#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/81/7108129.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_7108129
loop_
_publ_author_name
'Christina Y. Tang'
'Nicholas Phillips'
'Joshua I. Bates'
'Amber L. Thompson'
'Matthias J. Gutmann'
'Simon Aldridge'
_publ_section_title
;
 Dimethylamine borane dehydrogenation chemistry: syntheses, X-ray and
 neutron diffraction studies of 18-electron aminoborane and 14-electron
 aminoboryl complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              8096
_journal_paper_doi               10.1039/c2cc33361a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C44 H57 B N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C76 H69 B2 F24 N5 Rh'
_chemical_formula_weight         1632.90
_chemical_melting_point          ?
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-12-20
_audit_creation_method           CRYSTALS_ver_14.10
_cell_angle_alpha                90
_cell_angle_beta                 93.0899(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7501(1)
_cell_length_b                   14.1549(1)
_cell_length_c                   21.1993(2)
_cell_measurement_reflns_used    8940
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3820.41(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61210
_diffrn_reflns_theta_full        26.972
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         5.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_intense_yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1662.000
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.98
_refine_ls_extinction_coef       400(120)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9614
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0029940
_refine_ls_shift/su_mean         0.0000348
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.12P)² + 5.19P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1930
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1930
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6947
_reflns_number_total             8721
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.50
_oxford_diffrn_Wilson_scale      9.58
_oxford_refine_ls_r_factor_ref   0.0827
_oxford_refine_ls_scale          0.3123(6)
_oxford_reflns_number_all        8721
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 129ct10
_cod_data_source_file            c2cc33361a.txt
_cod_data_source_block           3-XRD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_original_formula_sum        'C76 H69 B2 F24 N5 Rh1'
_cod_database_code               7108129
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.250000(10) 0.15486(2) 0.750000(10) 0.0382 1.0000 Uani S T . . .
C2 C 0.4103(3) 0.1590(2) 0.75344(17) 0.0437 1.0000 Uani . . . . .
N3 N 0.4810(2) 0.1222(2) 0.79659(15) 0.0487 1.0000 Uani . . . . .
C4 C 0.5831(3) 0.1469(4) 0.7830(2) 0.0687 1.0000 Uani . . . . .
C5 C 0.5760(3) 0.1992(4) 0.7308(2) 0.0737 1.0000 Uani . . . . .
N6 N 0.4703(2) 0.2067(3) 0.71305(16) 0.0554 1.0000 Uani . . . . .
C7 C 0.4524(3) 0.0640(3) 0.84872(16) 0.0457 1.0000 Uani . . . . .
C8 C 0.4118(3) 0.1068(3) 0.90102(18) 0.0542 1.0000 Uani . . . . .
C9 C 0.3806(4) 0.0475(3) 0.9489(2) 0.0639 1.0000 Uani . . . . .
C10 C 0.3895(3) -0.0489(3) 0.94598(18) 0.0570 1.0000 Uani . . . . .
C11 C 0.4362(4) -0.0877(3) 0.89451(19) 0.0590 1.0000 Uani . . . . .
C12 C 0.4678(3) -0.0323(3) 0.84480(19) 0.0571 1.0000 Uani . . . . .
C13 C 0.3991(5) 0.2127(3) 0.9058(3) 0.0797 1.0000 Uani . . . . .
C14 C 0.3518(5) -0.1106(4) 0.9986(2) 0.0768 1.0000 Uani . . . . .
C15 C 0.5158(5) -0.0764(4) 0.7884(2) 0.0877 1.0000 Uani . . . . .
C16 C 0.4279(3) 0.2583(3) 0.6586(2) 0.0575 1.0000 Uani . . . . .
C17 C 0.4236(5) 0.2154(4) 0.6013(2) 0.0835 1.0000 Uani . . . . .
C18 C 0.3827(5) 0.2667(4) 0.5492(2) 0.0859 1.0000 Uani . . . . .
C19 C 0.3464(4) 0.3565(4) 0.5548(2) 0.0741 1.0000 Uani . . . . .
