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#$Date: 2021-07-06 12:14:15 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563984.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_1563984
loop_
_publ_author_name
'Zhang, Nan'
'Zhu, Di'
'Herbert, David E.'
'van Leest, Nicolaas P.'
'de Bruin, Bas'
'Budzelaar, Peter H.M.'
_publ_section_title
;
 Reactivity of Rhodium(II) amido/Rhodium(I) aminyl complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              709
_journal_page_last               716
_journal_paper_doi               10.1016/j.ica.2018.06.015
_journal_volume                  482
_journal_year                    2018
_chemical_formula_moiety         'C53 H66 Li N6 Rh'
_chemical_formula_sum            'C53 H66 Li N6 Rh'
_chemical_formula_weight         896.96
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.577(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4157(9)
_cell_length_b                   15.7968(10)
_cell_length_c                   23.1132(14)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.3125
_cell_measurement_theta_min      2.181
_cell_volume                     5228.7(6)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'Bruker D8 QUEST ECO CMOS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            197070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_recrystallization_method pentane
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+4.4912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7492
_reflns_number_total             9724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-482-709.cif
_cod_data_source_block           complex_5b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563984
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.975
_exptl_absorpt_special_details   'SADABS V2014/5 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_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 0.60591(2) 0.28082(2) 0.08096(2) 0.02616(6) Uani 1 1 d . . . . .
N1 N 0.46253(14) 0.26251(12) 0.07460(9) 0.0317(5) Uani 1 1 d . . . . .
N2 N 0.60562(15) 0.34439(12) 0.16032(8) 0.0325(5) Uani 1 1 d . . . . .
N3 N 0.74987(13) 0.29068(12) 0.08366(8) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.769129 0.351464 0.083136 0.034 Uiso 1 1 calc R U . . .
N4 N 0.61110(13) 0.22170(12) 0.00171(7) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.587107 0.162280 -0.001300 0.030 Uiso 1 1 calc R U . . .
N5 N 0.86126(16) 0.13437(16) 0.01451(9) 0.0464(6) Uani 1 1 d . . . . .
H5A H 0.897208 0.148381 0.048104 0.056 Uiso 1 1 calc R U . . .
H5B H 0.828795 0.087462 0.023048 0.056 Uiso 1 1 calc R U . . .
N6 N 0.77486(15) 0.30692(15) -0.07776(9) 0.0405(5) Uani 1 1 d . . . . .
H6A H 0.755488 0.272042 -0.108091 0.049 Uiso 1 1 calc R U . . .
H6B H 0.733762 0.350837 -0.079740 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3026(2) 0.2803(2) 0.10024(15) 0.0620(9) Uani 1 1 d . . . . .
H11A H 0.276371 0.303476 0.062570 0.093 Uiso 1 1 calc R U . . .
H11B H 0.272341 0.306945 0.131436 0.093 Uiso 1 1 calc R U . . .
H11C H 0.291983 0.219016 0.100676 0.093 Uiso 1 1 calc R U . . .
C12 C 0.4065(2) 0.29784(17) 0.10957(12) 0.0424(7) Uani 1 1 d . . . . .
C13 C 0.4377(2) 0.35035(18) 0.15644(12) 0.0465(7) Uani 1 1 d . . . . .
H13 H 0.389620 0.377628 0.174303 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5283(2) 0.36913(16) 0.18121(11) 0.0396(7) Uani 1 1 d . . . . .
C15 C 0.5357(2) 0.41944(18) 0.23775(11) 0.0487(7) Uani 1 1 d . . . . .
H15A H 0.567129 0.385091 0.269437 0.073 Uiso 1 1 calc R U . . .
H15B H 0.472960 0.434413 0.246792 0.073 Uiso 1 1 calc R U . . .
H15C H 0.571713 0.471205 0.233404 0.073 Uiso 1 1 calc R U . . .
C21 C 0.41843(17) 0.20679(16) 0.03015(11) 0.0340(6) Uani 1 1 d . . . . .
C22 C 0.37163(18) 0.23922(19) -0.02166(12) 0.0424(7) Uani 1 1 d . . . . .
C23 C 0.33362(19) 0.1820(2) -0.06400(13) 0.0531(8) Uani 1 1 d . . . . .
