#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501877.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_4501877
loop_
_publ_author_name
'Laurila, Elina'
'Oresmaa, Larisa'
'Niskanen, Mika'
'Hirva, Pipsa'
'Haukka, Matti'
_publ_section_title
;
 Metal−Metal Interactions in Stacked Mononuclear and Dinuclear
 Rhodium 2,2′-Biimidazole Carbonyl Complexes
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3775
_journal_paper_doi               10.1021/cg100606f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
'6(C8 H6 N4 O2 Rh), C2 Cl2 O2 Rh, C H2 Cl2, 4(H2 O), 5(Cl)'
_chemical_formula_sum            'C51 H46 Cl9 N24 O18 Rh7'
_chemical_formula_weight         2322.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.575(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.799(2)
_cell_length_b                   10.0230(3)
_cell_length_c                   20.4587(11)
_cell_measurement_reflns_used    37604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.62
_cell_volume                     7541.6(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1f (Brandenburg, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'greenish brown'
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0434
_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)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                4228
_reflns_number_total             6330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100606f_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.116109(13) 1.23849(4) 0.12138(2) 0.01653(12) Uani 1 1 d .
Rh3 Rh 0.0000 0.27615(6) 0.2500 0.01885(16) Uani 1 2 d S
Cl3 Cl 0.02573(4) 0.11260(13) 0.19759(8) 0.0261(3) Uani 1 1 d .
Cl4 Cl 0.19269(4) 0.45548(15) -0.16414(8) 0.0324(4) Uani 1 1 d .
Cl5 Cl 0.19093(4) 0.88105(14) -0.10591(8) 0.0279(4) Uani 1 1 d .
Cl6 Cl 0.2500 1.2500 0.0000 0.0376(6) Uani 1 2 d S
Cl7 Cl -0.03588(7) 0.7159(2) 0.19778(14) 0.0829(8) Uani 1 1 d .
O1 O 0.03545(13) 1.2533(4) 0.0526(2) 0.0319(10) Uani 1 1 d .
O2 O 0.11125(12) 1.2487(4) 0.2641(2) 0.0290(10) Uani 1 1 d .
O5 O 0.23585(11) 0.6218(4) -0.0414(2) 0.0266(10) Uani 1 1 d .
H5O H 0.2310 0.5765 -0.0847 0.040 Uiso 1 1 d R
H5P H 0.2264 0.6951 -0.0532 0.040 Uiso 1 1 d R
O6 O 0.30678(14) 1.3540(4) 0.1890(2) 0.0457(13) Uani 1 1 d .
H6O H 0.3086 1.2648 0.1740 0.068 Uiso 1 1 d R
H6P H 0.3103 1.4029 0.1566 0.068 Uiso 1 1 d R
O31 O 0.03299(14) 0.4750(4) 0.1802(3) 0.0507(15) Uani 1 1 d .
N1 N 0.17264(13) 1.2309(4) 0.1571(2) 0.0170(11) Uani 1 1 d .
N2 N 0.22374(13) 1.2245(4) 0.1335(2) 0.0184(11) Uani 1 1 d .
H2N H 0.2392 1.2219 0.1101 0.022 Uiso 1 1 calc R
N3 N 0.12741(13) 1.2303(4) 0.0290(2) 0.0161(10) Uani 1 1 d .
N4 N 0.16836(13) 1.2269(4) -0.0249(2) 0.0182(11) Uani 1 1 d .
H4N H 0.1895 1.2262 -0.0320 0.022 Uiso 1 1 calc R
C1 C 0.06593(18) 1.2473(5) 0.0805(3) 0.0207(13) Uani 1 1 d .
C2 C 0.11198(16) 1.2451(5) 0.2092(3) 0.0201(13) Uani 1 1 d .
C5 C 0.20061(16) 1.2295(5) 0.2176(3) 0.0204(13) Uani 1 1 d .
H5 H 0.1981 1.2316 0.2623 0.024 Uiso 1 1 calc R
C6 C 0.23245(16) 1.2245(5) 0.2039(3) 0.0206(13) Uani 1 1 d .
H6 H 0.2562 1.2216 0.2366 0.025 Uiso 1 1 calc R
C8 C 0.18723(15) 1.2293(5) 0.1064(3) 0.0148(12) Uani 1 1 d .
C9 C 0.16308(16) 1.2289(5) 0.0369(3) 0.0174(13) Uani 1 1 d .
C11 C 0.13504(16) 1.2261(5) -0.0747(3) 0.0211(13) Uani 1 1 d .
