#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114086.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_7114086
loop_
_publ_author_name
'Willems, Sander T. H.'
'Russcher, Jaap C.'
'Budzelaar, Peter H. M.'
'Bruin, Bas de'
'Gelder, René de'
'Smits, Jan M. M.'
'W. Gal, Anton'
_publ_section_title
;
 Spontaneous disproportionation of rhodium(i) bisoxazolinates to
 rhodium(ii)Electronic supplementary information (ESI) available:
 synthetic procedures (including 1H NMR, 13C NMR and elemental analysis
 data), EPR spectrum and cyclic voltammogram. See
 http://www.rsc.org/suppdata/cc/b1/b110183h/
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              148
_journal_paper_doi               10.1039/b110183h
_journal_year                    2002
_chemical_formula_sum            'C30 H50 N4 O4 Rh'
_chemical_formula_weight         633.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-10-30
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.2252(9)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.5080(4)
_cell_length_b                   10.9760(2)
_cell_length_c                   17.9908(3)
_cell_measurement_reflns_used    17110
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      1.180
_cell_volume                     3113.58(11)
_computing_data_collection       'Nonius "Collect" program suite'
_computing_data_reduction        'Nonius "DENZO SMN" program suite'
_computing_molecular_graphics
;
PLUTON (Spek, 1993),
PLATON (Spek, 1990, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measurement_device       'Nonius KappaCCD on rotating anode'
_diffrn_measurement_method       'area detector φ and ω scan'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17110
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown-red'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_Flack   -0.024(17)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0282
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0399P)²+0.7031P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0792
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_obs         0.0765
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                10348
_reflns_number_observed          10348
_reflns_number_total             10938
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110183h.txt
_cod_data_source_block           SAND1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (88
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (152
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7114086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.249339(10) 0.182793(15) 0.556869(9) 0.01497(6) Uani 1 d .
N1 N 0.25136(14) -0.0013(2) 0.54144(12) 0.0167(4) Uani 1 d .
C2 C 0.31837(16) -0.0890(3) 0.58370(14) 0.0179(5) Uani 1 d .
H2 H 0.3742 -0.0604 0.5792 0.022 Uiso 1 calc R
C3 C 0.29242(18) -0.2040(3) 0.53414(15) 0.0255(6) Uani 1 d .
H3A H 0.3222 -0.2090 0.4939 0.031 Uiso 1 calc R
H3B H 0.3051 -0.2782 0.5668 0.031 Uiso 1 calc R
O4 O 0.20220(13) -0.18946(18) 0.49918(11) 0.0257(4) Uani 1 d .
C5 C 0.18586(18) -0.0673(2) 0.50109(15) 0.0192(5) Uani 1 d .
C6 C 0.10377(18) -0.0301(3) 0.46277(15) 0.0232(6) Uani 1 d .
H6 H 0.0636 -0.0888 0.4356 0.028 Uiso 1 calc R
C7 C 0.07873(18) 0.0901(3) 0.46300(16) 0.0204(6) Uani 1 d .
O8 O -0.00368(13) 0.1126(2) 0.42277(13) 0.0300(5) Uani 1 d .
C9 C -0.0195(2) 0.2385(3) 0.4378(2) 0.0321(7) Uani 1 d .
H9A H -0.0473 0.2449 0.4793 0.038 Uiso 1 calc R
H9B H -0.0557 0.2785 0.3902 0.038 Uiso 1 calc R
C10 C 0.06936(19) 0.2959(3) 0.46360(18) 0.0238(6) Uani 1 d .
H10 H 0.0727 0.3532 0.5076 0.029 Uiso 1 calc R
N11 N 0.12330(12) 0.1870(3) 0.49453(10) 0.0186(4) Uani 1 d .
C12 C 0.32615(18) -0.1062(3) 0.67114(15) 0.0204(6) Uani 1 d .
C13 C 0.3571(2) 0.0120(3) 0.71601(16) 0.0289(6) Uani 1 d .
H13A H 0.3630 -0.0005 0.7713 0.043 Uiso 1 calc R
H13B H 0.3159 0.0771 0.6955 0.043 Uiso 1 calc R
H13C H 0.4121 0.0350 0.7099 0.043 Uiso 1 calc R
C14 C 0.3936(2) -0.2036(3) 0.70356(16) 0.0307(7) Uani 1 d .
