#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309888.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_4309888
loop_
_publ_author_name
'Claudio Pettinari'
'Riccardo Pettinari'
'Mauro Fianchini'
'Fabio Marchetti'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
Syntheses, Structures, and Reactivity of New
Pentamethylcyclopentadienyl-Rhodium(III) and -iridium(III)
4-Acyl-5-Pyrazolonate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7933
_journal_page_last               7942
_journal_paper_doi               10.1021/ic050985r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H34 Cl N2 O2 Rh'
_chemical_formula_weight         641.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.429(2)
_cell_angle_beta                 95.937(2)
_cell_angle_gamma                106.875(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2875(6)
_cell_length_b                   13.7780(10)
_cell_length_c                   14.6100(10)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    150
_cell_measurement_theta_max      36.7
_cell_measurement_theta_min      2.58
_cell_volume                     1468.07(18)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27373
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .706
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       bar
_exptl_crystal_F_000             660
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.784
_refine_diff_density_min         -.957
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         11973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .044
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         13.399
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              -25
_reflns_number_gt                11973
_reflns_number_total             15079
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic050985rsi20050616_065955_6.cif
_cod_data_source_block           cpqsrh
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C34 H34 Cl1 N2 O2 Rh1'
_cod_database_code               4309888
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh .462642(17) .244904(11) .617083(10) .01446(4) Uani ? ? 1.00000 ? ?
Cl .72615(5) .24834(4) .55841(4) .02229(14) Uani ? ? 1.00000 ? ?
N1 .81055(18) .24388(12) .84931(11) .0163(4) Uani ? ? 1.00000 ? ?
C11 .7831(2) .14200(13) .85952(13) .0163(5) Uani ? ? 1.00000 ? ?
C12 .6171(2) .07015(15) .84645(15) .0209(6) Uani ? ? 1.00000 ? ?
C13 .5969(3) -.02853(17) .85828(18) .0280(7) Uani ? ? 1.00000 ? ?
C14 .7399(3) -.05613(17) .88255(18) .0287(7) Uani ? ? 1.00000 ? ?
C15 .9041(3) .01611(16) .89526(16) .0246(6) Uani ? ? 1.00000 ? ?
C16 .9275(2) .11519(15) .88466(14) .0197(5) Uani ? ? 1.00000 ? ?
N2 .97175(18) .32621(12) .89478(11) .0171(4) Uani ? ? 1.00000 ? ?
C3 .9652(2) .40947(13) .87109(13) .0160(5) Uani ? ? 1.00000 ? ?
C31 1.1268(2) .50655(15) .90011(15) .0204(5) Uani ? ? 1.00000 ? ?
C4 .8021(2) .38455(13) .80869(13) .0157(5) Uani ? ? 1.00000 ? ?
C41 .7282(2) .45161(14) .77684(13) .0157(5) Uani ? ? 1.00000 ? ?
O41 .59321(16) .41328(10) .70863(10) .0184(4) Uani ? ? 1.00000 ? ?
C42 .8060(2) .57645(13) .82897(13) .0163(5) Uani ? ? 1.00000 ? ?
C4211 .6670(2) .62524(13) .85974(13) .0162(5) Uani ? ? 1.00000 ? ?
C4212 .6591(2) .66331(15) .95962(14) .0209(6) Uani ? ? 1.00000 ? ?
C4213 .5402(3) .71393(17) .99097(16) .0259(7) Uani ? ? 1.00000 ? ?
C4214 .4273(2) .72598(16) .92180(17) .0254(6) Uani ? ? 1.00000 ? ?
C4215 .4313(2) .68572(15) .82167(16) .0235(6) Uani ? ? 1.00000 ? ?
C4216 .5512(2) .63617(14) .79099(14) .0195(5) Uani ? ? 1.00000 ? ?
C4221 .9113(2) .63139(14) .76841(14) .0174(5) Uani ? ? 1.00000 ? ?
C4222 .9324(2) .57419(15) .67490(15) .0221(6) Uani ? ? 1.00000 ? ?
C4223 1.0331(3) .63094(18) .62543(15) .0252(6) Uani ? ? 1.00000 ? ?
C4224 1.1104(3) .74389(18) .66691(17) .0258(7) Uani ? ? 1.00000 ? ?
C4225 1.0906(3) .80131(16) .76031(18) .0269(7) Uani ? ? 1.00000 ? ?
C4226 .9933(2) .74571(15) .81125(15) .0226(6) Uani ? ? 1.00000 ? ?