H23 H 0.300978 0.203147 -0.099056 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3421(2) 0.0962(2) -0.05639(15) 0.0566(9) Uani 1 1 d . . . . .
H24 H 0.318458 0.058688 -0.086651 0.068 Uiso 1 1 calc R U . . .
C25 C 0.38511(19) 0.0648(2) -0.00455(14) 0.0487(8) Uani 1 1 d . . . . .
H25 H 0.389407 0.005330 0.001127 0.058 Uiso 1 1 calc R U . . .
C26 C 0.42224(18) 0.11867(17) 0.03945(12) 0.0383(6) Uani 1 1 d . . . . .
C27 C 0.3576(2) 0.3324(2) -0.03255(14) 0.0557(8) Uani 1 1 d . . . . .
H27A H 0.382600 0.347930 -0.068775 0.084 Uiso 1 1 calc R U . . .
H27B H 0.390320 0.364378 -0.000070 0.084 Uiso 1 1 calc R U . . .
H27C H 0.290783 0.345539 -0.035900 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4606(2) 0.08161(17) 0.09722(13) 0.0476(7) Uani 1 1 d . . . . .
H28A H 0.413292 0.045229 0.111755 0.071 Uiso 1 1 calc R U . . .
H28B H 0.477066 0.127417 0.125108 0.071 Uiso 1 1 calc R U . . .
H28C H 0.516364 0.048049 0.092438 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6916(2) 0.36486(17) 0.19602(10) 0.0399(7) Uani 1 1 d . . . . .
C32 C 0.73678(19) 0.44163(18) 0.18925(11) 0.0404(6) Uani 1 1 d . . . . .
C33 C 0.8195(2) 0.4596(2) 0.22499(13) 0.0600(9) Uani 1 1 d . . . . .
H33 H 0.850212 0.512033 0.220555 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8571(3) 0.4036(3) 0.26598(15) 0.0820(13) Uani 1 1 d . . . . .
H34 H 0.914092 0.416399 0.289178 0.098 Uiso 1 1 calc R U . . .
C35 C 0.8127(3) 0.3294(3) 0.27346(13) 0.0774(13) Uani 1 1 d . . . . .
H35 H 0.839407 0.290776 0.302167 0.093 Uiso 1 1 calc R U . . .
C36 C 0.7280(3) 0.3078(2) 0.23993(12) 0.0585(9) Uani 1 1 d . . . . .
C37 C 0.6981(2) 0.50743(16) 0.14642(11) 0.0409(6) Uani 1 1 d . . . . .
H37A H 0.732202 0.505778 0.112103 0.061 Uiso 1 1 calc R U . . .
H37B H 0.705062 0.563521 0.164513 0.061 Uiso 1 1 calc R U . . .
H37C H 0.631831 0.496030 0.134633 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6760(3) 0.2295(2) 0.25427(13) 0.0705(11) Uani 1 1 d . . . . .
H38A H 0.615272 0.227900 0.230412 0.106 Uiso 1 1 calc R U . . .
H38B H 0.666512 0.230287 0.295582 0.106 Uiso 1 1 calc R U . . .
H38C H 0.712280 0.179297 0.246169 0.106 Uiso 1 1 calc R U . . .
C41 C 0.81201(17) 0.24460(15) 0.12229(9) 0.0288(5) Uani 1 1 d . . . . .
C42 C 0.90372(18) 0.27325(16) 0.13865(10) 0.0359(6) Uani 1 1 d . . . . .
C43 C 0.9647(2) 0.22512(19) 0.17574(12) 0.0484(7) Uani 1 1 d . . . . .
H43 H 1.026238 0.245409 0.186571 0.058 Uiso 1 1 calc R U . . .
C44 C 0.9386(2) 0.14859(19) 0.19742(12) 0.0512(8) Uani 1 1 d . . . . .
H44 H 0.980982 0.116802 0.223398 0.061 Uiso 1 1 calc R U . . .
C45 C 0.8502(2) 0.11937(17) 0.18071(11) 0.0458(7) Uani 1 1 d . . . . .
H45 H 0.832069 0.066302 0.195155 0.055 Uiso 1 1 calc R U . . .
