#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/54/7025425.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_7025425
loop_
_publ_author_name
'López-Gómez, María J'
'Connelly, Neil G.'
'Haddow, Mairi F.'
'Hamilton, Alex'
'Orpen, A. Guy'
_publ_section_title
;
 Fluxional rhodium scorpionate complexes of the
 hydrotris(methimazolyl)borate (Tm) ligand and their static boratrane
 derivatives.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5221
_journal_page_last               5230
_journal_paper_doi               10.1039/c000651c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H30 B2 F2 N12 Rh S6, 3(C H2 Cl2), F6 P'
_chemical_formula_sum            'C27 H36 B2 Cl6 F8 N12 P Rh S6'
_chemical_formula_weight         1241.24
_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                102.385(2)
_cell_angle_beta                 95.605(2)
_cell_angle_gamma                100.385(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0886(4)
_cell_length_b                   10.6024(4)
_cell_length_c                   23.2459(8)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5495
_cell_measurement_theta_min      2.787
_cell_volume                     2364.64(16)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       'ω & φ scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93913
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs - Bruker 2007'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.187
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         14420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+6.8049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                11975
_reflns_number_total             14420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000651c.txt
_cod_data_source_block           9
_cod_original_cell_volume        2364.64(15)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025425
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
Rh1 Rh 1.0000 0.0000 1.0000 0.01039(6) Uani 1 2 d S
S1 S 1.09295(6) 0.21530(6) 0.98905(3) 0.01310(11) Uani 1 1 d .
S2 S 0.92679(6) -0.09163(6) 0.89669(3) 0.01361(11) Uani 1 1 d .
S3 S 0.78539(6) 0.04789(6) 1.02106(3) 0.01373(11) Uani 1 1 d .
B1 B 0.7908(3) 0.1848(3) 0.89867(12) 0.0134(5) Uani 1 1 d .
F1 F 0.71973(17) 0.24867(17) 0.86325(8) 0.0222(3) Uani 1 1 d .
N1 N 0.8474(2) 0.2851(2) 0.95851(9) 0.0135(4) Uani 1 1 d .
N2 N 0.9543(2) 0.3907(2) 1.04636(10) 0.0148(4) Uani 1 1 d .
N3 N 0.9057(2) 0.1421(2) 0.86419(9) 0.0131(4) Uani 1 1 d .
N4 N 1.0660(2) 0.0494(2) 0.82848(10) 0.0168(4) Uani 1 1 d .
N5 N 0.6879(2) 0.0650(2) 0.90699(10) 0.0145(4) Uani 1 1 d .
N6 N 0.5747(2) -0.0974(2) 0.93789(10) 0.0170(4) Uani 1 1 d .
C2 C 0.9608(2) 0.2978(2) 0.99750(11) 0.0125(4) Uani 1 1 d .
C3 C 0.8368(3) 0.4377(3) 1.03874(12) 0.0184(5) Uani 1 1 d .
H3 H 0.8084 0.5040 1.0663 0.022 Uiso 1 1 calc R
C4 C 0.7699(3) 0.3715(3) 0.98450(12) 0.0174(5) Uani 1 1 d .
H4 H 0.6847 0.3821 0.9671 0.021 Uiso 1 1 calc R
C5 C 1.0537(3) 0.4316(3) 1.10037(11) 0.0189(5) Uani 1 1 d .
H5A H 1.0984 0.3586 1.1045 0.028 Uiso 1 1 calc R
H5B H 1.0073 0.4557 1.1350 0.028 Uiso 1 1 calc R
H5C H 1.1220 0.5079 1.0978 0.028 Uiso 1 1 calc R
C6 C 0.9658(3) 0.0375(2) 0.86289(11) 0.0137(4) Uani 1 1 d .
C7 C 1.0700(3) 0.1630(3) 0.80817(12) 0.0180(5) Uani 1 1 d .
H7 H 1.1304 0.1944 0.7831 0.022 Uiso 1 1 calc R
C8 C 0.9716(3) 0.2209(2) 0.83081(11) 0.0158(5) Uani 1 1 d .
