#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010337.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_7010337
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            'C24 H44 B Cl2 F6 N9 O1.5 P2 Rh'
_chemical_formula_weight         843.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(6)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   24.390(10)
_cell_length_b                   13.330(4)
_cell_length_c                   22.563(10)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_volume                     7336(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3432
_diffrn_reflns_av_sigmaI/netI    0.3419
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33447
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.927971
_exptl_absorpt_correction_T_min  0.527951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         9746
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2888
_refine_ls_R_factor_gt           0.1447
_refine_ls_shift/su_max          2.322
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1656P)²+95.2565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2981
_refine_ls_wR_factor_ref         0.3938
_reflns_number_gt                3938
_reflns_number_total             9746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008131k.txt
_cod_data_source_block           4+
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pca2(1)
_cod_original_formula_sum        'C24 H44 B Cl2 F6 N9 O1.50 P2 Rh'
_cod_database_code               7010337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.82193(9) -0.09078(18) -0.40553(13) 0.0243(7) Uani 1 1 d . . .
Rh2 Rh 1.19150(12) -0.4160(2) 0.27503(13) 0.0323(9) Uani 1 1 d . . .
P1 P 0.7439(3) -0.1854(6) -0.4281(5) 0.031(3) Uani 1 1 d . . .
P3 P 1.0364(4) 0.3791(8) -0.4843(6) 0.050(3) Uani 1 1 d . . .
P4 P 1.0947(4) 0.1079(9) -0.1517(6) 0.047(3) Uani 1 1 d . . .
P11 P 1.1134(4) -0.3267(7) 0.2984(5) 0.035(3) Uani 1 1 d . . .
O1 O 0.7540(10) 0.0831(19) -0.391(2) 0.092(15) Uani 1 1 d . . .
O2 O 1.1213(10) -0.6065(15) 0.2615(14) 0.045(9) Uani 1 1 d . . .
O3 O 1.0587(6) 0.0849(13) -0.4066(15) 0.036(7) Uani 1 1 d . . .
N9 N 0.7300(10) -0.164(3) -0.4961(15) 0.043(10) Uani 1 1 d . . .
N3 N 0.9172(12) -0.2167(19) -0.3754(16) 0.040(10) Uani 1 1 d . . .
N6 N 0.8928(11) 0.0014(17) -0.3967(16) 0.033(8) Uani 1 1 d . . .
N5 N 0.9313(12) -0.039(2) -0.3559(17) 0.048(10) Uani 1 1 d . . .
N2 N 0.8271(10) -0.1128(18) -0.3066(16) 0.026(8) Uani 1 1 d . . .
N1 N 0.8768(12) -0.133(2) -0.2878(18) 0.033(10) Uani 1 1 d . . .
N16 N 1.2636(13) -0.496(4) 0.266(2) 0.074(17) Uani 1 1 d . . .
N15 N 1.3041(12) -0.4721(17) 0.2299(14) 0.030(9) Uani 1 1 d . . .
N14 N 1.2470(10) -0.2984(19) 0.2908(14) 0.019(7) Uani 1 1 d . . .
N13 N 1.2887(10) -0.286(2) 0.2446(13) 0.026(8) Uani 1 1 d . . .
N12 N 1.1957(15) -0.398(2) 0.1774(17) 0.047(10) Uani 1 1 d . . .
N11 N 1.2482(13) -0.367(2) 0.1562(12) 0.029(8) Uani 1 1 d . . .
N19 N 1.1030(16) -0.350(2) 0.3690(17) 0.058(12) Uani 1 1 d . . .
N18 N 1.1233(12) -0.202(2) 0.2834(17) 0.050(11) Uani 1 1 d . . .
N17 N 1.0490(13) -0.354(3) 0.2650(17) 0.073(14) Uani 1 1 d . . .
N4 N 0.8764(12) -0.213(2) -0.4198(13) 0.029(8) Uani 1 1 d . . .
N8 N 0.7526(11) -0.3052(16) -0.4166(15) 0.037(9) Uani 1 1 d . . .
N7 N 0.6853(8) -0.1642(16) -0.3977(15) 0.027(7) Uani 1 1 d . . .
B1 B 0.911(4) -0.134(4) -0.299(7) 0.32(10) Uani 1 1 d . . .
H1 H 0.9385 -0.1490 -0.2682 0.385 Uiso 1 1 calc R . .