C5 .7079(2) .27294(13) .79147(13) .0154(5) Uani ? ? 1.00000 ? ?
O5 .56035(16) .20843(10) .73697(10) .0185(4) Uani ? ? 1.00000 ? ?
C01 .3026(2) .22435(16) .48372(14) .0206(6) Uani ? ? 1.00000 ? ?
C011 .3605(3) .2685(2) .40727(17) .0329(8) Uani ? ? 1.00000 ? ?
C02 .2948(2) .11787(16) .48350(14) .0209(5) Uani ? ? 1.00000 ? ?
C021 .3405(3) .03455(19) .40543(16) .0305(7) Uani ? ? 1.00000 ? ?
C03 .2292(2) .10632(14) .56764(14) .0189(5) Uani ? ? 1.00000 ? ?
C031 .2032(3) .01085(17) .59903(18) .0276(7) Uani ? ? 1.00000 ? ?
C04 .1962(2) .20510(15) .62047(14) .0190(5) Uani ? ? 1.00000 ? ?
C041 .1229(3) .2272(2) .71089(17) .0302(7) Uani ? ? 1.00000 ? ?
C05 .2384(2) .27643(15) .56698(14) .0197(5) Uani ? ? 1.00000 ? ?
C051 .2222(3) .38750(18) .59853(18) .0294(7) Uani ? ? 1.00000 ? ?
H12 .51857 .08815 .82907 .02600 Uiso ? ? 1.00000 ? ?
H13 .48310 -.07782 .85016 .03500 Uiso ? ? 1.00000 ? ?
H14 .72468 -.12391 .89099 .03600 Uiso ? ? 1.00000 ? ?
H15 1.00277 -.00253 .91130 .03100 Uiso ? ? 1.00000 ? ?
H16 1.04185 .16487 .89435 .02500 Uiso ? ? 1.00000 ? ?
H31a 1.11039 .56995 .94432 .03200 Uiso ? ? 1.00000 ? ?
H31b 1.15461 .51910 .84249 .03200 Uiso ? ? 1.00000 ? ?
H31c 1.21975 .49405 .93280 .03200 Uiso ? ? 1.00000 ? ?
H42 .88652 .59125 .88779 .02000 Uiso ? ? 1.00000 ? ?
H4212 .73606 .65448 1.00710 .02700 Uiso ? ? 1.00000 ? ?
H4213 .53660 .74034 1.06035 .03200 Uiso ? ? 1.00000 ? ?
H4214 .34732 .76200 .94314 .03200 Uiso ? ? 1.00000 ? ?
H4215 .35139 .69179 .77347 .02900 Uiso ? ? 1.00000 ? ?
H4216 .55491 .60972 .72184 .02400 Uiso ? ? 1.00000 ? ?
H4222 .87847 .49639 .64485 .02800 Uiso ? ? 1.00000 ? ?
H4223 1.04869 .59047 .56124 .03100 Uiso ? ? 1.00000 ? ?
H4224 1.17646 .78228 .63165 .03200 Uiso ? ? 1.00000 ? ?
H4225 1.14537 .87951 .78996 .03400 Uiso ? ? 1.00000 ? ?
H4226 .98159 .78579 .87629 .02900 Uiso ? ? 1.00000 ? ?
H011a .37535 .34474 .43023 .05000 Uiso ? ? 1.00000 ? ?
H011b .27479 .23076 .34660 .05000 Uiso ? ? 1.00000 ? ?
H011c .46710 .25962 .39606 .05000 Uiso ? ? 1.00000 ? ?
H021a .26286 .01013 .34314 .04600 Uiso ? ? 1.00000 ? ?
H021b .33465 -.02638 .42347 .04600 Uiso ? ? 1.00000 ? ?
H021c .45545 .06640 .39898 .04600 Uiso ? ? 1.00000 ? ?
H031a .25341 .03617 .66828 .04200 Uiso ? ? 1.00000 ? ?
H031b .25557 -.03760 .56211 .04200 Uiso ? ? 1.00000 ? ?
H031c .08264 -.02809 .58778 .04200 Uiso ? ? 1.00000 ? ?
H041a .13893 .18002 .74344 .04600 Uiso ? ? 1.00000 ? ?
H041b .00327 .21451 .69292 .04600 Uiso ? ? 1.00000 ? ?
H041c .18127 .30164 .75576 .04600 Uiso ? ? 1.00000 ? ?