H8 H 0.9511 0.3016 0.8249 0.019 Uiso 1 1 calc R
C9 C 1.1547(3) -0.0434(3) 0.81433(14) 0.0260(6) Uani 1 1 d .
H9A H 1.2119 -0.0443 0.8507 0.039 Uiso 1 1 calc R
H9B H 1.2126 -0.0165 0.7858 0.039 Uiso 1 1 calc R
H9C H 1.0993 -0.1319 0.7969 0.039 Uiso 1 1 calc R
C10 C 0.6827(2) 0.0057(2) 0.95325(11) 0.0139(4) Uani 1 1 d .
C11 C 0.5126(3) -0.1051(3) 0.88128(13) 0.0206(5) Uani 1 1 d .
H11 H 0.4351 -0.1687 0.8598 0.025 Uiso 1 1 calc R
C12 C 0.5833(3) -0.0048(3) 0.86232(12) 0.0192(5) Uani 1 1 d .
H12 H 0.5643 0.0145 0.8247 0.023 Uiso 1 1 calc R
C13 C 0.5330(3) -0.1872(3) 0.97537(14) 0.0216(5) Uani 1 1 d .
H13A H 0.6015 -0.2407 0.9794 0.032 Uiso 1 1 calc R
H13B H 0.4452 -0.2451 0.9571 0.032 Uiso 1 1 calc R
H13C H 0.5242 -0.1361 1.0148 0.032 Uiso 1 1 calc R
C14 C 0.4466(3) 1.1404(3) 0.38852(11) 0.0157(5) Uani 1 1 d .
Rh2 Rh 0.5000 1.0000 0.5000 0.01146(6) Uani 1 2 d S
S4 S 0.35054(6) 1.08157(6) 0.43825(3) 0.01496(11) Uani 1 1 d .
S5 S 0.44565(6) 0.77817(6) 0.44147(3) 0.01455(11) Uani 1 1 d .
S6 S 0.69957(6) 1.06450(6) 0.45726(3) 0.01449(11) Uani 1 1 d .
B2 B 0.4956(3) 0.9225(3) 0.32305(13) 0.0174(5) Uani 1 1 d .
F2 F 0.49578(19) 0.89489(18) 0.26138(7) 0.0249(4) Uani 1 1 d .
N7 N 0.4999(2) 1.0718(2) 0.34367(10) 0.0159(4) Uani 1 1 d .
N8 N 0.4806(2) 1.2693(2) 0.38802(10) 0.0189(4) Uani 1 1 d .
N9 N 0.3631(2) 0.8395(2) 0.33455(10) 0.0171(4) Uani 1 1 d .
N10 N 0.2049(2) 0.7176(2) 0.36804(10) 0.0187(4) Uani 1 1 d .
N11 N 0.6214(2) 0.8797(2) 0.34960(10) 0.0167(4) Uani 1 1 d .
N12 N 0.7861(2) 0.8414(2) 0.40681(10) 0.0194(4) Uani 1 1 d .
C15 C 0.5571(3) 1.2829(3) 0.34276(13) 0.0229(5) Uani 1 1 d .
H15 H 0.5939 1.3630 0.3327 0.028 Uiso 1 1 calc R
C16 C 0.5694(3) 1.1604(3) 0.31547(12) 0.0210(5) Uani 1 1 d .
H16 H 0.6173 1.1388 0.2827 0.025 Uiso 1 1 calc R
C17 C 0.4404(4) 1.3769(3) 0.42820(15) 0.0304(7) Uani 1 1 d .
H17A H 0.3420 1.3702 0.4194 0.046 Uiso 1 1 calc R
H17B H 0.4887 1.4615 0.4228 0.046 Uiso 1 1 calc R
H17C H 0.4635 1.3714 0.4694 0.046 Uiso 1 1 calc R
C18 C 0.3370(3) 0.7797(2) 0.37937(11) 0.0154(4) Uani 1 1 d .
C19 C 0.1455(3) 0.7398(3) 0.31583(13) 0.0237(6) Uani 1 1 d .
