#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113351.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_7113351
loop_
_publ_author_name
'Fujihara, Tetsuaki'
'Obora, Yasushi'
'Tokunaga, Makoto'
'Sato, Hiromichi'
'Tsuji, Yasushi'
_publ_section_title
;
 Dendrimer N-heterocyclic carbene complexes with rhodium(I) at the core.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4526
_journal_page_last               4528
_journal_paper_doi               10.1039/b506927k
_journal_year                    2005
_chemical_formula_moiety         'C54 H54 Cl3 N2 O4 Rh '
_chemical_formula_sum            'C54 H54 Cl3 N2 O4 Rh'
_chemical_formula_weight         1004.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.94(2)
_cell_angle_beta                 101.480(10)
_cell_angle_gamma                91.966(11)
_cell_formula_units_Z            2
_cell_length_a                   10.936(8)
_cell_length_b                   12.458(9)
_cell_length_c                   17.56(1)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2311(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9242
_diffrn_measured_fraction_theta_max 0.9242
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17258
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            pale-Yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.54
_refine_diff_density_min         -3.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12898
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                12898
_reflns_number_total             16694
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b506927k.txt
_cod_data_source_block           2b
_cod_original_cell_volume        2310.8(30)
_cod_original_formula_sum        'C54 H54 Cl3 N2 O4 Rh '
_cod_database_code               7113351
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh(1) Rh 0.18807(3) 0.29271(3) 0.01266(2) 0.01787(9) Uani 1.00 1 d .
Cl(1) Cl 0.35818(9) 0.20914(8) -0.03570(5) 0.0158(2) Uani 1.00 1 d .
Cl(2) Cl 0.66413(12) 0.11170(11) 0.04919(9) 0.0488(4) Uani 1.00 1 d .
Cl(3) Cl 0.5800(2) 0.2054(2) 0.19062(10) 0.0730(6) Uani 1.00 1 d .
O(1) O 0.2708(3) 0.5747(2) -0.3680(2) 0.0282(9) Uani 1.00 1 d .
O(2) O 0.4335(3) 0.2498(2) -0.2860(2) 0.0231(8) Uani 1.00 1 d .
O(3) O 0.1268(3) 0.7268(2) 0.2331(2) 0.0263(9) Uani 1.00 1 d .
O(4) O 0.2474(3) 0.4093(2) 0.3542(2) 0.0310(9) Uani 1.00 1 d .
N(1) N 0.2362(3) 0.4927(3) -0.0662(2) 0.0185(9) Uani 1.00 1 d .
N(2) N 0.3530(3) 0.5014(3) 0.0486(2) 0.0185(9) Uani 1.00 1 d .
C(1) C 0.2598(4) 0.4387(3) -0.0040(2) 0.0168(11) Uani 1.00 1 d .
C(2) C 0.3151(4) 0.5865(3) -0.0536(2) 0.0212(12) Uani 1.00 1 d .
C(3) C 0.3892(4) 0.5921(3) 0.0183(2) 0.0227(12) Uani 1.00 1 d .
C(4) C 0.1486(4) 0.4552(3) -0.1413(2) 0.0203(11) Uani 1.00 1 d .
C(5) C 0.2161(4) 0.4368(3) -0.2091(2) 0.0200(11) Uani 1.00 1 d .
C(6) C 0.2101(4) 0.5105(3) -0.2605(2) 0.0238(12) Uani 1.00 1 d .
C(7) C 0.2814(4) 0.4962(3) -0.3194(2) 0.0216(11) Uani 1.00 1 d .
C(8) C 0.3539(4) 0.4099(3) -0.3262(2) 0.0191(11) Uani 1.00 1 d .
C(9) C 0.3586(4) 0.3349(3) -0.2739(2) 0.0208(11) Uani 1.00 1 d .
C(10) C 0.2900(4) 0.3485(3) -0.2149(2) 0.0181(11) Uani 1.00 1 d .
C(11) C 0.3596(4) 0.5766(3) -0.4167(2) 0.0201(11) Uani 1.00 1 d .
C(12) C 0.3429(4) 0.6732(3) -0.4602(2) 0.0186(11) Uani 1.00 1 d .
C(13) C 0.2760(4) 0.7602(3) -0.4363(3) 0.0236(12) Uani 1.00 1 d .
C(14) C 0.2673(4) 0.8489(4) -0.4767(3) 0.0274(13) Uani 1.00 1 d .
C(15) C 0.3258(4) 0.8510(4) -0.5392(3) 0.0269(13) Uani 1.00 1 d .
C(16) C 0.3922(4) 0.7632(4) -0.5641(3) 0.0270(13) Uani 1.00 1 d .
C(17) C 0.3987(4) 0.6753(4) -0.5243(2) 0.0224(11) Uani 1.00 1 d .
C(18) C 0.4382(4) 0.1718(3) -0.2330(2) 0.0221(12) Uani 1.00 1 d .
C(19) C 0.5244(4) 0.0882(3) -0.2558(2) 0.0197(11) Uani 1.00 1 d .
