#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:13:18 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/77/4127730.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_4127730
loop_
_publ_author_name
'Wei, Fangfang'
'Lai, Shiu-Lun'
'Zhao, Shunan'
'Ng, Maggie'
'Chan, Mei-Yee'
'Yam, Vivian Wing-Wah'
'Wong, Keith Man-Chung'
_publ_section_title
;
 Ligand Mediated Luminescence Enhancement in Cyclometalated Rhodium(III)
 Complexes and Their Applications in Efficient Organic Light-Emitting
 Devices.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12863
_journal_page_last               12871
_journal_paper_doi               10.1021/jacs.9b06308
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C93 H78 N8 O7 Rh2'
_chemical_formula_weight         1625.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.064(2)
_cell_angle_beta                 99.352(2)
_cell_angle_gamma                97.402(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5171(12)
_cell_length_b                   15.355(2)
_cell_length_c                   15.872(2)
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2707
_cell_measurement_theta_min      2.4573
_cell_volume                     1982.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13894
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0465
_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)+(0.0841P)²+1.5045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                5851
_reflns_number_total             6951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b06308_si_002.cif
_cod_data_source_block           Rh-(dpqx)2-acac
_cod_database_code               4127730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh2 Rh 0.21821(4) 0.252172(19) 0.757908(19) 0.03091(13) Uani 1 1 d .
N1 N 0.0468(4) 0.1467(2) 0.6883(2) 0.0308(7) Uani 1 1 d .
N3 N 0.3804(4) 0.3618(2) 0.8313(2) 0.0338(7) Uani 1 1 d .
O1 O 0.3721(3) 0.1508(2) 0.7507(2) 0.0433(7) Uani 1 1 d .
O2 O 0.3150(4) 0.2912(2) 0.6499(2) 0.0486(8) Uani 1 1 d .
O3 O 0.1321(17) 0.4446(8) 0.4695(8) 0.141(4) Uani 0.50 1 d PDU
H3WA H 0.1705 0.4378 0.4154 0.211 Uiso 0.50 1 d PR
O4 O 0.4110(7) 0.9828(4) 0.0638(4) 0.127(2) Uani 1 1 d U
H4WC H 0.4284 1.0100 0.1250 0.191 Uiso 1 1 d R
C1 C 0.5763(7) 0.0691(4) 0.7163(4) 0.0819(19) Uani 1 1 d .
H1A H 0.5446 0.0418 0.7618 0.123 Uiso 1 1 calc R
H1B H 0.6878 0.0963 0.7332 0.123 Uiso 1 1 calc R
H1C H 0.5612 0.0240 0.6633 0.123 Uiso 1 1 calc R
C2 C 0.4736(5) 0.1406(3) 0.7012(3) 0.0481(11) Uani 1 1 d .
C3 C 0.5004(6) 0.1877(4) 0.6381(3) 0.0585(13) Uani 1 1 d .
H3A H 0.5802 0.1719 0.6073 0.070 Uiso 1 1 calc R
C4 C 0.4223(6) 0.2566(4) 0.6147(3) 0.0559(13) Uani 1 1 d .
C5 C 0.4675(9) 0.2973(5) 0.5399(4) 0.099(2) Uani 1 1 d .
H5A H 0.4043 0.3435 0.5313 0.149 Uiso 1 1 calc R
H5B H 0.4466 0.2512 0.4873 0.149 Uiso 1 1 calc R
H5C H 0.5800 0.3228 0.5538 0.149 Uiso 1 1 calc R
C6 C -0.0306(5) 0.1302(3) 0.6016(3) 0.0356(9) Uani 1 1 d .
C7 C -0.0198(5) 0.1964(3) 0.5519(3) 0.0440(10) Uani 1 1 d .
H7A H 0.0491 0.2510 0.5747 0.053 Uiso 1 1 calc R
C8 C -0.1120(6) 0.1799(4) 0.4695(3) 0.0542(12) Uani 1 1 d .
H8A H -0.1058 0.2238 0.4365 0.065 Uiso 1 1 calc R
C9 C -0.2153(6) 0.0979(4) 0.4345(3) 0.0561(13) Uani 1 1 d .
H9A H -0.2791 0.0887 0.3791 0.067 Uiso 1 1 calc R
C10 C -0.2243(6) 0.0312(3) 0.4800(3) 0.0497(11) Uani 1 1 d .
