#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327493.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_4327493
loop_
_publ_author_name
'José Vicente'
'María-Teresa Chicote'
'Rita Guerrero'
'Inmaculada Vicente-Hernández'
'Peter G. Jones'
_publ_section_title
;
 Synthesis of [Ag(NHCMe2)2]ClO4 and Its Use as a Source of Acetimine. 1.
 Synthesis of the First Acetimine Rhodium Complexes and the First Crystal
 Structure of a Diacetonamine Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7644
_journal_page_last               7651
_journal_paper_doi               10.1021/ic035002+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C29 H34 Cl N O4 P Rh'
_chemical_formula_weight         629.90
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.951(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7384(8)
_cell_length_b                   32.027(3)
_cell_length_c                   17.5949(14)
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.2
_cell_volume                     5474.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96871
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.740
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment
'NH free with SADI, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         16011
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+3.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                11916
_reflns_number_total             16011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0350022Bsi20031008_020335.cif
_cod_data_source_block           rodeo
_cod_original_cell_volume        5474.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327493
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_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 0.863370(18) 0.148162(5) 0.919298(10) 0.01406(5) Uani 1 1 d .
P1 P 0.62355(6) 0.146572(18) 0.92020(3) 0.01437(11) Uani 1 1 d .
N1 N 0.8802(2) 0.13144(7) 1.03321(12) 0.0188(4) Uani 1 1 d D
H01 H 0.890(3) 0.1513(8) 1.0599(16) 0.026(8) Uiso 1 1 d D
C1 C 1.0856(2) 0.13555(8) 0.91416(15) 0.0201(5) Uani 1 1 d D
H1 H 1.103(3) 0.1169(7) 0.9566(12) 0.019(7) Uiso 1 1 d D
C2 C 1.0706(2) 0.17679(8) 0.93374(14) 0.0191(5) Uani 1 1 d D
H2 H 1.076(3) 0.1839(8) 0.9868(10) 0.021(7) Uiso 1 1 d D
C3 C 1.0837(3) 0.21338(7) 0.87984(14) 0.0209(5) Uani 1 1 d .
H3A H 1.1438 0.2053 0.8392 0.025 Uiso 1 1 calc R
H3B H 1.1277 0.2371 0.9082 0.025 Uiso 1 1 calc R
C4 C 0.9436(3) 0.22732(8) 0.84358(14) 0.0213(5) Uani 1 1 d .
H4A H 0.9011 0.2469 0.8786 0.026 Uiso 1 1 calc R
H4B H 0.9580 0.2426 0.7959 0.026 Uiso 1 1 calc R
C5 C 0.8453(3) 0.19157(8) 0.82571(13) 0.0188(5) Uani 1 1 d D
H5 H 0.7527(18) 0.2011(8) 0.8183(15) 0.020(7) Uiso 1 1 d D
C6 C 0.8786(3) 0.15244(8) 0.79719(13) 0.0196(5) Uani 1 1 d D
H6 H 0.803(2) 0.1372(8) 0.7742(15) 0.024(7) Uiso 1 1 d D
C7 C 1.0193(3) 0.14028(8) 0.77221(14) 0.0235(5) Uani 1 1 d .
H7A H 1.0666 0.1656 0.7552 0.028 Uiso 1 1 calc R
H7B H 1.0073 0.1210 0.7282 0.028 Uiso 1 1 calc R
C8 C 1.1100(3) 0.11914(8) 0.83571(15) 0.0245(5) Uani 1 1 d .
H8A H 1.0918 0.0887 0.8344 0.029 Uiso 1 1 calc R
H8B H 1.2079 0.1234 0.8259 0.029 Uiso 1 1 calc R
C9 C 0.8925(3) 0.09588(8) 1.06610(14) 0.0216(5) Uani 1 1 d .
C10 C 0.9060(3) 0.09140(9) 1.15129(15) 0.0290(6) Uani 1 1 d .