B2 B 1.2956(17) -0.363(2) 0.1975(16) 0.019(9) Uani 1 1 d . . .
H2 H 1.3287 -0.3467 0.1747 0.023 Uiso 1 1 calc R . .
C1 C 0.8519(12) -0.299(2) -0.5139(19) 0.037(12) Uani 1 1 d . . .
H1A H 0.8177 -0.2644 -0.5093 0.056 Uiso 1 1 calc R . .
H1B H 0.8452 -0.3697 -0.5184 0.056 Uiso 1 1 calc R . .
H1C H 0.8706 -0.2743 -0.5484 0.056 Uiso 1 1 calc R . .
C2 C 0.8879(16) -0.281(3) -0.4586(17) 0.038(11) Uani 1 1 d . . .
C3 C 0.9347(12) -0.340(2) -0.4398(14) 0.014(9) Uani 1 1 d . . .
H3 H 0.9505 -0.3961 -0.4574 0.017 Uiso 1 1 calc R . .
C4 C 0.9494(17) -0.291(3) -0.3895(15) 0.042(11) Uani 1 1 d . . .
C5 C 0.9972(17) -0.334(2) -0.358(2) 0.061(16) Uani 1 1 d . . .
H5A H 1.0074 -0.3967 -0.3755 0.091 Uiso 1 1 calc R . .
H5B H 0.9875 -0.3454 -0.3168 0.091 Uiso 1 1 calc R . .
H5C H 1.0274 -0.2882 -0.3595 0.091 Uiso 1 1 calc R . .
C6 C 0.8782(14) 0.131(2) -0.464(2) 0.056(16) Uani 1 1 d . . .
H6A H 0.8772 0.0898 -0.4989 0.084 Uiso 1 1 calc R . .
H6B H 0.8919 0.1963 -0.4742 0.084 Uiso 1 1 calc R . .
H6C H 0.8419 0.1371 -0.4480 0.084 Uiso 1 1 calc R . .
C7 C 0.9114(12) 0.089(2) -0.4233(15) 0.024(10) Uani 1 1 d . . .
C8 C 0.9624(11) 0.113(2) -0.400(2) 0.039(11) Uani 1 1 d . . .
H8 H 0.9839 0.1681 -0.4104 0.047 Uiso 1 1 calc R . .
C9 C 0.9756(14) 0.036(3) -0.3568(18) 0.034(10) Uani 1 1 d . . .
C10 C 1.0206(15) 0.022(2) -0.313(2) 0.053(14) Uani 1 1 d . . .
H10A H 1.0445 0.0794 -0.3142 0.080 Uiso 1 1 calc R . .
H10B H 1.0410 -0.0371 -0.3229 0.080 Uiso 1 1 calc R . .
H10C H 1.0053 0.0155 -0.2742 0.080 Uiso 1 1 calc R . .
C11 C 0.7360(17) -0.067(3) -0.2691(18) 0.061(17) Uani 1 1 d . . .
H11D H 0.7344 0.0049 -0.2742 0.092 Uiso 1 1 calc R . .
H11E H 0.7158 -0.0850 -0.2342 0.092 Uiso 1 1 calc R . .
H11F H 0.7201 -0.0988 -0.3030 0.092 Uiso 1 1 calc R . .
C12 C 0.7936(17) -0.098(3) -0.2627(17) 0.032(10) Uani 1 1 d . . .
C13 C 0.826(2) -0.123(3) -0.209(2) 0.08(2) Uani 1 1 d . . .
H13 H 0.8096 -0.1237 -0.1722 0.101 Uiso 1 1 calc R . .
C14 C 0.876(4) -0.143(3) -0.2154(18) 0.14(4) Uani 1 1 d . . .
C15 C 0.9279(16) -0.169(3) -0.181(3) 0.09(2) Uani 1 1 d . . .
H15A H 0.9186 -0.2034 -0.1455 0.135 Uiso 1 1 calc R . .
H15B H 0.9474 -0.1083 -0.1720 0.135 Uiso 1 1 calc R . .
H15C H 0.9507 -0.2112 -0.2055 0.135 Uiso 1 1 calc R . .
C16 C 0.6781(13) -0.197(3) -0.5348(18) 0.055(13) Uani 1 1 d . . .
H16A H 0.6656 -0.1405 -0.5576 0.082 Uiso 1 1 calc R . .