H10A H -0.2911 -0.0236 0.4550 0.060 Uiso 1 1 calc R
C11 C -0.1319(5) 0.0457(3) 0.5650(3) 0.0387(9) Uani 1 1 d .
C12 C 0.1426(4) 0.2089(3) 0.8554(2) 0.0304(8) Uani 1 1 d .
C13 C -0.0551(5) -0.0059(3) 0.6895(3) 0.0343(9) Uani 1 1 d .
C14 C -0.0355(5) -0.0856(3) 0.7277(3) 0.0421(10) Uani 1 1 d .
C15 C -0.1535(7) -0.1615(3) 0.7033(4) 0.0580(13) Uani 1 1 d .
H15A H -0.2508 -0.1605 0.6675 0.070 Uiso 1 1 calc R
C16 C -0.1274(9) -0.2389(4) 0.7321(5) 0.082(2) Uani 1 1 d .
H16A H -0.2065 -0.2899 0.7145 0.099 Uiso 1 1 calc R
C17 C 0.0151(10) -0.2410(4) 0.7867(5) 0.081(2) Uani 1 1 d .
H17A H 0.0312 -0.2930 0.8064 0.097 Uiso 1 1 calc R
C18 C 0.1326(8) -0.1664(4) 0.8118(4) 0.0686(16) Uani 1 1 d .
H18A H 0.2283 -0.1677 0.8489 0.082 Uiso 1 1 calc R
C19 C 0.1092(6) -0.0886(3) 0.7818(3) 0.0508(12) Uani 1 1 d .
H19A H 0.1904 -0.0385 0.7981 0.061 Uiso 1 1 calc R
C20 C 0.0174(4) 0.0847(3) 0.7352(3) 0.0320(8) Uani 1 1 d .
C21 C 0.0562(4) 0.1200(3) 0.8298(2) 0.0319(8) Uani 1 1 d .
C22 C -0.0023(5) 0.0778(3) 0.8918(3) 0.0407(10) Uani 1 1 d .
H22A H -0.0611 0.0198 0.8747 0.049 Uiso 1 1 calc R
C23 C 0.0276(6) 0.1226(3) 0.9787(3) 0.0461(11) Uani 1 1 d .
H23A H -0.0107 0.0946 1.0201 0.055 Uiso 1 1 calc R
C24 C 0.1140(5) 0.2087(3) 1.0040(3) 0.0448(10) Uani 1 1 d .
H24A H 0.1345 0.2381 1.0626 0.054 Uiso 1 1 calc R
C25 C 0.1705(5) 0.2519(3) 0.9437(3) 0.0392(9) Uani 1 1 d .
H25A H 0.2277 0.3102 0.9619 0.047 Uiso 1 1 calc R
C26 C 0.5285(5) 0.3639(3) 0.8840(3) 0.0357(9) Uani 1 1 d .
C27 C 0.5760(5) 0.2860(3) 0.9056(3) 0.0454(10) Uani 1 1 d .
H27A H 0.5095 0.2306 0.8831 0.054 Uiso 1 1 calc R
C28 C 0.7207(6) 0.2915(4) 0.9601(3) 0.0547(12) Uani 1 1 d .
H28A H 0.7531 0.2393 0.9734 0.066 Uiso 1 1 calc R
C29 C 0.8203(6) 0.3743(4) 0.9960(3) 0.0571(13) Uani 1 1 d .
H29A H 0.9180 0.3768 1.0331 0.069 Uiso 1 1 calc R
C30 C 0.7759(6) 0.4511(4) 0.9773(3) 0.0534(12) Uani 1 1 d .
H30A H 0.8420 0.5060 1.0027 0.064 Uiso 1 1 calc R
C31 C 0.6294(5) 0.4480(3) 0.9191(3) 0.0396(10) Uani 1 1 d .
C32 C 0.0779(5) 0.3445(3) 0.7615(2) 0.0335(8) Uani 1 1 d .
C33 C 0.4580(5) 0.5193(3) 0.8390(3) 0.0373(9) Uani 1 1 d .
C34 C 0.4418(5) 0.5970(3) 0.7969(3) 0.0436(10) Uani 1 1 d .
C35 C 0.4996(6) 0.6842(3) 0.8442(4) 0.0565(13) Uani 1 1 d .