H10A H 0.9058 0.1191 1.1749 0.035 Uiso 1 1 calc R
H10B H 0.9925 0.0771 1.1666 0.035 Uiso 1 1 calc R
H10C H 0.8285 0.0750 1.1680 0.035 Uiso 1 1 calc R
C11 C 0.8907(3) 0.05702(9) 1.01978(16) 0.0331(6) Uani 1 1 d .
H11A H 0.8669 0.0639 0.9662 0.040 Uiso 1 1 calc R
H11B H 0.8221 0.0377 1.0379 0.040 Uiso 1 1 calc R
H11C H 0.9818 0.0439 1.0247 0.040 Uiso 1 1 calc R
C21 C 0.5268(2) 0.15105(7) 0.82821(13) 0.0149(4) Uani 1 1 d .
C22 C 0.5451(2) 0.12018(8) 0.77333(14) 0.0194(5) Uani 1 1 d .
H22 H 0.6100 0.0984 0.7840 0.023 Uiso 1 1 calc R
C23 C 0.4693(3) 0.12104(8) 0.70350(14) 0.0244(5) Uani 1 1 d .
H23 H 0.4804 0.0995 0.6672 0.029 Uiso 1 1 calc R
C24 C 0.3773(3) 0.15339(9) 0.68691(14) 0.0254(5) Uani 1 1 d .
H24 H 0.3243 0.1538 0.6395 0.030 Uiso 1 1 calc R
C25 C 0.3627(3) 0.18505(8) 0.73907(14) 0.0232(5) Uani 1 1 d .
H25 H 0.3027 0.2078 0.7266 0.028 Uiso 1 1 calc R
C26 C 0.4359(2) 0.18369(7) 0.80990(13) 0.0182(5) Uani 1 1 d .
H26 H 0.4237 0.2052 0.8460 0.022 Uiso 1 1 calc R
C31 C 0.5639(2) 0.19033(7) 0.97585(13) 0.0171(4) Uani 1 1 d .
C32 C 0.4263(3) 0.19335(8) 0.99300(14) 0.0221(5) Uani 1 1 d .
H32 H 0.3626 0.1723 0.9759 0.026 Uiso 1 1 calc R
C33 C 0.3823(3) 0.22688(9) 1.03479(15) 0.0285(6) Uani 1 1 d .
H33 H 0.2885 0.2290 1.0458 0.034 Uiso 1 1 calc R
C34 C 0.4749(3) 0.25721(9) 1.06039(15) 0.0293(6) Uani 1 1 d .
H34 H 0.4445 0.2801 1.0892 0.035 Uiso 1 1 calc R
C35 C 0.6118(3) 0.25444(8) 1.04431(15) 0.0261(5) Uani 1 1 d .
H35 H 0.6754 0.2752 1.0626 0.031 Uiso 1 1 calc R
C36 C 0.6564(3) 0.22116(7) 1.00135(14) 0.0209(5) Uani 1 1 d .
H36 H 0.7499 0.2195 0.9895 0.025 Uiso 1 1 calc R
C41 C 0.5377(2) 0.10275(7) 0.96529(14) 0.0192(5) Uani 1 1 d .
C42 C 0.5593(3) 0.09711(9) 1.04367(15) 0.0278(6) Uani 1 1 d .
H42 H 0.6197 0.1153 1.0725 0.033 Uiso 1 1 calc R
C43 C 0.4932(3) 0.06497(9) 1.08024(17) 0.0349(7) Uani 1 1 d .
H43 H 0.5094 0.0613 1.1337 0.042 Uiso 1 1 calc R
C44 C 0.4046(3) 0.03858(9) 1.03932(19) 0.0389(8) Uani 1 1 d .
H44 H 0.3612 0.0163 1.0642 0.047 Uiso 1 1 calc R
C45 C 0.3792(4) 0.04453(9) 0.96226(19) 0.0407(8) Uani 1 1 d .
