#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004397.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_7004397
loop_
_publ_author_name
'Jones, Cameron'
'Mills, David P.'
'Stasch, Andreas'
_publ_section_title
;
 Flexible coordination of bulky amidinates and guanidinates towards
 rhodium(i): conversion of kinetic to thermodymanic isomers
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4799
_journal_page_last               4804
_journal_paper_doi               10.1039/b806542j
_journal_year                    2008
_chemical_formula_sum            'C45 H68 N3 Rh'
_chemical_formula_weight         753.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.2640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3725(5)
_cell_length_b                   17.6352(7)
_cell_length_c                   20.1756(6)
_cell_measurement_temperature    123(2)
_cell_volume                     4035.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 CCD'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55950
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.124
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         11843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0489
_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)+(0.0486P)²+4.6898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                8957
_reflns_number_total             11843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806542j.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.621539(18) 0.303240(12) 0.197131(9) 0.01865(6) Uani 1 1 d . . .
N1 N 0.80034(19) 0.19790(12) 0.08839(10) 0.0179(4) Uani 1 1 d . . .
N2 N 0.85982(18) 0.24757(12) -0.01298(10) 0.0164(4) Uani 1 1 d . . .
N3 N 0.99704(18) 0.18949(12) 0.05985(10) 0.0167(4) Uani 1 1 d . . .
C1 C 0.8830(2) 0.21587(13) 0.04466(11) 0.0149(5) Uani 1 1 d . . .
C2 C 0.7809(2) 0.22156(14) 0.14811(12) 0.0174(5) Uani 1 1 d . . .
C3 C 0.6871(2) 0.18090(15) 0.18027(12) 0.0208(5) Uani 1 1 d . . .
C4 C 0.6702(3) 0.19257(16) 0.24824(13) 0.0248(6) Uani 1 1 d . . .
H4 H 0.6202 0.1596 0.2706 0.030 Uiso 1 1 calc R . .
C5 C 0.7268(3) 0.25244(18) 0.28254(13) 0.0278(6) Uani 1 1 d . . .
H5 H 0.7099 0.2634 0.3269 0.033 Uiso 1 1 calc R . .
C6 C 0.8094(2) 0.29665(17) 0.25090(13) 0.0260(6) Uani 1 1 d . . .
H6 H 0.8485 0.3364 0.2755 0.031 Uiso 1 1 calc R . .
C7 C 0.8368(2) 0.28517(15) 0.18527(13) 0.0215(5) Uani 1 1 d . . .
C8 C 0.6215(2) 0.11814(16) 0.14299(14) 0.0248(6) Uani 1 1 d . . .
H8 H 0.6062 0.1353 0.0959 0.030 Uiso 1 1 calc R . .
C9 C 0.6975(3) 0.04669(18) 0.14223(18) 0.0375(7) Uani 1 1 d . . .
H9A H 0.7710 0.0582 0.1218 0.056 Uiso 1 1 calc R . .
H9B H 0.6544 0.0070 0.1165 0.056 Uiso 1 1 calc R . .
H9C H 0.7157 0.0290 0.1879 0.056 Uiso 1 1 calc R . .
C10 C 0.5022(3) 0.09785(19) 0.16879(16) 0.0352(7) Uani 1 1 d . . .
H10A H 0.5149 0.0714 0.2114 0.053 Uiso 1 1 calc R . .
H10B H 0.4584 0.0648 0.1366 0.053 Uiso 1 1 calc R . .
H10C H 0.4570 0.1443 0.1748 0.053 Uiso 1 1 calc R . .
C11 C 0.9253(3) 0.33643(17) 0.15546(14) 0.0273(6) Uani 1 1 d . . .
H11 H 0.9645 0.3061 0.1215 0.033 Uiso 1 1 calc R . .
C12 C 1.0221(3) 0.3655(2) 0.20570(18) 0.0417(8) Uani 1 1 d . . .
H12A H 0.9880 0.4006 0.2366 0.062 Uiso 1 1 calc R . .
H12B H 1.0825 0.3918 0.1822 0.062 Uiso 1 1 calc R . .
H12C H 1.0581 0.3226 0.2306 0.062 Uiso 1 1 calc R . .
C13 C 0.8640(3) 0.40291(18) 0.11945(16) 0.0340(7) Uani 1 1 d . . .
H13A H 0.8062 0.3838 0.0850 0.051 Uiso 1 1 calc R . .
H13B H 0.9227 0.4340 0.0988 0.051 Uiso 1 1 calc R . .
