?
F1' F2' 1.05(3) . ?
F2 F2' 1.28(3) . ?
F2 F3' 1.524(18) . ?
F3 F3' 1.297(17) . ?
F3 F4' 1.46(2) . ?
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 -11.4(4) . . . . ?
