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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/1/56/39/1563983.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_1563983
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         'C50 H59 N5 Rh2'
_chemical_formula_sum            'C50 H59 N5 Rh2'
_chemical_formula_weight         935.84
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2577(3)
_cell_length_b                   21.6424(9)
_cell_length_c                   27.4338(10)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.3725
_cell_measurement_theta_min      2.9035
_cell_volume                     4309.1(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2017)'
_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_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            92079
_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         25.499
_diffrn_reflns_theta_min         2.397
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.3253
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method Hexane
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 2737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+3.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7043
_reflns_number_total             8026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-482-709.cif
_cod_data_source_block           complex_4b
_cod_database_code               1563983
_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   0.924
_shelx_estimated_absorpt_t_max   0.968
_exptl_absorpt_special_details   'SADABS V2014/5 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_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 0.43288(9) 0.62230(2) 0.66692(2) 0.01931(13) Uani 1 1 d . . . . .
Rh2 Rh 0.43786(9) 0.44688(2) 0.56156(2) 0.01917(13) Uani 1 1 d . . . . .
N1 N 0.2941(7) 0.7039(2) 0.66744(19) 0.0182(11) Uani 1 1 d . . . . .
N2 N 0.3619(8) 0.6085(2) 0.73785(19) 0.0188(12) Uani 1 1 d . . . . .
N3 N 0.5262(7) 0.3611(2) 0.57978(18) 0.0189(13) Uani 1 1 d . . . . .
N4 N 0.5343(8) 0.4342(2) 0.49257(18) 0.0196(13) Uani 1 1 d . . . . .
N5 N 0.5329(10) 0.6314(3) 0.5929(2) 0.0322(15) Uani 1 1 d . . . . .
H5 H 0.503(12) 0.648(4) 0.560(4) 0.06(3) Uiso 1 1 d . . . . .
C11 C 0.1043(10) 0.7897(3) 0.6970(2) 0.0262(17) Uani 1 1 d . . . . .
H111 H 0.194499 0.820155 0.685611 0.039 Uiso 1 1 calc R U . . .
H112 H 0.051875 0.803495 0.728114 0.039 Uiso 1 1 calc R U . . .
H113 H 0.005681 0.785557 0.672857 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1970(10) 0.7287(3) 0.7039(2) 0.0211(15) Uani 1 1 d . . . . .
C13 C 0.1850(10) 0.7018(3) 0.7498(2) 0.0226(15) Uani 1 1 d . . . . .
H131 H 0.114587 0.723688 0.773379 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2648(10) 0.6461(3) 0.7655(2) 0.0231(16) Uani 1 1 d . . . . .
C15 C 0.2339(11) 0.6300(3) 0.8190(2) 0.0273(17) Uani 1 1 d . . . . .
H151 H 0.173906 0.589523 0.821351 0.041 Uiso 1 1 calc R U . . .
H152 H 0.155221 0.661421 0.834055 0.041 Uiso 1 1 calc R U . . .
H153 H 0.352756 0.628646 0.835898 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2921(10) 0.7369(3) 0.6221(2) 0.0198(15) Uani 1 1 d . . . . .
C22 C 0.1432(11) 0.7276(3) 0.5905(3) 0.0288(17) Uani 1 1 d . . . . .
C23 C 0.1396(13) 0.7599(4) 0.5471(3) 0.037(2) Uani 1 1 d . . . . .
H231 H 0.038344 0.755027 0.525532 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2820(14) 0.7994(4) 0.5348(3) 0.042(2) Uani 1 1 d . . . . .
H241 H 0.277889 0.821422 0.504887 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4293(14) 0.8070(3) 0.5656(3) 0.0368(18) Uani 1 1 d . . . . .
H251 H 0.526767 0.833927 0.556524 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4385(12) 0.7759(3) 0.6100(2) 0.0273(15) Uani 1 1 d . . . . .
C27 C -0.0077(10) 0.6818(4) 0.6033(3) 0.038(2) Uani 1 1 d . . . . .
H271 H 0.039105 0.639646 0.599519 0.056 Uiso 1 1 calc R U . . .
H272 H -0.113077 0.687998 0.581437 0.056 Uiso 1 1 calc R U . . .
H273 H -0.046728 0.688369 0.637067 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5981(11) 0.7838(4) 0.6443(3) 0.037(2) Uani 1 1 d . . . . .
H281 H 0.557796 0.806667 0.673210 0.055 Uiso 1 1 calc R U . . .
H282 H 0.696686 0.806715 0.627902 0.055 Uiso 1 1 calc R U . . .
