#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/38/2223843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223843
loop_
_publ_author_name
'Venter, Gertruida J. S.'
'Steyl, Gideon'
'Roodt, Andreas'
_publ_section_title
Carbonyl[4-(2,3-dimethylphenylamino)pent-3-en-2-onato-κ²N,O](triphenylphosphine-κP)rhodium(I)
_journal_coeditor_code           HY2218
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1321
_journal_page_last               m1322
_journal_paper_doi               10.1107/S1600536809039816
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Rh (C13 H16 N O) (C18 H15 P) (C O)]'
_chemical_formula_moiety         'C32 H31 N O2 P Rh'
_chemical_formula_sum            'C32 H31 N O2 P Rh'
_chemical_formula_weight         595.46
_chemical_name_systematic
;
Carbonyl[4-(2,3-dimethylphenylamino)pent-3-en-2-onato-
κ²N,O](triphenylphosphine-κP)rhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.5210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9077(3)
_cell_length_b                   11.6202(3)
_cell_length_c                   16.0256(4)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.22
_cell_volume                     2770.88(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       'ω and φ'
_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  0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30367
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0235P)²+2.8578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                5783
_reflns_number_total             6985
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2218.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223843
_cod_database_fobs_code          2223843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.258727(11) 0.605541(15) 1.062396(10) 0.01882(6) Uani d . 1 A .
N N11 0.26580(15) 0.43296(18) 1.03172(15) 0.0361(5) Uani d . 1 . .
O O12 0.36554(10) 0.63702(14) 0.99328(9) 0.0221(3) Uani d . 1 . .
O O14 0.09801(11) 0.57318(15) 1.15945(10) 0.0285(4) Uani d . 1 A .
P P13 0.26175(4) 0.79721(5) 1.08760(3) 0.01818(12) Uani d . 1 . .
C C1 0.3204(2) 0.2591(2) 0.9641(2) 0.0576(10) Uani d . 1 . .
H H1A 0.3099 0.218 1.0161 0.086 Uiso calc R 1 A .
H H1B 0.3782 0.2352 0.9439 0.086 Uiso calc R 1 . .
H H1C 0.2722 0.2409 0.9219 0.086 Uiso calc R 1 . .
C C2 0.32179(18) 0.3869(2) 0.98045(17) 0.0325(6) Uani d . 1 A .
C C3 0.38454(16) 0.4508(2) 0.93713(15) 0.0267(5) Uani d . 1 . .
H H3 0.4176 0.4093 0.8982 0.032 Uiso calc R 1 A .
C C4 0.40317(14) 0.5655(2) 0.94473(14) 0.0222(5) Uani d . 1 A .
C C5 0.47221(16) 0.6203(2) 0.89254(16) 0.0318(6) Uani d . 1 . .
H H5A 0.4419 0.6684 0.8492 0.048 Uiso calc R 1 A .
H H5B 0.5068 0.5601 0.8662 0.048 Uiso calc R 1 . .
H H5C 0.5129 0.668 0.9283 0.048 Uiso calc R 1 . .
C C11A 0.22412(17) 0.3512(2) 1.08695(16) 0.0249(5) Uani d PG 0.591(3) A 1
C C12A 0.13769(16) 0.3169(2) 1.06046(13) 0.0249(5) Uani d PG 0.591(3) A 1
C C13A 0.09120(13) 0.2400(2) 1.10833(15) 0.0249(5) Uani d PG 0.591(3) A 1