H19 H 0.0535 0.7077 0.2977 0.028 Uiso 1 1 calc R
C20 C 0.2438(3) 0.8157(3) 0.29582(13) 0.0228(5) Uani 1 1 d .
H20 H 0.2329 0.8476 0.2608 0.027 Uiso 1 1 calc R
C21 C 0.1381(3) 0.6340(3) 0.40342(14) 0.0252(6) Uani 1 1 d .
H21A H 0.1798 0.5569 0.4017 0.038 Uiso 1 1 calc R
H21B H 0.0411 0.6049 0.3876 0.038 Uiso 1 1 calc R
H21C H 0.1485 0.6841 0.4448 0.038 Uiso 1 1 calc R
C22 C 0.7020(3) 0.9256(2) 0.40278(11) 0.0150(4) Uani 1 1 d .
C23 C 0.7579(3) 0.7403(3) 0.35623(13) 0.0245(6) Uani 1 1 d .
H23 H 0.8021 0.6679 0.3478 0.029 Uiso 1 1 calc R
C24 C 0.6555(3) 0.7638(3) 0.32101(13) 0.0224(5) Uani 1 1 d .
H24 H 0.6139 0.7101 0.2831 0.027 Uiso 1 1 calc R
C25 C 0.8918(3) 0.8521(3) 0.45589(14) 0.0272(6) Uani 1 1 d .
H25A H 0.9810 0.8841 0.4450 0.041 Uiso 1 1 calc R
H25B H 0.8890 0.7652 0.4645 0.041 Uiso 1 1 calc R
H25C H 0.8765 0.9142 0.4912 0.041 Uiso 1 1 calc R
P1 P 0.80012(7) 0.42789(7) 0.23485(3) 0.01656(13) Uani 1 1 d .
F3 F 0.7521(2) 0.3932(2) 0.16483(8) 0.0312(4) Uani 1 1 d .
F4 F 0.8583(2) 0.57818(18) 0.23335(9) 0.0335(4) Uani 1 1 d .
F5 F 0.94414(19) 0.3922(2) 0.22458(9) 0.0317(4) Uani 1 1 d .
F6 F 0.8469(2) 0.46354(19) 0.30562(8) 0.0296(4) Uani 1 1 d .
F7 F 0.7398(2) 0.27877(17) 0.23653(9) 0.0288(4) Uani 1 1 d .
F8 F 0.65589(19) 0.46487(19) 0.24666(8) 0.0279(4) Uani 1 1 d .
C26 C 0.2885(5) 0.3188(4) 0.23436(17) 0.0458(10) Uani 1 1 d .
H26A H 0.3722 0.2963 0.2197 0.055 Uiso 1 1 calc R
H26B H 0.2238 0.3193 0.1996 0.055 Uiso 1 1 calc R
Cl3 Cl 0.21559(10) 0.19762(11) 0.27021(4) 0.0457(2) Uani 1 1 d .
Cl4 Cl 0.32873(11) 0.47664(10) 0.28268(5) 0.0497(2) Uani 1 1 d .
C27 C 0.5339(3) 0.6190(3) 0.15437(14) 0.0286(6) Uani 1 1 d .
H27A H 0.4849 0.6813 0.1772 0.034 Uiso 1 1 calc R
H27B H 0.6052 0.6026 0.1826 0.034 Uiso 1 1 calc R
Cl5 Cl 0.41850(10) 0.46883(9) 0.12073(4) 0.0404(2) Uani 1 1 d .
Cl6 Cl 0.61094(10) 0.69043(12) 0.10078(5) 0.0471(2) Uani 1 1 d .
C28 C 0.9312(5) 0.2304(6) 0.3691(3) 0.0665(16) Uani 1 1 d .
H28A H 0.9515 0.2741 0.3365 0.080 Uiso 1 1 calc R
H28B H 0.8312 0.2105 0.3681 0.080 Uiso 1 1 calc R
Cl7 Cl 0.99072(16) 0.07926(19) 0.35692(10) 0.1002(7) Uani 1 1 d .
