#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000373.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_7000373
loop_
_publ_author_name
'Dabb, Serin L.'
'Ho, Joanne H. H.'
'Hodgson, Richard'
'Messerle, Barbara A.'
'Wagler, Jörg'
_publ_section_title
;
 Weakly coordinating counter-ions for highly efficient catalysis of
 intramolecular hydroamination
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              634
_journal_paper_doi               10.1039/b814168a
_journal_year                    2009
_chemical_formula_moiety
'C32 H12 B F24, C11 H12 N4 O2 Rh, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C43.5 H25 B Cl F24 N4 O2 Rh'
_chemical_formula_weight         1240.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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
_cell_angle_beta                 113.0720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1291(3)
_cell_length_b                   25.6224(6)
_cell_length_c                   15.3207(4)
_cell_measurement_reflns_used    124517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     4741.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75612
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.861
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0424
_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)+(0.0498P)²+4.2011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                10960
_reflns_number_total             13785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814168a.txt
_cod_data_source_block           rh00502
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C43.50 H25 B Cl F24 N4 O2 Rh'
_cod_database_code               7000373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.466728(13) 0.246922(6) 0.105592(11) 0.02314(5) Uani 1 1 d . . .
O1 O 0.26109(17) 0.23768(10) 0.14480(15) 0.0547(6) Uani 1 1 d . . .
O2 O 0.56338(16) 0.32854(9) 0.25497(14) 0.0502(5) Uani 1 1 d . . .
N1 N 0.60899(14) 0.24933(7) 0.07860(13) 0.0225(3) Uani 1 1 d . . .
N2 N 0.75372(14) 0.21982(7) 0.05620(12) 0.0227(3) Uani 1 1 d . . .
N3 N 0.42569(14) 0.12178(7) -0.08034(12) 0.0228(3) Uani 1 1 d . . .
N4 N 0.41573(14) 0.18938(7) 0.00367(13) 0.0227(3) Uani 1 1 d . . .
C1 C 0.67944(18) 0.29067(9) 0.08551(16) 0.0274(4) Uani 1 1 d . . .
H1 H 0.6672 0.3259 0.0980 0.033 Uiso 1 1 calc R . .
C2 C 0.76886(18) 0.27259(9) 0.07157(15) 0.0270(4) Uani 1 1 d . . .
H2 H 0.8302 0.2925 0.0723 0.032 Uiso 1 1 calc R . .
C3 C 0.65564(15) 0.20711(8) 0.06013(14) 0.0204(4) Uani 1 1 d . . .
C4 C 0.83435(17) 0.18420(9) 0.04380(17) 0.0291(4) Uani 1 1 d . . .
H4A H 0.8538 0.1569 0.0924 0.044 Uiso 1 1 calc R . .
H4B H 0.9011 0.2037 0.0500 0.044 Uiso 1 1 calc R . .
H4C H 0.8021 0.1682 -0.0193 0.044 Uiso 1 1 calc R . .
C5 C 0.60630(16) 0.15345(8) 0.04487(15) 0.0228(4) Uani 1 1 d . . .
H5A H 0.6219 0.1368 0.1071 0.027 Uiso 1 1 calc R . .
H5B H 0.6412 0.1320 0.0104 0.027 Uiso 1 1 calc R . .
C6 C 0.46741(18) 0.07613(8) -0.11344(17) 0.0289(4) Uani 1 1 d . . .
H6A H 0.5358 0.0854 -0.1212 0.043 Uiso 1 1 calc R . .
H6B H 0.4118 0.0645 -0.1745 0.043 Uiso 1 1 calc R . .
H6C H 0.4825 0.0479 -0.0668 0.043 Uiso 1 1 calc R . .
C7 C 0.48341(16) 0.15516(8) -0.01088(14) 0.0210(4) Uani 1 1 d . . .
C8 C 0.31547(17) 0.13550(8) -0.11183(16) 0.0270(4) Uani 1 1 d . . .
H8 H 0.2552 0.1189 -0.1606 0.032 Uiso 1 1 calc R . .
C9 C 0.30972(16) 0.17716(8) -0.05991(16) 0.0259(4) Uani 1 1 d . . .
H9 H 0.2440 0.1951 -0.0660 0.031 Uiso 1 1 calc R . .