C C14A 0.13113(16) 0.1974(2) 1.18269(14) 0.0249(5) Uani d PG 0.591(3) A 1
H H14A 0.0994 0.1449 1.2154 0.03 Uiso calc PR 0.591(3) A 1
C C15A 0.21756(17) 0.2318(2) 1.20919(14) 0.0249(5) Uani d PG 0.591(3) A 1
H H15A 0.2449 0.2027 1.26 0.03 Uiso calc PR 0.591(3) A 1
C C16A 0.26405(14) 0.3086(3) 1.16132(17) 0.0249(5) Uani d PG 0.591(3) A 1
H H16A 0.3231 0.3321 1.1794 0.03 Uiso calc PR 0.591(3) A 1
C C18A -0.0011(3) 0.1950(4) 1.0797(2) 0.0249(5) Uani d P 0.591(3) A 1
H H18A 0.0043 0.1423 1.0325 0.037 Uiso calc PR 0.591(3) A 1
H H18B -0.0401 0.2596 1.0622 0.037 Uiso calc PR 0.591(3) A 1
H H18C -0.0271 0.1539 1.1258 0.037 Uiso calc PR 0.591(3) A 1
C C17A 0.0953(3) 0.3664(4) 0.9799(3) 0.0249(5) Uani d P 0.591(3) A 1
H H17A 0.0902 0.4501 0.9853 0.037 Uiso calc PR 0.591(3) A 1
H H17B 0.0354 0.333 0.9688 0.037 Uiso calc PR 0.591(3) A 1
H H17C 0.1329 0.348 0.9337 0.037 Uiso calc PR 0.591(3) A 1
C C11B 0.1803(2) 0.3671(3) 1.0474(2) 0.0243(7) Uani d PG 0.409(3) A 2
C C12B 0.18861(19) 0.3040(3) 1.1212(2) 0.0243(7) Uani d PG 0.409(3) A 2
C C13B 0.1158(2) 0.2418(3) 1.14741(19) 0.0243(7) Uani d PG 0.409(3) A 2
C C14B 0.0346(2) 0.2428(3) 1.0998(2) 0.0243(7) Uani d PG 0.409(3) A 2
H H14B -0.0152 0.2003 1.1178 0.029 Uiso calc PR 0.409(3) A 2
C C15B 0.0263(2) 0.3059(3) 1.0261(2) 0.0243(7) Uani d PG 0.409(3) A 2
H H15B -0.0292 0.3065 0.9936 0.029 Uiso calc PR 0.409(3) A 2
C C16B 0.0991(3) 0.3680(3) 0.99988(19) 0.0243(7) Uani d PG 0.409(3) A 2
H H16B 0.0934 0.4111 0.9495 0.029 Uiso calc PR 0.409(3) A 2
C C17B 0.2760(4) 0.3064(6) 1.1737(4) 0.0243(7) Uani d P 0.409(3) A 2
H H17D 0.3093 0.2351 1.165 0.036 Uiso calc PR 0.409(3) A 2
H H17E 0.2636 0.3132 1.2328 0.036 Uiso calc PR 0.409(3) A 2
H H17F 0.3119 0.3724 1.1574 0.036 Uiso calc PR 0.409(3) A 2
C C18B 0.1219(4) 0.1738(5) 1.2287(3) 0.0243(7) Uani d P 0.409(3) A 2
H H18D 0.0624 0.144 1.2399 0.036 Uiso calc PR 0.409(3) A 2
H H18E 0.1436 0.2241 1.2747 0.036 Uiso calc PR 0.409(3) A 2
H H18F 0.1638 0.1094 1.2238 0.036 Uiso calc PR 0.409(3) A 2
C C14 0.16135(15) 0.58652(19) 1.12283(14) 0.0215(5) Uani d . 1 . .
C C311 0.19823(15) 0.8522(2) 1.17253(14) 0.0212(5) Uani d . 1 A .
C C312 0.23991(16) 0.8923(2) 1.24725(15) 0.0261(5) Uani d . 1 . .
H H312 0.3036 0.898 1.2531 0.031 Uiso calc R 1 A .
C C313 0.18891(18) 0.9239(2) 1.31310(16) 0.0336(6) Uani d . 1 A .
H H313 0.2177 0.9501 1.3642 0.04 Uiso calc R 1 . .
C C314 0.09599(18) 0.9173(2) 1.30437(17) 0.0372(6) Uani d . 1 . .
H H314 0.0611 0.9395 1.3493 0.045 Uiso calc R 1 A .
C C315 0.05421(17) 0.8787(2) 1.23056(18) 0.0364(6) Uani d . 1 A .
H H315 -0.0095 0.8745 1.2248 0.044 Uiso calc R 1 . .
C C316 0.10419(16) 0.8460(2) 1.16490(16) 0.0289(5) Uani d . 1 . .
H H316 0.0748 0.8192 1.1143 0.035 Uiso calc R 1 A .
C C321 0.22426(16) 0.8831(2) 0.99645(14) 0.0239(5) Uani d . 1 A .
C C322 0.17703(18) 0.9858(2) 1.00150(15) 0.0329(6) Uani d . 1 . .
H H322 0.1615 1.014 1.0544 0.04 Uiso calc R 1 A .
C C323 0.1525(2) 1.0472(2) 0.92915(17) 0.0409(7) Uani d . 1 A .
H H323 0.1194 1.1167 0.9329 0.049 Uiso calc R 1 . .