C(20) C 0.4838(4) 0.0072(4) -0.3217(3) 0.0272(12) Uani 1.00 1 d .
C(21) C 0.5655(5) -0.0684(4) -0.3439(3) 0.0306(13) Uani 1.00 1 d .
C(22) C 0.6848(4) -0.0682(4) -0.2999(3) 0.0254(12) Uani 1.00 1 d .
C(23) C 0.7241(4) 0.0108(4) -0.2336(3) 0.0287(13) Uani 1.00 1 d .
C(24) C 0.6437(4) 0.0875(3) -0.2119(3) 0.0232(12) Uani 1.00 1 d .
C(25) C 0.4090(4) 0.4777(3) 0.1265(2) 0.0198(11) Uani 1.00 1 d .
C(26) C 0.3298(4) 0.5140(3) 0.1870(2) 0.0187(11) Uani 1.00 1 d .
C(27) C 0.2637(4) 0.6062(3) 0.1852(2) 0.0217(11) Uani 1.00 1 d .
C(28) C 0.1893(4) 0.6340(3) 0.2402(2) 0.0210(11) Uani 1.00 1 d .
C(29) C 0.1814(4) 0.5699(3) 0.2977(2) 0.0248(12) Uani 1.00 1 d .
C(30) C 0.2498(4) 0.4779(4) 0.2994(3) 0.0236(12) Uani 1.00 1 d .
C(31) C 0.3246(4) 0.4510(3) 0.2449(2) 0.0209(11) Uani 1.00 1 d .
C(32) C 0.0603(4) 0.7640(4) 0.2938(2) 0.0257(12) Uani 1.00 1 d .
C(33) C 0.0052(4) 0.8706(3) 0.2809(2) 0.0193(11) Uani 1.00 1 d .
C(34) C -0.0751(4) 0.8803(3) 0.2114(2) 0.0196(11) Uani 1.00 1 d .
C(35) C -0.1316(4) 0.9773(4) 0.2022(3) 0.0267(13) Uani 1.00 1 d .
C(36) C -0.1058(4) 1.0656(4) 0.2636(3) 0.0279(13) Uani 1.00 1 d .
C(37) C -0.0248(4) 1.0572(4) 0.3332(3) 0.0273(13) Uani 1.00 1 d .
C(38) C 0.0305(4) 0.9594(3) 0.3425(3) 0.0237(12) Uani 1.00 1 d .
C(39) C 0.1543(4) 0.4227(4) 0.4013(3) 0.0254(12) Uani 1.00 1 d .
C(40) C 0.1615(4) 0.3354(3) 0.4511(2) 0.0217(11) Uani 1.00 1 d .
C(41) C 0.2629(4) 0.2714(4) 0.4626(3) 0.0262(12) Uani 1.00 1 d .
C(42) C 0.2668(5) 0.1914(4) 0.5099(3) 0.0306(13) Uani 1.00 1 d .
C(43) C 0.1685(5) 0.1769(4) 0.5475(3) 0.0291(13) Uani 1.00 1 d .
C(44) C 0.0672(4) 0.2403(4) 0.5360(3) 0.0303(13) Uani 1.00 1 d .
C(45) C 0.0638(4) 0.3193(4) 0.4885(2) 0.0264(12) Uani 1.00 1 d .
C(46) C 0.1643(4) 0.1591(3) 0.0776(3) 0.0203(11) Uani 1.00 1 d .
C(47) C 0.0901(4) 0.1313(3) 0.0034(3) 0.0223(12) Uani 1.00 1 d .
C(48) C -0.0505(4) 0.1373(3) -0.0132(3) 0.0230(12) Uani 1.00 1 d .
C(49) C -0.0890(4) 0.2483(3) -0.0385(2) 0.0212(11) Uani 1.00 1 d .
C(50) C 0.0037(4) 0.3427(3) -0.0002(2) 0.0194(11) Uani 1.00 1 d .
C(51) C 0.0616(4) 0.3639(3) 0.0805(2) 0.0181(11) Uani 1.00 1 d .
C(52) C 0.0324(4) 0.2962(3) 0.1412(2) 0.0232(12) Uani 1.00 1 d .
C(53) C 0.1204(4) 0.2032(4) 0.1518(2) 0.0254(12) Uani 1.00 1 d .
C(54) C 0.5508(5) 0.0967(5) 0.1073(3) 0.049(2) Uani 1.00 1 d .