C10 C 0.3386(2) 0.24185(11) 0.13014(18) 0.0352(5) Uani 1 1 d . . .
C11 C 0.52354(19) 0.29774(11) 0.19881(17) 0.0354(5) Uani 1 1 d . . .
B1 B 0.13402(17) 0.10146(9) 0.28111(15) 0.0183(4) Uani 1 1 d . . .
C12 C 0.06787(15) 0.15300(8) 0.29478(13) 0.0190(4) Uani 1 1 d . . .
C13 C -0.02785(15) 0.14682(8) 0.31398(14) 0.0214(4) Uani 1 1 d . . .
H13 H -0.0487 0.1127 0.3249 0.026 Uiso 1 1 calc R . .
C14 C -0.09299(16) 0.18891(9) 0.31755(14) 0.0236(4) Uani 1 1 d . . .
C15 C -0.06572(17) 0.23965(9) 0.30338(15) 0.0250(4) Uani 1 1 d . . .
H15 H -0.1093 0.2684 0.3074 0.030 Uiso 1 1 calc R . .
C16 C 0.02767(17) 0.24678(8) 0.28313(14) 0.0226(4) Uani 1 1 d . . .
C17 C 0.09198(15) 0.20442(8) 0.27796(14) 0.0206(4) Uani 1 1 d . . .
H17 H 0.1543 0.2107 0.2625 0.025 Uiso 1 1 calc R . .
C18 C -0.19459(17) 0.17845(9) 0.33721(16) 0.0293(4) Uani 1 1 d . . .
F18A F -0.17177(14) 0.16799(10) 0.42662(11) 0.0652(6) Uani 1 1 d . . .
F18B F -0.25209(12) 0.13791(7) 0.28793(13) 0.0525(5) Uani 1 1 d . . .
F18C F -0.26508(14) 0.21841(8) 0.31369(17) 0.0641(6) Uani 1 1 d . . .
C19 C 0.06106(18) 0.30104(9) 0.26856(15) 0.0267(4) Uani 1 1 d . . .
F19A F -0.02648(13) 0.33370(6) 0.23097(15) 0.0581(5) Uani 1 1 d . . .
F19B F 0.1134(2) 0.30356(6) 0.21217(15) 0.0652(6) Uani 1 1 d . . .
F19C F 0.12358(14) 0.32413(6) 0.35018(11) 0.0476(4) Uani 1 1 d . . .
C20 C 0.25986(15) 0.11422(7) 0.28911(13) 0.0182(3) Uani 1 1 d . . .
C21 C 0.32690(15) 0.15220(8) 0.35087(14) 0.0198(4) Uani 1 1 d . . .
H21 H 0.2971 0.1726 0.3870 0.024 Uiso 1 1 calc R . .
C22 C 0.43573(15) 0.16121(8) 0.36117(14) 0.0202(4) Uani 1 1 d . . .
C23 C 0.48479(15) 0.13105(8) 0.31343(14) 0.0211(4) Uani 1 1 d . . .
H23 H 0.5590 0.1371 0.3206 0.025 Uiso 1 1 calc R . .
C24 C 0.42167(15) 0.09162(8) 0.25464(14) 0.0199(4) Uani 1 1 d . . .
C25 C 0.31136(15) 0.08419(8) 0.24138(14) 0.0201(4) Uani 1 1 d . . .
H25 H 0.2696 0.0579 0.1986 0.024 Uiso 1 1 calc R . .
C26 C 0.49696(17) 0.20556(9) 0.42296(17) 0.0278(4) Uani 1 1 d . . .
F26A F 0.50068(15) 0.20199(8) 0.51099(12) 0.0574(5) Uani 1 1 d . . .
F26B F 0.44709(16) 0.25098(6) 0.39049(17) 0.0671(7) Uani 1 1 d . . .
F26C F 0.60110(11) 0.21022(6) 0.43131(12) 0.0441(4) Uani 1 1 d . . .
C27 C 0.47272(17) 0.05715(9) 0.20384(16) 0.0260(4) Uani 1 1 d . . .
F27A F 0.42862(12) 0.00947(5) 0.18755(11) 0.0346(3) Uani 1 1 d . . .