H051a .27518 .42741 .66752 .04400 Uiso ? ? 1.00000 ? ?
H051b .10314 .37979 .58859 .04400 Uiso ? ? 1.00000 ? ?
H051c .27807 .42634 .56113 .04400 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 68 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 68 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 2 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 4 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Rh ? 0 2 -1.287 .919 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Rh O41 . . . 86.94(4) ?
Cl Rh O5 . . . 89.38(4) ?
Cl Rh C01 . . . 98.60(6) ?
Cl Rh C02 . . . 95.21(6) ?
Cl Rh C03 . . . 125.48(5) ?
Cl Rh C04 . . . 161.42(5) ?
Cl Rh C05 . . . 132.88(6) ?
O41 Rh O5 . . . 87.09(5) ?
O41 Rh C01 . . . 111.89(7) ?
O41 Rh C02 . . . 151.60(8) ?
O41 Rh C03 . . . 147.56(7) ?
O41 Rh C04 . . . 108.46(6) ?
O41 Rh C05 . . . 91.97(6) ?
O5 Rh C01 . . . 159.64(6) ?
O5 Rh C02 . . . 121.20(7) ?
O5 Rh C03 . . . 93.83(7) ?
O5 Rh C04 . . . 101.45(7) ?
O5 Rh C05 . . . 137.66(7) ?
C01 Rh C02 . . . 39.76(9) ?
C01 Rh C03 . . . 66.28(8) ?
C01 Rh C04 . . . 66.43(8) ?
C01 Rh C05 . . . 39.26(8) ?
C02 Rh C03 . . . 39.18(8) ?
C02 Rh C04 . . . 66.28(7) ?
C02 Rh C05 . . . 65.98(8) ?
C03 Rh C04 . . . 39.62(7) ?
C03 Rh C05 . . . 65.95(8) ?
C04 Rh C05 . . . 39.40(9) ?
C11 N1 N2 . . . 118.03(16) ?
C11 N1 C5 . . . 129.64(12) ?
N2 N1 C5 . . . 111.92(15) ?
N1 C11 C12 . . . 121.31(18) ?
N1 C11 C16 . . . 118.45(15) ?
C12 C11 C16 . . . 120.2(2) ?
C11 C12 C13 . . . 119.1(2) ?
C11 C12 H12 . . . 120.3 ?
C13 C12 H12 . . . 120.52 ?
C12 C13 C14 . . . 120.96(18) ?
C12 C13 H13 . . . 119.5 ?
C14 C13 H13 . . . 119.6 ?
C13 C14 C15 . . . 119.2(2) ?
C13 C14 H14 . . . 120.3 ?
C15 C14 H14 . . . 120.4 ?
C14 C15 C16 . . . 120.9(2) ?
C14 C15 H15 . . . 119.7 ?
C16 C15 H15 . . . 119.38 ?
C11 C16 C15 . . . 119.55(16) ?
C11 C16 H16 . . . 120.3 ?
C15 C16 H16 . . . 120.1 ?
N1 N2 C3 . . . 105.80(15) ?
N2 C3 C31 . . . 118.32(17) ?
N2 C3 C4 . . . 111.64(14) ?
C31 C3 C4 . . . 129.5(2) ?
C3 C31 H31a . . . 109.64 ?
C3 C31 H31b . . . 109.86 ?
C3 C31 H31c . . . 109.9 ?
H31a C31 H31b . . . 109.0 ?
H31a C31 H31c . . . 108.98 ?
H31b C31 H31c . . . 109.5 ?
C3 C4 C41 . . . 131.52(14) ?
C3 C4 C5 . . . 104.96(17) ?
C41 C4 C5 . . . 123.11(14) ?
C4 C41 O41 . . . 123.01(15) ?
C4 C41 C42 . . . 120.09(14) ?
O41 C41 C42 . . . 116.83(18) ?
Rh O41 C41 . . . 125.96(13) ?
C41 C42 C4211 . . . 111.02(13) ?
C41 C42 C4221 . . . 113.12(14) ?
C41 C42 H42 . . . 106.36 ?
C4211 C42 C4221 . . . 111.91(17) ?
C4211 C42 H42 . . . 108.31 ?
C4221 C42 H42 . . . 105.70 ?
C42 C4211 C4212 . . . 119.40(18) ?
C42 C4211 C4216 . . . 121.77(17) ?
C4212 C4211 C4216 . . . 118.80(18) ?