H(1) H 0.3175 0.6363 -0.0891 0.026 Uiso 1.00 1 c R
H(2) H 0.4529 0.6471 0.0438 0.028 Uiso 1.00 1 c R
H(3) H 0.1061 0.3887 -0.1384 0.023 Uiso 1.00 1 c R
H(4) H 0.0897 0.5084 -0.1505 0.024 Uiso 1.00 1 c R
H(5) H 0.1594 0.5707 -0.2560 0.029 Uiso 1.00 1 c R
H(6) H 0.4011 0.4002 -0.3664 0.023 Uiso 1.00 1 c R
H(7) H 0.2934 0.2977 -0.1795 0.022 Uiso 1.00 1 c R
H(8) H 0.4416 0.5833 -0.3849 0.025 Uiso 1.00 1 c R
H(9) H 0.3490 0.5108 -0.4535 0.025 Uiso 1.00 1 c R
H(10) H 0.2370 0.7592 -0.3926 0.028 Uiso 1.00 1 c R
H(11) H 0.2202 0.9081 -0.4612 0.032 Uiso 1.00 1 c R
H(12) H 0.3223 0.9130 -0.5647 0.031 Uiso 1.00 1 c R
H(13) H 0.4310 0.7632 -0.6080 0.033 Uiso 1.00 1 c R
H(14) H 0.4428 0.6146 -0.5408 0.027 Uiso 1.00 1 c R
H(15) H 0.4680 0.2063 -0.1800 0.028 Uiso 1.00 1 c R
H(16) H 0.3569 0.1383 -0.2383 0.027 Uiso 1.00 1 c R
H(17) H 0.4007 0.0042 -0.3515 0.032 Uiso 1.00 1 c R
H(18) H 0.5382 -0.1214 -0.3900 0.035 Uiso 1.00 1 c R
H(19) H 0.7399 -0.1209 -0.3151 0.033 Uiso 1.00 1 c R
H(20) H 0.8062 0.0122 -0.2027 0.033 Uiso 1.00 1 c R
H(21) H 0.6709 0.1403 -0.1658 0.028 Uiso 1.00 1 c R
H(22) H 0.4167 0.4015 0.1230 0.023 Uiso 1.00 1 c R
H(23) H 0.4896 0.5147 0.1432 0.023 Uiso 1.00 1 c R
H(24) H 0.2687 0.6510 0.1466 0.026 Uiso 1.00 1 c R
H(25) H 0.1304 0.5885 0.3351 0.030 Uiso 1.00 1 c R
H(26) H 0.3716 0.3884 0.2474 0.025 Uiso 1.00 1 c R
H(27) H -0.0050 0.7111 0.2926 0.029 Uiso 1.00 1 c R
H(28) H 0.1159 0.7741 0.3437 0.030 Uiso 1.00 1 c R
H(29) H -0.0919 0.8199 0.1696 0.023 Uiso 1.00 1 c R
H(30) H -0.1878 0.9825 0.1543 0.032 Uiso 1.00 1 c R
H(31) H -0.1430 1.1322 0.2570 0.035 Uiso 1.00 1 c R
H(32) H -0.0065 1.1179 0.3747 0.033 Uiso 1.00 1 c R
H(33) H 0.0848 0.9524 0.3907 0.028 Uiso 1.00 1 c R
H(34) H 0.1693 0.4919 0.4342 0.031 Uiso 1.00 1 c R
H(35) H 0.0738 0.4182 0.3679 0.031 Uiso 1.00 1 c R
H(36) H 0.3312 0.2838 0.4384 0.031 Uiso 1.00 1 c R
H(37) H 0.3353 0.1465 0.5163 0.036 Uiso 1.00 1 c R
H(38) H 0.1706 0.1239 0.5811 0.035 Uiso 1.00 1 c R
H(39) H -0.0011 0.2286 0.5604 0.036 Uiso 1.00 1 c R
H(40) H -0.0055 0.3634 0.4818 0.032 Uiso 1.00 1 c R
H(41) H 0.2356 0.1177 0.0863 0.026 Uiso 1.00 1 c R
H(42) H 0.1182 0.0745 -0.0302 0.028 Uiso 1.00 1 c R
H(43) H -0.0886 0.0795 -0.0539 0.026 Uiso 1.00 1 c R
H(44) H -0.0789 0.1306 0.0337 0.027 Uiso 1.00 1 c R
H(45) H -0.0980 0.2409 -0.0940 0.026 Uiso 1.00 1 c R
H(46) H -0.1670 0.2640 -0.0247 0.026 Uiso 1.00 1 c R
H(47) H -0.0089 0.4063 -0.0236 0.024 Uiso 1.00 1 c R
H(48) H 0.0819 0.4388 0.1013 0.022 Uiso 1.00 1 c R
H(49) H 0.0390 0.3428 0.1903 0.027 Uiso 1.00 1 c R
H(50) H -0.0507 0.2644 0.1237 0.027 Uiso 1.00 1 c R
H(51) H 0.0782 0.1455 0.1679 0.030 Uiso 1.00 1 c R
H(52) H 0.1911 0.2313 0.1918 0.031 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, 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