F27B F 0.45875(14) 0.07588(6) 0.11765(11) 0.0435(4) Uani 1 1 d . . .
F27C F 0.58155(11) 0.05127(7) 0.25084(13) 0.0521(5) Uani 1 1 d . . .
C28 C 0.05299(15) 0.08049(7) 0.17498(13) 0.0174(3) Uani 1 1 d . . .
C29 C 0.05951(15) 0.10035(8) 0.09211(14) 0.0190(4) Uani 1 1 d . . .
H29 H 0.1183 0.1234 0.0974 0.023 Uiso 1 1 calc R . .
C30 C -0.01753(15) 0.08729(7) 0.00225(13) 0.0189(3) Uani 1 1 d . . .
C31 C -0.10502(15) 0.05370(8) -0.00849(14) 0.0206(4) Uani 1 1 d . . .
H31 H -0.1574 0.0446 -0.0697 0.025 Uiso 1 1 calc R . .
C32 C -0.11347(15) 0.03397(7) 0.07266(14) 0.0193(4) Uani 1 1 d . . .
C33 C -0.03576(15) 0.04686(7) 0.16249(13) 0.0184(3) Uani 1 1 d . . .
H33 H -0.0432 0.0324 0.2168 0.022 Uiso 1 1 calc R . .
C34 C -0.01080(17) 0.11066(8) -0.08496(14) 0.0234(4) Uani 1 1 d . . .
F34A F -0.00642(14) 0.07451(6) -0.14646(10) 0.0392(3) Uani 1 1 d . . .
F34B F -0.10017(11) 0.13980(5) -0.13358(9) 0.0315(3) Uani 1 1 d . . .
F34C F 0.07642(12) 0.14193(7) -0.06523(10) 0.0439(4) Uani 1 1 d . . .
C35 C -0.21020(16) 0.00002(8) 0.06171(15) 0.0230(4) Uani 1 1 d . . .
F35A F -0.20215(11) -0.02297(6) 0.14256(9) 0.0328(3) Uani 1 1 d . . .
F35B F -0.22588(11) -0.03837(5) -0.00197(10) 0.0342(3) Uani 1 1 d . . .
F35C F -0.30549(11) 0.02743(6) 0.03070(13) 0.0439(4) Uani 1 1 d . . .
C36 C 0.14973(15) 0.05647(8) 0.36151(13) 0.0206(4) Uani 1 1 d . . .
C37 C 0.17631(16) 0.00503(8) 0.34637(14) 0.0233(4) Uani 1 1 d . . .
H37 H 0.1784 -0.0036 0.2868 0.028 Uiso 1 1 calc R . .
C38 C 0.19962(17) -0.03363(9) 0.41474(15) 0.0266(4) Uani 1 1 d . . .
C39 C 0.19392(19) -0.02296(10) 0.50221(16) 0.0315(5) Uani 1 1 d . . .
H39 H 0.2083 -0.0494 0.5491 0.038 Uiso 1 1 calc R . .
C40 C 0.16691(19) 0.02699(10) 0.51830(15) 0.0303(5) Uani 1 1 d . . .
C41 C 0.14660(17) 0.06625(9) 0.45025(14) 0.0256(4) Uani 1 1 d . . .
H41 H 0.1302 0.1005 0.4646 0.031 Uiso 1 1 calc R . .
C42 C 0.2275(2) -0.08774(9) 0.39500(18) 0.0350(5) Uani 1 1 d . . .
F42A F 0.26196(17) -0.08992(6) 0.32375(13) 0.0537(4) Uani 1 1 d . . .
F42B F 0.14205(15) -0.12013(7) 0.37181(16) 0.0650(6) Uani 1 1 d . . .
F42C F 0.30772(15) -0.10911(7) 0.47068(12) 0.0536(4) Uani 1 1 d . . .
C43 C 0.1599(3) 0.03990(12) 0.61102(18) 0.0437(6) Uani 1 1 d . . .
F43A F 0.07596(18) 0.07137(10) 0.60207(13) 0.0742(6) Uani 1 1 d . . .
F43B F 0.24540(18) 0.06752(12) 0.66799(13) 0.0869(8) Uani 1 1 d . . .
F43C F 0.1507(3) -0.00095(9) 0.65846(17) 0.1199(13) Uani 1 1 d . . .