C C324 0.1756(2) 1.0084(2) 0.85193(16) 0.0383(6) Uani d . 1 . .
H H324 0.1591 1.0511 0.8028 0.046 Uiso calc R 1 A .
C C325 0.22301(19) 0.9068(2) 0.84678(16) 0.0362(6) Uani d . 1 A .
H H325 0.2393 0.8796 0.7939 0.043 Uiso calc R 1 . .
C C326 0.24695(16) 0.8442(2) 0.91864(14) 0.0280(5) Uani d . 1 . .
H H326 0.2791 0.7741 0.9144 0.034 Uiso calc R 1 A .
C C331 0.37540(15) 0.8504(2) 1.11391(13) 0.0224(5) Uani d . 1 A .
C C332 0.40227(19) 0.9603(2) 1.09345(18) 0.0389(7) Uani d . 1 . .
H H332 0.3623 1.0096 1.0618 0.047 Uiso calc R 1 A .
C C333 0.4886(2) 0.9988(3) 1.1196(2) 0.0510(8) Uani d . 1 A .
H H333 0.5073 1.074 1.1053 0.061 Uiso calc R 1 . .
C C334 0.54615(18) 0.9282(3) 1.16566(18) 0.0431(8) Uani d . 1 . .
H H334 0.6043 0.955 1.1839 0.052 Uiso calc R 1 A .
C C335 0.52026(16) 0.8193(3) 1.18548(16) 0.0353(6) Uani d . 1 A .
H H335 0.5605 0.7705 1.2172 0.042 Uiso calc R 1 . .
C C336 0.43533(15) 0.7797(2) 1.15942(14) 0.0264(5) Uani d . 1 . .
H H336 0.4181 0.7035 1.1729 0.032 Uiso calc R 1 A .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 Rh1 O12 . . 176.48(9) ?
C14 Rh1 N11 . . 93.62(9) ?
O12 Rh1 N11 . . 89.53(7) ?
C14 Rh1 P13 . . 91.86(7) ?
O12 Rh1 P13 . . 84.97(5) ?
N11 Rh1 P13 . . 174.49(6) ?
C2 N11 C11A . . 114.9(2) ?
C2 N11 C11B . . 117.8(2) ?
C2 N11 Rh1 . . 125.77(17) ?
C11A N11 Rh1 . . 117.14(17) ?
C11B N11 Rh1 . . 113.14(19) ?
C4 O12 Rh1 . . 126.75(15) ?
C311 P13 C331 . . 103.07(10) ?
C311 P13 C321 . . 104.96(11) ?
C331 P13 C321 . . 103.48(11) ?
C311 P13 Rh1 . . 118.23(8) ?
C331 P13 Rh1 . . 112.44(8) ?
C321 P13 Rh1 . . 113.14(8) ?
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 ?
N11 C2 C3 . . 123.8(2) ?
N11 C2 C1 . . 120.3(2) ?
C3 C2 C1 . . 115.8(2) ?
C4 C3 C2 . . 127.4(2) ?
C4 C3 H3 . . 116.3 ?
C2 C3 H3 . . 116.3 ?
O12 C4 C3 . . 126.1(2) ?
O12 C4 C5 . . 113.6(2) ?
C3 C4 C5 . . 120.3(2) ?
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 ?
C12A C11A C16A . . 120 ?
C12A C11A N11 . . 114.94(19) ?
C16A C11A N11 . . 125.06(19) ?
C11A C12A C13A . . 120 ?
C11A C12A C17A . . 118.8(2) ?
C13A C12A C17A . . 121.2(2) ?
C12A C13A C14A . . 120 ?
C12A C13A C18A . . 121.9(2) ?
C14A C13A C18A . . 118.0(2) ?
C15A C14A C13A . . 120 ?
C15A C14A H14A . . 120 ?
C13A C14A H14A . . 120 ?
C14A C15A C16A . . 120 ?
C14A C15A H15A . . 120 ?
C16A C15A H15A . . 120 ?
C15A C16A C11A . . 120 ?
C15A C16A H16A . . 120 ?
C11A C16A H16A . . 120 ?
C12B C11B C16B . . 120 ?
C12B C11B N11 . . 112.0(2) ?
C16B C11B N11 . . 128.0(2) ?
C11B C12B C13B . . 120 ?
C11B C12B C17B . . 119.6(3) ?
C13B C12B C17B . . 120.4(3) ?
C14B C13B C12B . . 120 ?
