#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/43/2224399.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_2224399
loop_
_publ_author_name
'Venter, Gertruida J. S.'
'Steyl, Gideon'
'Roodt, Andreas'
_publ_section_title
;Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-κ²N,O](triphenylphosphine-κP)rhodium(I)
 acetone hemisolvate
;
_journal_coeditor_code           PV2227
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1606
_journal_page_last               m1607
_journal_paper_doi               10.1107/S160053680904817X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Rh (C13 H16 N O) (C18 H15 P) (C O)], 0.5C3 H6 O'
_chemical_formula_moiety         'C32 H31 N O2 P Rh, 0.5(C3 H6 O)'
_chemical_formula_sum            'C33.5 H34 N O2.5 P Rh'
_chemical_formula_weight         624.5
_chemical_name_systematic
;
Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-
κ²N,O](triphenylphosphine-κP)rhodium(I) acetone
hemisolvate
;
_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                 108.7330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8558(8)
_cell_length_b                   11.4028(5)
_cell_length_c                   16.4059(8)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.52
_cell_volume                     2986.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       'ω and φ scans'
_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  0.0415
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23158
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+1.4787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                6081
_reflns_number_total             7425
_reflns_threshold_expression     >2\sI)
_cod_data_source_file            pv2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33.50 H34 N O2.50 P Rh'
_cod_database_code               2224399
_cod_database_fobs_code          2224399
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
C C1 0.7144(2) 0.7625(3) 0.4744(2) 0.0257(7) Uani d . 1 . .
H H1A 0.7697 0.7807 0.5152 0.039 Uiso calc R 1 . .
H H1B 0.6712 0.7804 0.5007 0.039 Uiso calc R 1 . .
H H1C 0.7048 0.8097 0.4222 0.039 Uiso calc R 1 . .
C C2 0.71032(17) 0.6337(2) 0.45128(18) 0.0168(5) Uani d . 1 . .
C C3 0.65757(17) 0.5637(2) 0.48382(18) 0.0183(6) Uani d . 1 . .
H H3 0.6324 0.6017 0.5209 0.022 Uiso calc R 1 . .
C C4 0.63880(17) 0.4461(2) 0.46740(19) 0.0180(6) Uani d . 1 . .
C C5 0.57863(19) 0.3856(3) 0.5045(2) 0.0265(7) Uani d . 1 . .
H H5A 0.5288 0.3609 0.4577 0.04 Uiso calc R 1 . .
H H5B 0.5621 0.4399 0.5425 0.04 Uiso calc R 1 . .
H H5C 0.6058 0.3167 0.5375 0.04 Uiso calc R 1 . .
C C14 0.84522(17) 0.4446(2) 0.32802(17) 0.0166(5) Uani d . 1 . .
C C111 0.80357(17) 0.6734(2) 0.37352(18) 0.0164(5) Uani d . 1 . .
C C112 0.76869(19) 0.7250(2) 0.2919(2) 0.0223(6) Uani d . 1 . .
C C113 0.8183(2) 0.8000(3) 0.2624(2) 0.0271(7) Uani d . 1 . .
H H113 0.7952 0.8365 0.2078 0.033 Uiso calc R 1 . .
C C114 0.9008(2) 0.8226(2) 0.3109(2) 0.0292(7) Uani d . 1 . .
H H114 0.9338 0.8746 0.2897 0.035 Uiso calc R 1 . .
C C115 0.93503(19) 0.7690(2) 0.3902(2) 0.0242(6) Uani d . 1 . .
H H115 0.9919 0.7836 0.4228 0.029 Uiso calc R 1 . .
C C116 0.88743(18) 0.6938(2) 0.42310(19) 0.0194(6) Uani d . 1 . .
C C117 0.6798(2) 0.6980(3) 0.2380(2) 0.0318(7) Uani d . 1 . .
H H11A 0.6667 0.7385 0.1826 0.048 Uiso calc R 1 . .
H H11B 0.6414 0.7247 0.2682 0.048 Uiso calc R 1 . .