H11 H 0.1304 1.2245 -0.1231 0.025 Uiso 1 1 calc R
C12 C 0.10979(17) 1.2281(5) -0.0413(3) 0.0233(14) Uani 1 1 d .
H12 H 0.0842 1.2280 -0.0628 0.028 Uiso 1 1 calc R
C31 C 0.01971(17) 0.4005(6) 0.2077(3) 0.0277(15) Uani 1 1 d .
C25 C 0.0000 0.8023(10) 0.2500 0.066(4) Uani 1 2 d S
H25A H -0.0093 0.8610 0.2796 0.079 Uiso 0.50 1 calc PR
H25B H 0.0093 0.8610 0.2204 0.079 Uiso 0.50 1 calc PR
Rh1B Rh 0.093584(12) 0.91130(4) 0.09845(2) 0.01806(12) Uani 1 1 d .
O1B O 0.10639(12) 0.9209(4) 0.2508(2) 0.0319(10) Uani 1 1 d .
O2B O 0.01293(12) 0.9061(4) 0.0678(2) 0.0339(11) Uani 1 1 d .
N1B N 0.14803(12) 0.9048(4) 0.1040(2) 0.0152(10) Uani 1 1 d .
N2B N 0.18909(12) 0.8972(4) 0.0512(2) 0.0183(11) Uani 1 1 d .
H2M H 0.1991 0.8943 0.0182 0.022 Uiso 1 1 calc R
N3B N 0.08949(13) 0.9091(4) -0.0054(2) 0.0192(11) Uani 1 1 d .
N4B N 0.11657(12) 0.8969(4) -0.0844(2) 0.0190(11) Uani 1 1 d .
H4M H 0.1339 0.8914 -0.1034 0.023 Uiso 1 1 calc R
C1B C 0.04376(18) 0.9120(5) 0.0817(3) 0.0215(13) Uani 1 1 d .
C2B C 0.10180(16) 0.9174(5) 0.1937(3) 0.0207(13) Uani 1 1 d .
C5B C 0.18165(15) 0.9043(5) 0.1535(3) 0.0183(13) Uani 1 1 d .
H5B H 0.1863 0.9065 0.2020 0.022 Uiso 1 1 calc R
C6B C 0.20734(16) 0.9000(5) 0.1207(3) 0.0202(13) Uani 1 1 d .
H6B H 0.2330 0.8991 0.1420 0.024 Uiso 1 1 calc R
C8B C 0.15322(15) 0.8995(5) 0.0425(3) 0.0172(13) Uani 1 1 d .
C9B C 0.12108(15) 0.9010(5) -0.0170(3) 0.0153(12) Uani 1 1 d .
C10B C 0.07963(16) 0.9028(5) -0.1188(3) 0.0227(13) Uani 1 1 d .
H10B H 0.0680 0.9017 -0.1673 0.027 Uiso 1 1 calc R
C11B C 0.06332(16) 0.9107(5) -0.0689(3) 0.0207(13) Uani 1 1 d .
H11B H 0.0379 0.9164 -0.0769 0.025 Uiso 1 1 calc R
Rh1C Rh 0.107441(12) 0.57415(4) 0.08738(2) 0.01637(12) Uani 1 1 d .
O1C O 0.02626(12) 0.5979(4) 0.0426(2) 0.0342(11) Uani 1 1 d .
O2C O 0.10919(12) 0.5973(4) 0.2344(2) 0.0310(10) Uani 1 1 d .
N1C N 0.10900(13) 0.5687(4) -0.0127(2) 0.0187(11) Uani 1 1 d .
N2C N 0.14061(14) 0.5497(4) -0.0844(2) 0.0225(11) Uani 1 1 d .
H4L H 0.1592 0.5436 -0.1000 0.027 Uiso 1 1 calc R
N3C N 0.16314(13) 0.5588(4) 0.1040(2) 0.0173(11) Uani 1 1 d .
N4C N 0.20835(13) 0.5543(4) 0.0609(3) 0.0200(11) Uani 1 1 d .
H2L H 0.2204 0.5542 0.0312 0.024 Uiso 1 1 calc R
C1C C 0.05702(18) 0.5889(5) 0.0610(3) 0.0232(14) Uani 1 1 d .
C2C C 0.10909(16) 0.5853(5) 0.1792(3) 0.0213(13) Uani 1 1 d .
C5C C 0.19503(15) 0.5533(5) 0.1579(3) 0.0185(13) Uani 1 1 d .