H16B H 0.6492 -0.2192 -0.5091 0.082 Uiso 1 1 calc R . .
H16C H 0.6883 -0.2504 -0.5611 0.082 Uiso 1 1 calc R . .
C17 C 0.7724(15) -0.089(4) -0.529(2) 0.068(17) Uani 1 1 d . . .
H17A H 0.7769 -0.1087 -0.5693 0.101 Uiso 1 1 calc R . .
H17B H 0.8072 -0.0909 -0.5089 0.101 Uiso 1 1 calc R . .
H17C H 0.7582 -0.0216 -0.5273 0.101 Uiso 1 1 calc R . .
C18 C 0.6564(14) -0.068(3) -0.411(3) 0.058(14) Uani 1 1 d . . .
H18A H 0.6208 -0.0823 -0.4271 0.087 Uiso 1 1 calc R . .
H18B H 0.6773 -0.0304 -0.4394 0.087 Uiso 1 1 calc R . .
H18C H 0.6526 -0.0298 -0.3753 0.087 Uiso 1 1 calc R . .
C19 C 0.6531(12) -0.228(2) -0.3573(18) 0.026(10) Uani 1 1 d . . .
H19A H 0.6444 -0.1910 -0.3221 0.040 Uiso 1 1 calc R . .
H19B H 0.6741 -0.2864 -0.3470 0.040 Uiso 1 1 calc R . .
H19C H 0.6198 -0.2483 -0.3766 0.040 Uiso 1 1 calc R . .
C20 C 0.7847(16) -0.341(3) -0.3604(15) 0.038(10) Uani 1 1 d . . .
H20A H 0.7602 -0.3755 -0.3342 0.057 Uiso 1 1 calc R . .
H20B H 0.7998 -0.2834 -0.3403 0.057 Uiso 1 1 calc R . .
H20C H 0.8139 -0.3848 -0.3721 0.057 Uiso 1 1 calc R . .
C21 C 0.719(2) -0.383(3) -0.441(2) 0.11(2) Uani 1 1 d . . .
H21A H 0.7346 -0.4062 -0.4779 0.159 Uiso 1 1 calc R . .
H21B H 0.6827 -0.3567 -0.4492 0.159 Uiso 1 1 calc R . .
H21C H 0.7160 -0.4376 -0.4140 0.159 Uiso 1 1 calc R . .
C23 C 0.7796(11) 0.016(2) -0.404(2) 0.049(14) Uani 1 1 d . . .
C101 C 1.3978(16) -0.513(3) 0.190(2) 0.058(14) Uani 1 1 d . . .
H10J H 1.3993 -0.4437 0.1787 0.086 Uiso 1 1 calc R . .
H10K H 1.3953 -0.5541 0.1550 0.086 Uiso 1 1 calc R . .
H10L H 1.4304 -0.5304 0.2115 0.086 Uiso 1 1 calc R . .
C102 C 1.3476(13) -0.531(3) 0.2291(18) 0.036(11) Uani 1 1 d . . .
C103 C 1.336(2) -0.610(2) 0.264(2) 0.064(15) Uani 1 1 d . . .
H103 H 1.3553 -0.6679 0.2741 0.076 Uiso 1 1 calc R . .
C104 C 1.2784(15) -0.569(4) 0.283(3) 0.09(2) Uani 1 1 d . . .
C105 C 1.245(2) -0.639(3) 0.345(2) 0.073(15) Uani 1 1 d . . .
H10G H 1.2177 -0.6832 0.3288 0.109 Uiso 1 1 calc R . .
H10H H 1.2285 -0.5926 0.3716 0.109 Uiso 1 1 calc R . .
H10I H 1.2723 -0.6779 0.3654 0.109 Uiso 1 1 calc R . .
C106 C 1.3663(14) -0.170(3) 0.223(2) 0.052(14) Uani 1 1 d . . .
H10D H 1.3989 -0.1584 0.2463 0.078 Uiso 1 1 calc R . .
H10E H 1.3561 -0.1093 0.2033 0.078 Uiso 1 1 calc R . .
H10F H 1.3731 -0.2218 0.1949 0.078 Uiso 1 1 calc R . .
C107 C 1.3228(12) -0.200(2) 0.2619(16) 0.021(8) Uani 1 1 d . . .