Cl1 Cl 0.5129(5) 0.9621(4) 0.3980(5) 0.1142(15) Uani 0.23 1 d PD . 1
C1S C 0.521(4) 0.9765(11) 0.5092(18) 0.1142(15) Uani 0.23 1 d PD A 1
H1S1 H 0.5996 0.9759 0.5543 0.137 Uiso 0.23 1 calc PR A 1
H1S2 H 0.4806 0.9498 0.5296 0.137 Uiso 0.23 1 calc PR A 1
Cl2 Cl 0.4662(7) 1.0366(4) 0.5110(7) 0.1142(15) Uani 0.23 1 d PD . 1
Cl3 Cl 0.5465(4) 0.9230(3) 0.4070(4) 0.1142(15) Uani 0.27 1 d PD B 2
C2S C 0.5235(18) 0.9809(8) 0.4369(15) 0.1142(15) Uani 0.27 1 d PD B 2
H2S1 H 0.5836 1.0043 0.4373 0.137 Uiso 0.27 1 calc PR B 2
H2S2 H 0.4533 0.9940 0.3882 0.137 Uiso 0.27 1 calc PR B 2
Cl4 Cl 0.5154(6) 0.9840(3) 0.5393(5) 0.1142(15) Uani 0.27 1 d PD . 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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 Rh1 C10 90.91(11) . . ?
C11 Rh1 N4 175.74(8) . . ?
C10 Rh1 N4 92.98(10) . . ?
C11 Rh1 N1 90.62(9) . . ?
C10 Rh1 N1 177.72(9) . . ?
N4 Rh1 N1 85.43(7) . . ?
C3 N1 C1 106.86(17) . . ?
C3 N1 Rh1 123.18(14) . . ?
C1 N1 Rh1 129.61(14) . . ?
C3 N2 C2 107.81(17) . . ?
C3 N2 C4 127.19(18) . . ?
C2 N2 C4 124.90(17) . . ?
C7 N3 C8 107.67(17) . . ?
C7 N3 C6 127.69(17) . . ?
C8 N3 C6 124.47(18) . . ?
C7 N4 C9 106.66(17) . . ?
C7 N4 Rh1 124.05(14) . . ?
C9 N4 Rh1 129.28(14) . . ?
C2 C1 N1 108.72(19) . . ?
C2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C1 C2 N2 106.72(18) . . ?
C1 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
N1 C3 N2 109.89(18) . . ?
N1 C3 C5 125.01(17) . . ?
N2 C3 C5 125.10(17) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C7 111.37(16) . . ?
C3 C5 H5A 109.4 . . ?
C7 C5 H5A 109.4 . . ?
C3 C5 H5B 109.4 . . ?
C7 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N3 110.26(17) . . ?
N4 C7 C5 124.36(18) . . ?
N3 C7 C5 125.35(18) . . ?
C9 C8 N3 106.76(18) . . ?
C9 C8 H8 126.6 . . ?
N3 C8 H8 126.6 . . ?
C8 C9 N4 108.65(18) . . ?
C8 C9 H9 125.7 . . ?
N4 C9 H9 125.7 . . ?
O1 C10 Rh1 178.6(3) . . ?
O2 C11 Rh1 176.3(2) . . ?
C12 B1 C36 112.80(16) . . ?
C12 B1 C20 113.48(15) . . ?
C36 B1 C20 104.92(15) . . ?
C12 B1 C28 102.69(15) . . ?
C36 B1 C28 110.79(15) . . ?
C20 B1 C28 112.39(15) . . ?
C17 C12 C13 115.37(18) . . ?
C17 C12 B1 124.38(16) . . ?
C13 C12 B1 119.84(17) . . ?
C14 C13 C12 122.30(19) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 121.32(18) . . ?
C15 C14 C18 120.15(19) . . ?
C13 C14 C18 118.5(2) . . ?
C14 C15 C16 117.54(19) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C17 121.10(19) . . ?
C15 C16 C19 119.34(19) . . ?
C17 C16 C19 119.56(19) . . ?
C16 C17 C12 122.33(18) . . ?
C16 C17 H17 118.8 . . ?
C12 C17 H17 118.8 . . ?
F18A C18 F18B 106.3(2) . . ?