C14B C13B C18B . . 118.6(3) ?
C12B C13B C18B . . 121.4(3) ?
C13B C14B C15B . . 120 ?
C13B C14B H14B . . 120 ?
C15B C14B H14B . . 120 ?
C16B C15B C14B . . 120 ?
C16B C15B H15B . . 120 ?
C14B C15B H15B . . 120 ?
C15B C16B C11B . . 120 ?
C15B C16B H16B . . 120 ?
C11B C16B H16B . . 120 ?
C12B C17B H17D . . 109.5 ?
C12B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C12B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
C13B C18B H18D . . 109.5 ?
C13B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C13B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
O14 C14 Rh1 . . 178.1(2) ?
C312 C311 C316 . . 118.8(2) ?
C312 C311 P13 . . 122.29(17) ?
C316 C311 P13 . . 118.70(17) ?
C313 C312 C311 . . 120.4(2) ?
C313 C312 H312 . . 119.8 ?
C311 C312 H312 . . 119.8 ?
C314 C313 C312 . . 120.0(2) ?
C314 C313 H313 . . 120 ?
C312 C313 H313 . . 120 ?
C315 C314 C313 . . 120.1(2) ?
C315 C314 H314 . . 120 ?
C313 C314 H314 . . 120 ?
C314 C315 C316 . . 120.5(2) ?
C314 C315 H315 . . 119.7 ?
C316 C315 H315 . . 119.7 ?
C315 C316 C311 . . 120.2(2) ?
C315 C316 H316 . . 119.9 ?
C311 C316 H316 . . 119.9 ?
C326 C321 C322 . . 119.0(2) ?
C326 C321 P13 . . 117.40(18) ?
C322 C321 P13 . . 123.59(18) ?
C321 C322 C323 . . 120.0(2) ?
C321 C322 H322 . . 120 ?
C323 C322 H322 . . 120 ?
C324 C323 C322 . . 120.8(2) ?
C324 C323 H323 . . 119.6 ?
C322 C323 H323 . . 119.6 ?
C325 C324 C323 . . 119.3(2) ?
C325 C324 H324 . . 120.3 ?
C323 C324 H324 . . 120.3 ?
C324 C325 C326 . . 120.3(2) ?
C324 C325 H325 . . 119.9 ?
C326 C325 H325 . . 119.9 ?
C321 C326 C325 . . 120.6(2) ?
C321 C326 H326 . . 119.7 ?
C325 C326 H326 . . 119.7 ?
C332 C331 C336 . . 119.0(2) ?
C332 C331 P13 . . 122.3(2) ?
C336 C331 P13 . . 118.61(18) ?
C331 C332 C333 . . 119.8(3) ?
C331 C332 H332 . . 120.1 ?
C333 C332 H332 . . 120.1 ?
C334 C333 C332 . . 120.2(3) ?
C334 C333 H333 . . 119.9 ?
C332 C333 H333 . . 119.9 ?
C335 C334 C333 . . 120.3(3) ?
C335 C334 H334 . . 119.9 ?
C333 C334 H334 . . 119.9 ?
C334 C335 C336 . . 120.2(3) ?
C334 C335 H335 . . 119.9 ?
C336 C335 H335 . . 119.9 ?
C335 C336 C331 . . 120.5(3) ?
C335 C336 H336 . . 119.7 ?
C331 C336 H336 . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C14 . 1.807(2) ?
Rh1 O12 . 2.0280(15) ?
Rh1 N11 . 2.069(2) ?
Rh1 P13 . 2.2635(6) ?
N11 C2 . 1.320(3) ?
N11 C11A . 1.463(3) ?
N11 C11B . 1.522(3) ?
O12 C4 . 1.290(3) ?
O14 C14 . 1.152(3) ?
P13 C311 . 1.821(2) ?
P13 C331 . 1.828(2) ?
P13 C321 . 1.828(2) ?
C1 C2 . 1.508(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.410(3) ?
C3 C4 . 1.366(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.507(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11A C12A . 1.39 ?
C11A C16A . 1.39 ?
C12A C13A . 1.39 ?
C12A C17A . 1.515(5) ?
C13A C14A . 1.39 ?
C13A C18A . 1.516(4) ?
C14A C15A . 1.39 ?
C14A H14A . 0.95 ?
C15A C16A . 1.39 ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C17A H17A . 0.98 ?
C17A H17B . 0.98 ?
C17A H17C . 0.98 ?