C108 C 1.3016(14) -0.167(2) 0.314(2) 0.046(13) Uani 1 1 d . . .
H108 H 1.3153 -0.1149 0.3365 0.056 Uiso 1 1 calc R . .
C109 C 1.2559(13) -0.225(3) 0.327(3) 0.07(2) Uani 1 1 d . . .
C110 C 1.2235(17) -0.212(2) 0.3825(18) 0.039(11) Uani 1 1 d . . .
H11A H 1.2347 -0.1516 0.4021 0.059 Uiso 1 1 calc R . .
H11B H 1.2296 -0.2684 0.4082 0.059 Uiso 1 1 calc R . .
H11C H 1.1852 -0.2080 0.3730 0.059 Uiso 1 1 calc R . .
C111 C 1.291(2) -0.321(2) 0.0615(19) 0.058(14) Uani 1 1 d . . .
H11V H 1.3197 -0.3703 0.0605 0.087 Uiso 1 1 calc R . .
H11W H 1.3055 -0.2590 0.0769 0.087 Uiso 1 1 calc R . .
H11$ H 1.2774 -0.3101 0.0221 0.087 Uiso 1 1 calc R . .
C112 C 1.2438(14) -0.358(3) 0.1019(19) 0.035(10) Uani 1 1 d . . .
C113 C 1.1919(15) -0.367(3) 0.0747(17) 0.032(11) Uani 1 1 d . . .
H113 H 1.1798 -0.3588 0.0359 0.039 Uiso 1 1 calc R . .
C114 C 1.1649(18) -0.395(3) 0.128(3) 0.08(2) Uani 1 1 d . . .
C115 C 1.1030(18) -0.422(3) 0.131(3) 0.079(17) Uani 1 1 d . . .
H11S H 1.0898 -0.4120 0.1706 0.119 Uiso 1 1 calc R . .
H11T H 1.0982 -0.4914 0.1201 0.119 Uiso 1 1 calc R . .
H11U H 1.0828 -0.3805 0.1041 0.119 Uiso 1 1 calc R . .
C116 C 1.0952(18) -0.134(5) 0.319(3) 0.13(3) Uani 1 1 d . . .
H11P H 1.1076 -0.0676 0.3107 0.196 Uiso 1 1 calc R . .
H11Q H 1.1018 -0.1499 0.3599 0.196 Uiso 1 1 calc R . .
H11R H 1.0566 -0.1391 0.3109 0.196 Uiso 1 1 calc R . .
C117 C 1.1523(16) -0.170(3) 0.234(3) 0.08(2) Uani 1 1 d . . .
H11G H 1.1788 -0.1203 0.2459 0.126 Uiso 1 1 calc R . .
H11H H 1.1274 -0.1408 0.2059 0.126 Uiso 1 1 calc R . .
H11I H 1.1709 -0.2257 0.2163 0.126 Uiso 1 1 calc R . .
C118 C 1.1363(17) -0.404(3) 0.4092(19) 0.048(12) Uani 1 1 d . . .
H11M H 1.1173 -0.4635 0.4218 0.072 Uiso 1 1 calc R . .
H11N H 1.1442 -0.3630 0.4431 0.072 Uiso 1 1 calc R . .
H11O H 1.1699 -0.4226 0.3901 0.072 Uiso 1 1 calc R . .
C119 C 1.0498(14) -0.327(3) 0.400(3) 0.073(19) Uani 1 1 d . . .
H11J H 1.0473 -0.3660 0.4358 0.110 Uiso 1 1 calc R . .
H11K H 1.0196 -0.3429 0.3746 0.110 Uiso 1 1 calc R . .
H11L H 1.0486 -0.2568 0.4100 0.110 Uiso 1 1 calc R . .
C120 C 1.0236(16) -0.290(4) 0.220(3) 0.14(3) Uani 1 1 d . . .
H12D H 1.0115 -0.3309 0.1872 0.216 Uiso 1 1 calc R . .
H12E H 1.0500 -0.2422 0.2059 0.216 Uiso 1 1 calc R . .
H12F H 0.9929 -0.2557 0.2367 0.216 Uiso 1 1 calc R . .
C121 C 1.0232(12) -0.445(2) 0.2831(18) 0.024(9) Uani 1 1 d . . .
H12A H 1.0172 -0.4869 0.2491 0.036 Uiso 1 1 calc R . .