C46 C 0.78596(19) 0.16479(16) 0.14326(10) 0.0338(6) Uani 1 1 d . . . . .
C47 C 0.9355(2) 0.35599(18) 0.11527(13) 0.0482(7) Uani 1 1 d . . . . .
H47A H 1.002183 0.363894 0.127751 0.072 Uiso 1 1 calc R U . . .
H47B H 0.900093 0.402546 0.130207 0.072 Uiso 1 1 calc R U . . .
H47C H 0.924768 0.355391 0.072627 0.072 Uiso 1 1 calc R U . . .
C48 C 0.6925(2) 0.12697(17) 0.12577(12) 0.0428(7) Uani 1 1 d . . . . .
H48A H 0.687322 0.111016 0.084549 0.064 Uiso 1 1 calc R U . . .
H48B H 0.643905 0.168398 0.131770 0.064 Uiso 1 1 calc R U . . .
H48C H 0.684658 0.076577 0.149454 0.064 Uiso 1 1 calc R U . . .
C51 C 0.58153(15) 0.27506(15) -0.04519(9) 0.0254(5) Uani 1 1 d . . . . .
C52 C 0.56250(16) 0.24579(16) -0.10301(10) 0.0278(5) Uani 1 1 d . . . . .
C53 C 0.54342(18) 0.30477(17) -0.14724(11) 0.0370(6) Uani 1 1 d . . . . .
H53 H 0.528643 0.285871 -0.186227 0.044 Uiso 1 1 calc R U . . .
C54 C 0.54557(19) 0.39088(18) -0.13546(12) 0.0437(7) Uani 1 1 d . . . . .
H54 H 0.535015 0.430565 -0.166389 0.052 Uiso 1 1 calc R U . . .
C55 C 0.56319(18) 0.41888(17) -0.07838(11) 0.0380(6) Uani 1 1 d . . . . .
H55 H 0.564744 0.477862 -0.070297 0.046 Uiso 1 1 calc R U . . .
C56 C 0.57851(17) 0.36133(16) -0.03312(10) 0.0315(6) Uani 1 1 d . . . . .
C57 C 0.56504(18) 0.15302(16) -0.11542(11) 0.0362(6) Uani 1 1 d . . . . .
H57A H 0.626589 0.130360 -0.100860 0.054 Uiso 1 1 calc R U . . .
H57B H 0.553243 0.143666 -0.157540 0.054 Uiso 1 1 calc R U . . .
H57C H 0.516939 0.124214 -0.096013 0.054 Uiso 1 1 calc R U . . .
C58 C 0.59062(19) 0.38581(16) 0.03090(11) 0.0367(6) Uani 1 1 d . . . . .
H58A H 0.535345 0.418088 0.040186 0.044 Uiso 1 1 calc R U . . .
H58B H 0.646280 0.422437 0.039163 0.044 Uiso 1 1 calc R U . . .
C61 C 0.92671(18) 0.10413(17) -0.02338(10) 0.0362(6) Uani 1 1 d . . . . .
C62 C 0.90241(19) 0.03595(18) -0.06024(12) 0.0408(7) Uani 1 1 d . . . . .
C63 C 0.9663(2) 0.00906(19) -0.09732(12) 0.0464(7) Uani 1 1 d . . . . .
H63 H 0.951337 -0.037887 -0.122348 0.056 Uiso 1 1 calc R U . . .
C64 C 1.0501(2) 0.0493(2) -0.09820(12) 0.0503(8) Uani 1 1 d . . . . .
H64 H 1.092952 0.030250 -0.123699 0.060 Uiso 1 1 calc R U . . .
C65 C 1.0722(2) 0.1171(2) -0.06227(13) 0.0484(7) Uani 1 1 d . . . . .
H65 H 1.130250 0.145116 -0.063527 0.058 Uiso 1 1 calc R U . . .
C66 C 1.01130(19) 0.14559(18) -0.02399(12) 0.0427(7) Uani 1 1 d . . . . .
C67 C 0.8097(2) -0.0079(2) -0.06066(16) 0.0621(9) Uani 1 1 d . . . . .