H283 H 0.644106 0.743065 0.654133 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4310(11) 0.5536(3) 0.7604(2) 0.0228(13) Uani 1 1 d . . . . .
C32 C 0.6035(10) 0.5547(3) 0.7833(2) 0.0258(16) Uani 1 1 d . . . . .
C33 C 0.6696(12) 0.5003(4) 0.8047(3) 0.035(2) Uani 1 1 d . . . . .
H331 H 0.784655 0.500279 0.821258 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5677(15) 0.4471(4) 0.8017(3) 0.042(2) Uani 1 1 d . . . . .
H341 H 0.614925 0.410050 0.815534 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3998(13) 0.4462(4) 0.7793(3) 0.041(2) Uani 1 1 d . . . . .
H351 H 0.332227 0.408628 0.777845 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3258(11) 0.4997(3) 0.7585(3) 0.0284(17) Uani 1 1 d . . . . .
C37 C 0.7158(12) 0.6132(4) 0.7847(3) 0.0372(19) Uani 1 1 d . . . . .
H371 H 0.738895 0.627511 0.751382 0.056 Uiso 1 1 calc R U . . .
H372 H 0.833456 0.605196 0.801053 0.056 Uiso 1 1 calc R U . . .
H373 H 0.647958 0.645120 0.802677 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1369(11) 0.4998(4) 0.7362(3) 0.038(2) Uani 1 1 d . . . . .
H381 H 0.049089 0.518182 0.759191 0.057 Uiso 1 1 calc R U . . .
H382 H 0.099719 0.457311 0.728901 0.057 Uiso 1 1 calc R U . . .
H383 H 0.138520 0.524104 0.706074 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6718(11) 0.2587(3) 0.5715(3) 0.0284(17) Uani 1 1 d . . . . .
H411 H 0.730290 0.262824 0.603532 0.043 Uiso 1 1 calc R U . . .
H412 H 0.756411 0.237756 0.549089 0.043 Uiso 1 1 calc R U . . .
H413 H 0.558530 0.234316 0.574682 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6253(9) 0.3223(3) 0.5517(2) 0.0220(16) Uani 1 1 d . . . . .
C43 C 0.6808(11) 0.3353(3) 0.5047(2) 0.0262(16) Uani 1 1 d . . . . .
H431 H 0.762421 0.306367 0.490199 0.031 Uiso 1 1 calc R U . . .
C44 C 0.6315(9) 0.3857(3) 0.4761(2) 0.0215(15) Uani 1 1 d . . . . .
C45 C 0.6885(10) 0.3832(3) 0.4229(2) 0.0273(16) Uani 1 1 d . . . . .
H451 H 0.578539 0.379641 0.402340 0.041 Uiso 1 1 calc R U . . .
H452 H 0.768507 0.347396 0.417508 0.041 Uiso 1 1 calc R U . . .
H453 H 0.755313 0.421104 0.414420 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4590(11) 0.3363(3) 0.6248(2) 0.0233(16) Uani 1 1 d . . . . .
C52 C 0.2857(11) 0.3079(3) 0.6252(3) 0.0272(17) Uani 1 1 d . . . . .
C53 C 0.2228(12) 0.2811(3) 0.6680(3) 0.0364(19) Uani 1 1 d . . . . .
H531 H 0.107696 0.260228 0.668491 0.044 Uiso 1 1 calc R U . . .
C54 C 0.3286(13) 0.2848(4) 0.7105(3) 0.040(2) Uani 1 1 d . . . . .
H541 H 0.284447 0.267105 0.739959 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4951(12) 0.3137(4) 0.7095(3) 0.037(2) Uani 1 1 d . . . . .
H551 H 0.565184 0.315895 0.738650 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5667(12) 0.3402(3) 0.6671(2) 0.0268(14) Uani 1 1 d . . . . .
C57 C 0.1705(12) 0.3048(4) 0.5790(3) 0.039(2) Uani 1 1 d . . . . .
H571 H 0.119533 0.345776 0.571889 0.058 Uiso 1 1 calc R U . . .
H572 H 0.069638 0.275273 0.583516 0.058 Uiso 1 1 calc R U . . .
H573 H 0.248174 0.291421 0.551740 0.058 Uiso 1 1 calc R U . . .
C58 C 0.7516(11) 0.3706(4) 0.6673(3) 0.042(2) Uani 1 1 d . . . . .
H581 H 0.846482 0.339932 0.659331 0.063 Uiso 1 1 calc R U . . .
H582 H 0.775986 0.387916 0.699607 0.063 Uiso 1 1 calc R U . . .