H14A H 0.4465 -0.1801 0.6933 0.046 Uiso 1 calc R
H14B H 0.3740 -0.2818 0.6784 0.046 Uiso 1 calc R
H14C H 0.4034 -0.2112 0.7598 0.046 Uiso 1 calc R
C15 C 0.2417(2) -0.1444(3) 0.68281(17) 0.0284(7) Uani 1 d .
H15A H 0.2227 -0.2210 0.6551 0.043 Uiso 1 calc R
H15B H 0.1992 -0.0809 0.6623 0.043 Uiso 1 calc R
H15C H 0.2491 -0.1559 0.7384 0.043 Uiso 1 calc R
C16 C 0.09305(19) 0.3660(3) 0.39829(17) 0.0318(7) Uani 1 d .
C17 C 0.0931(2) 0.2815(4) 0.33011(17) 0.0406(8) Uani 1 d .
H17A H 0.1059 0.3291 0.2889 0.061 Uiso 1 calc R
H17B H 0.0371 0.2435 0.3096 0.061 Uiso 1 calc R
H17C H 0.1362 0.2181 0.3483 0.061 Uiso 1 calc R
C18 C 0.0269(2) 0.4689(3) 0.3693(2) 0.0479(9) Uani 1 d .
H18A H 0.0204 0.5145 0.4140 0.072 Uiso 1 calc R
H18B H -0.0278 0.4331 0.3404 0.072 Uiso 1 calc R
H18C H 0.0461 0.5240 0.3352 0.072 Uiso 1 calc R
C19 C 0.1795(2) 0.4270(3) 0.4299(2) 0.0418(9) Uani 1 d .
H19A H 0.2228 0.3648 0.4510 0.063 Uiso 1 calc R
H19B H 0.1779 0.4844 0.4712 0.063 Uiso 1 calc R
H19C H 0.1932 0.4710 0.3878 0.063 Uiso 1 calc R
N21 N 0.24936(15) 0.3382(2) 0.61996(12) 0.0219(5) Uani 1 d .
C22 C 0.18253(19) 0.3840(3) 0.65307(16) 0.0249(6) Uani 1 d .
H22 H 0.1267 0.3827 0.6116 0.030 Uiso 1 calc R
C23 C 0.2108(3) 0.5156(3) 0.6704(2) 0.0455(10) Uani 1 d .
H23A H 0.1842 0.5688 0.6254 0.055 Uiso 1 calc R
H23B H 0.1960 0.5462 0.7165 0.055 Uiso 1 calc R
O24 O 0.30022(19) 0.5109(2) 0.68506(15) 0.0474(7) Uani 1 d .
C25 C 0.3167(2) 0.4078(3) 0.64826(18) 0.0327(7) Uani 1 d .
C26 C 0.3998(2) 0.3911(4) 0.64918(19) 0.0403(9) Uani 1 d .
H26 H 0.4415 0.4487 0.6753 0.048 Uiso 1 calc R
C27 C 0.42380(18) 0.2923(3) 0.61302(16) 0.0285(7) Uani 1 d .
O28 O 0.50735(14) 0.2843(3) 0.61701(13) 0.0406(6) Uani 1 d .
C29 C 0.51668(17) 0.1682(4) 0.58208(17) 0.0368(8) Uani 1 d .
H29A H 0.5351 0.1039 0.6222 0.044 Uiso 1 calc R
H29B H 0.5583 0.1738 0.5524 0.044 Uiso 1 calc R
C30 C 0.42769(17) 0.1422(3) 0.52813(16) 0.0237(6) Uani 1 d .
H30 H 0.4165 0.0527 0.5284 0.028 Uiso 1 calc R
N31 N 0.37535(13) 0.2060(2) 0.57055(11) 0.0204(5) Uani 1 d .
C32 C 0.17449(19) 0.3120(3) 0.72446(16) 0.0272(6) Uani 1 d .
C33 C 0.1372(2) 0.1859(4) 0.69733(16) 0.0385(7) Uani 1 d .