H12B H 0.9886 -0.4295 0.3013 0.036 Uiso 1 1 calc R . .
H12C H 1.0462 -0.4791 0.3110 0.036 Uiso 1 1 calc R . .
C122 C 1.1455(19) -0.539(3) 0.2603(17) 0.051(13) Uani 1 1 d . . .
C201 C 1.027(2) 0.015(8) -0.524(2) 0.21(6) Uani 1 1 d . . .
H20F H 1.0316 0.0692 -0.4955 0.252 Uiso 1 1 calc R . .
H20G H 0.9990 0.0328 -0.5523 0.252 Uiso 1 1 calc R . .
C202 C 1.011(2) -0.096(4) -0.4884(18) 0.09(2) Uani 1 1 d . . .
H20D H 1.0042 -0.1472 -0.5179 0.107 Uiso 1 1 calc R . .
H20E H 0.9785 -0.0870 -0.4650 0.107 Uiso 1 1 calc R . .
C203 C 1.120(3) -0.397(4) -0.120(4) 0.22(6) Uani 1 1 d . . .
H20H H 1.1003 -0.4591 -0.1253 0.262 Uiso 1 1 calc R . .
H20I H 1.0985 -0.3568 -0.0927 0.262 Uiso 1 1 calc R . .
C204 C 1.1185(16) -0.354(3) -0.167(8) 0.6(2) Uani 1 1 d D . .
H20J H 1.1343 -0.3949 -0.1980 0.771 Uiso 1 1 calc R . .
H20K H 1.1380 -0.2907 -0.1651 0.771 Uiso 1 1 calc R . .
Cl1 Cl 1.0880(11) -0.016(2) -0.5577(10) 0.226(15) Uani 1 1 d . . .
Cl2 Cl 1.0682(8) -0.1381(13) -0.4395(9) 0.137(8) Uani 1 1 d . . .
Cl3 Cl 1.1836(6) -0.4325(11) -0.0766(6) 0.092(5) Uani 1 1 d . . .
Cl4 Cl 1.0484(6) -0.3346(11) -0.1791(9) 0.104(6) Uani 1 1 d D . .
F1 F 1.0210(11) 0.408(5) -0.415(3) 0.29(4) Uani 1 1 d . . .
F2 F 1.0611(15) 0.294(4) -0.453(3) 0.29(4) Uani 1 1 d . . .
F3 F 1.0960(11) 0.426(3) -0.4776(16) 0.127(14) Uani 1 1 d . . .
F4 F 0.9777(15) 0.335(4) -0.4899(18) 0.152(18) Uani 1 1 d . . .
F5 F 1.0552(19) 0.364(4) -0.5448(16) 0.19(2) Uani 1 1 d . . .
F6 F 1.0176(18) 0.484(2) -0.500(2) 0.156(19) Uani 1 1 d . . .
F7 F 1.0351(11) 0.058(4) -0.1582(19) 0.154(18) Uani 1 1 d . . .
F8 F 1.0968(18) 0.117(6) -0.2146(14) 0.30(4) Uani 1 1 d . . .
F9 F 1.1503(10) 0.165(3) -0.1483(14) 0.100(12) Uani 1 1 d . . .
F10 F 1.0932(19) 0.097(5) -0.0834(19) 0.21(3) Uani 1 1 d . . .
F11 F 1.065(3) 0.204(3) -0.138(4) 0.29(4) Uani 1 1 d . . .
F12 F 1.127(3) 0.021(3) -0.144(6) 0.46(8) 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'
O O 0.0106 0.0060 '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
C23 Rh1 N4 171.6(17) . . ?
C23 Rh1 N6 90.4(12) . . ?
N4 Rh1 N6 87.1(10) . . ?
C23 Rh1 N2 96.9(19) . . ?
N4 Rh1 N2 90.9(10) . . ?
N6 Rh1 N2 86.4(12) . . ?
C23 Rh1 P1 87.9(11) . . ?
N4 Rh1 P1 93.6(8) . . ?
N6 Rh1 P1 172.6(10) . . ?
N2 Rh1 P1 100.9(7) . . ?
C23 Rh1 B1 121(3) . . ?
N4 Rh1 B1 64(2) . . ?
N6 Rh1 B1 59.8(19) . . ?
N2 Rh1 B1 39(3) . . ?
P1 Rh1 B1 127.0(16) . . ?