H583 H 0.753678 0.403703 0.642924 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4904(9) 0.4791(3) 0.4568(2) 0.0199(15) Uani 1 1 d . . . . .
C62 C 0.6117(9) 0.5281(3) 0.4473(2) 0.0237(16) Uani 1 1 d . . . . .
C63 C 0.5678(13) 0.5696(3) 0.4100(2) 0.0291(15) Uani 1 1 d . . . . .
H631 H 0.650494 0.602261 0.402361 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4058(12) 0.5637(3) 0.3844(3) 0.0327(19) Uani 1 1 d . . . . .
H641 H 0.377360 0.592408 0.359336 0.039 Uiso 1 1 calc R U . . .
C65 C 0.2845(11) 0.5166(3) 0.3947(3) 0.0292(17) Uani 1 1 d . . . . .
H651 H 0.172659 0.513250 0.376961 0.035 Uiso 1 1 calc R U . . .
C66 C 0.3253(10) 0.4736(3) 0.4314(2) 0.0225(15) Uani 1 1 d . . . . .
C67 C 0.7876(11) 0.5335(3) 0.4755(3) 0.0329(18) Uani 1 1 d . . . . .
H671 H 0.760483 0.547694 0.508681 0.049 Uiso 1 1 calc R U . . .
H672 H 0.869231 0.563264 0.459443 0.049 Uiso 1 1 calc R U . . .
H673 H 0.848288 0.493078 0.476949 0.049 Uiso 1 1 calc R U . . .
C68 C 0.1942(10) 0.4212(3) 0.4420(3) 0.0306(17) Uani 1 1 d . . . . .
H681 H 0.252230 0.381882 0.433113 0.046 Uiso 1 1 calc R U . . .
H682 H 0.081025 0.426695 0.423031 0.046 Uiso 1 1 calc R U . . .
H683 H 0.164223 0.420891 0.476859 0.046 Uiso 1 1 calc R U . . .
C71 C 0.4592(10) 0.5753(3) 0.5933(2) 0.0242(15) Uani 1 1 d . . . . .
C72 C 0.5133(10) 0.5368(3) 0.6343(3) 0.0254(17) Uani 1 1 d . . . . .
C73 C 0.4154(12) 0.4789(3) 0.6381(2) 0.0247(15) Uani 1 1 d . . . . .
H731 H 0.456646 0.449612 0.664111 0.030 Uiso 1 1 calc R U . . .
C74 C 0.2419(10) 0.4673(3) 0.6163(3) 0.0278(17) Uani 1 1 d . . . . .
H741 H 0.154662 0.435584 0.629297 0.033 Uiso 1 1 calc R U . . .
C75 C 0.2016(10) 0.5033(3) 0.5744(3) 0.0301(18) Uani 1 1 d . . . . .
H751 H 0.085492 0.495488 0.555693 0.036 Uiso 1 1 calc R U . . .
C76 C 0.3232(10) 0.5490(3) 0.5588(3) 0.0285(16) Uani 1 1 d . . . . .
C77 C 0.6561(10) 0.5580(3) 0.6635(3) 0.0261(16) Uani 1 1 d . . . . .
H771 H 0.768769 0.572040 0.646459 0.031 Uiso 1 1 calc R U . . .
H772 H 0.681613 0.534010 0.693486 0.031 Uiso 1 1 calc R U . . .
C78 C 0.2779(12) 0.5878(4) 0.5149(3) 0.0345(19) Uani 1 1 d . . . . .
H781 H 0.392354 0.601312 0.499168 0.052 Uiso 1 1 calc R U . . .
H782 H 0.206883 0.624112 0.525086 0.052 Uiso 1 1 calc R U . . .
H783 H 0.205124 0.563383 0.491808 0.052 Uiso 1 1 calc R U . . .
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
N1 Rh1 N2 89.7(2) . .
N1 Rh1 C72 152.9(2) . .
N2 Rh1 C72 110.0(2) . .
N1 Rh1 C77 160.3(3) . .
N2 Rh1 C77 98.0(2) . .
C72 Rh1 C77 37.9(3) . .
N1 Rh1 N5 95.3(2) . .
N2 Rh1 N5 174.3(2) . .
C72 Rh1 N5 66.1(2) . .
C77 Rh1 N5 76.4(3) . .
N1 Rh1 C71 115.9(2) . .
N2 Rh1 C71 143.8(2) . .
C72 Rh1 C71 38.4(2) . .
C77 Rh1 C71 66.7(3) . .
N5 Rh1 C71 34.7(2) . .
N3 Rh2 N4 89.8(2) . .