F18A C18 F18C 106.9(2) . . ?
F18B C18 F18C 105.48(19) . . ?
F18A C18 C14 112.88(18) . . ?
F18B C18 C14 112.11(18) . . ?
F18C C18 C14 112.7(2) . . ?
F19B C19 F19C 108.0(2) . . ?
F19B C19 F19A 105.6(2) . . ?
F19C C19 F19A 103.42(18) . . ?
F19B C19 C16 113.99(18) . . ?
F19C C19 C16 112.29(18) . . ?
F19A C19 C16 112.77(18) . . ?
C21 C20 C25 115.40(17) . . ?
C21 C20 B1 122.44(16) . . ?
C25 C20 B1 121.88(16) . . ?
C22 C21 C20 122.42(18) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 121.08(18) . . ?
C23 C22 C26 120.83(17) . . ?
C21 C22 C26 118.06(17) . . ?
C22 C23 C24 117.72(17) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C23 C24 C25 120.98(18) . . ?
C23 C24 C27 119.37(17) . . ?
C25 C24 C27 119.64(18) . . ?
C24 C25 C20 122.28(18) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
F26C C26 F26B 107.1(2) . . ?
F26C C26 F26A 106.29(18) . . ?
F26B C26 F26A 104.8(2) . . ?
F26C C26 C22 114.02(17) . . ?
F26B C26 C22 111.33(18) . . ?
F26A C26 C22 112.67(19) . . ?
F27C C27 F27A 107.00(18) . . ?
F27C C27 F27B 105.96(18) . . ?
F27A C27 F27B 105.09(17) . . ?
F27C C27 C24 112.91(18) . . ?
F27A C27 C24 112.81(17) . . ?
F27B C27 C24 112.47(18) . . ?
C33 C28 C29 116.27(17) . . ?
C33 C28 B1 121.12(16) . . ?
C29 C28 B1 122.09(16) . . ?
C30 C29 C28 122.00(17) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 120.75(17) . . ?
C29 C30 C34 120.80(17) . . ?
C31 C30 C34 118.41(17) . . ?
C32 C31 C30 118.14(17) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 120.94(17) . . ?
C31 C32 C35 118.37(17) . . ?
C33 C32 C35 120.66(18) . . ?
C32 C33 C28 121.90(17) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
F34C C34 F34A 107.81(18) . . ?
F34C C34 F34B 106.14(17) . . ?
F34A C34 F34B 105.28(16) . . ?
F34C C34 C30 112.58(17) . . ?
F34A C34 C30 112.65(17) . . ?
F34B C34 C30 111.88(16) . . ?
F35A C35 F35B 106.51(16) . . ?
F35A C35 F35C 106.33(17) . . ?
F35B C35 F35C 105.57(16) . . ?
F35A C35 C32 113.41(16) . . ?
F35B C35 C32 112.93(17) . . ?
F35C C35 C32 111.52(17) . . ?
C41 C36 C37 115.60(19) . . ?
C41 C36 B1 124.14(19) . . ?
C37 C36 B1 120.09(17) . . ?
C38 C37 C36 122.76(19) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 C42 120.6(2) . . ?
C39 C38 C42 119.0(2) . . ?
C40 C39 C38 117.9(2) . . ?
C40 C39 H39 121.0 . . ?
C38 C39 H39 121.0 . . ?
C39 C40 C41 121.5(2) . . ?
C39 C40 C43 119.5(2) . . ?
C41 C40 C43 119.0(2) . . ?
C40 C41 C36 121.8(2) . . ?
C40 C41 H41 119.1 . . ?
C36 C41 H41 119.1 . . ?
F42B C42 F42A 106.0(2) . . ?
F42B C42 F42C 105.7(2) . . ?
F42A C42 F42C 106.7(2) . . ?
F42B C42 C38 112.7(2) . . ?
F42A C42 C38 113.1(2) . . ?
F42C C42 C38 112.1(2) . . ?
F43C C43 F43B 107.5(3) . . ?
F43C C43 F43A 106.9(3) . . ?
F43B C43 F43A 101.4(3) . . ?
F43C C43 C40 113.9(3) . . ?
F43B C43 C40 113.1(2) . . ?
F43A C43 C40 113.2(2) . . ?