C20 C 0.3495(5) 0.3968(4) 0.6140(3) 0.0783 1.0000 Uani . . . . .
C21 C 0.3902(4) 0.3506(3) 0.6675(2) 0.0659 1.0000 Uani . . . . .
C22 C 0.4632(11) 0.1156(7) 0.5930(3) 0.2030 1.0000 Uani . . . . .
C23 C 0.3010(6) 0.4085(5) 0.4966(3) 0.1021 1.0000 Uani . . . . .
C24 C 0.3976(7) 0.3982(5) 0.7315(3) 0.1133 1.0000 Uani . . . . .
B48 B 0.2441(13) 0.0182(6) 0.7354(5) 0.0573 0.5000 Uani . . . 1 -1
N49 N 0.2188(7) -0.0576(5) 0.7734(5) 0.0768 0.5000 Uani . . . 1 -1
C50 C 0.2248(14) -0.1558(7) 0.7579(19) 0.1189 0.5000 Uani . . . 1 -1
C51 C 0.1826(10) -0.0489(10) 0.8369(6) 0.1026 0.5000 Uani . . . 1 -1
B60 B 0.2500 0.3661(4) 0.2500 0.0375 1.0000 Uani S T . . .
C61 C 0.1872(2) 0.4308(2) 0.29993(14) 0.0360 1.0000 Uani . . . . .
C62 C 0.2327(3) 0.5131(2) 0.32592(15) 0.0383 1.0000 Uani . . . . .
C63 C 0.1878(3) 0.5630(2) 0.37420(16) 0.0432 1.0000 Uani . . . . .
C64 C 0.0938(3) 0.5330(3) 0.39779(16) 0.0467 1.0000 Uani . . . . .
C65 C 0.0481(3) 0.4522(3) 0.37296(17) 0.0480 1.0000 Uani . . . . .
C66 C 0.0939(3) 0.4014(3) 0.32537(16) 0.0423 1.0000 Uani . . . . .
C67 C 0.2425(4) 0.6484(3) 0.4018(2) 0.0564 1.0000 Uani . . . . .
F68 F 0.3469(3) 0.6411(3) 0.4051(2) 0.1237 1.0000 Uani . . . . .
F69 F 0.2239(4) 0.6655(3) 0.46024(17) 0.1163 1.0000 Uani . . . . .
F70 F 0.2299(4) 0.7229(2) 0.3668(2) 0.1398 1.0000 Uani . . . . .
C71 C -0.0478(2) 0.4124(3) 0.40110(16) 0.0886 1.0000 Uani D . . . .
F72 F -0.0229(4) 0.3594(4) 0.4526(3) 0.0938 0.647(8) Uani D . P 2 1
F73 F -0.1132(4) 0.4790(4) 0.4203(3) 0.0991 0.647(8) Uani D . P 2 1
F74 F -0.1065(4) 0.3558(5) 0.3619(2) 0.0920 0.647(8) Uani D . P 2 1
C75 C 0.1717(3) 0.3009(2) 0.20407(14) 0.0384 1.0000 Uani . . . . .
C76 C 0.0713(3) 0.3288(3) 0.18234(17) 0.0471 1.0000 Uani . . . . .
C77 C 0.0098(3) 0.2749(3) 0.13950(19) 0.0571 1.0000 Uani . . . . .
C78 C 0.0466(3) 0.1904(3) 0.11661(17) 0.0530 1.0000 Uani . . . . .
C79 C 0.1467(3) 0.1611(2) 0.13652(16) 0.0441 1.0000 Uani . . . . .
C80 C 0.2072(3) 0.2164(2) 0.17895(15) 0.0408 1.0000 Uani . . . . .
C81 C -0.0931(2) 0.3116(2) 0.11571(17) 0.1022 1.0000 Uani D . . . .