C(1) Rh(1) Cl(1) 88.1(1)
C(46) Rh(1) Cl(1) 91.3(1)
C(47) Rh(1) Cl(1) 90.9(1)
C(50) Rh(1) Cl(1) 153.5(1)
C(51) Rh(1) Cl(1) 167.2(1)
Rh(1) C(1) N(1) 131.5(3)
Rh(1) C(1) N(2) 124.0(3)
C(46) Rh(1) C(1) 156.1(1)
C(47) Rh(1) C(1) 167.5(1)
C(50) Rh(1) C(1) 93.5(2)
C(51) Rh(1) C(1) 94.3(2)
Rh(1) C(46) C(47) 72.6(3)
C(47) Rh(1) C(46) 36.4(1)
C(50) Rh(1) C(46) 97.5(2)
C(51) Rh(1) C(46) 81.4(2)
Rh(1) C(46) C(53) 109.2(3)
Rh(1) C(47) C(46) 71.1(2)
Rh(1) C(47) C(48) 111.7(3)
C(50) Rh(1) C(47) 81.9(2)
C(51) Rh(1) C(47) 89.4(2)
Rh(1) C(50) C(49) 110.5(3)
Rh(1) C(50) C(51) 71.3(2)
C(51) Rh(1) C(50) 38.9(1)
Rh(1) C(51) C(50) 69.8(2)
Rh(1) C(51) C(52) 113.7(3)
Cl(2) C(54) Cl(3) 108.7(3)
O(1) C(7) C(6) 115.2(4)
O(1) C(7) C(8) 124.3(4)
C(11) O(1) C(7) 116.8(3)
O(1) C(11) C(12) 110.2(3)
O(2) C(9) C(8) 115.7(4)
O(2) C(9) C(10) 124.0(4)
C(18) O(2) C(9) 116.2(3)
O(2) C(18) C(19) 107.4(4)
O(3) C(28) C(27) 115.4(4)
O(3) C(28) C(29) 123.9(4)
C(32) O(3) C(28) 116.7(3)
O(3) C(32) C(33) 110.2(4)
O(4) C(30) C(29) 122.8(4)
O(4) C(30) C(31) 116.9(4)
C(39) O(4) C(30) 118.1(3)
O(4) C(39) C(40) 109.3(4)
N(1) C(1) N(2) 104.4(3)
C(4) N(1) C(1) 126.2(3)
C(2) N(1) C(1) 111.3(3)
C(4) N(1) C(2) 122.3(3)
N(1) C(2) C(3) 106.9(4)
N(1) C(4) C(5) 111.4(3)
C(25) N(2) C(1) 124.9(3)
C(3) N(2) C(1) 111.0(3)
C(25) N(2) C(3) 124.1(3)
N(2) C(3) C(2) 106.5(3)
N(2) C(25) C(26) 111.9(3)
C(4) C(5) C(6) 120.1(4)
C(4) C(5) C(10) 118.5(4)
C(5) C(6) C(7) 119.0(4)
C(10) C(5) C(6) 121.3(4)
C(5) C(10) C(9) 118.9(4)
C(6) C(7) C(8) 120.5(4)
C(7) C(8) C(9) 120.0(4)
C(8) C(9) C(10) 120.3(4)
C(11) C(12) C(13) 121.7(4)
C(11) C(12) C(17) 119.0(4)
C(17) C(12) C(13) 119.3(4)
C(12) C(13) C(14) 119.3(4)
C(12) C(17) C(16) 121.9(4)
C(13) C(14) C(15) 120.7(4)
C(14) C(15) C(16) 120.3(4)
C(15) C(16) C(17) 118.5(4)
C(18) C(19) C(20) 120.0(4)
C(18) C(19) C(24) 121.1(3)
C(24) C(19) C(20) 118.8(4)
C(19) C(20) C(21) 119.8(4)
C(19) C(24) C(23) 121.1(4)
C(20) C(21) C(22) 120.9(4)
C(21) C(22) C(23) 119.2(4)
C(22) C(23) C(24) 120.1(4)
C(25) C(26) C(27) 122.0(4)
C(25) C(26) C(31) 118.2(4)
C(26) C(27) C(28) 119.9(4)
C(31) C(26) C(27) 119.8(4)
C(26) C(31) C(30) 120.5(4)
C(27) C(28) C(29) 120.7(4)
C(28) C(29) C(30) 118.8(4)
C(29) C(30) C(31) 120.3(4)
C(32) C(33) C(34) 121.2(3)
C(32) C(33) C(38) 119.1(4)
C(38) C(33) C(34) 119.6(4)
C(33) C(34) C(35) 120.6(4)
C(33) C(38) C(37) 120.0(4)
C(34) C(35) C(36) 119.6(4)
C(35) C(36) C(37) 120.4(4)
C(36) C(37) C(38) 119.8(4)
C(39) C(40) C(41) 122.8(4)
C(39) C(40) C(45) 118.4(4)
C(45) C(40) C(41) 118.8(4)
C(40) C(41) C(42) 121.2(5)
C(40) C(45) C(44) 120.4(4)
C(41) C(42) C(43) 119.3(4)
C(42) C(43) C(44) 119.7(5)
C(43) C(44) C(45) 120.6(5)
C(46) C(47) C(48) 123.2(4)
C(53) C(46) C(47) 126.0(4)
C(46) C(53) C(52) 113.0(4)
C(47) C(48) C(49) 111.4(3)