H5C H 0.1972 0.5520 0.2054 0.022 Uiso 1 1 calc R
C6C C 0.22317(16) 0.5501(5) 0.1314(3) 0.0193(13) Uani 1 1 d .
H6C H 0.2483 0.5458 0.1570 0.023 Uiso 1 1 calc R
C8C C 0.17196(15) 0.5586(5) 0.0456(3) 0.0168(13) Uani 1 1 d .
C9C C 0.14210(16) 0.5594(5) -0.0183(3) 0.0192(13) Uani 1 1 d .
C11C C 0.10457(17) 0.5510(5) -0.1233(3) 0.0250(14) Uani 1 1 d .
H11C H 0.0950 0.5441 -0.1721 0.030 Uiso 1 1 calc R
C12C C 0.08498(18) 0.5643(5) -0.0785(3) 0.0253(14) Uani 1 1 d .
H12C H 0.0593 0.5694 -0.0908 0.030 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 Rh1 C1 91.9(3) . . yes
C2 Rh1 N3 173.1(2) . . ?
C1 Rh1 N3 95.0(2) . . ?
C2 Rh1 N1 93.9(2) . . ?
C1 Rh1 N1 174.2(2) . . ?
N3 Rh1 N1 79.24(18) . . yes
C2 Rh1 Rh1B 94.04(15) . . ?
C1 Rh1 Rh1B 78.27(15) . . ?
N3 Rh1 Rh1B 87.44(11) . . ?
N1 Rh1 Rh1B 102.12(11) . . ?
C2 Rh1 Rh1C 97.38(15) . 1_565 ?
C1 Rh1 Rh1C 80.87(15) . 1_565 ?
N3 Rh1 Rh1C 83.67(10) . 1_565 ?
N1 Rh1 Rh1C 97.54(11) . 1_565 ?
Rh1B Rh1 Rh1C 156.49(2) . 1_565 yes
C31 Rh3 C31 93.5(3) 2 . ?
C31 Rh3 Cl3 178.71(18) 2 . ?
C31 Rh3 Cl3 87.51(17) . . yes
C31 Rh3 Cl3 87.52(17) 2 2 ?
C31 Rh3 Cl3 178.71(18) . 2 ?
Cl3 Rh3 Cl3 91.47(7) . 2 ?
H5O O5 H5P 102.4 . . ?
H6O O6 H6P 103.8 . . ?
C8 N1 C5 107.1(5) . . ?
C8 N1 Rh1 112.9(4) . . ?
C5 N1 Rh1 139.9(4) . . ?
C8 N2 C6 107.9(4) . . ?
C8 N2 H2N 126.1 . . ?
C6 N2 H2N 126.1 . . ?
C9 N3 C12 105.9(5) . . ?
C9 N3 Rh1 113.6(4) . . ?
C12 N3 Rh1 140.5(4) . . ?
C9 N4 C11 108.0(5) . . ?
C9 N4 H4N 126.0 . . ?
C11 N4 H4N 126.0 . . ?
O1 C1 Rh1 176.9(5) . . ?
O2 C2 Rh1 176.7(5) . . ?
C6 C5 N1 109.1(5) . . ?
C6 C5 H5 125.4 . . ?
N1 C5 H5 125.4 . . ?
C5 C6 N2 106.4(5) . . ?
C5 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
N1 C8 N2 109.5(5) . . ?
N1 C8 C9 117.9(5) . . ?
N2 C8 C9 132.6(5) . . ?
N3 C9 N4 110.3(5) . . ?
N3 C9 C8 116.3(5) . . ?
N4 C9 C8 133.4(5) . . ?
C12 C11 N4 106.7(5) . . ?
C12 C11 H11 126.7 . . ?
N4 C11 H11 126.7 . . ?
C11 C12 N3 109.0(5) . . ?
C11 C12 H12 125.5 . . ?
N3 C12 H12 125.5 . . ?
O31 C31 Rh3 177.1(5) . . ?
Cl7 C25 Cl7 118.7(6) . 2 ?
Cl7 C25 H25A 107.6 . . ?
Cl7 C25 H25A 107.6 2 . ?
Cl7 C25 H25B 107.6 . . ?
Cl7 C25 H25B 107.6 2 . ?
H25A C25 H25B 107.1 . . ?
C1B Rh1B C2B 90.8(2) . . yes
C1B Rh1B N3B 94.3(2) . . ?
C2B Rh1B N3B 174.7(2) . . ?
C1B Rh1B N1B 172.7(2) . . ?