F82 F -0.1108(13) 0.3541(12) 0.0604(5) 0.1045 0.236(12) Uani D . P 3 1
F83 F -0.1311(13) 0.3710(11) 0.1591(6) 0.1021 0.236(12) Uani D . P 3 1
F84 F -0.1579(9) 0.2349(7) 0.1144(10) 0.1034 0.236(12) Uani D . P 3 1
C85 C 0.1910(3) 0.0711(3) 0.11349(19) 0.0549 1.0000 Uani . . . . .
F86 F 0.1900(2) 0.00264(18) 0.15620(13) 0.0745 1.0000 Uani . . . . .
F87 F 0.2918(2) 0.0800(2) 0.09932(15) 0.0865 1.0000 Uani . . . . .
F88 F 0.1399(2) 0.0384(2) 0.06175(13) 0.0755 1.0000 Uani . . . . .
F721 F -0.0482(7) 0.3280(5) 0.4268(5) 0.0959 0.353(8) Uani D . P 2 2
F731 F -0.0834(7) 0.4718(6) 0.4451(4) 0.0847 0.353(8) Uani D . P 2 2
F741 F -0.1238(5) 0.4105(9) 0.3538(3) 0.0945 0.353(8) Uani D . P 2 2
F821 F -0.0807(4) 0.3845(4) 0.0746(3) 0.1087 0.764(12) Uani D . P 3 2
F831 F -0.1512(4) 0.3463(4) 0.1613(2) 0.1028 0.764(12) Uani D . P 3 2
F841 F -0.1544(3) 0.2491(4) 0.0844(4) 0.1108 0.764(12) Uani D . P 3 2
H11 H 0.2686 0.1352 0.8128 0.0456 1.0000 Uiso R . . . .
H41 H 0.6440 0.1299 0.8059 0.0819 1.0000 Uiso R . . . .
H51 H 0.6316 0.2265 0.7104 0.0869 1.0000 Uiso R . . . .
H91 H 0.3526 0.0742 0.9844 0.0760 1.0000 Uiso R . . . .
H111 H 0.4464 -0.1531 0.8926 0.0710 1.0000 Uiso R . . . .
H131 H 0.3861 0.2305 0.9486 0.1192 1.0000 Uiso R . . . .
H132 H 0.4626 0.2419 0.8931 0.1189 1.0000 Uiso R . . . .
H133 H 0.3413 0.2322 0.8777 0.1188 1.0000 Uiso R . . . .
H141 H 0.3820 -0.1717 0.9951 0.1149 1.0000 Uiso R . . . .
H142 H 0.3736 -0.0830 1.0386 0.1150 1.0000 Uiso R . . . .
H143 H 0.2764 -0.1158 0.9952 0.1149 1.0000 Uiso R . . . .
H153 H 0.5354 -0.1411 0.7978 0.1310 1.0000 Uiso R . . . .
H152 H 0.5769 -0.0418 0.7767 0.1309 1.0000 Uiso R . . . .
H151 H 0.4638 -0.0769 0.7534 0.1309 1.0000 Uiso R . . . .
H181 H 0.3793 0.2385 0.5103 0.1031 1.0000 Uiso R . . . .
H201 H 0.3244 0.4577 0.6182 0.0939 1.0000 Uiso R . . . .
H221 H 0.4717 0.1033 0.5491 0.3089 1.0000 Uiso R . . . .
H222 H 0.5290 0.1084 0.6162 0.3089 1.0000 Uiso R . . . .
H223 H 0.4133 0.0720 0.6089 0.3089 1.0000 Uiso R . . . .
H231 H 0.3425 0.4642 0.4901 0.1532 1.0000 Uiso R . . . .
H232 H 0.3023 0.3688 0.4596 0.1530 1.0000 Uiso R . . . .
H233 H 0.2298 0.4280 0.5026 0.1531 1.0000 Uiso R . . . .
H241 H 0.3658 0.4604 0.7275 0.1738 1.0000 Uiso R . . . .
H242 H 0.4694 0.4051 0.7465 0.1742 1.0000 Uiso R . . . .
H243 H 0.3604 0.3604 0.7617 0.1741 1.0000 Uiso R . . . .