Cl1 C1S Cl2 110.4(15) . . ?
Cl1 C1S H1S1 109.6 . . ?
Cl2 C1S H1S1 109.6 . . ?
Cl1 C1S H1S2 109.6 . . ?
Cl2 C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
Cl4 C2S Cl3 114.3(16) . . ?
Cl4 C2S H2S1 108.7 . . ?
Cl3 C2S H2S1 108.7 . . ?
Cl4 C2S H2S2 108.7 . . ?
Cl3 C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
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 C11 1.859(3) . ?
Rh1 C10 1.867(2) . ?
Rh1 N4 2.0594(18) . ?
Rh1 N1 2.0661(17) . ?
O1 C10 1.129(3) . ?
O2 C11 1.133(3) . ?
N1 C3 1.327(2) . ?
N1 C1 1.383(3) . ?
N2 C3 1.352(2) . ?
N2 C2 1.373(3) . ?
N2 C4 1.465(3) . ?
N3 C7 1.344(3) . ?
N3 C8 1.380(3) . ?
N3 C6 1.464(3) . ?
N4 C7 1.328(3) . ?
N4 C9 1.386(3) . ?
C1 C2 1.355(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C5 1.499(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.502(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.351(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
B1 C12 1.639(3) . ?
B1 C36 1.640(3) . ?
B1 C20 1.641(3) . ?
B1 C28 1.646(3) . ?
C12 C17 1.402(3) . ?
C12 C13 1.407(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C18 1.502(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 C19 1.500(3) . ?
C17 H17 0.9500 . ?
C18 F18A 1.310(3) . ?
C18 F18B 1.331(3) . ?
C18 F18C 1.332(3) . ?
C19 F19B 1.299(3) . ?
C19 F19C 1.335(3) . ?
C19 F19A 1.354(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.404(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 C26 1.496(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 C27 1.498(3) . ?
C25 H25 0.9500 . ?
C26 F26C 1.328(2) . ?
C26 F26B 1.332(3) . ?
C26 F26A 1.334(3) . ?
C27 F27C 1.333(2) . ?
C27 F27A 1.333(3) . ?
C27 F27B 1.348(3) . ?
C28 C33 1.401(3) . ?
C28 C29 1.401(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 C34 1.498(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(3) . ?
C32 C35 1.494(3) . ?
C33 H33 0.9500 . ?
C34 F34C 1.332(2) . ?
C34 F34A 1.338(2) . ?
C34 F34B 1.343(2) . ?
C35 F35A 1.338(2) . ?
C35 F35B 1.343(2) . ?
C35 F35C 1.348(2) . ?
C36 C41 1.399(3) . ?
C36 C37 1.406(3) . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(3) . ?
C38 C42 1.495(3) . ?
C39 C40 1.376(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(3) . ?
C40 C43 1.496(3) . ?
C41 H41 0.9500 . ?
C42 F42B 1.327(3) . ?
C42 F42A 1.337(3) . ?
C42 F42C 1.340(3) . ?
C43 F43C 1.307(4) . ?
C43 F43B 1.325(4) . ?
C43 F43A 1.328(4) . ?
Cl1 C1S 1.704(16) . ?
C1S Cl2 1.704(16) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl3 C2S 1.615(13) . ?
C2S Cl4 1.615(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Rh1 N1 C3 140.85(18) . . . . ?
N4 Rh1 N1 C3 -37.53(16) . . . . ?
C11 Rh1 N1 C1 -31.4(2) . . . . ?
N4 Rh1 N1 C1 150.18(19) . . . . ?
C10 Rh1 N4 C7 -144.53(18) . . . . ?
N1 Rh1 N4 C7 33.82(17) . . . . ?
C10 Rh1 N4 C9 33.70(19) . . . . ?
N1 Rh1 N4 C9 -147.95(18) . . . . ?
C3 N1 C1 C2 -0.4(2) . . . . ?
Rh1 N1 C1 C2 172.88(15) . . . . ?
N1 C1 C2 N2 -0.1(2) . . . . ?
C3 N2 C2 C1 0.6(2) . . . . ?
C4 N2 C2 C1 -176.0(2) . . . . ?
C1 N1 C3 N2 0.8(2) . . . . ?
Rh1 N1 C3 N2 -173.03(13) . . . . ?