H33A H 0.1742 0.1432 0.6722 0.058 Uiso 1 calc R
H33B H 0.0806 0.1954 0.6602 0.058 Uiso 1 calc R
H33C H 0.1330 0.1388 0.7423 0.058 Uiso 1 calc R
C34 C 0.1112(2) 0.3785(4) 0.7581(2) 0.0457(9) Uani 1 d .
H34A H 0.0593 0.3965 0.7162 0.069 Uiso 1 calc R
H34B H 0.1365 0.4548 0.7826 0.069 Uiso 1 calc R
H34C H 0.0975 0.3266 0.7971 0.069 Uiso 1 calc R
C35 C 0.2594(2) 0.2989(3) 0.78781(17) 0.0391(8) Uani 1 d .
H35A H 0.2517 0.2493 0.8305 0.059 Uiso 1 calc R
H35B H 0.2804 0.3797 0.8076 0.059 Uiso 1 calc R
H35C H 0.3005 0.2594 0.7660 0.059 Uiso 1 calc R
C36 C 0.41277(16) 0.1846(4) 0.44249(13) 0.0239(5) Uani 1 d .
C37 C 0.4290(2) 0.3210(3) 0.43801(19) 0.0347(8) Uani 1 d .
H37A H 0.4191 0.3447 0.3835 0.052 Uiso 1 calc R
H37B H 0.4878 0.3394 0.4676 0.052 Uiso 1 calc R
H37C H 0.3904 0.3665 0.4600 0.052 Uiso 1 calc R
C38 C 0.4732(2) 0.1119(3) 0.4084(2) 0.0377(8) Uani 1 d .
H38A H 0.4628 0.1337 0.3536 0.057 Uiso 1 calc R
H38B H 0.4633 0.0245 0.4126 0.057 Uiso 1 calc R
H38C H 0.5321 0.1313 0.4374 0.057 Uiso 1 calc R
C39 C 0.32158(19) 0.1545(3) 0.39521(16) 0.0315(8) Uani 1 d .
H39A H 0.2821 0.1993 0.4165 0.047 Uiso 1 calc R
H39B H 0.3118 0.0668 0.3981 0.047 Uiso 1 calc R
H39C H 0.3124 0.1781 0.3408 0.047 Uiso 1 calc R
Rh2 Rh 0.746256(10) 0.193227(16) -0.066751(9) 0.01660(7) Uani 1 d .
N41 N 0.75445(14) 0.0133(2) -0.03401(12) 0.0182(4) Uani 1 d .
C42 C 0.69263(18) -0.0860(3) -0.06767(15) 0.0223(6) Uani 1 d .
H42 H 0.6355 -0.0609 -0.0646 0.027 Uiso 1 calc R
C43 C 0.7264(2) -0.1888(3) -0.00851(17) 0.0332(7) Uani 1 d .
H43A H 0.6956 -0.1909 0.0311 0.040 Uiso 1 calc R
H43B H 0.7204 -0.2690 -0.0348 0.040 Uiso 1 calc R
O44 O 0.81437(15) -0.1589(2) 0.02651(12) 0.0323(5) Uani 1 d .
C45 C 0.82250(19) -0.0372(3) 0.01340(15) 0.0237(6) Uani 1 d .
C46 C 0.90110(19) 0.0143(3) 0.04984(17) 0.0281(7) Uani 1 d .
H46 H 0.9440 -0.0351 0.0831 0.034 Uiso 1 calc R
C47 C 0.91897(18) 0.1345(3) 0.03942(15) 0.0265(7) Uani 1 d .
O48 O 0.99882(12) 0.1750(3) 0.07847(11) 0.0374(5) Uani 1 d .
C49 C 1.0053(2) 0.2962(3) 0.0509(2) 0.0393(8) Uani 1 d .
H49A H 1.0337 0.2959 0.0095 0.047 Uiso 1 calc R
H49B H 1.0375 0.3497 0.0938 0.047 Uiso 1 calc R
C50 C 0.91282(18) 0.3387(3) 0.01874(17) 0.0256(6) Uani 1 d .
H50 H 0.9066 0.3862 -0.0301 0.031 Uiso 1 calc R
N51 N 0.86872(13) 0.2196(2) -0.00206(12) 0.0207(5) Uani 1 d .