H35A H 0.5385 0.6947 0.9041 0.068 Uiso 1 1 calc R
C36 C 0.4998(7) 0.7558(4) 0.8026(5) 0.0750(18) Uani 1 1 d .
H36A H 0.5415 0.8139 0.8343 0.090 Uiso 1 1 calc R
C37 C 0.4387(8) 0.7409(5) 0.7151(5) 0.084(2) Uani 1 1 d .
H37A H 0.4373 0.7893 0.6877 0.101 Uiso 1 1 calc R
C38 C 0.3796(8) 0.6556(5) 0.6675(4) 0.0786(18) Uani 1 1 d .
H38A H 0.3379 0.6459 0.6080 0.094 Uiso 1 1 calc R
C39 C 0.3823(7) 0.5836(4) 0.7086(4) 0.0611(14) Uani 1 1 d .
H39A H 0.3433 0.5254 0.6760 0.073 Uiso 1 1 calc R
C40 C 0.3382(5) 0.4394(3) 0.8168(2) 0.0338(9) Uani 1 1 d .
C41 C 0.1639(5) 0.4327(3) 0.7838(3) 0.0348(9) Uani 1 1 d .
C42 C 0.0826(5) 0.5068(3) 0.7868(3) 0.0450(10) Uani 1 1 d .
H42A H 0.1398 0.5651 0.8017 0.054 Uiso 1 1 calc R
C43 C -0.0852(6) 0.4915(3) 0.7670(3) 0.0517(12) Uani 1 1 d .
H43A H -0.1406 0.5400 0.7681 0.062 Uiso 1 1 calc R
C44 C -0.1698(5) 0.4053(3) 0.7458(3) 0.0470(11) Uani 1 1 d .
H44A H -0.2820 0.3962 0.7336 0.056 Uiso 1 1 calc R
C45 C -0.0912(5) 0.3323(3) 0.7424(3) 0.0399(10) Uani 1 1 d .
H45A H -0.1505 0.2744 0.7274 0.048 Uiso 1 1 calc R
C46 C 0.040(2) 0.5122(13) 0.4719(16) 0.165(9) Uani 0.50 1 d PDU
H46A H 0.0340 0.5355 0.4198 0.248 Uiso 0.50 1 d PR
H46B H -0.0665 0.4902 0.4789 0.248 Uiso 0.50 1 d PR
H46C H 0.0919 0.5591 0.5216 0.248 Uiso 0.50 1 d PR
C47 C 0.5392(14) 0.9404(7) 0.0467(8) 0.162(4) Uani 1 1 d U
H47A H 0.5874 0.9662 0.0046 0.243 Uiso 1 1 d R
H47B H 0.6187 0.9467 0.0987 0.243 Uiso 1 1 d R
H47C H 0.4983 0.8777 0.0226 0.243 Uiso 1 1 d R
N2 N -0.1333(4) -0.0226(2) 0.6075(2) 0.0409(8) Uani 1 1 d .
N4 N 0.5961(4) 0.5239(2) 0.8922(2) 0.0427(8) 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'
O O 0.0106 0.0060 '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
C12 Rh2 C32 92.63(15) .
C12 Rh2 N1 80.81(14) .
C32 Rh2 N1 96.85(14) .
C12 Rh2 N3 97.47(14) .
C32 Rh2 N3 80.22(15) .
N1 Rh2 N3 176.57(12) .
C12 Rh2 O1 88.59(13) .
C32 Rh2 O1 178.63(13) .
N1 Rh2 O1 82.73(12) .
N3 Rh2 O1 100.23(12) .
C12 Rh2 O2 175.08(13) .
C32 Rh2 O2 92.29(14) .
N1 Rh2 O2 98.60(12) .
N3 Rh2 O2 83.37(12) .
O1 Rh2 O2 86.49(12) .
C20 N1 C6 118.9(3) .
C20 N1 Rh2 111.8(2) .
C6 N1 Rh2 129.1(3) .
C40 N3 C26 118.7(3) .
C40 N3 Rh2 112.1(2) .
C26 N3 Rh2 128.8(3) .
C2 O1 Rh2 126.1(3) .
C4 O2 Rh2 125.5(3) .
C46 O3 H3WA 107.2 .
C47 O4 H4WC 109.6 .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O1 C2 C3 127.0(4) .
O1 C2 C1 114.5(5) .
C3 C2 C1 118.5(5) .
C2 C3 C4 127.9(4) .