H13C H 0.8238 0.4337 0.1513 0.051 Uiso 1 1 calc R . .
C14 C 0.7466(2) 0.27333(15) -0.03496(11) 0.0156(5) Uani 1 1 d . . .
C15 C 0.6480(2) 0.22412(15) -0.04667(11) 0.0173(5) Uani 1 1 d . . .
C16 C 0.5408(2) 0.25485(17) -0.07164(13) 0.0228(5) Uani 1 1 d . . .
H16 H 0.4741 0.2226 -0.0783 0.027 Uiso 1 1 calc R . .
C17 C 0.5292(2) 0.33046(18) -0.08682(14) 0.0283(6) Uani 1 1 d . . .
H17 H 0.4546 0.3504 -0.1023 0.034 Uiso 1 1 calc R . .
C18 C 0.6267(2) 0.37740(16) -0.07948(13) 0.0249(6) Uani 1 1 d . . .
H18 H 0.6188 0.4294 -0.0913 0.030 Uiso 1 1 calc R . .
C19 C 0.7361(2) 0.34988(15) -0.05502(12) 0.0197(5) Uani 1 1 d . . .
C20 C 0.6607(2) 0.13898(15) -0.03709(12) 0.0207(5) Uani 1 1 d . . .
H20 H 0.7044 0.1304 0.0071 0.025 Uiso 1 1 calc R . .
C21 C 0.7342(3) 0.10416(16) -0.08990(14) 0.0275(6) Uani 1 1 d . . .
H21A H 0.6916 0.1090 -0.1337 0.041 Uiso 1 1 calc R . .
H21B H 0.7483 0.0504 -0.0799 0.041 Uiso 1 1 calc R . .
H21C H 0.8099 0.1308 -0.0899 0.041 Uiso 1 1 calc R . .
C22 C 0.5439(3) 0.09607(19) -0.03695(15) 0.0331(7) Uani 1 1 d . . .
H22A H 0.4941 0.1199 -0.0053 0.050 Uiso 1 1 calc R . .
H22B H 0.5592 0.0432 -0.0240 0.050 Uiso 1 1 calc R . .
H22C H 0.5034 0.0976 -0.0816 0.050 Uiso 1 1 calc R . .
C23 C 0.8451(2) 0.39993(15) -0.05405(13) 0.0233(5) Uani 1 1 d . . .
H23 H 0.9006 0.3829 -0.0162 0.028 Uiso 1 1 calc R . .
C24 C 0.9070(3) 0.38800(19) -0.11847(15) 0.0321(7) Uani 1 1 d . . .
H24A H 0.9225 0.3338 -0.1244 0.048 Uiso 1 1 calc R . .
H24B H 0.9817 0.4159 -0.1158 0.048 Uiso 1 1 calc R . .
H24C H 0.8562 0.4066 -0.1564 0.048 Uiso 1 1 calc R . .
C25 C 0.8208(3) 0.48415(17) -0.04410(18) 0.0366(7) Uani 1 1 d . . .
H25A H 0.7749 0.5041 -0.0833 0.055 Uiso 1 1 calc R . .
H25B H 0.8957 0.5116 -0.0378 0.055 Uiso 1 1 calc R . .
H25C H 0.7761 0.4908 -0.0048 0.055 Uiso 1 1 calc R . .
C26 C 1.0260(2) 0.14296(14) 0.11947(12) 0.0190(5) Uani 1 1 d . . .
H26 H 0.9575 0.1470 0.1477 0.023 Uiso 1 1 calc R . .
C27 C 1.1338(3) 0.17117(17) 0.16152(13) 0.0255(6) Uani 1 1 d . . .
H27A H 1.1237 0.2254 0.1723 0.031 Uiso 1 1 calc R . .
H27B H 1.2047 0.1662 0.1361 0.031 Uiso 1 1 calc R . .
C28 C 1.1509(3) 0.12508(19) 0.22596(14) 0.0342(7) Uani 1 1 d . . .
H28A H 1.2227 0.1427 0.2522 0.041 Uiso 1 1 calc R . .
H28B H 1.0826 0.1330 0.2529 0.041 Uiso 1 1 calc R . .
C29 C 1.1625(3) 0.04164(18) 0.21044(15) 0.0338(7) Uani 1 1 d . . .
H29A H 1.1694 0.0124 0.2525 0.041 Uiso 1 1 calc R . .
H29B H 1.2353 0.0333 0.1874 0.041 Uiso 1 1 calc R . .
C30 C 1.0568(3) 0.01297(17) 0.16680(15) 0.0310(7) Uani 1 1 d . . .