H481 H 0.2607 0.0001 0.6940 0.0724 0.5000 Uiso R . . 1 -1
H501 H 0.2623 -0.1871 0.7926 0.1820 0.5000 Uiso R . . 1 -1
H502 H 0.2607 -0.1651 0.7195 0.1821 0.5000 Uiso R . . 1 -1
H503 H 0.1549 -0.1815 0.7530 0.1820 0.5000 Uiso R . . 1 -1
H511 H 0.2190 -0.0947 0.8637 0.1570 0.5000 Uiso R . . 1 -1
H512 H 0.1969 0.0139 0.8525 0.1569 0.5000 Uiso R . . 1 -1
H513 H 0.1083 -0.0608 0.8359 0.1570 0.5000 Uiso R . . 1 -1
H621 H 0.2942 0.5354 0.3102 0.0462 1.0000 Uiso R . . . .
H641 H 0.0620 0.5653 0.4298 0.0561 1.0000 Uiso R . . . .
H661 H 0.0609 0.3463 0.3101 0.0499 1.0000 Uiso R . . . .
H761 H 0.0429 0.3849 0.1970 0.0559 1.0000 Uiso R . . . .
H781 H 0.0062 0.1539 0.0877 0.0630 1.0000 Uiso R . . . .
H801 H 0.2743 0.1951 0.1903 0.0491 1.0000 Uiso R . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 4_556 Rh1 H11 4_556 81.4 no
C2 4_556 Rh1 B48 4_556 93.6(5) yes
H11 4_556 Rh1 B48 4_556 87.5 no
C2 4_556 Rh1 C2 . 176.73(19) yes
H11 4_556 Rh1 C2 . 99.3 no
B48 4_556 Rh1 C2 . 89.6(5) yes
C2 4_556 Rh1 B48 . 89.6(5) yes
H11 4_556 Rh1 B48 . 69.1 no
B48 4_556 Rh1 B48 . 18.4(6) yes
C2 . Rh1 B48 . 93.6(5) yes
C2 4_556 Rh1 H11 . 99.3 no
H11 4_556 Rh1 H11 . 156.6 no
B48 4_556 Rh1 H11 . 69.1 no
C2 . Rh1 H11 . 81.4 no
B48 . Rh1 H11 . 87.5 no
Rh1 . C2 N3 . 129.9(3) yes
Rh1 . C2 N6 . 126.0(2) yes
N3 . C2 N6 . 103.9(3) yes
C2 . N3 C4 . 111.0(3) yes
C2 . N3 C7 . 123.5(3) yes
C4 . N3 C7 . 125.4(3) yes
N3 . C4 C5 . 106.8(4) yes
N3 . C4 H41 . 126.4 no
C5 . C4 H41 . 126.8 no
C4 . C5 N6 . 106.9(4) yes
C4 . C5 H51 . 126.6 no
N6 . C5 H51 . 126.5 no
C5 . N6 C2 . 111.3(3) yes
C5 . N6 C16 . 124.9(3) yes
C2 . N6 C16 . 123.8(3) yes
N3 . C7 C8 . 118.9(3) yes
N3 . C7 C12 . 118.4(3) yes
C8 . C7 C12 . 122.7(3) yes
C7 . C8 C9 . 117.0(4) yes
C7 . C8 C13 . 122.1(4) yes
C9 . C8 C13 . 120.9(4) yes
C8 . C9 C10 . 122.6(4) yes
C8 . C9 H91 . 118.9 no
C10 . C9 H91 . 118.5 no
C9 . C10 C11 . 118.1(4) yes
C9 . C10 C14 . 120.6(4) yes
C11 . C10 C14 . 121.3(4) yes
C10 . C11 C12 . 121.9(4) yes
C10 . C11 H111 . 119.5 no
C12 . C11 H111 . 118.6 no
C11 . C12 C7 . 117.6(4) yes
C11 . C12 C15 . 120.9(4) yes
C7 . C12 C15 . 121.5(4) yes
C8 . C13 H131 . 110.2 no
C8 . C13 H132 . 108.2 no
H131 . C13 H132 . 109.9 no
C8 . C13 H133 . 108.9 no
H131 . C13 H133 . 110.1 no