N3 Rh2 C74 103.3(2) . .
N4 Rh2 C74 156.8(3) . .
N3 Rh2 C75 137.5(3) . .
N4 Rh2 C75 120.4(3) . .
C74 Rh2 C75 39.0(3) . .
N3 Rh2 C73 94.4(2) . .
N4 Rh2 C73 161.4(3) . .
C74 Rh2 C73 38.1(3) . .
C75 Rh2 C73 66.8(3) . .
N3 Rh2 C76 167.5(2) . .
N4 Rh2 C76 102.6(2) . .
C74 Rh2 C76 65.8(3) . .
C75 Rh2 C76 35.6(3) . .
C73 Rh2 C76 73.2(3) . .
C12 N1 C21 116.4(5) . .
C12 N1 Rh1 128.0(4) . .
C21 N1 Rh1 115.5(4) . .
C14 N2 C31 116.8(5) . .
C14 N2 Rh1 126.6(5) . .
C31 N2 Rh1 116.5(4) . .
C42 N3 C51 116.2(5) . .
C42 N3 Rh2 126.7(4) . .
C51 N3 Rh2 116.6(4) . .
C44 N4 C61 114.9(5) . .
C44 N4 Rh2 126.8(4) . .
C61 N4 Rh2 118.3(4) . .
C71 N5 Rh1 76.9(4) . .
C71 N5 H5 105(5) . .
Rh1 N5 H5 144(5) . .
C12 C11 H111 109.5 . .
C12 C11 H112 109.5 . .
H111 C11 H112 109.5 . .
C12 C11 H113 109.5 . .
H111 C11 H113 109.5 . .
H112 C11 H113 109.5 . .
N1 C12 C13 122.9(6) . .
N1 C12 C11 119.9(6) . .
C13 C12 C11 117.2(6) . .
C12 C13 C14 127.7(6) . .
C12 C13 H131 116.2 . .
C14 C13 H131 116.2 . .
N2 C14 C13 125.0(6) . .
N2 C14 C15 119.5(6) . .
C13 C14 C15 115.5(6) . .
C14 C15 H151 109.5 . .
C14 C15 H152 109.5 . .
H151 C15 H152 109.5 . .
C14 C15 H153 109.5 . .
H151 C15 H153 109.5 . .
H152 C15 H153 109.5 . .
C26 C21 C22 121.8(6) . .
C26 C21 N1 119.9(6) . .
C22 C21 N1 118.3(6) . .
C23 C22 C21 118.4(8) . .
C23 C22 C27 121.1(7) . .
C21 C22 C27 120.5(6) . .
C22 C23 C24 120.6(8) . .
C22 C23 H231 119.7 . .
C24 C23 H231 119.7 . .
C25 C24 C23 120.4(7) . .
C25 C24 H241 119.8 . .
C23 C24 H241 119.8 . .
C24 C25 C26 121.2(8) . .
C24 C25 H251 119.4 . .
C26 C25 H251 119.4 . .
C25 C26 C21 117.5(8) . .
C25 C26 C28 122.0(8) . .
C21 C26 C28 120.5(6) . .
C22 C27 H271 109.5 . .
C22 C27 H272 109.5 . .
H271 C27 H272 109.5 . .
C22 C27 H273 109.5 . .
H271 C27 H273 109.5 . .
H272 C27 H273 109.5 . .
C26 C28 H281 109.5 . .
C26 C28 H282 109.5 . .
H281 C28 H282 109.5 . .
C26 C28 H283 109.5 . .
H281 C28 H283 109.5 . .
H282 C28 H283 109.5 . .
C36 C31 C32 121.3(6) . .
C36 C31 N2 119.1(7) . .
C32 C31 N2 119.6(6) . .
C33 C32 C31 118.7(7) . .
C33 C32 C37 120.7(7) . .
C31 C32 C37 120.6(6) . .
C34 C33 C32 119.7(8) . .
C34 C33 H331 120.1 . .
C32 C33 H331 120.1 . .
C35 C34 C33 121.4(7) . .
C35 C34 H341 119.3 . .
C33 C34 H341 119.3 . .
C34 C35 C36 121.0(8) . .
C34 C35 H351 119.5 . .
C36 C35 H351 119.5 . .
C31 C36 C35 117.8(7) . .
C31 C36 C38 120.9(7) . .
C35 C36 C38 121.2(7) . .
C32 C37 H371 109.5 . .
C32 C37 H372 109.5 . .
H371 C37 H372 109.5 . .
C32 C37 H373 109.5 . .
H371 C37 H373 109.5 . .
H372 C37 H373 109.5 . .