C2B Rh1B N1B 96.3(2) . . ?
N3B Rh1B N1B 78.55(17) . . yes
C1B Rh1B Rh1 103.29(16) . . ?
C2B Rh1B Rh1 82.73(16) . . ?
N3B Rh1B Rh1 94.84(11) . . ?
N1B Rh1B Rh1 79.06(11) . . ?
C1B Rh1B Rh1C 99.63(16) . . ?
C2B Rh1B Rh1C 97.01(15) . . ?
N3B Rh1B Rh1C 83.39(11) . . ?
N1B Rh1B Rh1C 78.19(11) . . ?
Rh1 Rh1B Rh1C 157.080(18) . . yes
C8B N1B C5B 107.5(4) . . ?
C8B N1B Rh1B 113.8(4) . . ?
C5B N1B Rh1B 138.7(3) . . ?
C8B N2B C6B 107.9(4) . . ?
C8B N2B H2M 126.0 . . ?
C6B N2B H2M 126.0 . . ?
C9B N3B C11B 106.2(4) . . ?
C9B N3B Rh1B 114.2(4) . . ?
C11B N3B Rh1B 139.5(3) . . ?
C9B N4B C10B 107.4(4) . . ?
C9B N4B H4M 126.3 . . ?
C10B N4B H4M 126.3 . . ?
O2B C1B Rh1B 175.2(5) . . ?
O1B C2B Rh1B 179.3(5) . . ?
C6B C5B N1B 107.9(5) . . ?
C6B C5B H5B 126.0 . . ?
N1B C5B H5B 126.0 . . ?
C5B C6B N2B 107.0(5) . . ?
C5B C6B H6B 126.5 . . ?
N2B C6B H6B 126.5 . . ?
N1B C8B N2B 109.6(5) . . ?
N1B C8B C9B 116.5(5) . . ?
N2B C8B C9B 133.9(5) . . ?
N3B C9B N4B 111.3(5) . . ?
N3B C9B C8B 116.8(5) . . ?
N4B C9B C8B 131.9(5) . . ?
C11B C10B N4B 105.9(5) . . ?
C11B C10B H10B 127.1 . . ?
N4B C10B H10B 127.1 . . ?
C10B C11B N3B 109.2(5) . . ?
C10B C11B H11B 125.4 . . ?
N3B C11B H11B 125.4 . . ?
C1C Rh1C C2C 89.0(3) . . yes
C1C Rh1C N1C 94.3(2) . . ?
C2C Rh1C N1C 176.0(2) . . ?
C1C Rh1C N3C 173.0(2) . . ?
C2C Rh1C N3C 98.0(2) . . ?
N1C Rh1C N3C 78.67(18) . . yes
C1C Rh1C Rh1 99.36(16) . 1_545 ?
C2C Rh1C Rh1 83.37(16) . 1_545 ?
N1C Rh1C Rh1 98.22(11) . 1_545 ?
N3C Rh1C Rh1 82.24(10) . 1_545 ?
C1C Rh1C Rh1B 76.66(16) . . ?
C2C Rh1C Rh1B 80.25(16) . . ?
N1C Rh1C Rh1B 98.37(11) . . ?
N3C Rh1C Rh1B 103.74(10) . . ?
Rh1 Rh1C Rh1B 163.186(17) 1_545 . yes
C9C N1C C12C 106.7(5) . . ?
C9C N1C Rh1C 114.9(4) . . ?
C12C N1C Rh1C 138.3(4) . . ?
C9C N2C C11C 107.1(5) . . ?
C9C N2C H4L 126.5 . . ?
C11C N2C H4L 126.5 . . ?
C8C N3C C5C 107.1(4) . . ?
C8C N3C Rh1C 113.6(4) . . ?
C5C N3C Rh1C 139.2(4) . . ?
C8C N4C C6C 107.7(4) . . ?
C8C N4C H2L 126.2 . . ?
C6C N4C H2L 126.2 . . ?
O1C C1C Rh1C 177.6(5) . . ?
O2C C2C Rh1C 176.9(5) . . ?
C6C C5C N3C 108.2(5) . . ?
C6C C5C H5C 125.9 . . ?
N3C C5C H5C 125.9 . . ?
C5C C6C N4C 107.2(5) . . ?
C5C C6C H6C 126.4 . . ?
N4C C6C H6C 126.4 . . ?
N3C C8C N4C 109.8(5) . . ?
N3C C8C C9C 116.6(5) . . ?
N4C C8C C9C 133.6(5) . . ?