C2 C3 H3A 116.1 .
C4 C3 H3A 116.1 .
O2 C4 C3 126.8(5) .
O2 C4 C5 114.3(5) .
C3 C4 C5 118.9(5) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
N1 C6 C7 121.7(4) .
N1 C6 C11 118.2(4) .
C7 C6 C11 120.0(4) .
C8 C7 C6 119.3(4) .
C8 C7 H7A 120.3 .
C6 C7 H7A 120.3 .
C7 C8 C9 120.7(5) .
C7 C8 H8A 119.6 .
C9 C8 H8A 119.6 .
C10 C9 C8 121.2(4) .
C10 C9 H9A 119.4 .
C8 C9 H9A 119.4 .
C9 C10 C11 119.7(4) .
C9 C10 H10A 120.1 .
C11 C10 H10A 120.1 .
N2 C11 C10 119.3(4) .
N2 C11 C6 121.5(4) .
C10 C11 C6 119.0(4) .
C25 C12 C21 118.3(4) .
C25 C12 Rh2 128.8(3) .
C21 C12 Rh2 112.7(3) .
N2 C13 C20 120.9(4) .
N2 C13 C14 116.0(4) .
C20 C13 C14 122.9(4) .
C15 C14 C19 118.8(4) .
C15 C14 C13 120.6(4) .
C19 C14 C13 120.3(4) .
C16 C15 C14 120.3(6) .
C16 C15 H15A 119.8 .
C14 C15 H15A 119.8 .
C17 C16 C15 120.5(6) .
C17 C16 H16A 119.7 .
C15 C16 H16A 119.7 .
C18 C17 C16 119.9(5) .
C18 C17 H17A 120.0 .
C16 C17 H17A 120.0 .
C17 C18 C19 120.2(6) .
C17 C18 H18A 119.9 .
C19 C18 H18A 119.9 .
C18 C19 C14 120.2(5) .
C18 C19 H19A 119.9 .
C14 C19 H19A 119.9 .
N1 C20 C13 118.7(3) .
N1 C20 C21 114.0(3) .
C13 C20 C21 127.2(4) .
C22 C21 C12 120.2(4) .
C22 C21 C20 125.2(4) .
C12 C21 C20 114.1(3) .
C23 C22 C21 119.8(4) .
C23 C22 H22A 120.1 .
C21 C22 H22A 120.1 .
C24 C23 C22 120.1(4) .
C24 C23 H23A 119.9 .
C22 C23 H23A 119.9 .
C25 C24 C23 120.9(4) .
C25 C24 H24A 119.5 .
C23 C24 H24A 119.5 .
C24 C25 C12 120.6(4) .
C24 C25 H25A 119.7 .
C12 C25 H25A 119.7 .
N3 C26 C27 121.6(4) .
N3 C26 C31 118.5(4) .
C27 C26 C31 119.8(4) .
C28 C27 C26 119.7(4) .
C28 C27 H27A 120.1 .
C26 C27 H27A 120.1 .
C27 C28 C29 120.9(5) .
C27 C28 H28A 119.5 .
C29 C28 H28A 119.5 .
C30 C29 C28 120.6(4) .
C30 C29 H29A 119.7 .
C28 C29 H29A 119.7 .
C29 C30 C31 120.3(5) .
C29 C30 H30A 119.9 .
C31 C30 H30A 119.9 .
N4 C31 C26 121.5(4) .
N4 C31 C30 119.6(4) .
C26 C31 C30 118.6(4) .
C45 C32 C41 118.4(4) .
C45 C32 Rh2 128.4(3) .
C41 C32 Rh2 113.2(3) .
N4 C33 C40 121.1(4) .
N4 C33 C34 116.0(4) .
C40 C33 C34 122.5(4) .
C39 C34 C35 118.6(5) .
C39 C34 C33 120.6(4) .
C35 C34 C33 120.5(4) .
C36 C35 C34 120.3(5) .
C36 C35 H35A 119.9 .
C34 C35 H35A 119.9 .
C37 C36 C35 120.1(6) .
C37 C36 H36A 120.0 .
C35 C36 H36A 120.0 .
C36 C37 C38 120.5(6) .
C36 C37 H37A 119.7 .
C38 C37 H37A 119.7 .
C37 C38 C39 119.6(6) .
C37 C38 H38A 120.2 .