C36 C38 H381 109.5 . .
C36 C38 H382 109.5 . .
H381 C38 H382 109.5 . .
C36 C38 H383 109.5 . .
H381 C38 H383 109.5 . .
H382 C38 H383 109.5 . .
C42 C41 H411 109.5 . .
C42 C41 H412 109.5 . .
H411 C41 H412 109.5 . .
C42 C41 H413 109.5 . .
H411 C41 H413 109.5 . .
H412 C41 H413 109.5 . .
N3 C42 C43 124.3(6) . .
N3 C42 C41 118.6(6) . .
C43 C42 C41 117.0(6) . .
C42 C43 C44 127.8(7) . .
C42 C43 H431 116.1 . .
C44 C43 H431 116.1 . .
N4 C44 C43 123.9(6) . .
N4 C44 C45 119.6(6) . .
C43 C44 C45 116.5(6) . .
C44 C45 H451 109.5 . .
C44 C45 H452 109.5 . .
H451 C45 H452 109.5 . .
C44 C45 H453 109.5 . .
H451 C45 H453 109.5 . .
H452 C45 H453 109.5 . .
C52 C51 C56 121.3(6) . .
C52 C51 N3 118.6(6) . .
C56 C51 N3 120.1(7) . .
C53 C52 C51 119.1(7) . .
C53 C52 C57 120.5(7) . .
C51 C52 C57 120.4(7) . .
C52 C53 C54 120.1(8) . .
C52 C53 H531 120.0 . .
C54 C53 H531 120.0 . .
C55 C54 C53 119.8(8) . .
C55 C54 H541 120.1 . .
C53 C54 H541 120.1 . .
C54 C55 C56 122.5(8) . .
C54 C55 H551 118.8 . .
C56 C55 H551 118.8 . .
C55 C56 C51 117.1(7) . .
C55 C56 C58 120.8(7) . .
C51 C56 C58 122.0(7) . .
C52 C57 H571 109.5 . .
C52 C57 H572 109.5 . .
H571 C57 H572 109.5 . .
C52 C57 H573 109.5 . .
H571 C57 H573 109.5 . .
H572 C57 H573 109.5 . .
C56 C58 H581 109.5 . .
C56 C58 H582 109.5 . .
H581 C58 H582 109.5 . .
C56 C58 H583 109.5 . .
H581 C58 H583 109.5 . .
H582 C58 H583 109.5 . .
C66 C61 C62 120.8(6) . .
C66 C61 N4 118.8(6) . .
C62 C61 N4 120.4(6) . .
C63 C62 C61 118.6(7) . .
C63 C62 C67 121.5(7) . .
C61 C62 C67 119.9(6) . .
C64 C63 C62 120.5(7) . .
C64 C63 H631 119.8 . .
C62 C63 H631 119.8 . .
C65 C64 C63 120.7(7) . .
C65 C64 H641 119.6 . .
C63 C64 H641 119.6 . .
C64 C65 C66 120.3(7) . .
C64 C65 H651 119.9 . .
C66 C65 H651 119.9 . .
C61 C66 C65 119.0(7) . .
C61 C66 C68 120.6(6) . .
C65 C66 C68 120.3(7) . .
C62 C67 H671 109.5 . .
C62 C67 H672 109.5 . .
H671 C67 H672 109.5 . .
C62 C67 H673 109.5 . .
H671 C67 H673 109.5 . .
H672 C67 H673 109.5 . .
C66 C68 H681 109.5 . .
C66 C68 H682 109.5 . .
H681 C68 H682 109.5 . .
C66 C68 H683 109.5 . .
H681 C68 H683 109.5 . .
H682 C68 H683 109.5 . .
N5 C71 C72 115.0(6) . .
N5 C71 C76 127.9(6) . .
C72 C71 C76 117.0(6) . .
N5 C71 Rh1 68.4(4) . .
C72 C71 Rh1 65.9(4) . .
C76 C71 Rh1 133.2(5) . .
C77 C72 C73 127.8(7) . .
C77 C72 C71 117.3(7) . .
C73 C72 C71 114.9(6) . .
C77 C72 Rh1 71.1(4) . .
C73 C72 Rh1 125.9(5) . .
C71 C72 Rh1 75.7(4) . .
C74 C73 C72 124.1(6) . .
C74 C73 Rh2 67.1(4) . .
C72 C73 Rh2 99.6(4) . .
C74 C73 H731 117.0 . .
C72 C73 H731 117.0 . .
Rh2 C73 H731 117.0 . .
C73 C74 C75 115.4(7) . .
C73 C74 Rh2 74.9(4) . .