H H11C 0.6734 0.6132 0.2283 0.048 Uiso calc R 1 . .
C C118 0.92484(19) 0.6332(3) 0.5082(2) 0.0257(7) Uani d . 1 . .
H H11D 0.9859 0.6413 0.5269 0.039 Uiso calc R 1 . .
H H11E 0.9099 0.5499 0.5021 0.039 Uiso calc R 1 . .
H H11F 0.9031 0.6689 0.551 0.039 Uiso calc R 1 . .
C C311 0.82259(17) 0.1691(2) 0.27715(17) 0.0149(5) Uani d . 1 . .
C C312 0.90839(17) 0.1910(2) 0.30147(18) 0.0168(5) Uani d . 1 . .
H H312 0.9352 0.2308 0.354 0.02 Uiso calc R 1 . .
C C313 0.95533(17) 0.1553(2) 0.24967(19) 0.0193(6) Uani d . 1 . .
H H313 1.0138 0.1707 0.267 0.023 Uiso calc R 1 . .
C C314 0.91660(18) 0.0976(2) 0.17315(19) 0.0212(6) Uani d . 1 . .
H H314 0.9483 0.0736 0.1375 0.025 Uiso calc R 1 . .
C C315 0.83113(18) 0.0749(2) 0.14845(19) 0.0190(6) Uani d . 1 . .
H H315 0.8045 0.035 0.0959 0.023 Uiso calc R 1 . .
C C316 0.78449(17) 0.1103(2) 0.20019(18) 0.0168(5) Uani d . 1 . .
H H316 0.7261 0.0943 0.1829 0.02 Uiso calc R 1 . .
C C321 0.66208(17) 0.1553(2) 0.30122(17) 0.0153(5) Uani d . 1 . .
C C322 0.59944(17) 0.2176(2) 0.24164(19) 0.0202(6) Uani d . 1 . .
H H322 0.6093 0.296 0.2279 0.024 Uiso calc R 1 . .
C C323 0.52197(18) 0.1657(3) 0.2017(2) 0.0243(6) Uani d . 1 . .
H H323 0.4799 0.208 0.1594 0.029 Uiso calc R 1 . .
C C324 0.50573(19) 0.0534(3) 0.2231(2) 0.0260(7) Uani d . 1 . .
H H324 0.4523 0.019 0.1966 0.031 Uiso calc R 1 . .
C C325 0.5676(2) -0.0085(3) 0.2829(2) 0.0386(9) Uani d . 1 . .
H H325 0.557 -0.086 0.2979 0.046 Uiso calc R 1 . .
C C326 0.6459(2) 0.0424(3) 0.3217(2) 0.0335(8) Uani d . 1 . .
H H326 0.6884 -0.001 0.3627 0.04 Uiso calc R 1 . .
C C331 0.81170(17) 0.1399(2) 0.44688(17) 0.0156(5) Uani d . 1 . .
C C332 0.7927(2) 0.1752(3) 0.51929(19) 0.0266(7) Uani d . 1 . .
H H332 0.7579 0.2416 0.5163 0.032 Uiso calc R 1 . .
C C333 0.8240(2) 0.1144(3) 0.5959(2) 0.0334(8) Uani d . 1 . .
H H333 0.8091 0.1378 0.6447 0.04 Uiso calc R 1 . .
C C334 0.8770(2) 0.0196(3) 0.60188(19) 0.0263(7) Uani d . 1 . .
H H334 0.8999 -0.0205 0.655 0.032 Uiso calc R 1 . .
C C335 0.89635(18) -0.0163(2) 0.53013(19) 0.0222(6) Uani d . 1 . .
H H335 0.932 -0.082 0.5339 0.027 Uiso calc R 1 . .
C C336 0.86407(18) 0.0429(2) 0.45242(19) 0.0196(6) Uani d . 1 . .
H H336 0.8775 0.0176 0.4032 0.024 Uiso calc R 1 . .
N N11 0.75420(14) 0.59212(18) 0.40401(15) 0.0148(5) Uani d . 1 . .