C(48) C(49) C(50) 113.9(3)
C(49) C(50) C(51) 124.8(4)
C(50) C(51) C(52) 123.9(3)
C(51) C(52) C(53) 112.6(4)
Rh(1) C(46) H(41) 113.5623
Rh(1) C(47) H(42) 114.2624
Rh(1) C(50) H(47) 114.0541
Rh(1) C(51) H(48) 113.8231
O(1) C(11) H(8) 109.3686
O(1) C(11) H(9) 109.3722
O(2) C(18) H(15) 110.5938
O(2) C(18) H(16) 109.5385
O(3) C(32) H(27) 109.0341
O(3) C(32) H(28) 109.5871
O(4) C(39) H(34) 109.2537
O(4) C(39) H(35) 109.4659
N(1) C(2) H(1) 126.6164
N(1) C(4) H(3) 108.9318
N(1) C(4) H(4) 109.1720
N(2) C(3) H(2) 126.5005
N(2) C(25) H(22) 108.9417
N(2) C(25) H(23) 108.6174
H(1) C(2) C(3) 126.5192
C(2) C(3) H(2) 127.0439
H(3) C(4) C(5) 108.8343
H(4) C(4) C(5) 109.0304
H(4) C(4) H(3) 109.4648
C(5) C(6) H(5) 120.6671
C(5) C(10) H(7) 120.9233
H(5) C(6) C(7) 120.3333
C(7) C(8) H(6) 120.1285
H(6) C(8) C(9) 119.9170
C(9) C(10) H(7) 120.1990
H(8) C(11) C(12) 108.6739
H(9) C(11) C(12) 109.7562
H(9) C(11) H(8) 109.4592
C(12) C(13) H(10) 119.8742
C(12) C(17) H(14) 118.4912
H(10) C(13) C(14) 120.7779
C(13) C(14) H(11) 119.7286
H(11) C(14) C(15) 119.5978
C(14) C(15) H(12) 119.9198
C(15) C(16) H(13) 120.7583
H(12) C(15) C(16) 119.8148
C(16) C(17) H(14) 119.6353
H(13) C(16) C(17) 120.7397
H(15) C(18) C(19) 110.0973
H(16) C(18) C(19) 109.7772
H(16) C(18) H(15) 109.4559
C(19) C(20) H(17) 120.2852
C(19) C(24) H(21) 119.4709
H(17) C(20) C(21) 119.9388
C(20) C(21) H(18) 119.2715
H(18) C(21) C(22) 119.7944
C(21) C(22) H(19) 120.4946
C(22) C(23) H(20) 120.3222
H(19) C(22) C(23) 120.2870
C(23) C(24) H(21) 119.4590
H(20) C(23) C(24) 119.5790
H(22) C(25) C(26) 108.7475
H(23) C(25) C(26) 109.1587
H(23) C(25) H(22) 109.4614
C(26) C(27) H(24) 120.3641
C(26) C(31) H(26) 120.2709
H(24) C(27) C(28) 119.7351
C(28) C(29) H(25) 120.8753
H(25) C(29) C(30) 120.3733
C(30) C(31) H(26) 119.2304
H(27) C(32) C(33) 109.4677
H(28) C(32) C(33) 109.0598
H(28) C(32) H(27) 109.4645
C(33) C(34) H(29) 119.3752
C(33) C(38) H(33) 119.5886
H(29) C(34) C(35) 119.9984
C(34) C(35) H(30) 119.7735
H(30) C(35) C(36) 120.6426
C(35) C(36) H(31) 119.6955
C(36) C(37) H(32) 120.1842
H(31) C(36) C(37) 119.9398
C(37) C(38) H(33) 120.3946
H(32) C(37) C(38) 119.9702
H(34) C(39) C(40) 109.3948
H(35) C(39) C(40) 109.9777
H(35) C(39) H(34) 109.4579
C(40) C(41) H(36) 119.0316
C(40) C(45) H(40) 119.6000
H(36) C(41) C(42) 119.7718
C(41) C(42) H(37) 120.6769
H(37) C(42) C(43) 120.0322
C(42) C(43) H(38) 120.4227
C(43) C(44) H(39) 119.5783
H(38) C(43) C(44) 119.8527
C(44) C(45) H(40) 120.0074
H(39) C(44) C(45) 119.8012
H(41) C(46) C(47) 113.8500
C(46) C(47) H(42) 115.2658
H(41) C(46) C(53) 113.7548
C(46) C(53) H(52) 108.9065
C(46) C(53) H(51) 108.7561
H(42) C(47) C(48) 113.7996
C(47) C(48) H(43) 109.9260
C(47) C(48) H(44) 108.0565
C(48) C(49) H(45) 108.0987
H(43) C(48) C(49) 109.2071