H132 . C13 H133 . 109.5 no
C10 . C14 H141 . 108.7 no
C10 . C14 H142 . 109.2 no
H141 . C14 H142 . 109.8 no
C10 . C14 H143 . 110.2 no
H141 . C14 H143 . 109.4 no
H142 . C14 H143 . 109.7 no
C12 . C15 H153 . 110.0 no
C12 . C15 H152 . 111.1 no
H153 . C15 H152 . 109.3 no
C12 . C15 H151 . 108.7 no
H153 . C15 H151 . 108.0 no
H152 . C15 H151 . 109.6 no
N6 . C16 C17 . 119.0(4) yes
N6 . C16 C21 . 118.5(4) yes
C17 . C16 C21 . 122.5(4) yes
C16 . C17 C18 . 118.1(5) yes
C16 . C17 C22 . 121.6(4) yes
C18 . C17 C22 . 120.2(5) yes
C17 . C18 C19 . 122.0(5) yes
C17 . C18 H181 . 118.9 no
C19 . C18 H181 . 119.1 no
C18 . C19 C20 . 118.3(4) yes
C18 . C19 C23 . 119.8(5) yes
C20 . C19 C23 . 121.9(5) yes
C19 . C20 C21 . 122.8(5) yes
C19 . C20 H201 . 118.8 no
C21 . C20 H201 . 118.4 no
C16 . C21 C20 . 116.3(5) yes
C16 . C21 C24 . 121.9(4) yes
C20 . C21 C24 . 121.7(5) yes
C17 . C22 H221 . 109.8 no
C17 . C22 H222 . 109.2 no
H221 . C22 H222 . 109.9 no
C17 . C22 H223 . 109.0 no
H221 . C22 H223 . 109.7 no
H222 . C22 H223 . 109.3 no
C19 . C23 H231 . 108.8 no
C19 . C23 H232 . 110.7 no
H231 . C23 H232 . 109.0 no
C19 . C23 H233 . 110.5 no
H231 . C23 H233 . 108.3 no
H232 . C23 H233 . 109.4 no
C21 . C24 H241 . 108.7 no
C21 . C24 H242 . 110.8 no
H241 . C24 H242 . 108.8 no
C21 . C24 H243 . 109.6 no
H241 . C24 H243 . 109.8 no
H242 . C24 H243 . 109.2 no
Rh1 . B48 N49 . 132.7(10) yes
Rh1 . B48 H481 . 113.8 no
N49 . B48 H481 . 113.5 no
B48 . N49 C50 . 126.8(16) yes
B48 . N49 C51 . 124.6(9) yes
C50 . N49 C51 . 108.6(16) yes
N49 . C50 H501 . 107.5 no
N49 . C50 H502 . 111.2 no
H501 . C50 H502 . 110.0 no
N49 . C50 H503 . 109.3 no
H501 . C50 H503 . 109.1 no
H502 . C50 H503 . 109.6 no
N49 . C51 H511 . 108.9 no
N49 . C51 H512 . 109.5 no
H511 . C51 H512 . 110.0 no
N49 . C51 H513 . 109.2 no
H511 . C51 H513 . 109.6 no
H512 . C51 H513 . 109.7 no
C61 4_555 B60 C75 4_555 113.20(16) yes
C61 4_555 B60 C61 . 112.1(4) yes
C75 4_555 B60 C61 . 103.53(15) yes
C61 4_555 B60 C75 . 103.53(15) yes
C75 4_555 B60 C75 . 111.6(4) yes
C61 . B60 C75 . 113.20(16) yes
B60 . C61 C62 . 120.8(3) yes
B60 . C61 C66 . 122.6(3) yes
C62 . C61 C66 . 116.1(3) yes
C61 . C62 C63 . 122.2(3) yes
C61 . C62 H621 . 119.0 no
C63 . C62 H621 . 118.8 no
C62 . C63 C64 . 120.4(3) yes
C62 . C63 C67 . 119.7(3) yes