O O12 0.66821(11) 0.37910(16) 0.42069(13) 0.0174(4) Uani d . 1 . .
O O14 0.90058(13) 0.46375(18) 0.30306(13) 0.0225(4) Uani d . 1 . .
P P13 0.76530(4) 0.22182(6) 0.34722(4) 0.01315(15) Uani d . 1 . .
Rh Rh1 0.761010(12) 0.417429(17) 0.371227(13) 0.01263(8) Uani d . 1 . .
O O01 0.4759(6) 0.3631(7) 0.0331(6) 0.0963(16) Uani d P 0.5 . .
C C01 0.4182(4) 0.5252(5) -0.0389(4) 0.0963(16) Uani d D 1 . .
H H01A 0.366 0.4813 -0.0482 0.144 Uiso calc R 1 . .
H H01B 0.4236 0.5472 -0.0946 0.144 Uiso calc R 1 . .
H H01C 0.4173 0.5961 -0.0055 0.144 Uiso calc R 1 . .
C C02 0.4899(9) 0.4513(10) 0.0086(9) 0.0963(16) Uani d PD 0.5 . .
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'
Cl Cl 0.1484 0.1585 '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
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 . . 120.5(2) ?
C3 C2 C1 . . 115.8(2) ?
C4 C3 C2 . . 127.1(3) ?
C4 C3 H3 . . 116.5 ?
C2 C3 H3 . . 116.5 ?
O12 C4 C3 . . 125.6(3) ?
O12 C4 C5 . . 113.9(2) ?
C3 C4 C5 . . 120.4(3) ?
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 ?
O14 C14 Rh1 . . 177.7(2) ?
C116 C111 C112 . . 121.1(3) ?
C116 C111 N11 . . 119.5(2) ?
C112 C111 N11 . . 119.3(2) ?
C113 C112 C111 . . 118.4(3) ?
C113 C112 C117 . . 121.2(3) ?
C111 C112 C117 . . 120.4(3) ?
C112 C113 C114 . . 121.3(3) ?
C112 C113 H113 . . 119.3 ?
C114 C113 H113 . . 119.3 ?
C115 C114 C113 . . 119.6(3) ?
C115 C114 H114 . . 120.2 ?
C113 C114 H114 . . 120.2 ?
C114 C115 C116 . . 121.2(3) ?
C114 C115 H115 . . 119.4 ?
C116 C115 H115 . . 119.4 ?
C115 C116 C111 . . 118.3(3) ?
C115 C116 C118 . . 121.3(3) ?
C111 C116 C118 . . 120.4(3) ?
C112 C117 H11A . . 109.5 ?
C112 C117 H11B . . 109.5 ?
H11A C117 H11B . . 109.5 ?
C112 C117 H11C . . 109.5 ?
H11A C117 H11C . . 109.5 ?
H11B C117 H11C . . 109.5 ?
C116 C118 H11D . . 109.5 ?
C116 C118 H11E . . 109.5 ?
H11D C118 H11E . . 109.5 ?
C116 C118 H11F . . 109.5 ?
H11D C118 H11F . . 109.5 ?
H11E C118 H11F . . 109.5 ?
C316 C311 C312 . . 118.7(3) ?
C316 C311 P13 . . 123.2(2) ?
C312 C311 P13 . . 118.1(2) ?
C311 C312 C313 . . 120.8(3) ?
C311 C312 H312 . . 119.6 ?
C313 C312 H312 . . 119.6 ?
C314 C313 C312 . . 119.8(3) ?
C314 C313 H313 . . 120.1 ?
C312 C313 H313 . . 120.1 ?
C313 C314 C315 . . 119.8(3) ?
C313 C314 H314 . . 120.1 ?
C315 C314 H314 . . 120.1 ?
C316 C315 C314 . . 120.3(3) ?
C316 C315 H315 . . 119.8 ?
C314 C315 H315 . . 119.8 ?
C315 C316 C311 . . 120.5(3) ?
