#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002515.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_7002515
loop_
_publ_author_name
'Blagg, Robin J.'
'Adams, Christopher J.'
'Charmant, Jonathan P. H.'
'Connelly, Neil G.'
'Haddow, Mairi F.'
'Hamilton, Alex'
'Knight, James'
'Orpen, A. Guy'
'Ridgway, Benjamin M.'
_publ_section_title
;
 A novel route to rhodaboratranes [Rh(CO)(PR3){B(taz)3}]+via the redox
 activation of scorpionate complexes [RhLL′Tt]
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8724
_journal_page_last               8736
_journal_paper_doi               10.1039/b910108j
_journal_year                    2009
_chemical_formula_moiety         'C22 H42 B N12 O P Rh S3, F6 P'
_chemical_formula_sum            'C22 H42 B F6 N12 O P2 Rh S3'
_chemical_formula_weight         876.52
_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                113.91(2)
_cell_angle_beta                 90.917(19)
_cell_angle_gamma                95.449(16)
_cell_formula_units_Z            2
_cell_length_a                   11.254(4)
_cell_length_b                   13.158(3)
_cell_length_c                   13.214(13)
_cell_measurement_reflns_used    315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      2.352
_cell_volume                     1777.5(19)
_computing_cell_refinement       'Bruker SMART V5.628 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART V5.628 (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT V6.41 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_publication_material  'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_structure_refinement  'SHELXL V6.12 (Bruker 2001)'
_computing_structure_solution    'SHELXS V6.12 (Bruker 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20527
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+1.1213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                7531
_reflns_number_total             8130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910108j.txt
_cod_data_source_block           12+
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002515
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 0.670896(14) 0.704465(13) 0.735418(12) 0.01011(6) Uani 1 1 d . . .
S1 S 0.73056(5) 0.58489(5) 0.55523(4) 0.01588(11) Uani 1 1 d . . .
S2 S 0.47980(5) 0.60020(5) 0.70380(4) 0.01556(11) Uani 1 1 d . . .
S3 S 0.86308(5) 0.80452(5) 0.80585(4) 0.01514(11) Uani 1 1 d . . .
P1 P 0.60564(5) 0.84383(5) 0.66988(4) 0.01214(11) Uani 1 1 d . . .
P2 P 0.15116(6) 0.07986(5) 0.73003(5) 0.02040(13) Uani 1 1 d . . .
O1 O 0.59975(16) 0.82144(14) 0.96747(13) 0.0227(4) Uani 1 1 d . . .
N1 N 0.78648(16) 0.49185(15) 0.69408(15) 0.0126(3) Uani 1 1 d . . .
N2 N 0.83818(17) 0.40184(15) 0.69846(16) 0.0163(4) Uani 1 1 d . . .
N3 N 0.82575(17) 0.38971(15) 0.52583(15) 0.0153(4) Uani 1 1 d . . .
N4 N 0.62007(16) 0.52738(15) 0.82354(15) 0.0132(4) Uani 1 1 d . . .
N5 N 0.61592(18) 0.45163(16) 0.87314(15) 0.0165(4) Uani 1 1 d . . .
N6 N 0.43684(17) 0.45118(16) 0.80032(15) 0.0159(4) Uani 1 1 d . . .
N7 N 0.82980(16) 0.64426(15) 0.88505(15) 0.0129(4) Uani 1 1 d . . .
N8 N 0.88321(17) 0.60550(15) 0.95636(15) 0.0154(4) Uani 1 1 d . . .
N9 N 0.98684(17) 0.76018(16) 0.96322(15) 0.0150(4) Uani 1 1 d . . .
N10 N 0.71817(17) 0.91639(16) 0.63900(17) 0.0183(4) Uani 1 1 d . . .
N11 N 0.54357(17) 0.95044(16) 0.76747(15) 0.0164(4) Uani 1 1 d . . .
N12 N 0.49023(17) 0.79611(16) 0.57308(15) 0.0168(4) Uani 1 1 d . . .