H67A H 0.804927 -0.053154 -0.089855 0.093 Uiso 1 1 calc R U . . .
H67B H 0.759270 0.033055 -0.070265 0.093 Uiso 1 1 calc R U . . .
H67C H 0.804657 -0.032187 -0.022135 0.093 Uiso 1 1 calc R U . . .
C68 C 1.0374(3) 0.2197(2) 0.01541(16) 0.0684(10) Uani 1 1 d . . . . .
H68A H 0.990992 0.264747 0.007452 0.103 Uiso 1 1 calc R U . . .
H68B H 1.099026 0.240843 0.008350 0.103 Uiso 1 1 calc R U . . .
H68C H 1.039254 0.201720 0.056114 0.103 Uiso 1 1 calc R U . . .
C71 C 0.86136(19) 0.34136(19) -0.08984(13) 0.0457(7) Uani 1 1 d . . . . .
C72 C 0.9173(2) 0.2965(2) -0.12416(15) 0.0615(9) Uani 1 1 d . . . . .
C73 C 1.0055(3) 0.3304(4) -0.1296(2) 0.1027(17) Uani 1 1 d . . . . .
H73 H 1.046303 0.300737 -0.151966 0.123 Uiso 1 1 calc R U . . .
C74 C 1.0346(3) 0.4051(4) -0.1038(3) 0.120(2) Uani 1 1 d . . . . .
H74 H 1.095594 0.425898 -0.107319 0.144 Uiso 1 1 calc R U . . .
C75 C 0.9760(3) 0.4497(3) -0.0730(2) 0.0969(15) Uani 1 1 d . . . . .
H75 H 0.995828 0.502749 -0.056626 0.116 Uiso 1 1 calc R U . . .
C76 C 0.8890(2) 0.4197(2) -0.06516(15) 0.0586(9) Uani 1 1 d . . . . .
C77 C 0.8833(3) 0.2176(3) -0.15490(16) 0.0800(12) Uani 1 1 d . . . . .
H77A H 0.829161 0.230732 -0.183116 0.120 Uiso 1 1 calc R U . . .
H77B H 0.865093 0.176463 -0.126487 0.120 Uiso 1 1 calc R U . . .
H77C H 0.933112 0.193557 -0.175307 0.120 Uiso 1 1 calc R U . . .
C78 C 0.8236(3) 0.4710(2) -0.03295(17) 0.0715(10) Uani 1 1 d . . . . .
H78A H 0.855112 0.522801 -0.017988 0.107 Uiso 1 1 calc R U . . .
H78B H 0.805054 0.437687 -0.000393 0.107 Uiso 1 1 calc R U . . .
H78C H 0.768020 0.485826 -0.059475 0.107 Uiso 1 1 calc R U . . .
Li1 Li 0.7546(3) 0.2361(3) 0.00232(17) 0.0320(9) 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'
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'
Li Li -0.0003 0.0001 '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
C58 Rh1 N4 82.87(9) . .
C58 Rh1 N3 89.93(9) . .
N4 Rh1 N3 85.58(7) . .
C58 Rh1 N1 91.80(10) . .
N4 Rh1 N1 90.64(7) . .
N3 Rh1 N1 175.62(8) . .
C58 Rh1 N2 95.57(9) . .
N4 Rh1 N2 177.36(8) . .
N3 Rh1 N2 92.30(8) . .
N1 Rh1 N2 91.54(8) . .
C58 Rh1 Li1 83.50(10) . .
N4 Rh1 Li1 42.84(9) . .
N3 Rh1 Li1 42.79(9) . .
N1 Rh1 Li1 133.48(9) . .
N2 Rh1 Li1 134.96(10) . .
C12 N1 C21 116.1(2) . .
C12 N1 Rh1 124.60(18) . .
C21 N1 Rh1 119.28(14) . .
C14 N2 C31 115.4(2) . .
C14 N2 Rh1 123.23(18) . .
C31 N2 Rh1 121.37(15) . .
C41 N3 Rh1 123.14(15) . .
C41 N3 Li1 106.12(18) . .
Rh1 N3 Li1 94.46(13) . .
C41 N3 H3 110.5 . .
Rh1 N3 H3 110.5 . .