H30A H 0.9851 0.0163 0.1916 0.037 Uiso 1 1 calc R . .
H30B H 1.0691 -0.0410 0.1556 0.037 Uiso 1 1 calc R . .
C31 C 1.0389(3) 0.05939(15) 0.10271(13) 0.0240(6) Uani 1 1 d . . .
H31A H 1.1073 0.0523 0.0757 0.029 Uiso 1 1 calc R . .
H31B H 0.9673 0.0416 0.0763 0.029 Uiso 1 1 calc R . .
C32 C 1.0894(2) 0.19729(15) 0.01266(12) 0.0196(5) Uani 1 1 d . . .
H32 H 1.1612 0.1727 0.0348 0.024 Uiso 1 1 calc R . .
C33 C 1.1241(2) 0.27984(17) 0.00164(14) 0.0240(6) Uani 1 1 d . . .
H33A H 1.1431 0.3046 0.0452 0.029 Uiso 1 1 calc R . .
H33B H 1.0567 0.3072 -0.0212 0.029 Uiso 1 1 calc R . .
C34 C 1.2306(3) 0.2849(2) -0.04012(16) 0.0355(7) Uani 1 1 d . . .
H34A H 1.2474 0.3388 -0.0494 0.043 Uiso 1 1 calc R . .
H34B H 1.3006 0.2632 -0.0148 0.043 Uiso 1 1 calc R . .
C35 C 1.2077(3) 0.2422(2) -0.10561(15) 0.0415(9) Uani 1 1 d . . .
H35A H 1.1433 0.2674 -0.1330 0.050 Uiso 1 1 calc R . .
H35B H 1.2795 0.2436 -0.1305 0.050 Uiso 1 1 calc R . .
C36 C 1.1742(3) 0.1605(2) -0.09374(15) 0.0353(7) Uani 1 1 d . . .
H36A H 1.2411 0.1341 -0.0694 0.042 Uiso 1 1 calc R . .
H36B H 1.1575 0.1347 -0.1370 0.042 Uiso 1 1 calc R . .
C37 C 1.0657(2) 0.15591(18) -0.05354(13) 0.0263(6) Uani 1 1 d . . .
H37A H 0.9972 0.1793 -0.0790 0.032 Uiso 1 1 calc R . .
H37B H 1.0465 0.1021 -0.0453 0.032 Uiso 1 1 calc R . .
C38 C 0.5603(3) 0.34725(17) 0.10160(13) 0.0265(6) Uani 1 1 d . . .
H38 H 0.6285 0.3252 0.0851 0.032 Uiso 1 1 calc R . .
C39 C 0.4748(3) 0.29944(17) 0.12432(14) 0.0279(6) Uani 1 1 d . . .
H39 H 0.4877 0.2463 0.1233 0.034 Uiso 1 1 calc R . .
C40 C 0.3614(3) 0.3285(2) 0.15079(16) 0.0351(7) Uani 1 1 d . . .
H40A H 0.2964 0.2930 0.1377 0.042 Uiso 1 1 calc R . .
H40B H 0.3413 0.3783 0.1303 0.042 Uiso 1 1 calc R . .
C41 C 0.3713(3) 0.3371(2) 0.22649(16) 0.0368(7) Uani 1 1 d . . .
H41A H 0.3167 0.3774 0.2392 0.044 Uiso 1 1 calc R . .
H41B H 0.3468 0.2890 0.2468 0.044 Uiso 1 1 calc R . .
C42 C 0.4944(3) 0.35647(17) 0.25351(13) 0.0254(6) Uani 1 1 d . . .
H42 H 0.5261 0.3289 0.2911 0.031 Uiso 1 1 calc R . .
C43 C 0.5659(3) 0.41222(16) 0.22743(13) 0.0257(6) Uani 1 1 d . . .
H43 H 0.6444 0.4177 0.2464 0.031 Uiso 1 1 calc R . .
C44 C 0.5241(3) 0.46424(18) 0.17036(15) 0.0319(7) Uani 1 1 d . . .
H44A H 0.5633 0.5141 0.1768 0.038 Uiso 1 1 calc R . .
H44B H 0.4381 0.4724 0.1714 0.038 Uiso 1 1 calc R . .
C45 C 0.5495(3) 0.43294(17) 0.10191(14) 0.0305(6) Uani 1 1 d . . .
H45A H 0.4851 0.4484 0.0689 0.037 Uiso 1 1 calc R . .