F1 F 0.01683(14) 0.06770(13) 0.76547(13) 0.0316(4) Uani 1 1 d . . .
F2 F 0.10269(15) 0.03898(14) 0.60457(12) 0.0319(4) Uani 1 1 d . . .
F3 F 0.28563(14) 0.09381(15) 0.69530(15) 0.0411(4) Uani 1 1 d . . .
F4 F 0.16285(16) -0.04710(13) 0.70957(13) 0.0350(4) Uani 1 1 d . . .
F5 F 0.13875(15) 0.20686(13) 0.75023(15) 0.0378(4) Uani 1 1 d . . .
F6 F 0.19869(17) 0.12081(16) 0.85629(14) 0.0443(5) Uani 1 1 d . . .
B1 B 0.7319(2) 0.5832(2) 0.79207(19) 0.0124(4) Uani 1 1 d . . .
C1 C 0.6261(2) 0.78029(18) 0.88008(19) 0.0160(4) Uani 1 1 d . . .
C2 C 0.78138(19) 0.48550(18) 0.59113(18) 0.0143(4) Uani 1 1 d . . .
C3 C 0.8619(2) 0.34189(19) 0.59563(19) 0.0172(4) Uani 1 1 d . . .
C4 C 0.9228(2) 0.2391(2) 0.5585(2) 0.0242(5) Uani 1 1 d . . .
H4A H 0.9437 0.2234 0.6227 0.036 Uiso 1 1 calc R . .
H4B H 0.9957 0.2496 0.5227 0.036 Uiso 1 1 calc R . .
H4C H 0.8693 0.1761 0.5056 0.036 Uiso 1 1 calc R . .
C5 C 0.8256(2) 0.3443(2) 0.40393(18) 0.0182(5) Uani 1 1 d . . .
H5A H 0.7475 0.3521 0.3739 0.022 Uiso 1 1 calc R . .
H5B H 0.8352 0.2635 0.3748 0.022 Uiso 1 1 calc R . .
C6 C 0.9244(2) 0.4029(2) 0.3642(2) 0.0252(5) Uani 1 1 d . . .
H6A H 0.9185 0.4836 0.3968 0.038 Uiso 1 1 calc R . .
H6B H 0.9164 0.3745 0.2831 0.038 Uiso 1 1 calc R . .
H6C H 1.0022 0.3886 0.3868 0.038 Uiso 1 1 calc R . .
C7 C 0.51213(19) 0.52555(18) 0.77871(17) 0.0134(4) Uani 1 1 d . . .
C8 C 0.5048(2) 0.40802(18) 0.85807(18) 0.0165(4) Uani 1 1 d . . .
C9 C 0.4551(2) 0.3223(2) 0.8970(2) 0.0229(5) Uani 1 1 d . . .
H9A H 0.4332 0.2512 0.8330 0.034 Uiso 1 1 calc R . .
H9B H 0.3839 0.3469 0.9380 0.034 Uiso 1 1 calc R . .
H9C H 0.5153 0.3124 0.9456 0.034 Uiso 1 1 calc R . .
C10 C 0.3079(2) 0.4246(2) 0.7677(2) 0.0229(5) Uani 1 1 d . . .
H10A H 0.2817 0.3475 0.7594 0.027 Uiso 1 1 calc R . .
H10B H 0.2935 0.4279 0.6950 0.027 Uiso 1 1 calc R . .
C11 C 0.2347(2) 0.5056(3) 0.8529(2) 0.0303(6) Uani 1 1 d . . .
H11A H 0.2441 0.4985 0.9236 0.045 Uiso 1 1 calc R . .
H11B H 0.1502 0.4883 0.8268 0.045 Uiso 1 1 calc R . .
H11C H 0.2625 0.5823 0.8634 0.045 Uiso 1 1 calc R . .
C12 C 0.89372(19) 0.73599(18) 0.88833(17) 0.0136(4) Uani 1 1 d . . .