H(44) C(48) C(49) 108.7752
C(48) C(49) H(46) 108.4904
H(44) C(48) H(43) 109.4547
H(45) C(49) C(50) 108.7660
C(49) C(50) H(47) 114.2300
H(46) C(49) C(50) 108.0983
H(46) C(49) H(45) 109.4582
H(47) C(50) C(51) 113.9635
C(50) C(51) H(48) 114.3093
H(48) C(51) C(52) 113.6636
C(51) C(52) H(50) 108.5966
C(51) C(52) H(49) 108.8761
H(50) C(52) C(53) 107.8002
C(52) C(53) H(52) 107.5308
H(49) C(52) C(53) 109.5018
C(52) C(53) H(51) 109.1537
H(50) C(52) H(49) 109.4575
H(52) C(53) H(51) 109.4672
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh(1) Cl(1) 2.398(1)
Rh(1) C(1) 2.042(4)
Rh(1) C(46) 2.195(4)
Rh(1) C(47) 2.214(4)
Rh(1) C(50) 2.110(4)
Rh(1) C(51) 2.129(4)
Cl(2) C(54) 1.777(6)
Cl(3) C(54) 1.802(5)
O(1) C(7) 1.388(5)
O(1) C(11) 1.418(6)
O(2) C(9) 1.379(5)
O(2) C(18) 1.442(5)
O(3) C(28) 1.372(5)
O(3) C(32) 1.435(5)
O(4) C(30) 1.385(6)
O(4) C(39) 1.432(6)
N(1) C(1) 1.356(5)
N(1) C(2) 1.391(5)
N(1) C(4) 1.465(5)
N(2) C(1) 1.360(5)
N(2) C(3) 1.399(6)
N(2) C(25) 1.462(5)
C(2) C(3) 1.347(5)
C(4) C(5) 1.515(6)
C(5) C(6) 1.379(6)
C(5) C(10) 1.390(6)
C(6) C(7) 1.408(7)
C(7) C(8) 1.362(6)
C(8) C(9) 1.403(6)
C(9) O(2) 1.379(5)
C(9) C(10) 1.388(6)
C(11) C(12) 1.522(6)
C(12) C(13) 1.386(6)
C(12) C(17) 1.385(6)
C(13) C(14) 1.400(7)
C(14) C(15) 1.378(7)
C(15) C(16) 1.396(6)
C(16) C(17) 1.384(7)
C(18) O(2) 1.442(5)
C(18) C(19) 1.490(6)
C(19) C(20) 1.399(5)
C(19) C(24) 1.378(6)
C(20) C(21) 1.385(7)
C(21) C(22) 1.377(6)
C(22) C(23) 1.387(6)
C(23) C(24) 1.382(6)
C(25) C(26) 1.525(6)
C(26) C(27) 1.379(6)
C(26) C(31) 1.385(6)
C(27) C(28) 1.395(6)
C(28) C(29) 1.394(6)
C(29) C(30) 1.392(6)
C(30) O(4) 1.385(6)
C(30) C(29) 1.392(6)
C(30) C(31) 1.389(6)
C(31) C(30) 1.389(6)
C(32) C(33) 1.507(6)
C(33) C(34) 1.379(6)
C(33) C(38) 1.398(5)
C(34) C(35) 1.393(6)
C(35) C(36) 1.393(6)
C(36) C(37) 1.380(6)
C(37) C(38) 1.397(6)
C(39) C(40) 1.492(6)
C(40) C(41) 1.389(6)
C(40) C(45) 1.386(7)
C(41) C(42) 1.389(7)
C(42) C(43) 1.389(7)
C(43) C(44) 1.383(7)
C(44) C(45) 1.382(7)
C(46) C(47) 1.376(5)
C(46) C(53) 1.507(6)
C(47) C(48) 1.514(6)
C(48) C(49) 1.563(6)
C(49) C(50) 1.504(5)
C(50) Rh(1) 2.110(4)
C(50) C(49) 1.504(5)
C(50) C(51) 1.411(5)
C(51) C(50) 1.411(5)
C(51) C(52) 1.531(6)
C(52) C(53) 1.542(6)
C(2) H(1) 0.9500
C(3) H(2) 0.9500
C(4) H(3) 0.9500
C(4) H(4) 0.9500
C(6) H(5) 0.9499
C(8) H(6) 0.9500
C(10) H(7) 0.9500
C(11) H(8) 0.9499
C(11) H(9) 0.9500
C(13) H(10) 0.9500
C(14) H(11) 0.9500
C(15) H(12) 0.9500
C(16) H(13) 0.9500
C(17) H(14) 0.9500
C(18) H(15) 0.9499
C(18) H(16) 0.9500
C(20) H(17) 0.9500
C(21) H(18) 0.9499
C(22) H(19) 0.9500
C(23) H(20) 0.9500
C(24) H(21) 0.9501
C(25) H(22) 0.9500
C(25) H(23) 0.9500
C(27) H(24) 0.9500
C(29) H(25) 0.9500
C(31) H(26) 0.9500
C(32) H(27) 0.9500
C(32) H(28) 0.9500
C(34) H(29) 0.9500
C(35) H(30) 0.9500