C122 Rh2 N16 92.1(18) . . ?
C122 Rh2 N14 173.7(13) . . ?
N16 Rh2 N14 81.7(16) . . ?
C122 Rh2 N12 87.3(15) . . ?
N16 Rh2 N12 85.7(14) . . ?
N14 Rh2 N12 93.2(12) . . ?
C122 Rh2 P11 89.9(12) . . ?
N16 Rh2 P11 172.2(13) . . ?
N14 Rh2 P11 96.2(7) . . ?
N12 Rh2 P11 102.0(9) . . ?
C122 Rh2 B2 122.7(13) . . ?
N16 Rh2 B2 51.8(13) . . ?
N14 Rh2 B2 53.8(10) . . ?
N12 Rh2 B2 52.4(11) . . ?
P11 Rh2 B2 132.3(7) . . ?
N9 P1 N7 100.9(16) . . ?
N9 P1 N8 110.6(18) . . ?
N7 P1 N8 102.7(13) . . ?
N9 P1 Rh1 106.7(12) . . ?
N7 P1 Rh1 122.3(10) . . ?
N8 P1 Rh1 112.8(11) . . ?
F5 P3 F2 102(3) . . ?
F5 P3 F6 90(3) . . ?
F2 P3 F6 163(4) . . ?
F5 P3 F4 99(2) . . ?
F2 P3 F4 97(2) . . ?
F6 P3 F4 93(2) . . ?
F5 P3 F3 82(2) . . ?
F2 P3 F3 83(2) . . ?
F6 P3 F3 86(2) . . ?
F4 P3 F3 179(3) . . ?
F5 P3 F1 173(2) . . ?
F2 P3 F1 79(4) . . ?
F6 P3 F1 87(3) . . ?
F4 P3 F1 88(2) . . ?
F3 P3 F1 91.5(18) . . ?
F12 P4 F8 100(5) . . ?
F12 P4 F11 161(6) . . ?
F8 P4 F11 98(4) . . ?
F12 P4 F10 80(5) . . ?
F8 P4 F10 179(4) . . ?
F11 P4 F10 82(4) . . ?
F12 P4 F9 85(3) . . ?
F8 P4 F9 88.5(18) . . ?
F11 P4 F9 90(3) . . ?
F10 P4 F9 91.0(16) . . ?
F12 P4 F7 100(3) . . ?
F8 P4 F7 89(2) . . ?
F11 P4 F7 86(3) . . ?
F10 P4 F7 92(2) . . ?
F9 P4 F7 175(2) . . ?
N19 P11 N18 113.3(17) . . ?
N19 P11 N17 103.5(18) . . ?
N18 P11 N17 104.0(19) . . ?
N19 P11 Rh2 104.6(14) . . ?
N18 P11 Rh2 109.9(9) . . ?
N17 P11 Rh2 121.6(14) . . ?
C16 N9 P1 130(3) . . ?
C16 N9 C17 115(3) . . ?
P1 N9 C17 114(2) . . ?
C4 N3 N4 106(3) . . ?
C4 N3 B1 131(3) . . ?
N4 N3 B1 122(2) . . ?
C7 N6 N5 112(3) . . ?
C7 N6 Rh1 135(3) . . ?
N5 N6 Rh1 112(2) . . ?
N6 N5 C9 103(3) . . ?
N6 N5 B1 122(3) . . ?
C9 N5 B1 132(3) . . ?
C12 N2 N1 112(4) . . ?
C12 N2 Rh1 134(2) . . ?
N1 N2 Rh1 113(2) . . ?
B1 N1 N2 143(10) . . ?
B1 N1 C14 108(10) . . ?
N2 N1 C14 109(4) . . ?
C104 N16 N15 101(4) . . ?
C104 N16 Rh2 134(4) . . ?
N15 N16 Rh2 124(3) . . ?
C102 N15 N16 118(3) . . ?
C102 N15 B2 129(3) . . ?
N16 N15 B2 113(3) . . ?
C102 N15 C104 82(2) . . ?
N16 N15 C104 35.4(18) . . ?
B2 N15 C104 149(3) . . ?
C109 N14 N13 104(2) . . ?
C109 N14 Rh2 141(2) . . ?
N13 N14 Rh2 114(2) . . ?
N14 N13 C107 107(3) . . ?
N14 N13 B2 121(3) . . ?