C13 C 0.9766(2) 0.67754(18) 1.00277(18) 0.0155(4) Uani 1 1 d . . .
C14 C 1.0631(2) 0.6730(2) 1.08718(19) 0.0199(5) Uani 1 1 d . . .
H14A H 1.0561 0.7357 1.1586 0.030 Uiso 1 1 calc R . .
H14B H 1.1446 0.6780 1.0633 0.030 Uiso 1 1 calc R . .
H14C H 1.0453 0.6023 1.0951 0.030 Uiso 1 1 calc R . .
C15 C 1.0727(2) 0.8614(2) 1.00007(19) 0.0199(5) Uani 1 1 d . . .
H15A H 1.1168 0.8703 1.0691 0.024 Uiso 1 1 calc R . .
H15B H 1.0283 0.9273 1.0173 0.024 Uiso 1 1 calc R . .
C16 C 1.1613(2) 0.8583(3) 0.9145(2) 0.0318(6) Uani 1 1 d . . .
H16A H 1.2106 0.7972 0.9019 0.048 Uiso 1 1 calc R . .
H16B H 1.2127 0.9295 0.9411 0.048 Uiso 1 1 calc R . .
H16C H 1.1181 0.8461 0.8448 0.048 Uiso 1 1 calc R . .
C17 C 0.8168(2) 0.8599(2) 0.5781(2) 0.0204(5) Uani 1 1 d . . .
H17A H 0.8001 0.8375 0.4985 0.031 Uiso 1 1 calc R . .
H17B H 0.8256 0.7934 0.5924 0.031 Uiso 1 1 calc R . .
H17C H 0.8910 0.9109 0.6026 0.031 Uiso 1 1 calc R . .
C18 C 0.7068(2) 1.0201(2) 0.6260(2) 0.0275(6) Uani 1 1 d . . .
H18A H 0.7778 1.0733 0.6609 0.041 Uiso 1 1 calc R . .
H18B H 0.6354 1.0523 0.6615 0.041 Uiso 1 1 calc R . .
H18C H 0.6997 1.0044 0.5469 0.041 Uiso 1 1 calc R . .
C19 C 0.6214(2) 1.0296(2) 0.8605(2) 0.0228(5) Uani 1 1 d . . .
H19A H 0.5887 1.1018 0.8906 0.034 Uiso 1 1 calc R . .
H19B H 0.7013 1.0393 0.8352 0.034 Uiso 1 1 calc R . .
H19C H 0.6264 1.0012 0.9182 0.034 Uiso 1 1 calc R . .
C20 C 0.4261(2) 0.9250(2) 0.8029(2) 0.0215(5) Uani 1 1 d . . .
H20A H 0.4353 0.8894 0.8544 0.032 Uiso 1 1 calc R . .
H20B H 0.3749 0.8742 0.7380 0.032 Uiso 1 1 calc R . .
H20C H 0.3894 0.9944 0.8400 0.032 Uiso 1 1 calc R . .
C21 C 0.4377(2) 0.8745(2) 0.5366(2) 0.0241(5) Uani 1 1 d . . .
H21A H 0.4865 0.8860 0.4805 0.036 Uiso 1 1 calc R . .
H21B H 0.4353 0.9462 0.6002 0.036 Uiso 1 1 calc R . .
H21C H 0.3563 0.8437 0.5046 0.036 Uiso 1 1 calc R . .
C22 C 0.4970(2) 0.68936(19) 0.47945(19) 0.0200(5) Uani 1 1 d . . .
H22A H 0.4198 0.6645 0.4368 0.030 Uiso 1 1 calc R . .
H22B H 0.5163 0.6336 0.5068 0.030 Uiso 1 1 calc R . .
H22C H 0.5593 0.6982 0.4318 0.030 Uiso 1 1 calc R . .
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'
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'
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
C1 Rh1 B1 86.19(10) . . ?