C4211 C4212 C4213 . . . 120.8(2) ?
C4211 C4212 H4212 . . . 119.4 ?
C4213 C4212 H4212 . . . 119.8 ?
C4212 C4213 C4214 . . . 119.8(2) ?
C4212 C4213 H4213 . . . 120.0 ?
C4214 C4213 H4213 . . . 120.3 ?
C4213 C4214 C4215 . . . 119.8(2) ?
C4213 C4214 H4214 . . . 120.0 ?
C4215 C4214 H4214 . . . 120.2 ?
C4214 C4215 C4216 . . . 120.2(2) ?
C4214 C4215 H4215 . . . 120.1 ?
C4216 C4215 H4215 . . . 119.7 ?
C4211 C4216 C4215 . . . 120.63(19) ?
C4211 C4216 H4216 . . . 119.5 ?
C4215 C4216 H4216 . . . 119.8 ?
C42 C4221 C4222 . . . 123.63(15) ?
C42 C4221 C4226 . . . 117.62(16) ?
C4222 C4221 C4226 . . . 118.7(2) ?
C4221 C4222 C4223 . . . 119.80(17) ?
C4221 C4222 H4222 . . . 119.9 ?
C4223 C4222 H4222 . . . 120.3 ?
C4222 C4223 C4224 . . . 121.3(2) ?
C4222 C4223 H4223 . . . 119.2 ?
C4224 C4223 H4223 . . . 119.5 ?
C4223 C4224 C4225 . . . 119.2(2) ?
C4223 C4224 H4224 . . . 120.7 ?
C4225 C4224 H4224 . . . 120.1 ?
C4224 C4225 C4226 . . . 120.18(18) ?
C4224 C4225 H4225 . . . 119.6 ?
C4226 C4225 H4225 . . . 120.2 ?
C4221 C4226 C4225 . . . 120.79(19) ?
C4221 C4226 H4226 . . . 119.4 ?
C4225 C4226 H4226 . . . 119.78 ?
N1 C5 C4 . . . 105.35(13) ?
N1 C5 O5 . . . 123.47(17) ?
C4 C5 O5 . . . 131.2(2) ?
Rh O5 C5 . . . 117.24(13) ?
Rh C01 C011 . . . 126.10(13) ?
Rh C01 C02 . . . 70.51(11) ?
Rh C01 C05 . . . 70.91(11) ?
C011 C01 C02 . . . 125.4(2) ?
C011 C01 C05 . . . 126.8(2) ?
C02 C01 C05 . . . 107.8(2) ?
C01 C011 H011a . . . 109.4 ?
C01 C011 H011b . . . 109.6 ?
C01 C011 H011c . . . 110.2 ?
H011a C011 H011b . . . 108.7 ?
H011a C011 H011c . . . 109.1 ?
H011b C011 H011c . . . 109.7 ?
Rh C02 C01 . . . 69.74(9) ?
Rh C02 C021 . . . 127.46(14) ?
Rh C02 C03 . . . 70.40(9) ?
C01 C02 C021 . . . 124.9(2) ?
C01 C02 C03 . . . 107.91(17) ?
C021 C02 C03 . . . 127.2(2) ?
C02 C021 H021a . . . 110.1 ?
C02 C021 H021b . . . 110.1 ?
C02 C021 H021c . . . 109.66 ?
H021a C021 H021b . . . 109.34 ?
H021a C021 H021c . . . 108.9 ?
H021b C021 H021c . . . 108.8 ?
Rh C03 C02 . . . 70.42(9) ?
Rh C03 C031 . . . 124.05(13) ?
Rh C03 C04 . . . 69.82(9) ?
C02 C03 C031 . . . 126.91(19) ?
C02 C03 C04 . . . 108.2(2) ?
C031 C03 C04 . . . 124.9(2) ?
C03 C031 H031a . . . 109.95 ?
C03 C031 H031b . . . 110.3 ?
C03 C031 H031c . . . 109.8 ?
H031a C031 H031b . . . 109.1 ?
H031a C031 H031c . . . 108.7 ?
H031b C031 H031c . . . 108.95 ?
Rh C04 C03 . . . 70.56(10) ?
Rh C04 C041 . . . 126.48(12) ?
Rh C04 C05 . . . 70.83(10) ?
C03 C04 C041 . . . 126.4(2) ?
C03 C04 C05 . . . 107.68(17) ?
C041 C04 C05 . . . 125.9(2) ?
C04 C041 H041a . . . 109.5 ?