C52 C 0.68475(18) -0.1202(3) -0.15302(16) 0.0233(6) Uani 1 d .
C53 C 0.6445(2) -0.0151(3) -0.20684(17) 0.0312(7) Uani 1 d .
H53A H 0.6803 0.0575 -0.1926 0.047 Uiso 1 calc R
H53B H 0.5882 0.0022 -0.2017 0.047 Uiso 1 calc R
H53C H 0.6392 -0.0375 -0.2608 0.047 Uiso 1 calc R
C54 C 0.6242(2) -0.2297(3) -0.17502(18) 0.0339(7) Uani 1 d .
H54A H 0.5700 -0.2091 -0.1663 0.051 Uiso 1 calc R
H54B H 0.6494 -0.2999 -0.1427 0.051 Uiso 1 calc R
H54C H 0.6148 -0.2499 -0.2300 0.051 Uiso 1 calc R
C55 C 0.7713(2) -0.1539(3) -0.16234(17) 0.0300(7) Uani 1 d .
H55A H 0.7647 -0.1738 -0.2169 0.045 Uiso 1 calc R
H55B H 0.7942 -0.2247 -0.1297 0.045 Uiso 1 calc R
H55C H 0.8102 -0.0849 -0.1464 0.045 Uiso 1 calc R
C56 C 0.8822(2) 0.4191(3) 0.07645(18) 0.0327(7) Uani 1 d .
C57 C 0.8881(2) 0.3505(4) 0.15198(17) 0.0473(10) Uani 1 d .
H57A H 0.9470 0.3253 0.1765 0.071 Uiso 1 calc R
H57B H 0.8516 0.2783 0.1403 0.071 Uiso 1 calc R
H57C H 0.8696 0.4039 0.1875 0.071 Uiso 1 calc R
C58 C 0.9376(3) 0.5338(4) 0.0939(3) 0.0617(12) Uani 1 d .
H58A H 0.9146 0.5908 0.1244 0.093 Uiso 1 calc R
H58B H 0.9378 0.5725 0.0449 0.093 Uiso 1 calc R
H58C H 0.9956 0.5114 0.1235 0.093 Uiso 1 calc R
C59 C 0.7905(2) 0.4606(3) 0.0398(2) 0.0374(8) Uani 1 d .
H59A H 0.7533 0.3892 0.0273 0.056 Uiso 1 calc R
H59B H 0.7864 0.5065 -0.0079 0.056 Uiso 1 calc R
H59C H 0.7731 0.5127 0.0766 0.056 Uiso 1 calc R
N61 N 0.74418(17) 0.3365(2) -0.13947(13) 0.0274(5) Uani 1 d .
C62 C 0.8092(2) 0.3690(3) -0.17728(16) 0.0318(7) Uani 1 d .
H62 H 0.8658 0.3696 -0.1370 0.038 Uiso 1 calc R
C63 C 0.7847(4) 0.4992(4) -0.2027(2) 0.0618(14) Uani 1 d .
H63A H 0.8153 0.5578 -0.1623 0.074 Uiso 1 calc R
H63B H 0.7972 0.5180 -0.2520 0.074 Uiso 1 calc R
O64 O 0.6956(3) 0.5027(3) -0.21295(16) 0.0703(11) Uani 1 d .
C65 C 0.6790(3) 0.4083(4) -0.16894(19) 0.0450(10) Uani 1 d .
C66 C 0.5979(3) 0.4002(4) -0.16332(19) 0.0561(13) Uani 1 d .
H66 H 0.5577 0.4612 -0.1869 0.067 Uiso 1 calc R
C67 C 0.5735(2) 0.3055(4) -0.12418(17) 0.0393(9) Uani 1 d .
O68 O 0.49045(17) 0.3055(3) -0.12678(14) 0.0569(8) Uani 1 d .
C69 C 0.47733(18) 0.1904(5) -0.0937(2) 0.0584(13) Uani 1 d .
H69A H 0.4557 0.1286 -0.1349 0.070 Uiso 1 calc R
H69B H 0.4365 0.1988 -0.0634 0.070 Uiso 1 calc R
C70 C 0.56576(17) 0.1547(3) -0.04050(17) 0.0317(7) Uani 1 d .