C1 Rh1 S2 85.47(7) . . ?
B1 Rh1 S2 86.24(7) . . ?
C1 Rh1 S3 84.78(8) . . ?
B1 Rh1 S3 84.58(7) . . ?
S2 Rh1 S3 167.01(2) . . ?
C1 Rh1 S1 172.09(7) . . ?
B1 Rh1 S1 86.19(8) . . ?
S2 Rh1 S1 91.93(3) . . ?
S3 Rh1 S1 96.59(4) . . ?
C1 Rh1 P1 94.36(8) . . ?
B1 Rh1 P1 178.79(7) . . ?
S2 Rh1 P1 94.88(3) . . ?
S3 Rh1 P1 94.40(3) . . ?
S1 Rh1 P1 93.29(6) . . ?
C2 S1 Rh1 97.54(9) . . ?
C7 S2 Rh1 95.93(8) . . ?
C12 S3 Rh1 96.03(8) . . ?
N10 P1 N12 113.40(11) . . ?
N10 P1 N11 99.67(10) . . ?
N12 P1 N11 98.51(10) . . ?
N10 P1 Rh1 113.77(7) . . ?
N12 P1 Rh1 115.22(8) . . ?
N11 P1 Rh1 114.24(9) . . ?
F2 P2 F6 179.51(11) . . ?
F2 P2 F4 89.67(9) . . ?
F6 P2 F4 90.34(10) . . ?
F2 P2 F5 90.14(10) . . ?
F6 P2 F5 89.86(10) . . ?
F4 P2 F5 179.70(11) . . ?
F2 P2 F1 89.83(10) . . ?
F6 P2 F1 89.68(11) . . ?
F4 P2 F1 90.09(9) . . ?
F5 P2 F1 89.69(9) . . ?
F2 P2 F3 90.39(10) . . ?
F6 P2 F3 90.10(11) . . ?
F4 P2 F3 90.64(10) . . ?
F5 P2 F3 89.59(10) . . ?
F1 P2 F3 179.24(10) . . ?
C2 N1 N2 110.73(17) . . ?
C2 N1 B1 123.28(18) . . ?
N2 N1 B1 125.82(18) . . ?
C3 N2 N1 104.73(18) . . ?
C2 N3 C3 106.36(19) . . ?
C2 N3 C5 125.24(19) . . ?
C3 N3 C5 128.26(19) . . ?
C7 N4 N5 110.17(18) . . ?
C7 N4 B1 120.13(18) . . ?
N5 N4 B1 127.70(18) . . ?
C8 N5 N4 104.79(18) . . ?
C7 N6 C8 106.37(18) . . ?
C7 N6 C10 125.35(19) . . ?
C8 N6 C10 128.28(19) . . ?
C12 N7 N8 110.21(17) . . ?
C12 N7 B1 119.45(18) . . ?
N8 N7 B1 128.71(18) . . ?
C13 N8 N7 104.87(18) . . ?
C12 N9 C13 106.29(18) . . ?
C12 N9 C15 124.89(19) . . ?
C13 N9 C15 128.58(19) . . ?
C18 N10 C17 111.33(19) . . ?
C18 N10 P1 123.76(17) . . ?
C17 N10 P1 120.20(16) . . ?
C19 N11 C20 111.6(2) . . ?
C19 N11 P1 117.57(16) . . ?
C20 N11 P1 117.73(16) . . ?
C22 N12 C21 110.56(19) . . ?
C22 N12 P1 117.30(15) . . ?
C21 N12 P1 119.40(16) . . ?
N7 B1 N4 116.14(18) . . ?
N7 B1 N1 108.88(18) . . ?
N4 B1 N1 108.04(17) . . ?
N7 B1 Rh1 108.03(14) . . ?
N4 B1 Rh1 106.92(14) . . ?
N1 B1 Rh1 108.61(15) . . ?
O1 C1 Rh1 176.8(2) . . ?
N1 C2 N3 107.24(19) . . ?