H45 H 0.3154 0.0270 0.9343 0.049 Uiso 1 1 calc R
C46 C 0.4461(3) 0.07605(8) 0.92492(16) 0.0289(6) Uani 1 1 d .
H46 H 0.4292 0.0794 0.8715 0.035 Uiso 1 1 calc R
Rh1' Rh 0.275482(18) 0.103011(6) 0.382913(10) 0.01532(5) Uani 1 1 d .
P1' P 0.51108(6) 0.098819(18) 0.38139(3) 0.01430(11) Uani 1 1 d .
N1' N 0.2608(2) 0.10529(7) 0.26374(12) 0.0203(4) Uani 1 1 d D
H01' H 0.248(3) 0.0831(7) 0.2439(14) 0.012(7) Uiso 1 1 d D
C1' C 0.0587(3) 0.08199(9) 0.38223(15) 0.0258(5) Uani 1 1 d D
H1' H 0.051(3) 0.0667(8) 0.3350(11) 0.020(7) Uiso 1 1 d D
C2' C 0.0562(3) 0.12473(9) 0.38257(15) 0.0255(5) Uani 1 1 d D
H2' H 0.045(3) 0.1391(8) 0.3344(11) 0.018(7) Uiso 1 1 d D
C3' C 0.0381(3) 0.15198(10) 0.45153(17) 0.0352(7) Uani 1 1 d .
H3'1 H -0.0163 0.1366 0.4879 0.042 Uiso 1 1 calc R
H3'2 H -0.0142 0.1773 0.4353 0.042 Uiso 1 1 calc R
C4' C 0.1768(3) 0.16495(11) 0.49182(18) 0.0406(8) Uani 1 1 d .
H4'1 H 0.2110 0.1900 0.4662 0.049 Uiso 1 1 calc R
H4'2 H 0.1618 0.1727 0.5451 0.049 Uiso 1 1 calc R
C5' C 0.2863(3) 0.13125(10) 0.49237(15) 0.0286(6) Uani 1 1 d D
H5' H 0.376(2) 0.1434(9) 0.5012(17) 0.032(8) Uiso 1 1 d D
C6' C 0.2686(3) 0.08867(10) 0.50224(14) 0.0265(6) Uani 1 1 d D
H6' H 0.337(3) 0.0689(8) 0.5191(17) 0.034(9) Uiso 1 1 d D
C7' C 0.1347(3) 0.06773(12) 0.52123(17) 0.0407(8) Uani 1 1 d .
H7'1 H 0.0808 0.0875 0.5506 0.049 Uiso 1 1 calc R
H7'2 H 0.1565 0.0432 0.5540 0.049 Uiso 1 1 calc R
C9' C 0.2544(3) 0.13733(9) 0.22057(15) 0.0258(5) Uani 1 1 d .
C8' C 0.0468(3) 0.05367(10) 0.45054(17) 0.0358(7) Uani 1 1 d .
H8'1 H 0.0747 0.0251 0.4368 0.043 Uiso 1 1 calc R
H8'2 H -0.0507 0.0526 0.4630 0.043 Uiso 1 1 calc R
C10' C 0.2632(3) 0.18057(9) 0.25283(17) 0.0344(7) Uani 1 1 d .
H10D H 0.2773 0.1791 0.3084 0.041 Uiso 1 1 calc R
H10E H 0.1774 0.1956 0.2388 0.041 Uiso 1 1 calc R
H10F H 0.3405 0.1954 0.2323 0.041 Uiso 1 1 calc R
C11' C 0.2387(3) 0.13411(10) 0.13543(16) 0.0347(7) Uani 1 1 d .
H11D H 0.3230 0.1440 0.1139 0.042 Uiso 1 1 calc R
H11E H 0.1607 0.1513 0.1160 0.042 Uiso 1 1 calc R
H11F H 0.2222 0.1049 0.1207 0.042 Uiso 1 1 calc R
C21' C 0.6150(2) 0.09411(7) 0.47192(13) 0.0171(4) Uani 1 1 d .