H70 H 0.5729 0.0646 -0.0437 0.038 Uiso 1 calc R
N71 N 0.61947(14) 0.2162(2) -0.08212(12) 0.0264(6) Uani 1 d .
C72 C 0.81361(19) 0.2827(3) -0.24488(16) 0.0285(7) Uani 1 d .
C73 C 0.8479(2) 0.1597(3) -0.21112(19) 0.0390(9) Uani 1 d .
H73A H 0.8101 0.1245 -0.1839 0.058 Uiso 1 calc R
H73B H 0.9046 0.1702 -0.1744 0.058 Uiso 1 calc R
H73C H 0.8511 0.1051 -0.2533 0.058 Uiso 1 calc R
C74 C 0.8757(3) 0.3368(4) -0.2847(2) 0.0546(11) Uani 1 d .
H74A H 0.9286 0.3592 -0.2452 0.082 Uiso 1 calc R
H74B H 0.8505 0.4095 -0.3143 0.082 Uiso 1 calc R
H74C H 0.8877 0.2764 -0.3202 0.082 Uiso 1 calc R
C75 C 0.7269(2) 0.2666(4) -0.30483(17) 0.0393(8) Uani 1 d .
H75A H 0.7322 0.2128 -0.3466 0.059 Uiso 1 calc R
H75B H 0.7053 0.3461 -0.3267 0.059 Uiso 1 calc R
H75C H 0.6874 0.2304 -0.2797 0.059 Uiso 1 calc R
C76 C 0.58223(17) 0.1909(4) 0.04633(15) 0.0283(6) Uani 1 d .
C77 C 0.5672(2) 0.3270(3) 0.05384(18) 0.0331(7) Uani 1 d .
H77A H 0.5794 0.3484 0.1090 0.050 Uiso 1 calc R
H77B H 0.5079 0.3465 0.0264 0.050 Uiso 1 calc R
H77C H 0.6045 0.3736 0.0310 0.050 Uiso 1 calc R
C78 C 0.5220(3) 0.1171(4) 0.0795(3) 0.0495(10) Uani 1 d .
H78A H 0.5318 0.1384 0.1343 0.074 Uiso 1 calc R
H78B H 0.5325 0.0300 0.0751 0.074 Uiso 1 calc R
H78C H 0.4632 0.1359 0.0502 0.074 Uiso 1 calc R
C79 C 0.6729(2) 0.1582(3) 0.09352(16) 0.0326(8) Uani 1 d .
H79A H 0.7130 0.2066 0.0752 0.049 Uiso 1 calc R
H79B H 0.6828 0.0714 0.0870 0.049 Uiso 1 calc R
H79C H 0.6809 0.1756 0.1487 0.049 Uiso 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'
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_publ_flag
N31 Rh1 N1 94.75(9) y
N31 Rh1 N21 89.80(10) y
N1 Rh1 N21 154.44(9) y
N31 Rh1 N11 153.84(8) y
N1 Rh1 N11 90.14(10) y
N21 Rh1 N11 96.78(10) y
C5 N1 C2 106.7(2) y
C5 N1 Rh1 124.89(19) y
C2 N1 Rh1 127.47(17) y
N1 C2 C3 101.4(2) y
N1 C2 C12 114.9(2) y
C3 C2 C12 114.5(2) y
O4 C3 C2 103.7(2) y
C5 O4 C3 106.4(2) y
N1 C5 O4 114.4(2) y
N1 C5 C6 129.0(3) y
O4 C5 C6 116.5(3) y
C7 C6 C5 121.9(3) y
N11 C7 O8 115.1(3) y
N11 C7 C6 129.8(3) y
O8 C7 C6 115.1(3) y
C7 O8 C9 106.3(2) y
O8 C9 C10 103.9(2) y
N11 C10 C9 101.2(2) y
N11 C10 C16 115.0(2) y
C9 C10 C16 114.0(3) y
C7 N11 C10 106.77(19) y
C7 N11 Rh1 124.2(2) y
C10 N11 Rh1 128.1(2) y
C14 C12 C15 110.2(3) y
C14 C12 C13 107.4(2) y