C64 . C63 C67 . 119.9(3) yes
C63 . C64 C65 . 118.2(3) yes
C63 . C64 H641 . 122.1 no
C65 . C64 H641 . 119.7 no
C64 . C65 C66 . 121.4(3) yes
C64 . C65 C71 . 119.9(3) yes
C66 . C65 C71 . 118.5(3) yes
C61 . C66 C65 . 121.6(3) yes
C61 . C66 H661 . 119.5 no
C65 . C66 H661 . 118.9 no
C63 . C67 F68 . 113.6(3) yes
C63 . C67 F69 . 114.7(3) yes
F68 . C67 F69 . 101.4(4) yes
C63 . C67 F70 . 113.1(4) yes
F68 . C67 F70 . 100.7(4) yes
F69 . C67 F70 . 111.9(4) yes
C65 . C71 F72 . 111.7(3) yes
C65 . C71 F73 . 113.1(3) yes
F72 . C71 F73 . 105.61(6) yes
C65 . C71 F74 . 114.5(3) yes
F72 . C71 F74 . 105.52(6) yes
F73 . C71 F74 . 105.72(6) yes
C65 . C71 F721 . 122.0(4) yes
C65 . C71 F731 . 110.6(4) yes
F721 . C71 F731 . 105.65(6) yes
C65 . C71 F741 . 106.2(4) yes
F721 . C71 F741 . 105.68(6) yes
F731 . C71 F741 . 105.63(6) yes
B60 . C75 C76 . 123.7(3) yes
B60 . C75 C80 . 120.6(3) yes
C76 . C75 C80 . 115.4(3) yes
C75 . C76 C77 . 122.3(3) yes
C75 . C76 H761 . 119.9 no
C77 . C76 H761 . 117.8 no
C76 . C77 C78 . 120.8(4) yes
C76 . C77 C81 . 119.3(4) yes
C78 . C77 C81 . 119.8(3) yes
C77 . C78 C79 . 118.5(3) yes
C77 . C78 H781 . 121.5 no
C79 . C78 H781 . 120.0 no
C78 . C79 C80 . 119.8(3) yes
C78 . C79 C85 . 121.1(3) yes
C80 . C79 C85 . 119.1(3) yes
C75 . C80 C79 . 123.2(3) yes
C75 . C80 H801 . 119.7 no
C79 . C80 H801 . 117.1 no
C77 . C81 F82 . 124.6(7) yes
C77 . C81 F83 . 109.3(7) yes
F82 . C81 F83 . 105.63(6) yes
C77 . C81 F84 . 104.7(6) yes
F82 . C81 F84 . 105.64(6) yes
F83 . C81 F84 . 105.62(6) yes
C77 . C81 F821 . 110.6(3) yes
C77 . C81 F831 . 113.4(3) yes
F821 . C81 F831 . 105.65(6) yes
C77 . C81 F841 . 115.1(3) yes
F821 . C81 F841 . 105.61(6) yes
F831 . C81 F841 . 105.68(6) yes
C79 . C85 F86 . 112.6(3) yes
C79 . C85 F87 . 112.2(3) yes
F86 . C85 F87 . 105.4(4) yes
C79 . C85 F88 . 113.1(4) yes
F86 . C85 F88 . 106.7(3) yes
F87 . C85 F88 . 106.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C2 4_556 2.042(4) yes
Rh1 H11 4_556 1.367 no
Rh1 B48 4_556 1.960(9) yes
Rh1 C2 . 2.042(4) yes
Rh1 B48 . 1.960(9) yes
Rh1 H11 . 1.367 no
C2 N3 . 1.353(4) yes
C2 N6 . 1.358(5) yes
N3 C4 . 1.393(5) yes
N3 C7 . 1.441(5) yes
C4 C5 . 1.331(6) yes
C4 H41 . 0.925 no
C5 N6 . 1.384(5) yes
C5 H51 . 0.934 no
N6 C16 . 1.445(5) yes