Cl8 Cl 1.0049(2) 0.3373(2) 0.43639(8) 0.1139(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'
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'
S S 0.1246 0.1234 '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
S2 Rh1 S2 180.0 2_757 . yes
S2 Rh1 S1 95.13(2) 2_757 2_757 ?
S2 Rh1 S1 84.87(2) . 2_757 ?
S2 Rh1 S1 84.87(2) 2_757 . ?
S2 Rh1 S1 95.13(2) . . yes
S1 Rh1 S1 179.999(12) 2_757 . ?
S2 Rh1 S3 85.03(2) 2_757 . ?
S2 Rh1 S3 94.97(2) . . yes
S1 Rh1 S3 84.94(2) 2_757 . ?
S1 Rh1 S3 95.06(2) . . yes
S2 Rh1 S3 94.96(2) 2_757 2_757 ?
S2 Rh1 S3 85.04(2) . 2_757 ?
S1 Rh1 S3 95.06(2) 2_757 2_757 ?
S1 Rh1 S3 84.94(2) . 2_757 ?
S3 Rh1 S3 180.00(3) . 2_757 ?
C2 S1 Rh1 104.03(8) . . yes
C6 S2 Rh1 105.47(8) . . yes
C10 S3 Rh1 105.53(9) . . yes
F1 B1 N1 107.2(2) . . ?
F1 B1 N5 107.1(2) . . ?
N1 B1 N5 111.6(2) . . yes
F1 B1 N3 106.2(2) . . ?
N1 B1 N3 112.2(2) . . yes
N5 B1 N3 112.2(2) . . yes
C2 N1 C4 108.2(2) . . ?
C2 N1 B1 130.9(2) . . ?
C4 N1 B1 120.4(2) . . ?
C2 N2 C3 109.8(2) . . ?
C2 N2 C5 125.3(2) . . ?
C3 N2 C5 124.8(2) . . ?
C6 N3 C8 108.3(2) . . ?
C6 N3 B1 130.7(2) . . ?
C8 N3 B1 120.9(2) . . ?
C6 N4 C7 109.4(2) . . ?
C6 N4 C9 125.6(2) . . ?
C7 N4 C9 125.1(2) . . ?
C10 N5 C12 108.2(2) . . ?
C10 N5 B1 130.3(2) . . ?
C12 N5 B1 121.4(2) . . ?
C10 N6 C11 109.6(2) . . ?
C10 N6 C13 124.8(2) . . ?
C11 N6 C13 125.6(2) . . ?
N2 C2 N1 107.1(2) . . ?
N2 C2 S1 124.32(19) . . ?
N1 C2 S1 128.53(19) . . ?
C4 C3 N2 106.7(2) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N1 108.1(2) . . ?
C3 C4 H4 125.9 . . ?
N1 C4 H4 125.9 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 107.4(2) . . ?
N3 C6 S2 128.6(2) . . ?
N4 C6 S2 123.99(19) . . ?
C8 C7 N4 106.8(2) . . ?
C8 C7 H7 126.6 . . ?
N4 C7 H7 126.6 . . ?
C7 C8 N3 108.1(2) . . ?
C7 C8 H8 126.0 . . ?
N3 C8 H8 126.0 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 N5 107.2(2) . . ?
N6 C10 S3 123.28(19) . . ?
N5 C10 S3 129.51(19) . . ?
C12 C11 N6 106.6(2) . . ?
C12 C11 H11 126.7 . . ?
N6 C11 H11 126.7 . . ?
C11 C12 N5 108.4(2) . . ?
C11 C12 H12 125.8 . . ?
N5 C12 H12 125.8 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C14 N7 107.4(2) . . ?
N8 C14 S4 124.0(2) . . ?
N7 C14 S4 128.6(2) . . ?
S4 Rh2 S4 180.0 2_676 . yes
S4 Rh2 S6 83.77(2) 2_676 . ?
S4 Rh2 S6 96.23(2) . . yes
S4 Rh2 S6 96.23(2) 2_676 2_676 ?