Li1 N3 H3 110.5 . .
C51 N4 Rh1 112.07(14) . .
C51 N4 Li1 98.84(17) . .
Rh1 N4 Li1 94.68(13) . .
C51 N4 H4 116.0 . .
Rh1 N4 H4 116.0 . .
Li1 N4 H4 116.0 . .
C61 N5 Li1 130.95(19) . .
C61 N5 H5A 104.5 . .
Li1 N5 H5A 104.5 . .
C61 N5 H5B 104.5 . .
Li1 N5 H5B 104.5 . .
H5A N5 H5B 105.7 . .
C71 N6 Li1 124.3(2) . .
C71 N6 H6A 106.3 . .
Li1 N6 H6A 106.3 . .
C71 N6 H6B 106.3 . .
Li1 N6 H6B 106.3 . .
H6A N6 H6B 106.4 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C13 123.8(3) . .
N1 C12 C11 119.8(3) . .
C13 C12 C11 116.4(2) . .
C14 C13 C12 130.3(3) . .
C14 C13 H13 114.8 . .
C12 C13 H13 114.8 . .
N2 C14 C13 125.1(2) . .
N2 C14 C15 119.2(3) . .
C13 C14 C15 115.7(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 C26 119.9(3) . .
C22 C21 N1 121.0(2) . .
C26 C21 N1 119.2(2) . .
C23 C22 C21 118.3(3) . .
C23 C22 C27 118.8(3) . .
C21 C22 C27 122.9(3) . .
C24 C23 C22 121.9(3) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C24 C25 C26 121.0(3) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 119.3(3) . .
C25 C26 C28 119.0(3) . .
C21 C26 C28 121.6(2) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C32 C31 C36 119.7(3) . .
C32 C31 N2 120.8(2) . .
C36 C31 N2 119.4(3) . .
C31 C32 C33 119.2(3) . .
C31 C32 C37 122.3(2) . .
C33 C32 C37 118.5(3) . .
C34 C33 C32 121.5(4) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C33 119.6(4) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 122.0(3) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C31 117.9(3) . .
C35 C36 C38 120.0(3) . .
C31 C36 C38 122.0(3) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N3 C41 C42 121.2(2) . .
N3 C41 C46 120.5(2) . .
C42 C41 C46 118.2(2) . .
C43 C42 C41 120.0(2) . .
C43 C42 C47 120.2(2) . .
C41 C42 C47 119.8(2) . .
C44 C43 C42 121.8(3) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C45 C44 C43 118.5(3) . .
C45 C44 H44 120.7 . .
C43 C44 H44 120.7 . .
C44 C45 C46 122.2(3) . .
C44 C45 H45 118.9 . .
C46 C45 H45 118.9 . .
C45 C46 C41 119.2(2) . .
C45 C46 C48 118.7(2) . .
C41 C46 C48 122.1(2) . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C56 C51 N4 116.6(2) . .
C56 C51 C52 120.2(2) . .
N4 C51 C52 123.0(2) . .
C56 C51 Li1 101.05(17) . .
N4 C51 Li1 50.06(13) . .
C52 C51 Li1 112.56(17) . .
C53 C52 C51 118.6(2) . .
C53 C52 C57 121.6(2) . .
C51 C52 C57 119.8(2) . .
C54 C53 C52 121.1(2) . .
C54 C53 H53 119.5 . .
C52 C53 H53 119.5 . .
C53 C54 C55 119.8(2) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C56 C55 C54 120.3(2) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C55 C56 C51 119.8(2) . .
C55 C56 C58 124.0(2) . .
C51 C56 C58 116.2(2) . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 Rh1 109.98(17) . .
C56 C58 H58A 109.7 . .
Rh1 C58 H58A 109.7 . .
C56 C58 H58B 109.7 . .
Rh1 C58 H58B 109.7 . .
H58A C58 H58B 108.2 . .
C66 C61 C62 121.3(2) . .
C66 C61 N5 119.2(3) . .
C62 C61 N5 119.5(2) . .
C61 C62 C63 118.3(3) . .
C61 C62 C67 121.4(3) . .
C63 C62 C67 120.3(3) . .
C64 C63 C62 121.0(3) . .