C75 C74 Rh2 71.2(4) . .
C73 C74 H741 122.3 . .
C75 C74 H741 122.3 . .
Rh2 C74 H741 122.3 . .
C76 C75 C74 120.4(7) . .
C76 C75 Rh2 81.2(4) . .
C74 C75 Rh2 69.8(4) . .
C76 C75 H751 119.8 . .
C74 C75 H751 119.8 . .
Rh2 C75 H751 119.8 . .
C75 C76 C71 120.0(7) . .
C75 C76 C78 120.2(7) . .
C71 C76 C78 116.3(6) . .
C75 C76 Rh2 63.2(4) . .
C71 C76 Rh2 96.0(4) . .
C78 C76 Rh2 128.6(5) . .
C72 C77 Rh1 71.0(4) . .
C72 C77 H771 116.5 . .
Rh1 C77 H771 116.5 . .
C72 C77 H772 116.5 . .
Rh1 C77 H772 116.5 . .
H771 C77 H772 113.5 . .
C76 C78 H781 109.5 . .
C76 C78 H782 109.5 . .
H781 C78 H782 109.5 . .
C76 C78 H783 109.5 . .
H781 C78 H783 109.5 . .
H782 C78 H783 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 2.033(5) .
Rh1 N2 2.035(5) .
Rh1 C72 2.137(6) .
Rh1 C77 2.138(7) .
Rh1 N5 2.166(6) .
Rh1 C71 2.269(6) .
Rh2 N3 2.027(5) .
Rh2 N4 2.036(5) .
Rh2 C74 2.116(7) .
Rh2 C75 2.134(7) .
Rh2 C73 2.218(6) .
Rh2 C76 2.363(7) .
N1 C12 1.337(8) .
N1 C21 1.435(8) .
N2 C14 1.316(9) .
N2 C31 1.431(8) .
N3 C42 1.347(8) .
N3 C51 1.431(8) .
N4 C44 1.344(8) .
N4 C61 1.418(8) .
N5 C71 1.327(9) .
N5 H5 1.00(10) .
C11 C12 1.494(9) .
C11 H111 0.9800 .
C11 H112 0.9800 .
C11 H113 0.9800 .
C12 C13 1.390(9) .
C13 C14 1.406(10) .
C13 H131 0.9500 .
C14 C15 1.524(9) .
C15 H151 0.9800 .
C15 H152 0.9800 .
C15 H153 0.9800 .
C21 C26 1.397(11) .
C21 C22 1.400(10) .
C22 C23 1.380(10) .
C22 C27 1.518(11) .
C23 C24 1.383(13) .
C23 H231 0.9500 .
C24 C25 1.373(13) .
C24 H241 0.9500 .
C25 C26 1.393(10) .
C25 H251 0.9500 .
C26 C28 1.502(12) .
C27 H271 0.9800 .
C27 H272 0.9800 .
C27 H273 0.9800 .
C28 H281 0.9800 .
C28 H282 0.9800 .
C28 H283 0.9800 .
C31 C36 1.395(10) .
C31 C32 1.401(11) .
C32 C33 1.400(10) .
C32 C37 1.507(11) .
C33 C34 1.372(12) .
C33 H331 0.9500 .
C34 C35 1.365(13) .
C34 H341 0.9500 .
C35 C36 1.399(11) .
C35 H351 0.9500 .
C36 C38 1.501(11) .
C37 H371 0.9800 .
C37 H372 0.9800 .
C37 H373 0.9800 .
C38 H381 0.9800 .
C38 H382 0.9800 .
C38 H383 0.9800 .
C41 C42 1.519(9) .
C41 H411 0.9800 .
C41 H412 0.9800 .
C41 H413 0.9800 .
C42 C43 1.379(10) .
C43 C44 1.391(10) .
C43 H431 0.9500 .
C44 C45 1.518(9) .
C45 H451 0.9800 .
C45 H452 0.9800 .
C45 H453 0.9800 .
C51 C52 1.400(11) .
C51 C56 1.402(10) .
C52 C53 1.387(10) .
C52 C57 1.521(11) .
C53 C54 1.397(12) .
C53 H531 0.9500 .
C54 C55 1.361(12) .
C54 H541 0.9500 .
C55 C56 1.397(10) .
C55 H551 0.9500 .
C56 C58 1.494(12) .
C57 H571 0.9800 .
C57 H572 0.9800 .
C57 H573 0.9800 .
C58 H581 0.9800 .
C58 H582 0.9800 .
C58 H583 0.9800 .
C61 C66 1.391(10) .
C61 C62 1.402(9) .