C04 C041 H041b . . . 110.0 ?
C04 C041 H041c . . . 109.7 ?
H041a C041 H041b . . . 109.4 ?
H041a C041 H041c . . . 108.7 ?
H041b C041 H041c . . . 109.5 ?
Rh C05 C01 . . . 69.83(12) ?
Rh C05 C04 . . . 69.76(12) ?
Rh C05 C051 . . . 124.33(11) ?
C01 C05 C04 . . . 108.41(19) ?
C01 C05 C051 . . . 127.6(2) ?
C04 C05 C051 . . . 123.92(19) ?
C05 C051 H051a . . . 109.2 ?
C05 C051 H051b . . . 109.39 ?
C05 C051 H051c . . . 110.0 ?
H051a C051 H051b . . . 109.0 ?
H051a C051 H051c . . . 109.22 ?
H051b C051 H051c . . . 110.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh Cl . . 2.4208(5) ?
Rh O41 . . 2.1262(11) ?
Rh O5 . . 2.1223(16) ?
Rh C01 . . 2.125(2) ?
Rh C02 . . 2.1353(15) ?
Rh C03 . . 2.1350(15) ?
Rh C04 . . 2.1251(17) ?
Rh C05 . . 2.139(2) ?
N1 C11 . . 1.416(3) ?
N1 N2 . . 1.3958(17) ?
N1 C5 . . 1.368(3) ?
C11 C12 . . 1.392(2) ?
C11 C16 . . 1.400(3) ?
C12 C13 . . 1.392(3) ?
C12 H12 . . .954 ?
C13 C14 . . 1.392(4) ?
C13 H13 . . .957 ?
C14 C15 . . 1.384(3) ?
C14 H14 . . .956 ?
C15 C16 . . 1.385(3) ?
C15 H15 . . .955 ?
C16 H16 . . .9579 ?
N2 C3 . . 1.317(3) ?
C3 C31 . . 1.493(2) ?
C3 C4 . . 1.430(2) ?
C31 H31a . . .954 ?
C31 H31b . . .951 ?
C31 H31c . . .952 ?
C4 C41 . . 1.415(3) ?
C4 C5 . . 1.429(2) ?
C41 O41 . . 1.265(2) ?
C41 C42 . . 1.529(2) ?
C42 C4211 . . 1.529(3) ?
C42 C4221 . . 1.529(3) ?
C42 H42 . . .9545 ?
C4211 C4212 . . 1.393(3) ?
C4211 C4216 . . 1.392(3) ?
C4212 C4213 . . 1.395(3) ?
C4212 H4212 . . .956 ?
C4213 C4214 . . 1.389(4) ?
C4213 H4213 . . .963 ?
C4214 C4215 . . 1.389(3) ?
C4214 H4214 . . .956 ?
C4215 C4216 . . 1.391(3) ?
C4215 H4215 . . .957 ?
C4216 H4216 . . .960 ?
C4221 C4222 . . 1.390(3) ?
C4221 C4226 . . 1.403(2) ?
C4222 C4223 . . 1.397(3) ?
C4222 H4222 . . .9538 ?
C4223 C4224 . . 1.383(3) ?
C4223 H4223 . . .962 ?
C4224 C4225 . . 1.385(3) ?
C4224 H4224 . . .957 ?
C4225 C4226 . . 1.391(3) ?
C4225 H4225 . . .9589 ?
C4226 H4226 . . .958 ?
C5 O5 . . 1.2715(17) ?
C01 C011 . . 1.497(4) ?
C01 C02 . . 1.449(3) ?
C01 C05 . . 1.433(3) ?
C011 H011a . . .955 ?
C011 H011b . . .953 ?
C011 H011c . . .950 ?
C02 C021 . . 1.494(3) ?
C02 C03 . . 1.432(3) ?
C021 H021a . . .951 ?
C021 H021b . . .950 ?
C021 H021c . . .955 ?
C03 C031 . . 1.498(3) ?
C03 C04 . . 1.444(3) ?
C031 H031a . . .955 ?
C031 H031b . . .950 ?
C031 H031c . . .954 ?
C04 C041 . . 1.488(3) ?
C04 C05 . . 1.438(3) ?
C041 H041a . . .953 ?
C041 H041b . . .947 ?
C041 H041c . . .957 ?
C05 C051 . . 1.495(3) ?
C051 H051a . . .954 ?
C051 H051b . . .952 ?
C051 H051c . . .950 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