C39 C38 H38A 120.2 .
C34 C39 C38 120.8(5) .
C34 C39 H39A 119.6 .
C38 C39 H39A 119.6 .
N3 C40 C33 119.5(4) .
N3 C40 C41 113.4(3) .
C33 C40 C41 127.0(4) .
C42 C41 C32 120.8(4) .
C42 C41 C40 124.1(4) .
C32 C41 C40 114.3(3) .
C43 C42 C41 118.9(4) .
C43 C42 H42A 120.6 .
C41 C42 H42A 120.6 .
C44 C43 C42 120.5(4) .
C44 C43 H43A 119.7 .
C42 C43 H43A 119.7 .
C43 C44 C45 121.0(4) .
C43 C44 H44A 119.5 .
C45 C44 H44A 119.5 .
C44 C45 C32 120.4(4) .
C44 C45 H45A 119.8 .
C32 C45 H45A 119.8 .
C46 C46 O3 95.8(19) 2_566
C46 C46 H46A 144.8 2_566
O3 C46 H46A 111.4 .
C46 C46 H46B 37.3 2_566
O3 C46 H46B 110.1 .
H46A C46 H46B 109.5 .
C46 C46 H46C 81.9 2_566
O3 C46 H46C 106.9 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
O4 C47 H47A 108.7 .
O4 C47 H47B 111.6 .
H47A C47 H47B 109.5 .
O4 C47 H47C 108.1 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C13 N2 C11 118.4(4) .
C33 N4 C31 118.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh2 C12 1.964(4) .
Rh2 C32 1.966(4) .
Rh2 N1 2.038(3) .
Rh2 N3 2.056(3) .
Rh2 O1 2.159(3) .
Rh2 O2 2.170(3) .
N1 C20 1.338(5) .
N1 C6 1.387(5) .
N3 C40 1.339(5) .
N3 C26 1.388(5) .
O1 C2 1.264(5) .
O2 C4 1.268(6) .
O3 C46 1.376(10) .
O3 H3WA 0.9599 .
O4 C47 1.378(12) .
O4 H4WC 0.9601 .
C1 C2 1.520(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.373(7) .
C3 C4 1.397(8) .
C3 H3A 0.9300 .
C4 C5 1.522(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.405(6) .
C6 C11 1.422(6) .
C7 C8 1.371(6) .
C7 H7A 0.9300 .
C8 C9 1.399(7) .
C8 H8A 0.9300 .
C9 C10 1.363(7) .
C9 H9A 0.9300 .
C10 C11 1.408(6) .
C10 H10A 0.9300 .
C11 N2 1.352(6) .
C12 C25 1.398(5) .
C12 C21 1.415(5) .
C13 N2 1.322(5) .
C13 C20 1.446(5) .
C13 C14 1.482(6) .
C14 C15 1.385(6) .
C14 C19 1.395(6) .
C15 C16 1.383(8) .
C15 H15A 0.9300 .
C16 C17 1.379(9) .
C16 H16A 0.9300 .
C17 C18 1.368(9) .
C17 H17A 0.9300 .
C18 C19 1.394(7) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.462(5) .
C21 C22 1.399(6) .
C22 C23 1.384(6) .
C22 H22A 0.9300 .
C23 C24 1.379(7) .
C23 H23A 0.9300 .
C24 C25 1.377(6) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.397(6) .
C26 C31 1.414(6) .
C27 C28 1.369(6) .
C27 H27A 0.9300 .
C28 C29 1.396(7) .
C28 H28A 0.9300 .
C29 C30 1.354(7) .
C29 H29A 0.9300 .
C30 C31 1.416(6) .
C30 H30A 0.9300 .
C31 N4 1.363(6) .
C32 C45 1.403(6) .
C32 C41 1.405(6) .
C33 N4 1.316(5) .
C33 C40 1.437(5) .
C33 C34 1.487(6) .
C34 C39 1.376(7) .
C34 C35 1.387(6) .
C35 C36 1.386(8) .
C35 H35A 0.9300 .
C36 C37 1.364(9) .
C36 H36A 0.9300 .
C37 C38 1.366(9) .
C37 H37A 0.9300 .
C38 C39 1.388(8) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.475(5) .
C41 C42 1.404(6) .
C42 C43 1.391(6) .
C42 H42A 0.9300 .
C43 C44 1.374(6) .
C43 H43A 0.9300 .