S4 Rh2 S6 83.77(2) . 2_676 ?
S6 Rh2 S6 179.999(1) . 2_676 ?
S4 Rh2 S5 95.63(2) 2_676 2_676 ?
S4 Rh2 S5 84.37(2) . 2_676 ?
S6 Rh2 S5 84.69(2) . 2_676 ?
S6 Rh2 S5 95.31(2) 2_676 2_676 ?
S4 Rh2 S5 84.37(2) 2_676 . ?
S4 Rh2 S5 95.63(2) . . yes
S6 Rh2 S5 95.31(2) . . yes
S6 Rh2 S5 84.69(2) 2_676 . ?
S5 Rh2 S5 179.999(1) 2_676 . ?
C14 S4 Rh2 105.96(9) . . yes
C18 S5 Rh2 105.71(9) . . yes
C22 S6 Rh2 103.37(9) . . yes
F2 B2 N11 106.3(2) . . ?
F2 B2 N9 107.2(2) . . ?
N11 B2 N9 110.9(2) . . yes
F2 B2 N7 106.9(2) . . ?
N11 B2 N7 113.6(2) . . yes
N9 B2 N7 111.5(2) . . yes
C14 N7 C16 108.4(2) . . ?
C14 N7 B2 130.9(2) . . ?
C16 N7 B2 120.7(2) . . ?
C14 N8 C15 109.4(2) . . ?
C14 N8 C17 125.3(2) . . ?
C15 N8 C17 125.3(2) . . ?
C18 N9 C20 108.0(2) . . ?
C18 N9 B2 131.0(2) . . ?
C20 N9 B2 121.0(2) . . ?
C18 N10 C19 109.3(2) . . ?
C18 N10 C21 125.0(2) . . ?
C19 N10 C21 125.6(2) . . ?
C22 N11 C24 108.1(2) . . ?
C22 N11 B2 131.6(2) . . ?
C24 N11 B2 119.6(2) . . ?
C22 N12 C23 109.5(2) . . ?
C22 N12 C25 126.9(2) . . ?
C23 N12 C25 123.6(2) . . ?
C16 C15 N8 106.8(2) . . ?
C16 C15 H15 126.6 . . ?
N8 C15 H15 126.6 . . ?
C15 C16 N7 108.0(2) . . ?
C15 C16 H16 126.0 . . ?
N7 C16 H16 126.0 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C18 N9 107.5(2) . . ?
N10 C18 S5 123.4(2) . . ?
N9 C18 S5 129.0(2) . . ?
C20 C19 N10 106.5(2) . . ?
C20 C19 H19 126.8 . . ?
N10 C19 H19 126.8 . . ?
C19 C20 N9 108.7(2) . . ?
C19 C20 H20 125.6 . . ?
N9 C20 H20 125.6 . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 N11 107.4(2) . . ?
N12 C22 S6 125.0(2) . . ?
N11 C22 S6 127.6(2) . . ?
C24 C23 N12 106.8(2) . . ?
C24 C23 H23 126.6 . . ?
N12 C23 H23 126.6 . . ?
C23 C24 N11 108.2(2) . . ?
C23 C24 H24 125.9 . . ?
N11 C24 H24 125.9 . . ?
N12 C25 H25A 109.5 . . ?
N12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F5 P1 F3 90.98(11) . . ?
F5 P1 F7 90.46(11) . . ?
F3 P1 F7 90.22(11) . . ?
F5 P1 F4 90.51(11) . . ?
F3 P1 F4 89.78(11) . . ?
F7 P1 F4 179.04(12) . . ?
F5 P1 F8 178.81(11) . . ?
F3 P1 F8 90.20(11) . . ?
F7 P1 F8 89.63(10) . . ?
F4 P1 F8 89.41(11) . . ?
F5 P1 F6 89.70(11) . . ?
F3 P1 F6 179.31(12) . . ?
F7 P1 F6 89.86(11) . . ?
F4 P1 F6 90.13(11) . . ?
F8 P1 F6 89.12(10) . . ?