C64 C63 H63 119.5 . .
C62 C63 H63 119.5 . .
C63 C64 C65 119.9(3) . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C64 C65 C66 121.2(3) . .
C64 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
C61 C66 C65 118.3(3) . .
C61 C66 C68 121.4(3) . .
C65 C66 C68 120.3(3) . .
C62 C67 H67A 109.5 . .
C62 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C62 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C72 C71 C76 121.8(3) . .
C72 C71 N6 119.9(3) . .
C76 C71 N6 118.3(3) . .
C71 C72 C73 116.7(4) . .
C71 C72 C77 121.2(3) . .
C73 C72 C77 122.1(4) . .
C74 C73 C72 121.9(4) . .
C74 C73 H73 119.0 . .
C72 C73 H73 119.0 . .
C75 C74 C73 119.8(4) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
C74 C75 C76 121.5(5) . .
C74 C75 H75 119.3 . .
C76 C75 H75 119.3 . .
C75 C76 C71 118.2(4) . .
C75 C76 C78 121.0(4) . .
C71 C76 C78 120.8(3) . .
C72 C77 H77A 109.5 . .
C72 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C72 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N3 Li1 N4 85.18(16) . .
N3 Li1 N6 124.7(2) . .
N4 Li1 N6 106.06(18) . .
N3 Li1 N5 106.24(19) . .
N4 Li1 N5 126.6(2) . .
N6 Li1 N5 108.45(18) . .
N3 Li1 C51 98.64(17) . .
N4 Li1 C51 31.09(9) . .
N6 Li1 C51 75.34(14) . .
N5 Li1 C51 144.8(2) . .
N3 Li1 Rh1 42.75(9) . .
N4 Li1 Rh1 42.48(9) . .
N6 Li1 Rh1 123.47(17) . .
N5 Li1 Rh1 128.05(17) . .
C51 Li1 Rh1 60.39(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C58 2.020(2) .
Rh1 N4 2.0649(18) .
Rh1 N3 2.0748(19) .
Rh1 N1 2.076(2) .
Rh1 N2 2.0917(19) .
Rh1 Li1 3.048(4) .
N1 C12 1.329(3) .
N1 C21 1.444(3) .
N2 C14 1.324(3) .
N2 C31 1.445(3) .
N3 C41 1.395(3) .
N3 Li1 2.077(4) .
N3 H3 1.0000 .
N4 C51 1.400(3) .
N4 Li1 2.079(4) .
N4 H4 1.0000 .
N5 C61 1.440(3) .
N5 Li1 2.220(5) .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
N6 C71 1.417(3) .
N6 Li1 2.211(4) .
N6 H6A 0.9100 .
N6 H6B 0.9100 .
C11 C12 1.514(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.397(4) .
C13 C14 1.396(4) .
C13 H13 0.9500 .
C14 C15 1.523(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 C22 1.402(4) .
C21 C26 1.409(4) .
C22 C23 1.397(4) .
C22 C27 1.502(4) .
C23 C24 1.370(5) .
C23 H23 0.9500 .
C24 C25 1.377(5) .
C24 H24 0.9500 .
C25 C26 1.386(4) .
C25 H25 0.9500 .
C26 C28 1.504(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C31 C32 1.394(4) .
C31 C36 1.413(4) .
C32 C33 1.400(4) .
C32 C37 1.498(4) .
C33 C34 1.363(5) .
C33 H33 0.9500 .
C34 C35 1.356(6) .
C34 H34 0.9500 .
C35 C36 1.411(5) .
C35 H35 0.9500 .
C36 C38 1.503(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C41 C42 1.408(4) .
C41 C46 1.417(3) .
C42 C43 1.383(4) .
C42 C47 1.505(4) .
C43 C44 1.377(4) .
C43 H43 0.9500 .
C44 C45 1.368(4) .
C44 H44 0.9500 .
C45 C46 1.392(4) .
C45 H45 0.9500 .
C46 C48 1.487(4) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C51 C56 1.393(3) .
C51 C52 1.411(3) .
C51 Li1 2.679(5) .
C52 C53 1.387(3) .
C52 C57 1.494(4) .
C53 C54 1.387(4) .