C62 C63 1.398(9) .
C62 C67 1.499(10) .
C63 C64 1.376(12) .
C63 H631 0.9500 .
C64 C65 1.376(11) .
C64 H641 0.9500 .
C65 C66 1.401(10) .
C65 H651 0.9500 .
C66 C68 1.510(10) .
C67 H671 0.9800 .
C67 H672 0.9800 .
C67 H673 0.9800 .
C68 H681 0.9800 .
C68 H682 0.9800 .
C68 H683 0.9800 .
C71 C72 1.454(10) .
C71 C76 1.481(11) .
C72 C77 1.387(10) .
C72 C73 1.444(10) .
C73 C74 1.417(11) .
C73 H731 1.0000 .
C74 C75 1.420(11) .
C74 H741 1.0000 .
C75 C76 1.393(11) .
C75 H751 1.0000 .
C76 C78 1.506(10) .
C77 H771 0.9900 .
C77 H772 0.9900 .
C78 H781 0.9800 .
C78 H782 0.9800 .
C78 H783 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 179.5(7) . . . .
Rh1 N1 C12 C13 3.4(10) . . . .
C21 N1 C12 C11 -3.9(9) . . . .
Rh1 N1 C12 C11 180.0(5) . . . .
N1 C12 C13 C14 -1.3(12) . . . .
C11 C12 C13 C14 -177.9(7) . . . .
C31 N2 C14 C13 -179.6(7) . . . .
Rh1 N2 C14 C13 3.1(10) . . . .
C31 N2 C14 C15 0.8(10) . . . .
Rh1 N2 C14 C15 -176.5(5) . . . .
C12 C13 C14 N2 -2.2(13) . . . .
C12 C13 C14 C15 177.4(7) . . . .
C12 N1 C21 C26 98.4(7) . . . .
Rh1 N1 C21 C26 -85.0(6) . . . .
C12 N1 C21 C22 -83.0(8) . . . .
Rh1 N1 C21 C22 93.6(6) . . . .
C26 C21 C22 C23 -2.3(10) . . . .
N1 C21 C22 C23 179.1(6) . . . .
C26 C21 C22 C27 176.2(6) . . . .
N1 C21 C22 C27 -2.4(9) . . . .
C21 C22 C23 C24 1.5(11) . . . .
C27 C22 C23 C24 -177.1(7) . . . .
C22 C23 C24 C25 0.0(12) . . . .
C23 C24 C25 C26 -0.7(11) . . . .
C24 C25 C26 C21 -0.1(10) . . . .
C24 C25 C26 C28 -179.8(7) . . . .
C22 C21 C26 C25 1.7(10) . . . .
N1 C21 C26 C25 -179.8(6) . . . .
C22 C21 C26 C28 -178.7(6) . . . .
N1 C21 C26 C28 -0.1(9) . . . .
C14 N2 C31 C36 91.8(7) . . . .
Rh1 N2 C31 C36 -90.6(7) . . . .
C14 N2 C31 C32 -89.0(8) . . . .
Rh1 N2 C31 C32 88.5(6) . . . .
C36 C31 C32 C33 -0.2(10) . . . .
N2 C31 C32 C33 -179.3(6) . . . .
C36 C31 C32 C37 179.6(6) . . . .
N2 C31 C32 C37 0.5(9) . . . .
C31 C32 C33 C34 1.8(10) . . . .
C37 C32 C33 C34 -178.0(7) . . . .
C32 C33 C34 C35 -1.8(12) . . . .
C33 C34 C35 C36 0.1(12) . . . .
C32 C31 C36 C35 -1.3(10) . . . .
N2 C31 C36 C35 177.7(6) . . . .
C32 C31 C36 C38 176.7(6) . . . .
N2 C31 C36 C38 -4.2(10) . . . .
C34 C35 C36 C31 1.4(11) . . . .
C34 C35 C36 C38 -176.6(7) . . . .
C51 N3 C42 C43 171.3(7) . . . .
Rh2 N3 C42 C43 -1.1(10) . . . .
C51 N3 C42 C41 -5.3(9) . . . .
Rh2 N3 C42 C41 -177.7(5) . . . .
N3 C42 C43 C44 -7.3(12) . . . .
C41 C42 C43 C44 169.4(7) . . . .
C61 N4 C44 C43 -176.9(7) . . . .
Rh2 N4 C44 C43 0.4(10) . . . .
C61 N4 C44 C45 1.3(9) . . . .
Rh2 N4 C44 C45 178.6(5) . . . .
C42 C43 C44 N4 7.6(12) . . . .