Cl4 C26 Cl3 111.5(2) . . ?
Cl4 C26 H26A 109.3 . . ?
Cl3 C26 H26A 109.3 . . ?
Cl4 C26 H26B 109.3 . . ?
Cl3 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
Cl6 C27 Cl5 111.37(18) . . ?
Cl6 C27 H27A 109.4 . . ?
Cl5 C27 H27A 109.4 . . ?
Cl6 C27 H27B 109.4 . . ?
Cl5 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
Cl8 C28 Cl7 112.6(3) . . ?
Cl8 C28 H28A 109.1 . . ?
Cl7 C28 H28A 109.1 . . ?
Cl8 C28 H28B 109.1 . . ?
Cl7 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
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 S2 2.3771(6) 2_757 ?
Rh1 S2 2.3772(6) . yes
Rh1 S1 2.3831(6) 2_757 ?
Rh1 S1 2.3831(6) . yes
Rh1 S3 2.3837(6) . yes
Rh1 S3 2.3837(6) 2_757 ?
S1 C2 1.726(2) . yes
S2 C6 1.725(3) . yes
S3 C10 1.723(3) . yes
B1 F1 1.397(3) . yes
B1 N1 1.544(3) . yes
B1 N5 1.548(3) . yes
B1 N3 1.551(3) . yes
N1 C2 1.356(3) . ?
N1 C4 1.388(3) . ?
N2 C2 1.350(3) . ?
N2 C3 1.376(3) . ?
N2 C5 1.461(3) . ?
N3 C6 1.353(3) . ?
N3 C8 1.386(3) . ?
N4 C6 1.353(3) . ?
N4 C7 1.380(3) . ?
N4 C9 1.454(3) . ?
N5 C10 1.358(3) . ?
N5 C12 1.384(3) . ?
N6 C10 1.354(3) . ?
N6 C11 1.380(4) . ?
N6 C13 1.458(3) . ?
C3 C4 1.350(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.350(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.350(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N8 1.350(3) . ?
C14 N7 1.353(3) . ?
C14 S4 1.725(3) . yes
Rh2 S4 2.3794(6) 2_676 ?
Rh2 S4 2.3794(6) . yes
Rh2 S6 2.3862(6) . yes
Rh2 S6 2.3863(6) 2_676 ?
Rh2 S5 2.3875(6) 2_676 ?
Rh2 S5 2.3875(6) . yes
S5 C18 1.730(3) . yes
S6 C22 1.730(3) . yes
B2 F2 1.400(3) . yes
B2 N11 1.540(4) . yes
B2 N9 1.543(4) . yes
B2 N7 1.543(4) . yes
N7 C16 1.386(3) . ?
N8 C15 1.381(4) . ?
N8 C17 1.457(4) . ?
N9 C18 1.355(3) . ?
N9 C20 1.380(3) . ?
N10 C18 1.349(3) . ?
N10 C19 1.385(4) . ?
N10 C21 1.456(4) . ?
N11 C22 1.352(3) . ?
N11 C24 1.385(3) . ?
N12 C22 1.349(3) . ?
N12 C23 1.378(4) . ?
N12 C25 1.454(4) . ?
C15 C16 1.351(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.346(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.347(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P1 F5 1.5933(19) . ?
P1 F3 1.5949(19) . ?
P1 F7 1.5988(18) . ?
P1 F4 1.6047(18) . ?
P1 F8 1.6075(19) . ?
P1 F6 1.6093(19) . ?
C26 Cl4 1.757(4) . ?
C26 Cl3 1.768(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 Cl6 1.764(3) . ?
C27 Cl5 1.767(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Cl8 1.730(6) . ?
C28 Cl7 1.787(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
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
S2 Rh1 S1 C2 -87.52(9) 2_757
S2 Rh1 S1 C2 92.48(9) .
S1 Rh1 S1 C2 64(14) 2_757
S3 Rh1 S1 C2 -2.98(9) .