C53 H53 0.9500 .
C54 C55 1.387(4) .
C54 H54 0.9500 .
C55 C56 1.384(3) .
C55 H55 0.9500 .
C56 C58 1.520(3) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C61 C66 1.386(4) .
C61 C62 1.393(4) .
C62 C63 1.394(4) .
C62 C67 1.504(4) .
C63 C64 1.368(4) .
C63 H63 0.9500 .
C64 C65 1.370(4) .
C64 H64 0.9500 .
C65 C66 1.391(4) .
C65 H65 0.9500 .
C66 C68 1.504(4) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C71 C72 1.389(4) .
C71 C76 1.402(5) .
C72 C73 1.399(6) .
C72 C77 1.490(5) .
C73 C74 1.367(7) .
C73 H73 0.9500 .
C74 C75 1.361(7) .
C74 H74 0.9500 .
C75 C76 1.373(5) .
C75 H75 0.9500 .
C76 C78 1.502(5) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 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
C21 N1 C12 C13 177.1(3) . . . .
Rh1 N1 C12 C13 -1.9(4) . . . .
C21 N1 C12 C11 -1.6(4) . . . .
Rh1 N1 C12 C11 179.4(2) . . . .
N1 C12 C13 C14 -8.6(5) . . . .
C11 C12 C13 C14 170.2(3) . . . .
C31 N2 C14 C13 -174.7(3) . . . .
Rh1 N2 C14 C13 5.8(4) . . . .
C31 N2 C14 C15 3.0(3) . . . .
Rh1 N2 C14 C15 -176.53(17) . . . .
C12 C13 C14 N2 6.3(5) . . . .
C12 C13 C14 C15 -171.5(3) . . . .
C12 N1 C21 C22 80.5(3) . . . .
Rh1 N1 C21 C22 -100.5(2) . . . .
C12 N1 C21 C26 -99.1(3) . . . .
Rh1 N1 C21 C26 80.0(2) . . . .
C26 C21 C22 C23 -3.0(4) . . . .
N1 C21 C22 C23 177.5(2) . . . .
C26 C21 C22 C27 174.7(2) . . . .
N1 C21 C22 C27 -4.9(4) . . . .
C21 C22 C23 C24 -0.9(4) . . . .
C27 C22 C23 C24 -178.6(3) . . . .
C22 C23 C24 C25 3.3(4) . . . .
C23 C24 C25 C26 -1.8(4) . . . .
C24 C25 C26 C21 -2.0(4) . . . .
C24 C25 C26 C28 174.4(3) . . . .
C22 C21 C26 C25 4.4(4) . . . .
N1 C21 C26 C25 -176.0(2) . . . .
C22 C21 C26 C28 -171.9(2) . . . .
N1 C21 C26 C28 7.6(4) . . . .
C14 N2 C31 C32 -89.2(3) . . . .
Rh1 N2 C31 C32 90.4(3) . . . .
C14 N2 C31 C36 88.2(3) . . . .
Rh1 N2 C31 C36 -92.3(2) . . . .
C36 C31 C32 C33 2.1(4) . . . .
N2 C31 C32 C33 179.4(2) . . . .
C36 C31 C32 C37 -175.6(2) . . . .
N2 C31 C32 C37 1.7(4) . . . .
C31 C32 C33 C34 0.4(4) . . . .
C37 C32 C33 C34 178.1(3) . . . .
C32 C33 C34 C35 -1.5(5) . . . .
C33 C34 C35 C36 0.0(6) . . . .
C34 C35 C36 C31 2.4(5) . . . .
C34 C35 C36 C38 -173.2(3) . . . .
C32 C31 C36 C35 -3.4(4) . . . .
N2 C31 C36 C35 179.2(2) . . . .
C32 C31 C36 C38 172.1(2) . . . .
N2 C31 C36 C38 -5.3(4) . . . .
Rh1 N3 C41 C42 -156.03(18) . . . .
Li1 N3 C41 C42 97.4(2) . . . .
Rh1 N3 C41 C46 28.0(3) . . . .
Li1 N3 C41 C46 -78.6(2) . . . .
N3 C41 C42 C43 -178.2(2) . . . .