C1 N1 C3 C5 -178.62(19) . . . . ?
Rh1 N1 C3 C5 7.6(3) . . . . ?
C2 N2 C3 N1 -0.9(2) . . . . ?
C4 N2 C3 N1 175.63(19) . . . . ?
C2 N2 C3 C5 178.52(19) . . . . ?
C4 N2 C3 C5 -5.0(3) . . . . ?
N1 C3 C5 C7 38.8(3) . . . . ?
N2 C3 C5 C7 -140.5(2) . . . . ?
C9 N4 C7 N3 -0.1(2) . . . . ?
Rh1 N4 C7 N3 178.45(13) . . . . ?
C9 N4 C7 C5 -178.41(19) . . . . ?
Rh1 N4 C7 C5 0.2(3) . . . . ?
C8 N3 C7 N4 0.1(2) . . . . ?
C6 N3 C7 N4 -175.25(19) . . . . ?
C8 N3 C7 C5 178.38(19) . . . . ?
C6 N3 C7 C5 3.0(3) . . . . ?
C3 C5 C7 N4 -43.1(3) . . . . ?
C3 C5 C7 N3 138.8(2) . . . . ?
C7 N3 C8 C9 0.0(2) . . . . ?
C6 N3 C8 C9 175.5(2) . . . . ?
N3 C8 C9 N4 0.0(2) . . . . ?
C7 N4 C9 C8 0.1(2) . . . . ?
Rh1 N4 C9 C8 -178.38(15) . . . . ?
C36 B1 C12 C17 143.12(18) . . . . ?
C20 B1 C12 C17 24.0(3) . . . . ?
C28 B1 C12 C17 -97.6(2) . . . . ?
C36 B1 C12 C13 -44.6(2) . . . . ?
C20 B1 C12 C13 -163.78(17) . . . . ?
C28 B1 C12 C13 74.7(2) . . . . ?
C17 C12 C13 C14 -1.0(3) . . . . ?
B1 C12 C13 C14 -173.93(18) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C12 C13 C14 C18 179.16(18) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C18 C14 C15 C16 -178.43(19) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C15 C16 C19 -179.21(19) . . . . ?
C15 C16 C17 C12 -1.5(3) . . . . ?
C19 C16 C17 C12 177.30(18) . . . . ?
C13 C12 C17 C16 2.1(3) . . . . ?
B1 C12 C17 C16 174.68(18) . . . . ?
C15 C14 C18 F18A -104.0(3) . . . . ?
C13 C14 C18 F18A 76.0(3) . . . . ?
C15 C14 C18 F18B 136.1(2) . . . . ?
C13 C14 C18 F18B -43.9(3) . . . . ?
C15 C14 C18 F18C 17.2(3) . . . . ?
C13 C14 C18 F18C -162.8(2) . . . . ?
C15 C16 C19 F19B -151.3(2) . . . . ?
C17 C16 C19 F19B 29.9(3) . . . . ?
C15 C16 C19 F19C 85.4(2) . . . . ?
C17 C16 C19 F19C -93.4(2) . . . . ?
C15 C16 C19 F19A -30.9(3) . . . . ?
C17 C16 C19 F19A 150.3(2) . . . . ?
C12 B1 C20 C21 34.8(2) . . . . ?
C36 B1 C20 C21 -88.7(2) . . . . ?
C28 B1 C20 C21 150.80(18) . . . . ?
C12 B1 C20 C25 -151.64(18) . . . . ?
C36 B1 C20 C25 84.8(2) . . . . ?
C28 B1 C20 C25 -35.7(2) . . . . ?
C25 C20 C21 C22 2.7(3) . . . . ?
B1 C20 C21 C22 176.66(18) . . . . ?
C20 C21 C22 C23 -3.0(3) . . . . ?
C20 C21 C22 C26 175.09(19) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C26 C22 C23 C24 -177.79(19) . . . . ?
C22 C23 C24 C25 2.6(3) . . . . ?
C22 C23 C24 C27 -178.31(19) . . . . ?
C23 C24 C25 C20 -2.8(3) . . . . ?
C27 C24 C25 C20 178.10(19) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
B1 C20 C25 C24 -173.88(18) . . . . ?