N1 C2 S1 123.96(17) . . ?
N3 C2 S1 128.78(18) . . ?
N2 C3 N3 110.9(2) . . ?
N2 C3 C4 125.1(2) . . ?
N3 C3 C4 123.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 112.43(19) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N6 107.17(19) . . ?
N4 C7 S2 125.31(17) . . ?
N6 C7 S2 127.48(17) . . ?
N5 C8 N6 111.50(19) . . ?
N5 C8 C9 125.2(2) . . ?
N6 C8 C9 123.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 C11 111.6(2) . . ?
N6 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N6 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 N9 107.39(18) . . ?
N7 C12 S3 124.64(16) . . ?
N9 C12 S3 127.91(17) . . ?
N8 C13 N9 111.21(19) . . ?
N8 C13 C14 125.4(2) . . ?
N9 C13 C14 123.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N9 C15 C16 112.9(2) . . ?
N9 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N9 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C18 H18A 109.5 . . ?
N10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.867(3) . ?
Rh1 B1 2.176(2) . ?
Rh1 S2 2.3723(9) . ?
Rh1 S3 2.3830(10) . ?
Rh1 S1 2.4105(19) . ?
Rh1 P1 2.4849(9) . ?
S1 C2 1.702(2) . ?
S2 C7 1.709(2) . ?
S3 C12 1.721(2) . ?
P1 N10 1.669(2) . ?
P1 N12 1.691(2) . ?
P1 N11 1.693(2) . ?
P2 F2 1.590(2) . ?
P2 F6 1.596(2) . ?
P2 F4 1.5994(17) . ?
P2 F5 1.6021(17) . ?
P2 F1 1.6025(17) . ?
P2 F3 1.6038(18) . ?
O1 C1 1.118(3) . ?
N1 C2 1.329(3) . ?
N1 N2 1.389(2) . ?
N1 B1 1.550(3) . ?
N2 C3 1.312(3) . ?
N3 C2 1.354(3) . ?
N3 C3 1.385(3) . ?
N3 C5 1.473(3) . ?
N4 C7 1.337(3) . ?
N4 N5 1.395(3) . ?
N4 B1 1.545(3) . ?
N5 C8 1.303(3) . ?
N6 C7 1.354(3) . ?
N6 C8 1.380(3) . ?
N6 C10 1.475(3) . ?
N7 C12 1.330(3) . ?
N7 N8 1.392(3) . ?
N7 B1 1.535(3) . ?
N8 C13 1.303(3) . ?
N9 C12 1.352(3) . ?
N9 C13 1.381(3) . ?
N9 C15 1.469(3) . ?
N10 C18 1.460(3) . ?
N10 C17 1.460(3) . ?
N11 C19 1.455(3) . ?
N11 C20 1.464(3) . ?
N12 C22 1.457(3) . ?
N12 C21 1.468(3) . ?
C3 C4 1.480(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.486(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.492(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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
B1 Rh1 S1 C2 -0.27(10) . . . . ?
S2 Rh1 S1 C2 -86.37(8) . . . . ?
S3 Rh1 S1 C2 83.82(8) . . . . ?
P1 Rh1 S1 C2 178.63(8) . . . . ?
C1 Rh1 S2 C7 -71.98(11) . . . . ?
B1 Rh1 S2 C7 14.50(10) . . . . ?
S3 Rh1 S2 C7 -30.54(13) . . . . ?
S1 Rh1 S2 C7 100.55(10) . . . . ?
P1 Rh1 S2 C7 -165.98(7) . . . . ?
C1 Rh1 S3 C12 68.64(11) . . . . ?
B1 Rh1 S3 C12 -18.02(10) . . . . ?
S2 Rh1 S3 C12 27.14(13) . . . . ?
S1 Rh1 S3 C12 -103.54(9) . . . . ?
P1 Rh1 S3 C12 162.63(7) . . . . ?
C1 Rh1 P1 N10 111.93(11) . . . . ?