C315 C316 H316 . . 119.7 ?
C311 C316 H316 . . 119.7 ?
C326 C321 C322 . . 119.0(3) ?
C326 C321 P13 . . 121.6(2) ?
C322 C321 P13 . . 119.3(2) ?
C321 C322 C323 . . 120.2(3) ?
C321 C322 H322 . . 119.9 ?
C323 C322 H322 . . 119.9 ?
C324 C323 C322 . . 120.6(3) ?
C324 C323 H323 . . 119.7 ?
C322 C323 H323 . . 119.7 ?
C325 C324 C323 . . 119.4(3) ?
C325 C324 H324 . . 120.3 ?
C323 C324 H324 . . 120.3 ?
C324 C325 C326 . . 120.1(3) ?
C324 C325 H325 . . 119.9 ?
C326 C325 H325 . . 119.9 ?
C321 C326 C325 . . 120.6(3) ?
C321 C326 H326 . . 119.7 ?
C325 C326 H326 . . 119.7 ?
C332 C331 C336 . . 119.2(3) ?
C332 C331 P13 . . 117.9(2) ?
C336 C331 P13 . . 122.8(2) ?
C333 C332 C331 . . 120.5(3) ?
C333 C332 H332 . . 119.7 ?
C331 C332 H332 . . 119.7 ?
C332 C333 C334 . . 120.3(3) ?
C332 C333 H333 . . 119.9 ?
C334 C333 H333 . . 119.9 ?
C335 C334 C333 . . 119.6(3) ?
C335 C334 H334 . . 120.2 ?
C333 C334 H334 . . 120.2 ?
C334 C335 C336 . . 120.5(3) ?
C334 C335 H335 . . 119.7 ?
C336 C335 H335 . . 119.7 ?
C335 C336 C331 . . 119.8(3) ?
C335 C336 H336 . . 120.1 ?
C331 C336 H336 . . 120.1 ?
C2 N11 C111 . . 118.0(2) ?
C2 N11 Rh1 . . 125.79(18) ?
C111 N11 Rh1 . . 116.24(17) ?
C4 O12 Rh1 . . 127.13(18) ?
C311 P13 C321 . . 103.27(12) ?
C311 P13 C331 . . 103.55(12) ?
C321 P13 C331 . . 103.59(12) ?
C311 P13 Rh1 . . 119.08(9) ?
C321 P13 Rh1 . . 113.64(9) ?
C331 P13 Rh1 . . 112.06(9) ?
C14 Rh1 O12 . . 177.36(10) ?
C14 Rh1 N11 . . 93.02(11) ?
O12 Rh1 N11 . . 89.38(8) ?
C14 Rh1 P13 . . 91.59(9) ?
O12 Rh1 P13 . . 85.95(6) ?
N11 Rh1 P13 . . 174.36(7) ?
C02 C01 H01A . . 109.5 ?
C02 C01 H01B . . 109.5 ?
H01A C01 H01B . . 109.5 ?
C02 C01 H01C . . 109.5 ?
H01A C01 H01C . . 109.5 ?
H01B C01 H01C . . 109.5 ?
O01 C02 C01 . . 117.7(13) ?
O01 C02 C01 . 3_665 110.6(12) ?
C01 C02 C01 . 3_665 131.4(9) ?
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
C1 C2 . 1.513(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N11 . 1.320(4) ?
C2 C3 . 1.420(4) ?
C3 C4 . 1.384(4) ?
C3 H3 . 0.95 ?
C4 O12 . 1.289(3) ?
C4 C5 . 1.507(4) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C14 O14 . 1.154(3) ?
C14 Rh1 . 1.805(3) ?
C111 C116 . 1.405(4) ?
C111 C112 . 1.406(4) ?
C111 N11 . 1.439(3) ?
C112 C113 . 1.387(4) ?
C112 C117 . 1.507(4) ?
C113 C114 . 1.388(5) ?
C113 H113 . 0.95 ?
C114 C115 . 1.385(5) ?