C23 C22 C26 F26C -4.1(3) . . . . ?
C21 C22 C26 F26C 177.84(19) . . . . ?
C23 C22 C26 F26B 117.3(2) . . . . ?
C21 C22 C26 F26B -60.8(3) . . . . ?
C23 C22 C26 F26A -125.3(2) . . . . ?
C21 C22 C26 F26A 56.6(3) . . . . ?
C23 C24 C27 F27C 29.4(3) . . . . ?
C25 C24 C27 F27C -151.4(2) . . . . ?
C23 C24 C27 F27A 150.90(19) . . . . ?
C25 C24 C27 F27A -30.0(3) . . . . ?
C23 C24 C27 F27B -90.4(2) . . . . ?
C25 C24 C27 F27B 88.7(2) . . . . ?
C12 B1 C28 C33 -86.3(2) . . . . ?
C36 B1 C28 C33 34.4(2) . . . . ?
C20 B1 C28 C33 151.44(17) . . . . ?
C12 B1 C28 C29 85.1(2) . . . . ?
C36 B1 C28 C29 -154.17(17) . . . . ?
C20 B1 C28 C29 -37.2(2) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
B1 C28 C29 C30 -172.06(17) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C28 C29 C30 C34 177.76(18) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C34 C30 C31 C32 -177.28(18) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 C35 177.05(17) . . . . ?
C31 C32 C33 C28 0.7(3) . . . . ?
C35 C32 C33 C28 -177.09(18) . . . . ?
C29 C28 C33 C32 -0.2(3) . . . . ?
B1 C28 C33 C32 171.71(17) . . . . ?
C29 C30 C34 F34C 2.4(3) . . . . ?
C31 C30 C34 F34C -179.91(18) . . . . ?
C29 C30 C34 F34A 124.6(2) . . . . ?
C31 C30 C34 F34A -57.7(2) . . . . ?
C29 C30 C34 F34B -117.0(2) . . . . ?
C31 C30 C34 F34B 60.6(2) . . . . ?
C31 C32 C35 F35A 170.80(18) . . . . ?
C33 C32 C35 F35A -11.3(3) . . . . ?
C31 C32 C35 F35B 49.5(2) . . . . ?
C33 C32 C35 F35B -132.61(19) . . . . ?
C31 C32 C35 F35C -69.2(2) . . . . ?
C33 C32 C35 F35C 108.7(2) . . . . ?
C12 B1 C36 C41 -22.5(2) . . . . ?
C20 B1 C36 C41 101.5(2) . . . . ?
C28 B1 C36 C41 -136.98(18) . . . . ?
C12 B1 C36 C37 162.52(16) . . . . ?
C20 B1 C36 C37 -73.5(2) . . . . ?
C28 B1 C36 C37 48.0(2) . . . . ?
C41 C36 C37 C38 -0.9(3) . . . . ?
B1 C36 C37 C38 174.50(18) . . . . ?
C36 C37 C38 C39 2.1(3) . . . . ?
C36 C37 C38 C42 -179.95(19) . . . . ?
C37 C38 C39 C40 -1.3(3) . . . . ?
C42 C38 C39 C40 -179.3(2) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C38 C39 C40 C43 179.9(2) . . . . ?
C39 C40 C41 C36 1.8(3) . . . . ?
C43 C40 C41 C36 -178.7(2) . . . . ?
C37 C36 C41 C40 -1.0(3) . . . . ?
B1 C36 C41 C40 -176.19(19) . . . . ?
C37 C38 C42 F42B -99.8(3) . . . . ?
C39 C38 C42 F42B 78.2(3) . . . . ?
C37 C38 C42 F42A 20.5(3) . . . . ?
C39 C38 C42 F42A -161.6(2) . . . . ?
C37 C38 C42 F42C 141.1(2) . . . . ?
C39 C38 C42 F42C -40.9(3) . . . . ?
C39 C40 C43 F43C -17.8(4) . . . . ?
C41 C40 C43 F43C 162.7(3) . . . . ?
C39 C40 C43 F43B 105.3(3) . . . . ?
C41 C40 C43 F43B -74.3(3) . . . . ?
C39 C40 C43 F43A -140.1(3) . . . . ?
C41 C40 C43 F43A 40.4(3) . . . . ?