C(36) H(31) 0.9500
C(37) H(32) 0.9500
C(38) H(33) 0.9500
C(39) H(34) 0.9500
C(39) H(35) 0.9500
C(41) H(36) 0.9499
C(42) H(37) 0.9501
C(43) H(38) 0.9500
C(44) H(39) 0.9500
C(45) H(40) 0.9500
C(46) H(41) 0.9500
C(47) H(42) 0.9500
C(48) H(43) 0.9500
C(48) H(44) 0.9500
C(49) H(45) 0.9500
C(49) H(46) 0.9500
C(50) H(47) 0.9501
C(51) H(48) 0.9500
C(52) H(49) 0.9500
C(52) H(50) 0.9500
C(53) H(51) 0.9500
C(53) H(52) 0.9500
H(47) C(50) 0.9501
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
Cl(1) Rh(1) C(1) N(1) 92.5(4)
Cl(1) Rh(1) C(1) N(2) -83.5(3)
C(46) Rh(1) C(1) N(1) -178.5(2)
C(46) Rh(1) C(1) N(2) 5.6(6)
C(47) Rh(1) C(1) N(1) 6.7(9)
C(47) Rh(1) C(1) N(2) -169.2(3)
C(50) Rh(1) C(1) N(1) -61.1(4)
C(50) Rh(1) C(1) N(2) 123.0(3)
C(51) Rh(1) C(1) N(1) -100.1(4)
C(51) Rh(1) C(1) N(2) 84.0(3)
Cl(1) Rh(1) C(46) C(47) -89.7(3)
Cl(1) Rh(1) C(46) C(53) 147.4(3)
C(1) Rh(1) C(46) C(47) -178.1(2)
C(1) Rh(1) C(46) C(53) 59.0(4)
C(47) Rh(1) C(46) C(53) -122.9(4)
C(50) Rh(1) C(46) C(47) 65.3(3)
C(50) Rh(1) C(46) C(53) -57.6(3)
C(51) Rh(1) C(46) C(47) 100.8(3)
C(51) Rh(1) C(46) C(53) -22.1(2)
Cl(1) Rh(1) C(47) C(46) 91.0(3)
Cl(1) Rh(1) C(47) C(48) -149.9(3)
C(1) Rh(1) C(47) C(46) 176.5(4)
C(1) Rh(1) C(47) C(48) -64.4(7)
C(46) Rh(1) C(47) C(48) 119.1(4)
C(50) Rh(1) C(47) C(46) -114.5(3)
C(50) Rh(1) C(47) C(48) 4.6(3)
C(51) Rh(1) C(47) C(46) -76.2(3)
C(51) Rh(1) C(47) C(48) 42.9(3)
Cl(1) Rh(1) C(50) C(49) 53.6(5)
Cl(1) Rh(1) C(50) C(51) 174.7(2)
C(1) Rh(1) C(50) C(49) 146.4(3)
C(1) Rh(1) C(50) C(51) -92.4(2)
C(46) Rh(1) C(50) C(49) -54.9(3)
C(46) Rh(1) C(50) C(51) 66.3(2)
C(47) Rh(1) C(50) C(49) -21.9(3)
C(47) Rh(1) C(50) C(51) 99.2(2)
C(51) Rh(1) C(50) C(49) -121.1(4)
Cl(1) Rh(1) C(51) C(50) -169.3(4)
Cl(1) Rh(1) C(51) C(52) -50.1(6)
C(1) Rh(1) C(51) C(50) 90.3(2)
C(1) Rh(1) C(51) C(52) -150.5(2)
C(46) Rh(1) C(51) C(50) -113.4(2)
C(46) Rh(1) C(51) C(52) 5.8(2)
C(47) Rh(1) C(51) C(50) -77.7(2)
C(47) Rh(1) C(51) C(52) 41.4(2)
C(50) Rh(1) C(51) C(52) 119.2(3)
C(11) O(1) C(7) C(6) 167.2(3)
C(11) O(1) C(7) C(8) -13.0(5)
C(7) O(1) C(11) C(12) -174.7(3)
C(18) O(2) C(9) C(8) -179.5(3)
C(18) O(2) C(9) C(10) 0.2(4)
C(9) O(2) C(18) C(19) -179.5(3)
C(32) O(3) C(28) C(27) -173.5(3)
C(32) O(3) C(28) C(29) 6.5(5)
C(28) O(3) C(32) C(33) 175.7(3)
C(39) O(4) C(30) C(29) 11.5(5)
C(39) O(4) C(30) C(31) -168.5(3)
C(30) O(4) C(39) C(40) 175.3(3)
C(2) N(1) C(1) Rh(1) -175.2(3)
C(2) N(1) C(1) N(2) 1.3(4)
C(4) N(1) C(1) Rh(1) -0.9(6)
C(4) N(1) C(1) N(2) 175.6(3)
C(1) N(1) C(2) C(3) -0.5(5)
C(4) N(1) C(2) C(3) -175.1(4)
C(1) N(1) C(4) C(5) -116.1(4)
C(2) N(1) C(4) C(5) 57.7(5)
C(3) N(2) C(1) Rh(1) 175.2(3)
C(3) N(2) C(1) N(1) -1.7(4)
C(25) N(2) C(1) Rh(1) -4.5(6)
C(25) N(2) C(1) N(1) 178.6(3)
C(1) N(2) C(3) C(2) 1.4(5)
C(25) N(2) C(3) C(2) -178.9(4)