C44 C45 1.375(6) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C46 1.29(4) 2_566
C46 H46A 0.9599 .
C46 H46B 0.9601 .
C46 H46C 0.9601 .
C47 H47A 0.9601 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
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
C12 Rh2 N1 C20 -23.7(3)
C32 Rh2 N1 C20 -115.3(3)
N3 Rh2 N1 C20 -84(2)
O1 Rh2 N1 C20 66.0(3)
O2 Rh2 N1 C20 151.3(3)
C12 Rh2 N1 C6 160.6(3)
C32 Rh2 N1 C6 69.0(3)
N3 Rh2 N1 C6 100(2)
O1 Rh2 N1 C6 -109.7(3)
O2 Rh2 N1 C6 -24.4(3)
C12 Rh2 N3 C40 -115.4(3)
C32 Rh2 N3 C40 -24.0(3)
N1 Rh2 N3 C40 -56(2)
O1 Rh2 N3 C40 154.6(3)
O2 Rh2 N3 C40 69.4(3)
C12 Rh2 N3 C26 71.8(3)
C32 Rh2 N3 C26 163.1(3)
N1 Rh2 N3 C26 131.4(19)
O1 Rh2 N3 C26 -18.2(3)
O2 Rh2 N3 C26 -103.4(3)
C12 Rh2 O1 C2 -175.3(3)
C32 Rh2 O1 C2 31(6)
N1 Rh2 O1 C2 103.8(3)
N3 Rh2 O1 C2 -78.0(3)
O2 Rh2 O1 C2 4.6(3)
C12 Rh2 O2 C4 -1.8(17)
C32 Rh2 O2 C4 178.3(4)
N1 Rh2 O2 C4 -84.4(4)
N3 Rh2 O2 C4 98.4(4)
O1 Rh2 O2 C4 -2.3(4)
Rh2 O1 C2 C3 -4.4(7)
Rh2 O1 C2 C1 174.5(3)
O1 C2 C3 C4 -0.1(9)
C1 C2 C3 C4 -179.0(5)
Rh2 O2 C4 C3 -0.5(7)
Rh2 O2 C4 C5 180.0(4)
C2 C3 C4 O2 2.9(9)
C2 C3 C4 C5 -177.7(5)
C20 N1 C6 C7 172.5(4)
Rh2 N1 C6 C7 -12.1(5)
C20 N1 C6 C11 -3.1(5)
Rh2 N1 C6 C11 172.3(3)
N1 C6 C7 C8 -173.2(4)
C11 C6 C7 C8 2.3(6)
C6 C7 C8 C9 -0.4(7)
C7 C8 C9 C10 -1.8(8)
C8 C9 C10 C11 2.0(7)
C9 C10 C11 N2 -175.7(4)
C9 C10 C11 C6 -0.1(7)
N1 C6 C11 N2 -10.9(6)
C7 C6 C11 N2 173.4(4)
N1 C6 C11 C10 173.6(4)
C7 C6 C11 C10 -2.1(6)
C32 Rh2 C12 C25 -69.4(4)
N1 Rh2 C12 C25 -166.0(4)
N3 Rh2 C12 C25 11.0(4)
O1 Rh2 C12 C25 111.2(4)
O2 Rh2 C12 C25 110.6(15)
C32 Rh2 C12 C21 114.2(3)
N1 Rh2 C12 C21 17.7(3)
N3 Rh2 C12 C21 -165.3(3)
O1 Rh2 C12 C21 -65.2(3)
O2 Rh2 C12 C21 -65.7(16)
N2 C13 C14 C15 -33.4(6)
C20 C13 C14 C15 151.7(4)
N2 C13 C14 C19 140.1(4)
C20 C13 C14 C19 -34.8(6)
C19 C14 C15 C16 -0.3(7)
C13 C14 C15 C16 173.3(5)
C14 C15 C16 C17 1.3(9)
C15 C16 C17 C18 -0.9(10)
C16 C17 C18 C19 -0.5(9)
C17 C18 C19 C14 1.4(8)
C15 C14 C19 C18 -1.0(7)
C13 C14 C19 C18 -174.6(4)
C6 N1 C20 C13 17.4(5)
Rh2 N1 C20 C13 -158.8(3)
C6 N1 C20 C21 -159.3(3)
Rh2 N1 C20 C21 24.5(4)
N2 C13 C20 N1 -19.4(5)