S2 Rh1 P1 N10 -162.25(8) . . . . ?
S3 Rh1 P1 N10 26.85(9) . . . . ?
S1 Rh1 P1 N10 -70.03(8) . . . . ?
C1 Rh1 P1 N12 -114.66(11) . . . . ?
S2 Rh1 P1 N12 -28.85(8) . . . . ?
S3 Rh1 P1 N12 160.25(8) . . . . ?
S1 Rh1 P1 N12 63.37(9) . . . . ?
C1 Rh1 P1 N11 -1.62(10) . . . . ?
S2 Rh1 P1 N11 84.20(8) . . . . ?
S3 Rh1 P1 N11 -86.70(8) . . . . ?
S1 Rh1 P1 N11 176.42(8) . . . . ?
C2 N1 N2 C3 -0.7(2) . . . . ?
B1 N1 N2 C3 174.56(19) . . . . ?
C7 N4 N5 C8 -1.1(2) . . . . ?
B1 N4 N5 C8 -164.8(2) . . . . ?
C12 N7 N8 C13 1.7(2) . . . . ?
B1 N7 N8 C13 166.8(2) . . . . ?
N12 P1 N10 C18 61.7(2) . . . . ?
N11 P1 N10 C18 -42.0(2) . . . . ?
Rh1 P1 N10 C18 -164.01(18) . . . . ?
N12 P1 N10 C17 -91.83(19) . . . . ?
N11 P1 N10 C17 164.44(17) . . . . ?
Rh1 P1 N10 C17 42.4(2) . . . . ?
N10 P1 N11 C19 -53.43(19) . . . . ?
N12 P1 N11 C19 -169.08(18) . . . . ?
Rh1 P1 N11 C19 68.25(19) . . . . ?
N10 P1 N11 C20 168.54(17) . . . . ?
N12 P1 N11 C20 52.88(18) . . . . ?
Rh1 P1 N11 C20 -69.79(17) . . . . ?
N10 P1 N12 C22 86.04(19) . . . . ?
N11 P1 N12 C22 -169.49(17) . . . . ?
Rh1 P1 N12 C22 -47.53(19) . . . . ?
N10 P1 N12 C21 -52.1(2) . . . . ?
N11 P1 N12 C21 52.4(2) . . . . ?
Rh1 P1 N12 C21 174.35(16) . . . . ?
C12 N7 B1 N4 -145.9(2) . . . . ?
N8 N7 B1 N4 50.2(3) . . . . ?
C12 N7 B1 N1 91.9(2) . . . . ?
N8 N7 B1 N1 -72.0(3) . . . . ?
C12 N7 B1 Rh1 -25.8(2) . . . . ?
N8 N7 B1 Rh1 170.22(17) . . . . ?
C7 N4 B1 N7 144.5(2) . . . . ?
N5 N4 B1 N7 -53.2(3) . . . . ?
C7 N4 B1 N1 -92.9(2) . . . . ?
N5 N4 B1 N1 69.4(3) . . . . ?
C7 N4 B1 Rh1 23.9(2) . . . . ?
N5 N4 B1 Rh1 -173.87(16) . . . . ?
C2 N1 B1 N7 -124.6(2) . . . . ?
N2 N1 B1 N7 60.6(3) . . . . ?
C2 N1 B1 N4 108.4(2) . . . . ?
N2 N1 B1 N4 -66.3(2) . . . . ?
C2 N1 B1 Rh1 -7.2(2) . . . . ?
N2 N1 B1 Rh1 178.02(16) . . . . ?
C1 Rh1 B1 N7 -60.80(15) . . . . ?
S2 Rh1 B1 N7 -146.50(14) . . . . ?
S3 Rh1 B1 N7 24.31(13) . . . . ?
S1 Rh1 B1 N7 121.31(14) . . . . ?
C1 Rh1 B1 N4 64.89(15) . . . . ?
S2 Rh1 B1 N4 -20.81(13) . . . . ?