C46 C41 C42 C43 -2.1(4) . . . .
N3 C41 C42 C47 1.3(4) . . . .
C46 C41 C42 C47 177.4(2) . . . .
C41 C42 C43 C44 0.3(4) . . . .
C47 C42 C43 C44 -179.2(3) . . . .
C42 C43 C44 C45 1.1(4) . . . .
C43 C44 C45 C46 -0.8(4) . . . .
C44 C45 C46 C41 -1.0(4) . . . .
C44 C45 C46 C48 177.9(3) . . . .
N3 C41 C46 C45 178.5(2) . . . .
C42 C41 C46 C45 2.4(3) . . . .
N3 C41 C46 C48 -0.4(3) . . . .
C42 C41 C46 C48 -176.5(2) . . . .
Rh1 N4 C51 C56 16.8(2) . . . .
Li1 N4 C51 C56 -82.0(2) . . . .
Rh1 N4 C51 C52 -168.22(17) . . . .
Li1 N4 C51 C52 93.0(2) . . . .
Rh1 N4 C51 Li1 98.76(17) . . . .
C56 C51 C52 C53 1.7(3) . . . .
N4 C51 C52 C53 -173.1(2) . . . .
Li1 C51 C52 C53 -117.1(2) . . . .
C56 C51 C52 C57 -179.4(2) . . . .
N4 C51 C52 C57 5.7(3) . . . .
Li1 C51 C52 C57 61.8(3) . . . .
C51 C52 C53 C54 1.9(4) . . . .
C57 C52 C53 C54 -176.9(2) . . . .
C52 C53 C54 C55 -2.7(4) . . . .
C53 C54 C55 C56 -0.1(4) . . . .
C54 C55 C56 C51 3.7(4) . . . .
C54 C55 C56 C58 -174.9(2) . . . .
N4 C51 C56 C55 170.7(2) . . . .
C52 C51 C56 C55 -4.5(3) . . . .
Li1 C51 C56 C55 120.0(2) . . . .
N4 C51 C56 C58 -10.6(3) . . . .
C52 C51 C56 C58 174.2(2) . . . .
Li1 C51 C56 C58 -61.3(2) . . . .
C55 C56 C58 Rh1 177.7(2) . . . .
C51 C56 C58 Rh1 -1.0(3) . . . .
Li1 N5 C61 C66 84.3(3) . . . .
Li1 N5 C61 C62 -93.3(3) . . . .
C66 C61 C62 C63 1.2(4) . . . .
N5 C61 C62 C63 178.7(2) . . . .
C66 C61 C62 C67 -178.6(3) . . . .
N5 C61 C62 C67 -1.0(4) . . . .
C61 C62 C63 C64 -1.0(4) . . . .
C67 C62 C63 C64 178.8(3) . . . .
C62 C63 C64 C65 0.0(4) . . . .
C63 C64 C65 C66 0.8(4) . . . .
C62 C61 C66 C65 -0.4(4) . . . .
N5 C61 C66 C65 -177.9(2) . . . .
C62 C61 C66 C68 179.5(3) . . . .
N5 C61 C66 C68 2.0(4) . . . .
C64 C65 C66 C61 -0.6(4) . . . .
C64 C65 C66 C68 179.5(3) . . . .
Li1 N6 C71 C72 96.4(3) . . . .
Li1 N6 C71 C76 -81.9(3) . . . .
C76 C71 C72 C73 4.3(5) . . . .
N6 C71 C72 C73 -174.1(3) . . . .
C76 C71 C72 C77 -173.9(3) . . . .
N6 C71 C72 C77 7.8(4) . . . .
C71 C72 C73 C74 -1.6(6) . . . .
C77 C72 C73 C74 176.6(4) . . . .
C72 C73 C74 C75 -1.9(8) . . . .
C73 C74 C75 C76 2.7(8) . . . .
C74 C75 C76 C71 -0.1(6) . . . .
C74 C75 C76 C78 -177.8(4) . . . .
C72 C71 C76 C75 -3.5(5) . . . .
N6 C71 C76 C75 174.8(3) . . . .
C72 C71 C76 C78 174.2(3) . . . .
N6 C71 C76 C78 -7.5(4) . . . .