C14 C13 C20 N1 155.2(4)
N2 C13 C20 C21 156.7(4)
C14 C13 C20 C21 -28.6(6)
C25 C12 C21 C22 1.4(6)
Rh2 C12 C21 C22 178.2(3)
C25 C12 C21 C20 173.4(3)
Rh2 C12 C21 C20 -9.9(4)
N1 C20 C21 C22 161.3(4)
C13 C20 C21 C22 -15.1(6)
N1 C20 C21 C12 -10.2(5)
C13 C20 C21 C12 173.5(4)
C12 C21 C22 C23 -1.4(6)
C20 C21 C22 C23 -172.4(4)
C21 C22 C23 C24 0.4(7)
C22 C23 C24 C25 0.7(7)
C23 C24 C25 C12 -0.6(7)
C21 C12 C25 C24 -0.4(6)
Rh2 C12 C25 C24 -176.6(3)
C40 N3 C26 C27 176.4(4)
Rh2 N3 C26 C27 -11.2(6)
C40 N3 C26 C31 -0.8(5)
Rh2 N3 C26 C31 171.6(3)
N3 C26 C27 C28 -177.8(4)
C31 C26 C27 C28 -0.6(7)
C26 C27 C28 C29 1.4(8)
C27 C28 C29 C30 -0.3(8)
C28 C29 C30 C31 -1.6(8)
N3 C26 C31 N4 -10.1(6)
C27 C26 C31 N4 172.7(4)
N3 C26 C31 C30 176.1(4)
C27 C26 C31 C30 -1.2(6)
C29 C30 C31 N4 -171.7(5)
C29 C30 C31 C26 2.3(7)
C12 Rh2 C32 C45 -66.2(4)
N1 Rh2 C32 C45 14.8(4)
N3 Rh2 C32 C45 -163.4(4)
O1 Rh2 C32 C45 87(6)
O2 Rh2 C32 C45 113.8(4)
C12 Rh2 C32 C41 115.8(3)
N1 Rh2 C32 C41 -163.2(3)
N3 Rh2 C32 C41 18.7(3)
O1 Rh2 C32 C41 -91(6)
O2 Rh2 C32 C41 -64.2(3)
N4 C33 C34 C39 133.4(5)
C40 C33 C34 C39 -40.3(6)
N4 C33 C34 C35 -40.9(6)
C40 C33 C34 C35 145.4(4)
C39 C34 C35 C36 -1.2(7)
C33 C34 C35 C36 173.2(5)
C34 C35 C36 C37 1.8(9)
C35 C36 C37 C38 -1.1(10)
C36 C37 C38 C39 -0.2(10)
C35 C34 C39 C38 -0.1(8)
C33 C34 C39 C38 -174.5(5)
C37 C38 C39 C34 0.8(9)
C26 N3 C40 C33 13.6(5)
Rh2 N3 C40 C33 -160.0(3)
C26 N3 C40 C41 -162.4(3)
Rh2 N3 C40 C41 24.0(4)
N4 C33 C40 N3 -17.1(6)
C34 C33 C40 N3 156.3(4)
N4 C33 C40 C41 158.3(4)
C34 C33 C40 C41 -28.2(6)
C45 C32 C41 C42 -0.2(6)
Rh2 C32 C41 C42 178.0(3)
C45 C32 C41 C40 170.4(4)
Rh2 C32 C41 C40 -11.4(4)
N3 C40 C41 C42 161.3(4)
C33 C40 C41 C42 -14.4(7)
N3 C40 C41 C32 -8.9(5)
C33 C40 C41 C32 175.4(4)
C32 C41 C42 C43 -0.1(7)
C40 C41 C42 C43 -169.7(4)
C41 C42 C43 C44 0.7(7)
C42 C43 C44 C45 -1.0(7)
C43 C44 C45 C32 0.7(7)
C41 C32 C45 C44 -0.1(6)
Rh2 C32 C45 C44 -178.0(3)
C20 C13 N2 C11 5.6(6)
C14 C13 N2 C11 -169.4(4)
C10 C11 N2 C13 -175.2(4)
C6 C11 N2 C13 9.3(6)
C40 C33 N4 C31 6.3(6)
C34 C33 N4 C31 -167.6(4)
C26 C31 N4 C33 7.0(6)
C30 C31 N4 C33 -179.1(4)