C(1) N(2) C(25) C(26) -81.5(5)
C(3) N(2) C(25) C(26) 98.7(4)
N(1) C(2) C(3) N(2) -0.5(5)
N(1) C(4) C(5) C(6) -104.8(4)
N(1) C(4) C(5) C(10) 70.9(5)
C(4) C(5) C(6) C(7) 175.1(3)
C(10) C(5) C(6) C(7) -0.6(6)
C(4) C(5) C(10) C(9) -175.9(3)
C(6) C(5) C(10) C(9) -0.2(5)
C(5) C(6) C(7) O(1) -179.3(3)
C(5) C(6) C(7) C(8) 0.9(6)
O(1) C(7) C(8) C(9) 179.8(4)
C(6) C(7) C(8) C(9) -0.4(6)
C(7) C(8) C(9) O(2) 179.4(3)
C(7) C(8) C(9) C(10) -0.3(5)
O(2) C(9) C(10) C(5) -179.1(4)
C(8) C(9) C(10) C(5) 0.6(5)
O(1) C(11) C(12) C(13) 17.1(5)
O(1) C(11) C(12) C(17) -164.5(3)
C(11) C(12) C(13) C(14) 177.7(3)
C(17) C(12) C(13) C(14) -0.7(5)
C(11) C(12) C(17) C(16) -176.9(3)
C(13) C(12) C(17) C(16) 1.6(6)
C(12) C(13) C(14) C(15) -0.8(6)
C(13) C(14) C(15) C(16) 1.5(6)
C(14) C(15) C(16) C(17) -0.7(6)
C(15) C(16) C(17) C(12) -0.9(6)
O(2) C(18) C(19) C(20) -77.3(5)
O(2) C(18) C(19) C(24) 104.2(5)
C(18) C(19) C(20) C(21) 178.1(4)
C(24) C(19) C(20) C(21) -3.3(7)
C(18) C(19) C(24) C(23) -179.2(4)
C(20) C(19) C(24) C(23) 2.3(7)
C(19) C(20) C(21) C(22) 3.1(8)
C(20) C(21) C(22) C(23) -1.7(8)
C(21) C(22) C(23) C(24) 0.6(7)
C(22) C(23) C(24) C(19) -1.0(7)
N(2) C(25) C(26) C(27) -34.9(5)
N(2) C(25) C(26) C(31) 144.7(4)
C(25) C(26) C(27) C(28) 177.8(3)
C(31) C(26) C(27) C(28) -1.8(5)
C(25) C(26) C(31) C(30) -177.3(3)
C(27) C(26) C(31) C(30) 2.3(5)
C(26) C(27) C(28) O(3) -179.6(3)
C(26) C(27) C(28) C(29) 0.4(6)
O(3) C(28) C(29) C(30) -179.6(4)
C(27) C(28) C(29) C(30) 0.4(6)
C(28) C(29) C(30) O(4) -179.8(3)
C(28) C(29) C(30) C(31) 0.2(5)
O(4) C(30) C(31) C(26) 178.5(3)
C(29) C(30) C(31) C(26) -1.5(6)
O(3) C(32) C(33) C(34) 56.9(5)
O(3) C(32) C(33) C(38) -126.9(4)
C(32) C(33) C(34) C(35) 175.9(4)
C(38) C(33) C(34) C(35) -0.3(7)
C(32) C(33) C(38) C(37) -176.7(4)
C(34) C(33) C(38) C(37) -0.4(7)
C(33) C(34) C(35) C(36) 0.5(7)
C(34) C(35) C(36) C(37) 0.0(7)
C(35) C(36) C(37) C(38) -0.7(8)
C(36) C(37) C(38) C(33) 0.9(7)
O(4) C(39) C(40) C(41) 14.6(5)
O(4) C(39) C(40) C(45) -166.6(3)
C(39) C(40) C(41) C(42) 179.5(4)
C(45) C(40) C(41) C(42) 0.7(6)
C(39) C(40) C(45) C(44) -179.2(3)
C(41) C(40) C(45) C(44) -0.4(6)
C(40) C(41) C(42) C(43) -1.2(6)
C(41) C(42) C(43) C(44) 1.4(6)
C(42) C(43) C(44) C(45) -1.1(6)
C(43) C(44) C(45) C(40) 0.6(6)
Rh(1) C(46) C(47) C(48) -104.0(4)
C(53) C(46) C(47) Rh(1) 101.4(4)
C(53) C(46) C(47) C(48) -2.6(7)
Rh(1) C(46) C(53) C(52) 34.8(4)
C(47) C(46) C(53) C(52) -47.2(6)
Rh(1) C(47) C(48) C(49) 13.1(4)
C(46) C(47) C(48) C(49) 94.1(5)
C(47) C(48) C(49) C(50) -32.6(5)
C(48) C(49) C(50) Rh(1) 36.3(4)
C(48) C(49) C(50) C(51) -44.7(6)
Rh(1) C(50) C(51) C(52) -105.7(4)
C(49) C(50) C(51) Rh(1) 102.4(4)
C(49) C(50) C(51) C(52) -3.2(7)
Rh(1) C(51) C(52) C(53) 11.5(4)
C(50) C(51) C(52) C(53) 92.4(5)
C(51) C(52) C(53) C(46) -31.1(4)