N1C C9C N2C 111.1(5) . . ?
N1C C9C C8C 116.1(5) . . ?
N2C C9C C8C 132.7(5) . . ?
N2C C11C C12C 107.0(5) . . ?
N2C C11C H11C 126.5 . . ?
C12C C11C H11C 126.5 . . ?
C11C C12C N1C 108.1(5) . . ?
C11C C12C H12C 125.9 . . ?
N1C C12C H12C 125.9 . . ?
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 C2 1.854(6) . yes
Rh1 C1 1.860(7) . yes
Rh1 N3 2.073(4) . yes
Rh1 N1 2.081(5) . yes
Rh1 Rh1B 3.3878(6) . yes
Rh1 Rh1C 3.4303(6) 1_565 yes
Rh3 C31 1.819(6) 2 yes
Rh3 C31 1.819(6) . yes
Rh3 Cl3 2.3484(13) . yes
Rh3 Cl3 2.3485(13) 2 yes
Cl7 C25 1.698(5) . ?
O1 C1 1.139(7) . ?
O2 C2 1.134(7) . ?
O5 H5O 0.9591 . ?
O5 H5P 0.8225 . ?
O6 H6O 0.9547 . ?
O6 H6P 0.8689 . ?
O31 C31 1.151(7) . ?
N1 C8 1.330(7) . ?
N1 C5 1.362(8) . ?
N2 C8 1.348(7) . ?
N2 C6 1.370(7) . ?
N2 H2N 0.8800 . ?
N3 C9 1.341(7) . ?
N3 C12 1.381(7) . ?
N4 C9 1.343(7) . ?
N4 C11 1.367(8) . ?
N4 H4N 0.8800 . ?
C5 C6 1.352(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.433(8) . ?
C11 C12 1.361(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C25 Cl7 1.698(5) 2 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Rh1B C1B 1.853(6) . yes
Rh1B C2B 1.872(6) . yes
Rh1B N3B 2.079(5) . yes
Rh1B N1B 2.080(4) . yes
Rh1B Rh1C 3.4405(6) . yes
O1B C2B 1.126(7) . ?
O2B C1B 1.140(7) . ?
N1B C8B 1.337(7) . ?
N1B C5B 1.373(7) . ?
N2B C8B 1.346(7) . ?
N2B C6B 1.371(7) . ?
N2B H2M 0.8800 . ?
N3B C9B 1.323(6) . ?
N3B C11B 1.371(7) . ?
N4B C9B 1.334(7) . ?
N4B C10B 1.383(7) . ?
N4B H4M 0.8800 . ?
C5B C6B 1.368(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C8B C9B 1.439(8) . ?
C10B C11B 1.365(7) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
Rh1C C1C 1.862(7) . yes
Rh1C C2C 1.863(6) . yes
Rh1C N1C 2.069(4) . yes
Rh1C N3C 2.084(5) . yes
Rh1C Rh1 3.4303(6) 1_545 yes
O1C C1C 1.135(7) . ?
O2C C2C 1.135(6) . ?
N1C C9C 1.329(7) . ?
N1C C12C 1.371(8) . ?
N2C C9C 1.338(7) . ?
N2C C11C 1.371(8) . ?
N2C H4L 0.8800 . ?
N3C C8C 1.343(6) . ?
N3C C5C 1.371(7) . ?
N4C C8C 1.346(7) . ?
N4C C6C 1.372(7) . ?
N4C H2L 0.8800 . ?
C5C C6C 1.365(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C8C C9C 1.445(8) . ?
C11C C12C 1.372(8) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5O Cl4 0.96 2.19 3.035(4) 146.6 . yes
O5 H5P Cl5 0.82 2.36 3.173(4) 168.3 . yes
O6 H6O Cl4 0.95 2.22 3.144(4) 163.8 7_565 yes
O6 H6P Cl5 0.87 2.39 3.169(5) 148.7 7_575 yes
N2 H2N Cl6 0.88 2.43 3.214(4) 148.0 . yes
N4 H4N Cl6 0.88 2.24 3.053(5) 153.9 . yes
N2B H2M O5 0.88 2.42 2.989(5) 122.6 7_565 yes
N2B H2M Cl5 0.88 2.46 3.243(5) 148.3 . yes
N4B H4M Cl5 0.88 2.23 3.058(4) 156.4 . yes
N2C H4L Cl4 0.88 2.30 3.120(5) 155.9 . yes
N4C H2L O5 0.88 1.89 2.721(6) 156.0 . yes