H45B H 0.6237 0.4554 0.0883 0.037 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'
N N 0.0061 0.0033 '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
C42 Rh1 C43 38.54(11) . . ?
C42 Rh1 C39 81.61(11) . . ?
C43 Rh1 C39 89.54(11) . . ?
C42 Rh1 C38 97.62(11) . . ?
C43 Rh1 C38 81.23(11) . . ?
C39 Rh1 C38 37.85(12) . . ?
C42 Rh1 C5 96.46(10) . . ?
C43 Rh1 C5 107.30(11) . . ?
C39 Rh1 C5 150.52(12) . . ?
C38 Rh1 C5 165.15(11) . . ?
C42 Rh1 C4 106.92(10) . . ?
C43 Rh1 C4 135.89(10) . . ?
C39 Rh1 C4 116.01(11) . . ?
C38 Rh1 C4 140.85(11) . . ?
C5 Rh1 C4 36.31(11) . . ?
C42 Rh1 C3 136.86(10) . . ?
C43 Rh1 C3 171.77(10) . . ?
C39 Rh1 C3 96.49(10) . . ?
C38 Rh1 C3 106.96(10) . . ?
C5 Rh1 C3 64.91(10) . . ?
C4 Rh1 C3 35.99(9) . . ?
C42 Rh1 C6 114.25(10) . . ?
C43 Rh1 C6 101.17(10) . . ?
C39 Rh1 C6 163.88(10) . . ?
C38 Rh1 C6 131.52(11) . . ?
C5 Rh1 C6 36.06(11) . . ?
C4 Rh1 C6 63.78(11) . . ?
C3 Rh1 C6 74.19(10) . . ?
C42 Rh1 C7 144.98(10) . . ?
C43 Rh1 C7 117.23(10) . . ?
C39 Rh1 C7 130.54(10) . . ?
C38 Rh1 C7 102.43(10) . . ?
C5 Rh1 C7 62.97(10) . . ?
C4 Rh1 C7 74.02(10) . . ?
C3 Rh1 C7 62.53(9) . . ?
C6 Rh1 C7 33.44(9) . . ?
C42 Rh1 C2 168.99(9) . . ?
C43 Rh1 C2 148.26(10) . . ?
C39 Rh1 C2 104.74(10) . . ?
C38 Rh1 C2 92.77(9) . . ?
C5 Rh1 C2 73.54(9) . . ?
C4 Rh1 C2 62.30(9) . . ?
C3 Rh1 C2 34.66(9) . . ?
C6 Rh1 C2 60.13(9) . . ?
C7 Rh1 C2 33.63(8) . . ?
C2 N1 C1 133.5(2) . . ?
C1 N2 C14 122.8(2) . . ?
C1 N3 C26 121.0(2) . . ?
C1 N3 C32 121.57(19) . . ?
C26 N3 C32 116.9(2) . . ?
N2 C1 N1 124.8(2) . . ?
N2 C1 N3 117.7(2) . . ?
N1 C1 N3 116.9(2) . . ?
N1 C2 C7 128.1(2) . . ?
N1 C2 C3 115.3(2) . . ?
C7 C2 C3 116.5(2) . . ?
N1 C2 Rh1 134.85(17) . . ?
C7 C2 Rh1 70.49(14) . . ?
C3 C2 Rh1 63.23(13) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 C8 119.6(2) . . ?
C2 C3 C8 119.0(2) . . ?
C4 C3 Rh1 69.74(15) . . ?
C2 C3 Rh1 82.11(15) . . ?
C8 C3 Rh1 127.30(19) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 Rh1 70.14(16) . . ?
C3 C4 Rh1 74.28(15) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 Rh1 73.55(16) . . ?
C6 C5 Rh1 76.32(16) . . ?
C7 C6 C5 123.5(3) . . ?
C7 C6 Rh1 80.03(16) . . ?
C5 C6 Rh1 67.62(15) . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 C11 119.5(2) . . ?
C2 C7 C11 122.0(2) . . ?
C6 C7 Rh1 66.53(15) . . ?
C2 C7 Rh1 75.88(15) . . ?
C11 C7 Rh1 130.43(19) . . ?
C3 C8 C9 110.6(2) . . ?
C3 C8 C10 114.9(2) . . ?
C9 C8 C10 109.0(2) . . ?
C7 C11 C13 110.9(2) . . ?
C7 C11 C12 113.9(3) . . ?
C13 C11 C12 109.9(3) . . ?
N2 C14 C19 117.1(2) . . ?
N2 C14 C15 123.2(2) . . ?