C114 H114 . 0.95 ?
C115 C116 . 1.396(4) ?
C115 H115 . 0.95 ?
C116 C118 . 1.503(4) ?
C117 H11A . 0.98 ?
C117 H11B . 0.98 ?
C117 H11C . 0.98 ?
C118 H11D . 0.98 ?
C118 H11E . 0.98 ?
C118 H11F . 0.98 ?
C311 C316 . 1.391(4) ?
C311 C312 . 1.394(4) ?
C311 P13 . 1.825(3) ?
C312 C313 . 1.395(4) ?
C312 H312 . 0.95 ?
C313 C314 . 1.382(4) ?
C313 H313 . 0.95 ?
C314 C315 . 1.390(4) ?
C314 H314 . 0.95 ?
C315 C316 . 1.389(4) ?
C315 H315 . 0.95 ?
C316 H316 . 0.95 ?
C321 C326 . 1.380(4) ?
C321 C322 . 1.383(4) ?
C321 P13 . 1.824(3) ?
C322 C323 . 1.391(4) ?
C322 H322 . 0.95 ?
C323 C324 . 1.378(4) ?
C323 H323 . 0.95 ?
C324 C325 . 1.375(4) ?
C324 H324 . 0.95 ?
C325 C326 . 1.394(4) ?
C325 H325 . 0.95 ?
C326 H326 . 0.95 ?
C331 C332 . 1.385(4) ?
C331 C336 . 1.400(4) ?
C331 P13 . 1.827(3) ?
C332 C333 . 1.383(4) ?
C332 H332 . 0.95 ?
C333 C334 . 1.386(4) ?
C333 H333 . 0.95 ?
C334 C335 . 1.380(4) ?
C334 H334 . 0.95 ?
C335 C336 . 1.390(4) ?
C335 H335 . 0.95 ?
C336 H336 . 0.95 ?
N11 Rh1 . 2.076(2) ?
O12 Rh1 . 2.0277(19) ?
P13 Rh1 . 2.2701(7) ?
O01 C02 . 1.135(12) ?
C01 C02 . 1.474(13) ?
C01 H01A . 0.98 ?
C01 H01B . 0.98 ?
C01 H01C . 0.98 ?
C02 C01 3_665 1.492(16) ?
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
C332 H332 O12 . 0.95 2.38 3.201(3) 144
C334 H334 O14 4_566 0.95 2.51 3.201(4) 130
C1 H1B O01 2_655 0.98 2.54 3.372(9) 142
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
N11 C2 C3 C4 . . . . -4.8(5) ?
C1 C2 C3 C4 . . . . 175.4(3) ?
C2 C3 C4 O12 . . . . 1.8(5) ?
C2 C3 C4 C5 . . . . -177.6(3) ?
C116 C111 C112 C113 . . . . -2.1(4) ?
N11 C111 C112 C113 . . . . -177.7(3) ?
C116 C111 C112 C117 . . . . 177.3(3) ?
N11 C111 C112 C117 . . . . 1.7(4) ?
C111 C112 C113 C114 . . . . 1.2(4) ?
C117 C112 C113 C114 . . . . -178.3(3) ?
C112 C113 C114 C115 . . . . 0.4(5) ?
C113 C114 C115 C116 . . . . -1.1(4) ?
C114 C115 C116 C111 . . . . 0.1(4) ?
C114 C115 C116 C118 . . . . 178.5(3) ?
C112 C111 C116 C115 . . . . 1.5(4) ?
N11 C111 C116 C115 . . . . 177.1(2) ?
C112 C111 C116 C118 . . . . -176.9(3) ?
N11 C111 C116 C118 . . . . -1.3(4) ?
C316 C311 C312 C313 . . . . 0.3(4) ?
P13 C311 C312 C313 . . . . -178.5(2) ?
C311 C312 C313 C314 . . . . 0.1(4) ?
C312 C313 C314 C315 . . . . -0.3(4) ?
C313 C314 C315 C316 . . . . 0.2(4) ?