S3 Rh1 S1 C2 177.02(9) 2_757
S2 Rh1 S2 C6 -139(34) 2_757
S1 Rh1 S2 C6 177.23(9) 2_757
S1 Rh1 S2 C6 -2.76(9) .
S3 Rh1 S2 C6 92.79(9) .
S3 Rh1 S2 C6 -87.21(9) 2_757
S2 Rh1 S3 C10 176.24(9) 2_757
S2 Rh1 S3 C10 -3.76(9) .
S1 Rh1 S3 C10 -88.15(9) 2_757
S1 Rh1 S3 C10 91.85(9) .
S3 Rh1 S3 C10 -149(10) 2_757
F1 B1 N1 C2 -150.1(2) .
N5 B1 N1 C2 93.0(3) .
N3 B1 N1 C2 -33.8(3) .
F1 B1 N1 C4 39.0(3) .
N5 B1 N1 C4 -77.9(3) .
N3 B1 N1 C4 155.3(2) .
F1 B1 N3 C6 -149.1(2) .
N1 B1 N3 C6 94.1(3) .
N5 B1 N3 C6 -32.4(3) .
F1 B1 N3 C8 36.0(3) .
N1 B1 N3 C8 -80.8(3) .
N5 B1 N3 C8 152.6(2) .
F1 B1 N5 C10 -149.0(2) .
N1 B1 N5 C10 -32.0(3) .
N3 B1 N5 C10 94.9(3) .
F1 B1 N5 C12 34.3(3) .
N1 B1 N5 C12 151.3(2) .
N3 B1 N5 C12 -81.8(3) .
C3 N2 C2 N1 -0.1(3) .
C5 N2 C2 N1 177.6(2) .
C3 N2 C2 S1 179.47(18) .
C5 N2 C2 S1 -2.9(3) .
C4 N1 C2 N2 -0.5(3) .
B1 N1 C2 N2 -172.2(2) .
C4 N1 C2 S1 -179.99(19) .
B1 N1 C2 S1 8.3(4) .
Rh1 S1 C2 N2 106.0(2) .
Rh1 S1 C2 N1 -74.6(2) .
C2 N2 C3 C4 0.6(3) .
C5 N2 C3 C4 -177.0(2) .
N2 C3 C4 N1 -0.9(3) .
C2 N1 C4 C3 0.9(3) .
B1 N1 C4 C3 173.6(2) .
C8 N3 C6 N4 -1.0(3) .
B1 N3 C6 N4 -176.5(2) .
C8 N3 C6 S2 179.7(2) .
B1 N3 C6 S2 4.3(4) .
C7 N4 C6 N3 0.5(3) .
C9 N4 C6 N3 -178.8(3) .
C7 N4 C6 S2 179.72(19) .
C9 N4 C6 S2 0.4(4) .
Rh1 S2 C6 N3 -71.7(2) .
Rh1 S2 C6 N4 109.2(2) .
C6 N4 C7 C8 0.3(3) .
C9 N4 C7 C8 179.6(3) .
N4 C7 C8 N3 -0.9(3) .
C6 N3 C8 C7 1.3(3) .
B1 N3 C8 C7 177.2(2) .
C11 N6 C10 N5 1.1(3) .
C13 N6 C10 N5 -179.9(2) .
C11 N6 C10 S3 179.55(19) .
C13 N6 C10 S3 -1.4(4) .
C12 N5 C10 N6 -1.3(3) .
B1 N5 C10 N6 -178.4(2) .
C12 N5 C10 S3 -179.6(2) .
B1 N5 C10 S3 3.3(4) .
Rh1 S3 C10 N6 111.6(2) .
Rh1 S3 C10 N5 -70.3(2) .
C10 N6 C11 C12 -0.5(3) .
C13 N6 C11 C12 -179.4(3) .
N6 C11 C12 N5 -0.3(3) .
C10 N5 C12 C11 1.0(3) .
B1 N5 C12 C11 178.4(2) .
N8 C14 S4 Rh2 -112.4(2) .
N7 C14 S4 Rh2 68.5(2) .