C42 C43 C44 C45 -170.6(7) . . . .
C42 N3 C51 C52 -90.0(8) . . . .
Rh2 N3 C51 C52 83.1(6) . . . .
C42 N3 C51 C56 89.4(7) . . . .
Rh2 N3 C51 C56 -97.5(6) . . . .
C56 C51 C52 C53 -2.5(10) . . . .
N3 C51 C52 C53 176.9(6) . . . .
C56 C51 C52 C57 179.4(6) . . . .
N3 C51 C52 C57 -1.2(9) . . . .
C51 C52 C53 C54 2.6(11) . . . .
C57 C52 C53 C54 -179.3(7) . . . .
C52 C53 C54 C55 -1.3(12) . . . .
C53 C54 C55 C56 -0.2(12) . . . .
C54 C55 C56 C51 0.3(11) . . . .
C54 C55 C56 C58 -178.9(7) . . . .
C52 C51 C56 C55 1.1(10) . . . .
N3 C51 C56 C55 -178.3(6) . . . .
C52 C51 C56 C58 -179.8(7) . . . .
N3 C51 C56 C58 0.8(10) . . . .
C44 N4 C61 C66 91.1(7) . . . .
Rh2 N4 C61 C66 -86.5(6) . . . .
C44 N4 C61 C62 -89.0(8) . . . .
Rh2 N4 C61 C62 93.5(6) . . . .
C66 C61 C62 C63 -3.1(9) . . . .
N4 C61 C62 C63 176.9(6) . . . .
C66 C61 C62 C67 179.2(6) . . . .
N4 C61 C62 C67 -0.8(9) . . . .
C61 C62 C63 C64 2.2(10) . . . .
C67 C62 C63 C64 179.8(7) . . . .
C62 C63 C64 C65 -0.4(11) . . . .
C63 C64 C65 C66 -0.5(11) . . . .
C62 C61 C66 C65 2.3(10) . . . .
N4 C61 C66 C65 -177.7(6) . . . .
C62 C61 C66 C68 -179.4(6) . . . .
N4 C61 C66 C68 0.5(9) . . . .
C64 C65 C66 C61 -0.5(10) . . . .
C64 C65 C66 C68 -178.7(7) . . . .
Rh1 N5 C71 C72 -47.9(5) . . . .
Rh1 N5 C71 C76 128.7(7) . . . .
N5 C71 C72 C77 -10.4(9) . . . .
C76 C71 C72 C77 172.6(6) . . . .
Rh1 C71 C72 C77 -59.5(5) . . . .
N5 C71 C72 C73 172.4(6) . . . .
C76 C71 C72 C73 -4.5(9) . . . .
Rh1 C71 C72 C73 123.3(6) . . . .
N5 C71 C72 Rh1 49.1(6) . . . .
C76 C71 C72 Rh1 -127.9(6) . . . .
C77 C72 C73 C74 162.1(7) . . . .
C71 C72 C73 C74 -21.2(10) . . . .
Rh1 C72 C73 C74 68.9(8) . . . .
C77 C72 C73 Rh2 -129.2(6) . . . .
C71 C72 C73 Rh2 47.6(7) . . . .
Rh1 C72 C73 Rh2 137.6(4) . . . .
C72 C73 C74 C75 26.0(10) . . . .
Rh2 C73 C74 C75 -60.1(5) . . . .
C72 C73 C74 Rh2 86.1(6) . . . .
C73 C74 C75 C76 -3.9(10) . . . .
Rh2 C74 C75 C76 -66.1(6) . . . .
C73 C74 C75 Rh2 62.2(5) . . . .
C74 C75 C76 C71 -20.7(10) . . . .
Rh2 C75 C76 C71 -81.0(6) . . . .
C74 C75 C76 C78 -178.7(6) . . . .
Rh2 C75 C76 C78 121.0(6) . . . .
C74 C75 C76 Rh2 60.2(6) . . . .
N5 C71 C76 C75 -151.6(7) . . . .
C72 C71 C76 C75 24.9(9) . . . .
Rh1 C71 C76 C75 -56.4(9) . . . .
N5 C71 C76 C78 7.2(11) . . . .
C72 C71 C76 C78 -176.2(6) . . . .
Rh1 C71 C76 C78 102.4(8) . . . .
N5 C71 C76 Rh2 146.0(7) . . . .
C72 C71 C76 Rh2 -37.5(6) . . . .
Rh1 C71 C76 Rh2 -118.8(5) . . . .
C73 C72 C77 Rh1 -121.3(7) . . . .
C71 C72 C77 Rh1 62.0(5) . . . .