C107 N13 B2 132(3) . . ?
C114 N12 N11 102(4) . . ?
C114 N12 Rh2 143(4) . . ?
N11 N12 Rh2 114(2) . . ?
C112 N11 N12 106(3) . . ?
C112 N11 B2 133(4) . . ?
N12 N11 B2 120(3) . . ?
C118 N19 C119 107(4) . . ?
C118 N19 P11 129(3) . . ?
C119 N19 P11 123(3) . . ?
C116 N18 C117 121(4) . . ?
C116 N18 P11 117(3) . . ?
C117 N18 P11 122(2) . . ?
C121 N17 C120 120(3) . . ?
C121 N17 P11 117(3) . . ?
C120 N17 P11 123(3) . . ?
C2 N4 N3 108(3) . . ?
C2 N4 Rh1 141(3) . . ?
N3 N4 Rh1 111(2) . . ?
C21 N8 C20 113(3) . . ?
C21 N8 P1 125(3) . . ?
C20 N8 P1 119(2) . . ?
C19 N7 C18 112(3) . . ?
C19 N7 P1 129.4(19) . . ?
C18 N7 P1 119(2) . . ?
N1 B1 N5 116(6) . . ?
N1 B1 N3 109(7) . . ?
N5 B1 N3 77(6) . . ?
N1 B1 Rh1 65(7) . . ?
N5 B1 Rh1 63(2) . . ?
N3 B1 Rh1 62(2) . . ?
N13 B2 N11 113(3) . . ?
N13 B2 N15 108(3) . . ?
N11 B2 N15 110(2) . . ?
N13 B2 Rh2 71(2) . . ?
N11 B2 Rh2 73(2) . . ?
N15 B2 Rh2 69.9(18) . . ?
N4 C2 C3 111(4) . . ?
N4 C2 C1 122(4) . . ?
C3 C2 C1 127(3) . . ?
C4 C3 C2 101(3) . . ?
N3 C4 C3 114(3) . . ?
N3 C4 C5 130(4) . . ?
C3 C4 C5 115(4) . . ?
C6 C7 N6 117(3) . . ?
C6 C7 C8 134(3) . . ?
N6 C7 C8 109(3) . . ?
C7 C8 C9 107(3) . . ?
C8 C9 N5 109(3) . . ?
C8 C9 C10 134(3) . . ?
N5 C9 C10 117(4) . . ?
N2 C12 C13 105(3) . . ?
N2 C12 C11 125(3) . . ?
C13 C12 C11 131(4) . . ?
C14 C13 C12 119(5) . . ?
C13 C14 C15 144(5) . . ?
C13 C14 N1 96(6) . . ?
C15 C14 N1 120(5) . . ?
O1 C23 Rh1 166(5) . . ?
N15 C102 C103 107(3) . . ?
N15 C102 C101 124(3) . . ?
C103 C102 C101 129(3) . . ?
C102 C103 C104 95(4) . . ?
N16 C104 C103 120(5) . . ?
N16 C104 C105 124(4) . . ?
C103 C104 C105 115(5) . . ?
N16 C104 N15 44(3) . . ?
C103 C104 N15 76(2) . . ?
C105 C104 N15 166(3) . . ?
C108 C107 C106 136(3) . . ?
C108 C107 N13 105(3) . . ?
C106 C107 N13 119(3) . . ?
C107 C108 C109 108(4) . . ?
N14 C109 C108 115(4) . . ?
N14 C109 C110 122(3) . . ?
C108 C109 C110 123(5) . . ?
N11 C112 C113 120(4) . . ?
N11 C112 C111 123(4) . . ?
C113 C112 C111 116(4) . . ?
C112 C113 C114 94(3) . . ?
N12 C114 C113 117(4) . . ?
N12 C114 C115 120(6) . . ?
C113 C114 C115 123(4) . . ?
O2 C122 Rh2 169(4) . . ?
C202 C201 Cl1 101(5) . . ?
C201 C202 Cl2 112(4) . . ?
C204 C203 Cl3 127(6) . . ?
C203 C204 Cl4 104(8) . . ?
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 C23 1.76(2) . ?
Rh1 N4 2.13(3) . ?
Rh1 N6 2.13(3) . ?
Rh1 N2 2.26(4) . ?
Rh1 P1 2.339(9) . ?
Rh1 B1 3.30(7) . ?