S4 Rh2 S4 C14 -16(23) 2_676
S6 Rh2 S4 C14 3.40(10) .
S6 Rh2 S4 C14 -176.60(10) 2_676
S5 Rh2 S4 C14 87.42(10) 2_676
S5 Rh2 S4 C14 -92.58(10) .
S4 Rh2 S5 C18 -175.16(10) 2_676
S4 Rh2 S5 C18 4.84(10) .
S6 Rh2 S5 C18 -91.97(9) .
S6 Rh2 S5 C18 88.03(9) 2_676
S5 Rh2 S5 C18 -20(13) 2_676
S4 Rh2 S6 C22 87.20(9) 2_676
S4 Rh2 S6 C22 -92.80(9) .
S6 Rh2 S6 C22 134(5) 2_676
S5 Rh2 S6 C22 -176.53(9) 2_676
S5 Rh2 S6 C22 3.47(9) .
N8 C14 N7 C16 0.7(3) .
S4 C14 N7 C16 180.0(2) .
N8 C14 N7 B2 179.4(2) .
S4 C14 N7 B2 -1.3(4) .
F2 B2 N7 C14 148.1(3) .
N11 B2 N7 C14 -95.0(3) .
N9 B2 N7 C14 31.3(4) .
F2 B2 N7 C16 -33.3(3) .
N11 B2 N7 C16 83.6(3) .
N9 B2 N7 C16 -150.1(2) .
N7 C14 N8 C15 -0.5(3) .
S4 C14 N8 C15 -179.8(2) .
N7 C14 N8 C17 178.4(3) .
S4 C14 N8 C17 -0.9(4) .
F2 B2 N9 C18 145.0(3) .
N11 B2 N9 C18 29.4(4) .
N7 B2 N9 C18 -98.3(3) .
F2 B2 N9 C20 -35.3(3) .
N11 B2 N9 C20 -151.0(2) .
N7 B2 N9 C20 81.3(3) .
F2 B2 N11 C22 149.9(3) .
N9 B2 N11 C22 -93.9(3) .
N7 B2 N11 C22 32.7(4) .
F2 B2 N11 C24 -40.5(3) .
N9 B2 N11 C24 75.7(3) .
N7 B2 N11 C24 -157.8(2) .
C14 N8 C15 C16 0.0(3) .
C17 N8 C15 C16 -178.8(3) .
N8 C15 C16 N7 0.4(3) .
C14 N7 C16 C15 -0.7(3) .
B2 N7 C16 C15 -179.5(2) .
C19 N10 C18 N9 -0.9(3) .
C21 N10 C18 N9 175.7(3) .
C19 N10 C18 S5 178.8(2) .
C21 N10 C18 S5 -4.6(4) .
C20 N9 C18 N10 1.3(3) .
B2 N9 C18 N10 -179.0(3) .
C20 N9 C18 S5 -178.4(2) .
B2 N9 C18 S5 1.2(4) .
Rh2 S5 C18 N10 -113.0(2) .
Rh2 S5 C18 N9 66.7(2) .
C18 N10 C19 C20 0.2(3) .
C21 N10 C19 C20 -176.4(3) .
N10 C19 C20 N9 0.6(3) .
C18 N9 C20 C19 -1.2(3) .
B2 N9 C20 C19 179.1(3) .
C23 N12 C22 N11 -0.8(3) .
C25 N12 C22 N11 179.0(3) .
C23 N12 C22 S6 178.4(2) .
C25 N12 C22 S6 -1.8(4) .
C24 N11 C22 N12 1.0(3) .
B2 N11 C22 N12 171.5(3) .
C24 N11 C22 S6 -178.1(2) .
B2 N11 C22 S6 -7.7(4) .
Rh2 S6 C22 N12 -104.9(2) .
Rh2 S6 C22 N11 74.2(2) .
C22 N12 C23 C24 0.2(3) .
C25 N12 C23 C24 -179.6(3) .
N12 C23 C24 N11 0.5(3) .
C22 N11 C24 C23 -0.9(3) .
B2 N11 C24 C23 -172.7(3) .