C22' C 0.6851(3) 0.12695(8) 0.50944(14) 0.0225(5) Uani 1 1 d .
H22' H 0.6825 0.1540 0.4871 0.027 Uiso 1 1 calc R
C23' C 0.7587(3) 0.12066(9) 0.57910(15) 0.0267(6) Uani 1 1 d .
H23' H 0.8052 0.1434 0.6040 0.032 Uiso 1 1 calc R
C24' C 0.7645(3) 0.08157(9) 0.61224(15) 0.0269(6) Uani 1 1 d .
H24' H 0.8150 0.0774 0.6598 0.032 Uiso 1 1 calc R
C25' C 0.6961(3) 0.04842(9) 0.57562(15) 0.0275(6) Uani 1 1 d .
H25' H 0.7005 0.0214 0.5979 0.033 Uiso 1 1 calc R
C26' C 0.6211(3) 0.05458(8) 0.50651(14) 0.0225(5) Uani 1 1 d .
H26' H 0.5734 0.0318 0.4823 0.027 Uiso 1 1 calc R
C31' C 0.5729(2) 0.05388(7) 0.33016(13) 0.0156(4) Uani 1 1 d .
C32' C 0.7146(3) 0.04769(8) 0.32673(14) 0.0209(5) Uani 1 1 d .
H32' H 0.7776 0.0673 0.3501 0.025 Uiso 1 1 calc R
C33' C 0.7635(3) 0.01333(8) 0.28963(15) 0.0244(5) Uani 1 1 d .
H33' H 0.8598 0.0090 0.2883 0.029 Uiso 1 1 calc R
C34' C 0.6716(3) -0.01480(8) 0.25431(16) 0.0278(6) Uani 1 1 d .
H34' H 0.7051 -0.0382 0.2281 0.033 Uiso 1 1 calc R
C35' C 0.5315(3) -0.00886(8) 0.25705(16) 0.0277(6) Uani 1 1 d .
H35' H 0.4690 -0.0282 0.2327 0.033 Uiso 1 1 calc R
C36' C 0.4813(2) 0.02551(7) 0.29561(14) 0.0186(5) Uani 1 1 d .
H36' H 0.3850 0.0294 0.2981 0.022 Uiso 1 1 calc R
C41' C 0.5759(2) 0.14398(7) 0.33191(13) 0.0178(5) Uani 1 1 d .
C42' C 0.6234(3) 0.14069(8) 0.25960(15) 0.0259(6) Uani 1 1 d .
H42' H 0.6295 0.1140 0.2364 0.031 Uiso 1 1 calc R
C43' C 0.6626(3) 0.17642(9) 0.22053(16) 0.0320(6) Uani 1 1 d .
H43' H 0.6930 0.1739 0.1706 0.038 Uiso 1 1 calc R
C44' C 0.6574(3) 0.21500(8) 0.25395(16) 0.0293(6) Uani 1 1 d .
H44' H 0.6866 0.2390 0.2278 0.035 Uiso 1 1 calc R
C45' C 0.6095(3) 0.21886(8) 0.32592(15) 0.0264(6) Uani 1 1 d .
H45' H 0.6058 0.2456 0.3491 0.032 Uiso 1 1 calc R
C46' C 0.5668(3) 0.18382(8) 0.36444(14) 0.0226(5) Uani 1 1 d .
H46' H 0.5312 0.1868 0.4131 0.027 Uiso 1 1 calc R
Cl1 Cl 0.98649(6) 0.251621(18) 1.11622(3) 0.02058(12) Uani 1 1 d .
O1 O 1.1254(2) 0.25995(7) 1.14536(12) 0.0355(5) Uani 1 1 d .
O2 O 0.9748(2) 0.25642(7) 1.03488(10) 0.0352(5) Uani 1 1 d .