Rh2 C122 2.01(5) . ?
Rh2 N16 2.07(3) . ?
Rh2 N14 2.10(3) . ?
Rh2 N12 2.22(4) . ?
Rh2 P11 2.306(11) . ?
Rh2 B2 3.17(4) . ?
P1 N9 1.60(3) . ?
P1 N7 1.61(3) . ?
P1 N8 1.63(2) . ?
P3 F5 1.45(3) . ?
P3 F2 1.47(3) . ?
P3 F6 1.51(3) . ?
P3 F4 1.55(4) . ?
P3 F3 1.59(3) . ?
P3 F1 1.66(5) . ?
P4 F12 1.42(5) . ?
P4 F8 1.43(4) . ?
P4 F11 1.51(4) . ?
P4 F10 1.55(4) . ?
P4 F9 1.56(2) . ?
P4 F7 1.61(3) . ?
P11 N19 1.64(4) . ?
P11 N18 1.71(3) . ?
P11 N17 1.78(3) . ?
O1 C23 1.12(4) . ?
O2 C122 1.08(5) . ?
N9 C16 1.60(5) . ?
N9 C17 1.62(5) . ?
N3 C4 1.31(4) . ?
N3 N4 1.41(4) . ?
N3 B1 2.05(15) . ?
N6 C7 1.38(4) . ?
N6 N5 1.42(4) . ?
N5 C9 1.47(4) . ?
N5 B1 1.87(13) . ?
N2 C12 1.30(5) . ?
N2 N1 1.31(4) . ?
N1 B1 0.88(13) . ?
N1 C14 1.64(6) . ?
N16 C104 1.11(6) . ?
N16 N15 1.33(4) . ?
N15 C102 1.32(4) . ?
N15 B2 1.65(4) . ?
N15 C104 1.88(7) . ?
N14 C109 1.29(6) . ?
N14 N13 1.47(4) . ?
N13 C107 1.47(4) . ?
N13 B2 1.49(4) . ?
N12 C114 1.35(5) . ?
N12 N11 1.43(4) . ?
N11 C112 1.24(5) . ?
N11 B2 1.49(4) . ?
N19 C118 1.42(5) . ?
N19 C119 1.51(5) . ?
N18 C116 1.39(5) . ?
N18 C117 1.39(6) . ?
N17 C121 1.42(4) . ?
N17 C120 1.47(6) . ?
N4 C2 1.30(4) . ?
N8 C21 1.44(4) . ?
N8 C20 1.56(4) . ?
N7 C19 1.47(4) . ?
N7 C18 1.49(4) . ?
C1 C2 1.54(5) . ?
C2 C3 1.45(5) . ?
C3 C4 1.35(5) . ?
C4 C5 1.49(5) . ?
C6 C7 1.35(5) . ?
C7 C8 1.39(5) . ?
C8 C9 1.45(5) . ?
C9 C10 1.49(5) . ?
C11 C12 1.47(5) . ?
C12 C13 1.47(7) . ?
C13 C14 1.25(9) . ?
C14 C15 1.53(9) . ?
C101 C102 1.53(5) . ?
C102 C103 1.35(5) . ?
C103 C104 1.56(6) . ?
C104 C105 1.85(8) . ?
C106 C107 1.43(4) . ?
C107 C108 1.35(5) . ?
C108 C109 1.39(4) . ?
C109 C110 1.49(6) . ?
C111 C112 1.55(5) . ?
C112 C113 1.41(5) . ?
C113 C114 1.42(6) . ?
C114 C115 1.55(6) . ?
C201 C202 1.71(10) . ?
C201 Cl1 1.73(5) . ?
C202 Cl2 1.86(4) . ?
C203 C204 1.21(16) . ?
C203 Cl3 1.88(7) . ?
C204 Cl4 1.75(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 -7(8) . . . . ?
Rh2 B2 N11 N12 -5(2) . . . . ?
N3 B1 N1 N2 -52(9) . . . . ?
N13 B2 N11 N12 -65(4) . . . . ?
N5 B1 N1 N2 32(15) . . . . ?
N15 B2 N11 N12 55(4) . . . . ?
B1 N1 N2 C14 -167(11) . . . . ?
B2 N11 N12 C114 -178(3) . . . . ?
H1 B1 N1 N2 174.4 . . . . ?
H2 B2 N11 N12 174.4 . . . . ?