S3 Rh1 B1 N4 150.00(14) . . . . ?
S1 Rh1 B1 N4 -113.00(13) . . . . ?
C1 Rh1 B1 N1 -178.75(15) . . . . ?
S2 Rh1 B1 N1 95.55(14) . . . . ?
S3 Rh1 B1 N1 -93.64(14) . . . . ?
S1 Rh1 B1 N1 3.37(13) . . . . ?
N2 N1 C2 N3 2.0(2) . . . . ?
B1 N1 C2 N3 -173.45(18) . . . . ?
N2 N1 C2 S1 -176.54(15) . . . . ?
B1 N1 C2 S1 8.0(3) . . . . ?
C3 N3 C2 N1 -2.4(2) . . . . ?
C5 N3 C2 N1 173.56(19) . . . . ?
C3 N3 C2 S1 176.06(18) . . . . ?
C5 N3 C2 S1 -8.0(3) . . . . ?
Rh1 S1 C2 N1 -3.9(2) . . . . ?
Rh1 S1 C2 N3 177.92(19) . . . . ?
N1 N2 C3 N3 -0.8(2) . . . . ?
N1 N2 C3 C4 177.2(2) . . . . ?
C2 N3 C3 N2 2.0(3) . . . . ?
C5 N3 C3 N2 -173.8(2) . . . . ?
C2 N3 C3 C4 -176.1(2) . . . . ?
C5 N3 C3 C4 8.2(4) . . . . ?
C2 N3 C5 C6 78.9(3) . . . . ?
C3 N3 C5 C6 -106.1(3) . . . . ?
N5 N4 C7 N6 1.2(2) . . . . ?
B1 N4 C7 N6 166.35(18) . . . . ?
N5 N4 C7 S2 -176.42(15) . . . . ?
B1 N4 C7 S2 -11.3(3) . . . . ?
C8 N6 C7 N4 -0.9(2) . . . . ?
C10 N6 C7 N4 178.7(2) . . . . ?
C8 N6 C7 S2 176.69(17) . . . . ?
C10 N6 C7 S2 -3.7(3) . . . . ?
Rh1 S2 C7 N4 -6.6(2) . . . . ?
Rh1 S2 C7 N6 176.28(19) . . . . ?
N4 N5 C8 N6 0.5(2) . . . . ?
N4 N5 C8 C9 -179.7(2) . . . . ?
C7 N6 C8 N5 0.2(3) . . . . ?
C10 N6 C8 N5 -179.4(2) . . . . ?
C7 N6 C8 C9 -179.6(2) . . . . ?
C10 N6 C8 C9 0.8(4) . . . . ?
C7 N6 C10 C11 -86.0(3) . . . . ?
C8 N6 C10 C11 93.5(3) . . . . ?
N8 N7 C12 N9 -1.7(2) . . . . ?
B1 N7 C12 N9 -168.40(18) . . . . ?
N8 N7 C12 S3 175.70(15) . . . . ?
B1 N7 C12 S3 9.0(3) . . . . ?
C13 N9 C12 N7 1.1(2) . . . . ?
C15 N9 C12 N7 -173.7(2) . . . . ?
C13 N9 C12 S3 -176.22(17) . . . . ?
C15 N9 C12 S3 9.0(3) . . . . ?
Rh1 S3 C12 N7 10.9(2) . . . . ?
Rh1 S3 C12 N9 -172.27(19) . . . . ?
N7 N8 C13 N9 -1.0(2) . . . . ?
N7 N8 C13 C14 179.5(2) . . . . ?
C12 N9 C13 N8 0.0(3) . . . . ?
C15 N9 C13 N8 174.4(2) . . . . ?
C12 N9 C13 C14 179.6(2) . . . . ?
C15 N9 C13 C14 -6.0(4) . . . . ?
C12 N9 C15 C16 -74.9(3) . . . . ?
C13 N9 C15 C16 111.6(3) . . . . ?