O3 O 0.9522(2) 0.20878(6) 1.13522(11) 0.0332(5) Uani 1 1 d .
O4 O 0.8937(2) 0.27942(7) 1.15035(12) 0.0387(5) Uani 1 1 d .
Cl2 Cl 0.12642(6) -0.009863(17) 0.19774(3) 0.02030(12) Uani 1 1 d .
O5 O -0.0086(2) -0.01426(6) 0.16113(12) 0.0318(4) Uani 1 1 d .
O6 O 0.1180(2) -0.00281(7) 0.27812(11) 0.0398(5) Uani 1 1 d .
O7 O 0.2068(2) -0.04633(6) 0.18612(13) 0.0414(5) Uani 1 1 d .
O8 O 0.1928(2) 0.02628(6) 0.16734(13) 0.0376(5) Uani 1 1 d .
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'
P P 0.1023 0.0942 '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_publ_flag
N1 Rh1 C5 154.74(9) y
N1 Rh1 C6 165.82(9) y
C5 Rh1 C6 37.70(9) y
N1 Rh1 C1 88.85(9) y
C5 Rh1 C1 96.62(9) y
C6 Rh1 C1 80.61(9) y
N1 Rh1 C2 89.16(9) y
C5 Rh1 C2 81.15(9) y
C6 Rh1 C2 87.91(9) y
C1 Rh1 C2 36.22(9) y
N1 Rh1 P1 90.01(6) y
C5 Rh1 P1 89.45(7) y
C6 Rh1 P1 98.32(7) y
C1 Rh1 P1 168.06(7) y
C2 Rh1 P1 155.66(7) y
C21 P1 C31 104.58(10) y
C21 P1 C41 102.74(11) y
C31 P1 C41 100.55(11) y
C21 P1 Rh1 116.63(7) y
C31 P1 Rh1 109.99(8) y
C41 P1 Rh1 120.20(8) y
C9 N1 Rh1 131.82(18) y
C2 C1 C8 126.1(2) y
C2 C1 Rh1 72.11(14) y
C8 C1 Rh1 108.47(16) y
C1 C2 C3 124.7(2) y
C1 C2 Rh1 71.68(14) y
C3 C2 Rh1 111.27(16) y
C2 C3 C4 112.0(2) y
C5 C4 C3 113.5(2) y
C6 C5 C4 126.5(2) y
C6 C5 Rh1 71.74(14) y
C4 C5 Rh1 108.23(16) y
C5 C6 C7 124.8(2) y
C5 C6 Rh1 70.56(13) y
C7 C6 Rh1 113.29(17) y
C6 C7 C8 112.8(2) y
C1 C8 C7 113.2(2) y
N1 C9 C11 120.0(2) y
N1 C9 C10 122.3(2) y
C11 C9 C10 117.6(2) y
C26 C21 C22 118.6(2) ?
C26 C21 P1 123.10(18) ?
C22 C21 P1 118.29(17) ?
C23 C22 C21 120.7(2) ?
C24 C23 C22 119.8(2) ?
C25 C24 C23 120.2(2) ?
C24 C25 C26 120.1(2) ?
C21 C26 C25 120.5(2) ?
C36 C31 C32 119.4(2) ?
C36 C31 P1 119.67(18) ?
C32 C31 P1 120.94(18) ?
C33 C32 C31 120.3(2) ?
C34 C33 C32 120.0(3) ?
C33 C34 C35 120.3(2) ?
C34 C35 C36 120.0(3) ?
C31 C36 C35 120.0(2) ?
C42 C41 C46 118.2(2) ?
C42 C41 P1 118.9(2) ?
C46 C41 P1 122.8(2) ?
C41 C42 C43 120.6(3) ?
C44 C43 C42 120.3(3) ?
C45 C44 C43 119.7(3) ?
C44 C45 C46 120.6(3) ?
C45 C46 C41 120.6(3) ?