C15 C12 C13 109.6(2) y
C14 C12 C2 107.7(2) y
C15 C12 C2 111.6(2) y
C13 C12 C2 110.2(2) y
C19 C16 C17 109.9(3) y
C19 C16 C10 110.7(2) y
C17 C16 C10 111.4(3) y
C19 C16 C18 107.1(3) y
C17 C16 C18 109.7(3) y
C10 C16 C18 107.8(3) y
C25 N21 C22 106.8(2) y
C25 N21 Rh1 123.8(2) y
C22 N21 Rh1 128.67(19) y
N21 C22 C23 100.6(2) y
N21 C22 C32 114.6(2) y
C23 C22 C32 114.3(2) y
O24 C23 C22 104.0(3) y
C25 O24 C23 106.4(3) y
N21 C25 O24 113.3(3) y
N21 C25 C26 130.4(3) y
O24 C25 C26 116.2(3) y
C25 C26 C27 121.4(3) y
N31 C27 O28 114.3(3) y
N31 C27 C26 128.6(3) y
O28 C27 C26 116.9(3) y
C27 O28 C29 105.7(2) y
O28 C29 C30 103.5(2) y
N31 C30 C29 100.5(2) y
N31 C30 C36 114.9(2) y
C29 C30 C36 114.4(2) y
C27 N31 C30 106.8(2) y
C27 N31 Rh1 125.4(2) y
C30 N31 Rh1 127.38(18) y
C35 C32 C33 110.2(3) y
C35 C32 C34 109.3(3) y
C33 C32 C34 107.3(3) y
C35 C32 C22 112.4(3) y
C33 C32 C22 108.8(2) y
C34 C32 C22 108.7(3) y
C37 C36 C39 109.9(3) y
C37 C36 C38 110.0(2) y
C39 C36 C38 108.3(3) y
C37 C36 C30 111.5(3) y
C39 C36 C30 109.1(2) y
C38 C36 C30 107.9(3) y
N51 Rh2 N61 94.74(10) y
N51 Rh2 N71 149.87(9) y
N61 Rh2 N71 89.77(11) y
N51 Rh2 N41 90.15(9) y
N61 Rh2 N41 155.87(9) y
N71 Rh2 N41 97.78(10) y
C45 N41 C42 107.8(2) y
C45 N41 Rh2 124.2(2) y
C42 N41 Rh2 127.33(17) y
N41 C42 C43 101.0(2) y
N41 C42 C52 115.2(2) y
C43 C42 C52 114.5(2) y
O44 C43 C42 104.3(2) y
C45 O44 C43 106.5(2) y
N41 C45 O44 114.4(3) y
N41 C45 C46 129.4(3) y
O44 C45 C46 116.2(3) y
C47 C46 C45 122.2(3) y
N51 C47 O48 114.1(3) y
N51 C47 C46 129.0(3) y
O48 C47 C46 116.9(3) y
C47 O48 C49 106.4(2) y
O48 C49 C50 104.1(2) y
N51 C50 C49 100.7(2) y
N51 C50 C56 115.7(2) y
C49 C50 C56 113.8(3) y
C47 N51 C50 107.4(2) y
C47 N51 Rh2 125.0(2) y
C50 N51 Rh2 126.71(17) y
C53 C52 C55 111.0(3) y
C53 C52 C54 107.5(2) y
C55 C52 C54 109.8(3) y
C53 C52 C42 109.8(2) y
C55 C52 C42 111.1(2) y
C54 C52 C42 107.6(2) y
C59 C56 C57 108.9(3) y
C59 C56 C58 107.3(3) y
C57 C56 C58 110.2(3) y
C59 C56 C50 110.9(2) y
C57 C56 C50 111.4(3) y
C58 C56 C50 108.1(3) y
C65 N61 C62 106.9(3) y
C65 N61 Rh2 125.3(2) y
C62 N61 Rh2 127.3(2) y
N61 C62 C63 101.6(3) y
N61 C62 C72 114.9(3) y
C63 C62 C72 114.0(3) y
O64 C63 C62 103.7(3) y
C65 O64 C63 106.2(3) y
N61 C65 C66 129.2(4) y
N61 C65 O64 113.8(4) y
C66 C65 O64 117.0(3) y