C19 C14 C15 119.1(2) . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 C20 120.1(2) . . ?
C14 C15 C20 121.0(2) . . ?
C17 C16 C15 121.7(3) . . ?
C16 C17 C18 119.7(3) . . ?
C17 C18 C19 121.2(3) . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C23 120.6(2) . . ?
C14 C19 C23 120.0(2) . . ?
C15 C20 C22 114.5(2) . . ?
C15 C20 C21 111.1(2) . . ?
C22 C20 C21 108.8(2) . . ?
C19 C23 C25 114.3(2) . . ?
C19 C23 C24 109.5(2) . . ?
C25 C23 C24 110.1(2) . . ?
N3 C26 C31 112.2(2) . . ?
N3 C26 C27 113.3(2) . . ?
C31 C26 C27 110.7(2) . . ?
C26 C27 C28 110.2(2) . . ?
C29 C28 C27 110.3(2) . . ?
C28 C29 C30 111.4(3) . . ?
C29 C30 C31 111.1(3) . . ?
C26 C31 C30 109.8(2) . . ?
N3 C32 C37 115.5(2) . . ?
N3 C32 C33 112.7(2) . . ?
C37 C32 C33 111.0(2) . . ?
C32 C33 C34 111.1(2) . . ?
C35 C34 C33 110.9(3) . . ?
C36 C35 C34 111.2(3) . . ?
C35 C36 C37 110.9(3) . . ?
C32 C37 C36 109.9(2) . . ?
C39 C38 C45 123.0(3) . . ?
C39 C38 Rh1 70.90(16) . . ?
C45 C38 Rh1 112.19(19) . . ?
C38 C39 C40 122.9(3) . . ?
C38 C39 Rh1 71.25(16) . . ?
C40 C39 Rh1 112.75(19) . . ?
C39 C40 C41 112.5(2) . . ?
C42 C41 C40 112.4(2) . . ?
C43 C42 C41 125.0(3) . . ?
C43 C42 Rh1 70.85(15) . . ?
C41 C42 Rh1 110.97(19) . . ?
C42 C43 C44 123.3(3) . . ?
C42 C43 Rh1 70.61(16) . . ?
C44 C43 Rh1 114.24(18) . . ?
C43 C44 C45 113.3(2) . . ?
C38 C45 C44 112.5(2) . . ?
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 C42 2.124(3) . ?
Rh1 C43 2.127(3) . ?
Rh1 C39 2.141(3) . ?
Rh1 C38 2.146(3) . ?
Rh1 C5 2.213(3) . ?
Rh1 C4 2.257(3) . ?
Rh1 C3 2.316(3) . ?
Rh1 C6 2.326(3) . ?
Rh1 C7 2.497(3) . ?
Rh1 C2 2.569(2) . ?
N1 C2 1.310(3) . ?
N1 C1 1.373(3) . ?
N2 C1 1.300(3) . ?
N2 C14 1.405(3) . ?
N3 C1 1.390(3) . ?
N3 C26 1.473(3) . ?
N3 C32 1.476(3) . ?
C2 C7 1.467(4) . ?
C2 C3 1.475(4) . ?
C3 C4 1.414(3) . ?
C3 C8 1.504(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.397(4) . ?
C7 C11 1.511(4) . ?
C8 C9 1.528(4) . ?
C8 C10 1.531(4) . ?
C11 C13 1.520(4) . ?
C11 C12 1.529(4) . ?
C14 C19 1.412(4) . ?
C14 C15 1.424(3) . ?
C15 C16 1.393(4) . ?
C15 C20 1.519(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.392(4) . ?
C19 C23 1.520(4) . ?
C20 C22 1.529(4) . ?
C20 C21 1.531(4) . ?
C23 C25 1.527(4) . ?
C23 C24 1.538(4) . ?
C26 C31 1.522(4) . ?
C26 C27 1.522(4) . ?
C27 C28 1.533(4) . ?
C28 C29 1.512(5) . ?
C29 C30 1.523(5) . ?
C30 C31 1.531(4) . ?
C32 C37 1.528(4) . ?
C32 C33 1.529(4) . ?
C33 C34 1.529(4) . ?
C34 C35 1.527(5) . ?
C35 C36 1.513(5) . ?
C36 C37 1.529(4) . ?
C38 C39 1.390(4) . ?
C38 C45 1.516(4) . ?
C39 C40 1.521(4) . ?
C40 C41 1.531(4) . ?
C41 C42 1.504(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.520(4) . ?
C44 C45 1.534(4) . ?