C11B C12B . 1.39 ?
C11B C16B . 1.39 ?
C12B C13B . 1.39 ?
C12B C17B . 1.506(7) ?
C13B C14B . 1.39 ?
C13B C18B . 1.522(6) ?
C14B C15B . 1.39 ?
C14B H14B . 0.95 ?
C15B C16B . 1.39 ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C17B H17F . 0.98 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C311 C312 . 1.395(3) ?
C311 C316 . 1.401(3) ?
C312 C313 . 1.388(3) ?
C312 H312 . 0.95 ?
C313 C314 . 1.386(4) ?
C313 H313 . 0.95 ?
C314 C315 . 1.378(4) ?
C314 H314 . 0.95 ?
C315 C316 . 1.379(3) ?
C315 H315 . 0.95 ?
C316 H316 . 0.95 ?
C321 C326 . 1.388(3) ?
C321 C322 . 1.390(3) ?
C322 C323 . 1.391(4) ?
C322 H322 . 0.95 ?
C323 C324 . 1.381(4) ?
C323 H323 . 0.95 ?
C324 C325 . 1.380(4) ?
C324 H324 . 0.95 ?
C325 C326 . 1.390(3) ?
C325 H325 . 0.95 ?
C326 H326 . 0.95 ?
C331 C332 . 1.384(4) ?
C331 C336 . 1.388(3) ?
C332 C333 . 1.403(4) ?
C332 H332 . 0.95 ?
C333 C334 . 1.369(5) ?
C333 H333 . 0.95 ?
C334 C335 . 1.366(4) ?
C334 H334 . 0.95 ?
C335 C336 . 1.387(3) ?
C335 H335 . 0.95 ?
C336 H336 . 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C326 H326 O12 . 0.95 2.36 3.177(3) 143
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
C14 Rh1 N11 C2 . . . . 174.7(3) ?
O12 Rh1 N11 C2 . . . . -3.8(3) ?
C14 Rh1 N11 C11A . . . . -23.0(2) ?
O12 Rh1 N11 C11A . . . . 158.5(2) ?
C14 Rh1 N11 C11B . . . . 15.6(2) ?
O12 Rh1 N11 C11B . . . . -162.8(2) ?
N11 Rh1 O12 C4 . . . . 8.13(19) ?
P13 Rh1 O12 C4 . . . . -171.45(18) ?
C14 Rh1 P13 C311 . . . . 16.41(11) ?
O12 Rh1 P13 C311 . . . . -165.13(10) ?
C14 Rh1 P13 C331 . . . . 136.38(11) ?
O12 Rh1 P13 C331 . . . . -45.16(9) ?
C14 Rh1 P13 C321 . . . . -106.82(11) ?
O12 Rh1 P13 C321 . . . . 71.63(10) ?
C11A N11 C2 C3 . . . . -164.1(3) ?
C11B N11 C2 C3 . . . . 156.7(3) ?
Rh1 N11 C2 C3 . . . . -1.5(4) ?
C11A N11 C2 C1 . . . . 16.8(4) ?
C11B N11 C2 C1 . . . . -22.4(4) ?
Rh1 N11 C2 C1 . . . . 179.4(2) ?
N11 C2 C3 C4 . . . . 5.4(5) ?
C1 C2 C3 C4 . . . . -175.5(3) ?
Rh1 O12 C4 C3 . . . . -7.5(3) ?
Rh1 O12 C4 C5 . . . . 171.45(15) ?
C2 C3 C4 O12 . . . . -0.5(4) ?
C2 C3 C4 C5 . . . . -179.4(3) ?
C2 N11 C11A C12A . . . . -98.8(3) ?
C11B N11 C11A C12A . . . . 4.8(3) ?
Rh1 N11 C11A C12A . . . . 97.0(2) ?
C2 N11 C11A C16A . . . . 81.7(3) ?
C11B N11 C11A C16A . . . . -174.7(4) ?
Rh1 N11 C11A C16A . . . . -82.5(2) ?
C16A C11A C12A C13A . . . . 0 ?
N11 C11A C12A C13A . . . . -179.5(3) ?
C16A C11A C12A C17A . . . . 178.9(3) ?
N11 C11A C12A C17A . . . . -0.6(3) ?
C11A C12A C13A C14A . . . . 0 ?
C17A C12A C13A C14A . . . . -178.9(3) ?
C11A C12A C13A C18A . . . . -176.5(3) ?