C314 C315 C316 C311 . . . . 0.1(4) ?
C312 C311 C316 C315 . . . . -0.4(4) ?
P13 C311 C316 C315 . . . . 178.3(2) ?
C326 C321 C322 C323 . . . . -1.5(4) ?
P13 C321 C322 C323 . . . . 175.9(2) ?
C321 C322 C323 C324 . . . . 2.2(5) ?
C322 C323 C324 C325 . . . . -1.5(5) ?
C323 C324 C325 C326 . . . . 0.2(6) ?
C322 C321 C326 C325 . . . . 0.2(5) ?
P13 C321 C326 C325 . . . . -177.2(3) ?
C324 C325 C326 C321 . . . . 0.5(6) ?
C336 C331 C332 C333 . . . . -0.9(5) ?
P13 C331 C332 C333 . . . . 178.1(3) ?
C331 C332 C333 C334 . . . . 2.0(5) ?
C332 C333 C334 C335 . . . . -2.0(5) ?
C333 C334 C335 C336 . . . . 0.9(5) ?
C334 C335 C336 C331 . . . . 0.2(4) ?
C332 C331 C336 C335 . . . . -0.2(4) ?
P13 C331 C336 C335 . . . . -179.2(2) ?
C3 C2 N11 C111 . . . . 178.5(3) ?
C1 C2 N11 C111 . . . . -1.7(4) ?
C3 C2 N11 Rh1 . . . . -3.0(4) ?
C1 C2 N11 Rh1 . . . . 176.8(2) ?
C116 C111 N11 C2 . . . . 91.5(3) ?
C112 C111 N11 C2 . . . . -92.9(3) ?
C116 C111 N11 Rh1 . . . . -87.2(3) ?
C112 C111 N11 Rh1 . . . . 88.5(3) ?
C3 C4 O12 Rh1 . . . . 9.0(4) ?
C5 C4 O12 Rh1 . . . . -171.64(18) ?
C316 C311 P13 C321 . . . . 9.9(3) ?
C312 C311 P13 C321 . . . . -171.4(2) ?
C316 C311 P13 C331 . . . . 117.7(2) ?
C312 C311 P13 C331 . . . . -63.6(2) ?
C316 C311 P13 Rh1 . . . . -117.1(2) ?
C312 C311 P13 Rh1 . . . . 61.6(2) ?
C326 C321 P13 C311 . . . . 83.9(3) ?
C322 C321 P13 C311 . . . . -93.4(2) ?
C326 C321 P13 C331 . . . . -23.8(3) ?
C322 C321 P13 C331 . . . . 158.9(2) ?
C326 C321 P13 Rh1 . . . . -145.7(2) ?
C322 C321 P13 Rh1 . . . . 37.0(2) ?
C332 C331 P13 C311 . . . . 168.3(2) ?
C336 C331 P13 C311 . . . . -12.7(3) ?
C332 C331 P13 C321 . . . . -84.2(2) ?
C336 C331 P13 C321 . . . . 94.8(3) ?
C332 C331 P13 Rh1 . . . . 38.7(3) ?
C336 C331 P13 Rh1 . . . . -142.3(2) ?
C4 O12 Rh1 N11 . . . . -11.8(2) ?
C4 O12 Rh1 P13 . . . . 165.0(2) ?
C2 N11 Rh1 C14 . . . . -170.1(2) ?
C111 N11 Rh1 C14 . . . . 8.5(2) ?
C2 N11 Rh1 O12 . . . . 8.8(2) ?
C111 N11 Rh1 O12 . . . . -172.62(19) ?
C311 P13 Rh1 C14 . . . . -14.40(13) ?
C321 P13 Rh1 C14 . . . . -136.42(13) ?
C331 P13 Rh1 C14 . . . . 106.57(13) ?
C311 P13 Rh1 O12 . . . . 166.55(12) ?
C321 P13 Rh1 O12 . . . . 44.53(11) ?
C331 P13 Rh1 O12 . . . . -72.48(11) ?