C65 C66 C67 121.5(3) y
N71 C67 O68 114.8(4) y
N71 C67 C66 129.9(3) y
O68 C67 C66 115.2(3) y
C67 O68 C69 105.0(3) y
O68 C69 C70 104.4(3) y
N71 C70 C69 99.7(3) y
N71 C70 C76 116.0(2) y
C69 C70 C76 114.3(2) y
C67 N71 C70 107.3(3) y
C67 N71 Rh2 123.8(2) y
C70 N71 Rh2 128.12(19) y
C73 C72 C75 109.9(3) y
C73 C72 C74 108.0(3) y
C75 C72 C74 109.4(3) y
C73 C72 C62 109.0(2) y
C75 C72 C62 111.7(3) y
C74 C72 C62 108.8(3) y
C77 C76 C79 109.8(3) y
C77 C76 C78 109.9(3) y
C79 C76 C78 107.5(3) y
C77 C76 C70 110.7(3) y
C79 C76 C70 110.4(2) y
C78 C76 C70 108.4(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N31 2.037(2) y
Rh1 N1 2.041(2) y
Rh1 N21 2.049(2) y
Rh1 N11 2.0511(18) y
N1 C5 1.325(4) y
N1 C2 1.494(3) y
C2 C3 1.531(4) y
C2 C12 1.551(3) y
C3 O4 1.444(3) y
O4 C5 1.370(3) y
C5 C6 1.388(4) y
C6 C7 1.383(4) y
C7 N11 1.321(4) y
C7 O8 1.361(4) y
O8 C9 1.447(4) y
C9 C10 1.536(4) y
C10 N11 1.496(4) y
C10 C16 1.549(4) y
C12 C14 1.529(4) y
C12 C15 1.529(4) y
C12 C13 1.533(4) y
C16 C19 1.525(5) y
C16 C17 1.538(5) y
C16 C18 1.550(4) y
N21 C25 1.321(4) y
N21 C22 1.488(3) y
C22 C23 1.522(5) y
C22 C32 1.547(4) y
C23 O24 1.421(5) y
O24 C25 1.379(4) y
C25 C26 1.379(5) y
C26 C27 1.381(5) y
C27 N31 1.327(4) y
C27 O28 1.363(4) y
O28 C29 1.449(5) y
C29 C30 1.529(4) y
C30 N31 1.487(3) y
C30 C36 1.558(3) y
C32 C35 1.529(4) y
C32 C33 1.534(5) y
C32 C34 1.538(4) y
C36 C37 1.527(5) y
C36 C39 1.530(4) y
C36 C38 1.540(4) y
Rh2 N51 2.033(2) y
Rh2 N61 2.039(2) y
Rh2 N71 2.044(2) y
Rh2 N41 2.054(2) y
N41 C45 1.315(4) y
N41 C42 1.493(4) y
C42 C43 1.538(4) y
C42 C52 1.548(4) y
C43 O44 1.439(4) y
O44 C45 1.370(4) y
C45 C46 1.389(4) y
C46 C47 1.377(4) y
C47 N51 1.323(4) y
C47 O48 1.371(3) y
O48 C49 1.435(4) y
C49 C50 1.537(4) y
C50 N51 1.490(4) y
C50 C56 1.556(4) y
C52 C53 1.526(4) y
C52 C55 1.532(4) y
C52 C54 1.538(4) y
C56 C59 1.530(5) y
C56 C57 1.531(5) y
C56 C58 1.533(5) y
N61 C65 1.312(4) y
N61 C62 1.474(4) y
C62 C63 1.518(5) y
C62 C72 1.560(4) y
C63 O64 1.427(6) y
O64 C65 1.381(5) y
C65 C66 1.375(6) y
C66 C67 1.381(6) y
C67 N71 1.330(4) y
C67 O68 1.358(4) y
O68 C69 1.440(6) y
C69 C70 1.541(4) y
C70 N71 1.482(4) y
C70 C76 1.556(4) y
C72 C73 1.519(5) y
C72 C75 1.527(4) y
C72 C74 1.534(4) y
C76 C77 1.527(5) y
C76 C79 1.528(4) y
C76 C78 1.533(4) y