C17A C12A C13A C18A . . . . 4.6(4) ?
C12A C13A C14A C15A . . . . 0 ?
C18A C13A C14A C15A . . . . 176.7(3) ?
C13A C14A C15A C16A . . . . 0 ?
C14A C15A C16A C11A . . . . 0 ?
C12A C11A C16A C15A . . . . 0 ?
N11 C11A C16A C15A . . . . 179.5(3) ?
C2 N11 C11B C12B . . . . 98.0(3) ?
C11A N11 C11B C12B . . . . 3.6(3) ?
Rh1 N11 C11B C12B . . . . -101.2(2) ?
C2 N11 C11B C16B . . . . -84.8(3) ?
C11A N11 C11B C16B . . . . -179.2(5) ?
Rh1 N11 C11B C16B . . . . 76.1(3) ?
C16B C11B C12B C13B . . . . 0 ?
N11 C11B C12B C13B . . . . 177.5(3) ?
C16B C11B C12B C17B . . . . -178.1(4) ?
N11 C11B C12B C17B . . . . -0.6(4) ?
C11B C12B C13B C14B . . . . 0 ?
C17B C12B C13B C14B . . . . 178.1(4) ?
C11B C12B C13B C18B . . . . -178.8(4) ?
C17B C12B C13B C18B . . . . -0.7(5) ?
C12B C13B C14B C15B . . . . 0 ?
C18B C13B C14B C15B . . . . 178.8(4) ?
C13B C14B C15B C16B . . . . 0 ?
C14B C15B C16B C11B . . . . 0 ?
C12B C11B C16B C15B . . . . 0 ?
N11 C11B C16B C15B . . . . -177.0(4) ?
C331 P13 C311 C312 . . . . -16.6(2) ?
C321 P13 C311 C312 . . . . -124.6(2) ?
Rh1 P13 C311 C312 . . . . 108.17(19) ?
C331 P13 C311 C316 . . . . 168.3(2) ?
C321 P13 C311 C316 . . . . 60.2(2) ?
Rh1 P13 C311 C316 . . . . -67.0(2) ?
C316 C311 C312 C313 . . . . 0.9(4) ?
P13 C311 C312 C313 . . . . -174.3(2) ?
C311 C312 C313 C314 . . . . -0.9(4) ?
C312 C313 C314 C315 . . . . 0.4(4) ?
C313 C314 C315 C316 . . . . 0.1(5) ?
C314 C315 C316 C311 . . . . -0.2(4) ?
C312 C311 C316 C315 . . . . -0.3(4) ?
P13 C311 C316 C315 . . . . 175.1(2) ?
C311 P13 C321 C326 . . . . -166.46(19) ?
C331 P13 C321 C326 . . . . 85.8(2) ?
Rh1 P13 C321 C326 . . . . -36.2(2) ?
C311 P13 C321 C322 . . . . 15.4(2) ?
C331 P13 C321 C322 . . . . -92.3(2) ?
Rh1 P13 C321 C322 . . . . 145.7(2) ?
C326 C321 C322 C323 . . . . 0.6(4) ?
P13 C321 C322 C323 . . . . 178.7(2) ?
C321 C322 C323 C324 . . . . -1.0(4) ?
C322 C323 C324 C325 . . . . 0.6(5) ?
C323 C324 C325 C326 . . . . 0.2(5) ?
C322 C321 C326 C325 . . . . 0.1(4) ?
P13 C321 C326 C325 . . . . -178.1(2) ?
C324 C325 C326 C321 . . . . -0.5(4) ?
C311 P13 C331 C332 . . . . -83.3(2) ?
C321 P13 C331 C332 . . . . 25.9(2) ?
Rh1 P13 C331 C332 . . . . 148.32(19) ?
C311 P13 C331 C336 . . . . 93.63(19) ?
C321 P13 C331 C336 . . . . -157.22(18) ?
Rh1 P13 C331 C336 . . . . -34.78(19) ?
C336 C331 C332 C333 . . . . -0.7(4) ?
P13 C331 C332 C333 . . . . 176.2(2) ?
C331 C332 C333 C334 . . . . -0.4(4) ?
C332 C333 C334 C335 . . . . 0.9(4) ?
C333 C334 C335 C336 . . . . -0.3(4) ?
C334 C335 C336 C331 . . . . -0.8(3) ?
C332 C331 C336 C335 . . . . 1.3(3) ?
P13 C331 C336 C335 . . . . -175.74(17) ?