N1' Rh1' C5' 152.79(10) y
N1' Rh1' C6' 168.22(10) y
C5' Rh1' C6' 37.82(11) y
N1' Rh1' C1' 90.33(9) y
C5' Rh1' C1' 97.01(11) y
C6' Rh1' C1' 81.19(10) y
N1' Rh1' C2' 89.26(9) y
C5' Rh1' C2' 81.86(10) y
C6' Rh1' C2' 88.57(10) y
C1' Rh1' C2' 35.74(10) y
N1' Rh1' P1' 89.42(6) y
C5' Rh1' P1' 92.76(8) y
C6' Rh1' P1' 95.57(7) y
C1' Rh1' P1' 158.94(8) y
C2' Rh1' P1' 165.28(8) y
C31' P1' C41' 104.67(11) y
C31' P1' C21' 100.56(10) y
C41' P1' C21' 106.95(11) y
C31' P1' Rh1' 114.56(8) y
C41' P1' Rh1' 109.73(8) y
C21' P1' Rh1' 119.08(8) y
C9' N1' Rh1' 128.44(19) y
C2' C1' C8' 126.3(3) y
C2' C1' Rh1' 73.33(15) y
C8' C1' Rh1' 107.58(17) y
C1' C2' C3' 125.6(3) y
C1' C2' Rh1' 70.93(15) y
C3' C2' Rh1' 109.85(17) y
C2' C3' C4' 112.2(2) y
C5' C4' C3' 113.9(3) y
C6' C5' C4' 127.4(3) y
C6' C5' Rh1' 72.31(15) y
C4' C5' Rh1' 107.83(18) y
C5' C6' C7' 125.2(3) y
C5' C6' Rh1' 69.87(15) y
C7' C6' Rh1' 113.09(19) y
C6' C7' C8' 113.0(2) y
N1' C9' C10' 121.3(3) y
N1' C9' C11' 122.5(3) y
C10' C9' C11' 116.2(2) y
C1' C8' C7' 113.6(2) y
C22' C21' C26' 118.0(2) ?
C22' C21' P1' 124.89(19) ?
C26' C21' P1' 117.06(18) ?
C23' C22' C21' 120.9(2) ?
C24' C23' C22' 120.5(3) ?
C23' C24' C25' 119.5(2) ?
C24' C25' C26' 120.3(2) ?
C25' C26' C21' 120.8(2) ?
C36' C31' C32' 119.7(2) ?
C36' C31' P1' 120.71(18) ?
C32' C31' P1' 119.57(18) ?
C33' C32' C31' 120.4(2) ?
C32' C33' C34' 119.8(2) ?
C35' C34' C33' 120.2(2) ?
C34' C35' C36' 120.3(2) ?
C31' C36' C35' 119.6(2) ?
C42' C41' C46' 118.5(2) ?
C42' C41' P1' 121.73(18) ?
C46' C41' P1' 119.53(18) ?
C41' C42' C43' 120.5(2) ?
C44' C43' C42' 120.4(3) ?
C43' C44' C45' 119.8(2) ?
C44' C45' C46' 120.3(2) ?
C45' C46' C41' 120.4(2) ?
O4 Cl1 O2 110.06(13) ?
O4 Cl1 O1 109.95(13) ?
O2 Cl1 O1 110.08(13) ?
O4 Cl1 O3 109.16(13) ?
O2 Cl1 O3 109.02(12) ?
O1 Cl1 O3 108.54(13) ?
O7 Cl2 O5 110.54(12) ?
O7 Cl2 O6 109.74(13) ?
O5 Cl2 O6 110.16(13) ?
O7 Cl2 O8 109.76(14) ?
O5 Cl2 O8 109.44(12) ?