C7 C8 . 1.388(5) yes
C7 C12 . 1.380(6) yes
C8 C9 . 1.392(6) yes
C8 C13 . 1.513(6) yes
C9 C10 . 1.372(6) yes
C9 H91 . 0.930 no
C10 C11 . 1.384(6) yes
C10 C14 . 1.514(6) yes
C11 C12 . 1.391(6) yes
C11 H111 . 0.936 no
C12 C15 . 1.508(6) yes
C13 H131 . 0.966 no
C13 H132 . 0.960 no
C13 H133 . 0.962 no
C14 H141 . 0.952 no
C14 H142 . 0.961 no
C14 H143 . 0.963 no
C15 H153 . 0.967 no
C15 H152 . 0.964 no
C15 H151 . 0.969 no
C16 C17 . 1.356(7) yes
C16 C21 . 1.408(6) yes
C17 C18 . 1.398(6) yes
C17 C22 . 1.515(8) yes
C18 C19 . 1.361(7) yes
C18 H181 . 0.916 no
C19 C20 . 1.376(8) yes
C19 C23 . 1.525(7) yes
C20 C21 . 1.387(7) yes
C20 H201 . 0.926 no
C21 C24 . 1.512(8) yes
C22 H221 . 0.958 no
C22 H222 . 0.955 no
C22 H223 . 0.960 no
C23 H231 . 0.964 no
C23 H232 . 0.966 no
C23 H233 . 0.963 no
C24 H241 . 0.971 no
C24 H242 . 0.958 no
C24 H243 . 0.976 no
B48 N49 . 1.390(15) yes
B48 H481 . 0.950 no
N49 C50 . 1.431(16) yes
N49 C51 . 1.450(16) yes
C50 H501 . 0.964 no
C50 H502 . 0.964 no
C50 H503 . 0.963 no
C51 H511 . 0.965 no
C51 H512 . 0.962 no
C51 H513 . 0.961 no
B60 C61 4_555 1.641(4) yes
B60 C75 4_555 1.641(4) yes
B60 C61 . 1.641(4) yes
B60 C75 . 1.641(4) yes
C61 C62 . 1.401(5) yes
C61 C66 . 1.395(4) yes
C62 C63 . 1.392(5) yes
C62 H621 . 0.924 no
C63 C64 . 1.390(5) yes
C63 C67 . 1.499(5) yes
C64 C65 . 1.375(6) yes
C64 H641 . 0.929 no
C65 C66 . 1.392(5) yes
C65 C71 . 1.499(4) yes
C66 H661 . 0.936 no
C67 F68 . 1.333(6) yes
C67 F69 . 1.297(5) yes
C67 F70 . 1.294(5) yes
C71 F72 . 1.347(5) yes
C71 F73 . 1.337(5) yes
C71 F74 . 1.351(4) yes
C71 F721 . 1.313(5) yes
C71 F731 . 1.354(5) yes
C71 F741 . 1.356(5) yes
C75 C76 . 1.394(5) yes
C75 C80 . 1.395(5) yes
C76 C77 . 1.395(5) yes
C76 H761 . 0.933 no
C77 C78 . 1.383(6) yes
C77 C81 . 1.474(4) yes
C78 C79 . 1.386(6) yes
C78 H781 . 0.934 no
C79 C80 . 1.393(5) yes
C79 C85 . 1.487(5) yes
C80 H801 . 0.927 no
C81 F82 . 1.326(6) yes
C81 F83 . 1.355(6) yes
C81 F84 . 1.362(6) yes
C81 F821 . 1.365(5) yes
C81 F831 . 1.342(5) yes
C81 F841 . 1.333(4) yes
C85 F86 . 1.326(5) yes
C85 F87 . 1.342(5) yes
C85 F88 . 1.328(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 H151 N49 4_556 143 0.97 2.38 3.211(7) yes
C22 H223 C51 4_556 168 0.96 2.43 3.375(7) yes
C50 H502 C51 4_556 123 0.96 2.18 2.824(7) yes