O6 Cl2 O8 107.14(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N1 2.070(2) y
Rh1 C5 2.153(2) y
Rh1 C6 2.168(2) y
Rh1 C1 2.210(2) y
Rh1 C2 2.215(2) y
Rh1 P1 2.3371(6) y
P1 C21 1.821(2) y
P1 C31 1.827(2) y
P1 C41 1.841(2) y
N1 C9 1.279(3) y
C1 C2 1.375(3) y
C1 C8 1.511(4) y
C2 C3 1.518(3) y
C3 C4 1.532(3) y
C4 C5 1.511(3) y
C5 C6 1.396(3) y
C6 C7 1.518(3) y
C7 C8 1.533(4) y
C9 C11 1.487(4) y
C9 C10 1.503(3) y
C21 C26 1.393(3) ?
C21 C22 1.402(3) ?
C22 C23 1.389(3) ?
C23 C24 1.387(4) ?
C24 C25 1.382(4) ?
C25 C26 1.393(3) ?
C31 C36 1.390(3) ?
C31 C32 1.397(3) ?
C32 C33 1.386(4) ?
C33 C34 1.379(4) ?
C34 C35 1.385(4) ?
C35 C36 1.393(3) ?
C41 C42 1.393(4) ?
C41 C46 1.395(4) ?
C42 C43 1.395(4) ?
C43 C44 1.375(5) ?
C44 C45 1.375(5) ?
C45 C46 1.391(4) ?
Rh1' N1' 2.093(2) y
Rh1' C5' 2.124(3) y
Rh1' C6' 2.155(3) y
Rh1' C1' 2.215(3) y
Rh1' C2' 2.245(2) y
Rh1' P1' 2.3003(6) y
P1' C31' 1.822(2) y
P1' C41' 1.823(2) y
P1' C21' 1.834(2) y
N1' C9' 1.276(3) y
C1' C2' 1.369(4) y
C1' C8' 1.516(4) y
C2' C3' 1.515(4) y
C3' C4' 1.539(4) y
C4' C5' 1.517(4) y
C5' C6' 1.387(4) y
C6' C7' 1.523(4) y
C7' C8' 1.528(4) y
C9' C10' 1.497(4) y
C9' C11' 1.499(4) y
C21' C22' 1.395(3) ?
C21' C26' 1.404(3) ?
C22' C23' 1.391(4) ?
C23' C24' 1.381(4) ?
C24' C25' 1.388(4) ?
C25' C26' 1.389(4) ?
C31' C36' 1.384(3) ?
C31' C32' 1.400(3) ?
C32' C33' 1.381(3) ?
C33' C34' 1.386(4) ?
C34' C35' 1.382(4) ?
C35' C36' 1.399(3) ?
C41' C42' 1.388(3) ?
C41' C46' 1.404(3) ?
C42' C43' 1.402(4) ?
C43' C44' 1.371(4) ?
C44' C45' 1.385(4) ?
C45' C46' 1.389(3) ?
Cl1 O4 1.430(2) ?
Cl1 O2 1.4361(19) ?
Cl1 O1 1.438(2) ?
Cl1 O3 1.4566(19) ?
Cl2 O7 1.4286(19) ?
Cl2 O5 1.4308(19) ?
Cl2 O6 1.440(2) ?
Cl2 O8 1.446(2) ?
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
N1 H01 O3 0.79(2) 2.32(2) 3.110(3) 172(3) .
N1' H01' O8 0.80(2) 2.31(2) 3.092(3) 169(3) .
C25 H25 O1 0.95 2.40 3.261(3) 150.9 4_465
C22 H22 O7 0.95 2.47 3.421(3) 175.3 3_656
C8 H8A O5 0.99 2.52 3.503(3) 170.8 3_656
C35 H35 O4 0.95 2.54 3.309(4) 137.8 .
C10 H10B O8 0.98 2.54 3.482(4) 161.1 1_656
C44 H44 O8 0.95 2.55 3.182(4) 124.3 1_556
C1' H1' O6 0.962(16) 2.54(2) 3.348(4) 141(2) .
C33' H33' O6 0.95 2.56 3.510(3) 177.4 1_655
