#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:52:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180199 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109582.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_7109582
loop_
_publ_author_name
'Sergio Gonell'
'Roberto G. Alabau'
'Macarena Poyatos'
'Eduardo Peris'
_publ_section_title
;
 Unveiling the stereoelectronic properties of a triphenylene-based tris
 N-heterocyclic carbene
;
_journal_name_full               Chem.Commun.
_journal_page_first              7126
_journal_paper_doi               10.1039/c3cc44109a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '2(C69 H96 Cl3 N6 Rh3), 2(C4 H6 N2)'
_chemical_formula_sum            'C146 H204 Cl6 N16 Rh6'
_chemical_formula_weight         3013.41
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-31
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.965(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9664(10)
_cell_length_b                   20.9747(7)
_cell_length_c                   21.9872(9)
_cell_measurement_temperature    195.95(10)
_cell_volume                     7443.0(6)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      199.95(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34869
_diffrn_reflns_theta_full        73.22
_diffrn_reflns_theta_max         73.22
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 . NET)
(complied Oct 27 2011, 15:02:11)
Empirical absortion correction usign spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.887
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+23.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                6020
_reflns_number_total             7563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44109a.txt
_cod_data_source_block           str1368
_cod_database_code               7109582
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1B-C1A
 1.46 with sigma of 0.02
 N6-C1A
 1.16 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C33 \\sim C34: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C33) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: H38A(0.5) H38B(0.5) C37(0.25) C36(0.25) H36A(0.25) H36B(0.25)
 H36C(0.25) N5(0.25) C1A(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) H1BC(0.25)
 N6(0.25)
 Fixed U12: Rh2(0) Cl2(0) C31(0) N4(0) C38(0) C39(0) C37(0) C36(0) N5(0)
 Fixed U23: Rh2(0) Cl2(0) C31(0) N4(0) C38(0) C39(0) C37(0) C36(0) N5(0)
 Fixed Uiso: H35(0.094) H34A(0.141) H34B(0.141) H33A(0.256) H33B(0.256)
 H32(0.156) H30A(0.314) H30B(0.314) H30C(0.314) H29A(0.372) H29B(0.372)
 H29C(0.372) H28A(0.454) H28B(0.454) H28C(0.454) H25(0.09) H18(0.06) H21(0.062)
 H13A(0.114) H13B(0.114) H13C(0.114) H12A(0.128) H12B(0.128) H12C(0.128)
 H11A(0.121) H11B(0.121) H11C(0.121) H17A(0.118) H17B(0.118) H17C(0.118)
 H16A(0.114) H16B(0.114) H16C(0.114) H15A(0.125) H15B(0.125) H15C(0.125)
 H4(0.077) H9A(0.097) H9B(0.097) H8A(0.103) H8B(0.103) H2(0.088) H3(0.087)
 H7A(0.102) H7B(0.102) H6A(0.099) H6B(0.099) H5(0.08) H38A(0.218) H38B(0.218)
 H38C(0.218) H36A(0.192) H36B(0.192) H36C(0.192)
 Fixed X: H35(-0.270699) H34A(-0.1593) H34B(-0.1141) H33A(-0.0741) H33B(-
 0.0314) H32(-0.089) H30A(-0.238199) H30B(-0.3222) H30C(-0.3024) H29A(-0.1622)
 H29B(-0.1503) H29C(-0.1137) H28A(-0.3663) H28B(-0.3096) H28C(-0.3145) H25(-
 0.1902) H18(-0.1326) H21(-0.1293) H13A(-0.2214) H13B(-0.1844) H13C(-0.1859)
 H12A(-0.035501) H12B(-0.024001) H12C(0.0276) H11A(-0.0269) H11B(-0.085401)
 H11C(-0.1223) H17A(-0.1977) H17B(-0.1994) H17C(-0.2299) H16A(0.018001) H16B(-
 0.0408) H16C(-0.0422) H15A(-0.134899) H15B(-0.0967) H15C(-0.039) H4(0.0842)
 H9A(0.198701) H9B(0.120801) H8A(0.1391) H8B(0.1775) H2(0.021801) H3(0.002399)
 H7A(0.1469) H7B(0.078) H6A(0.199) H6B(0.159101) H5(0.0853) H38A(-0.368699)
 H38B(-0.389999) H38C(-0.4477) H36A(-0.0759) H36B(-0.1131) H36C(-0.1131)
 Fixed Y: Rh2(0) H35(0.051901) Cl2(0) H34A(0.117201) H34B(0.0592) H33A(0.1144)
 H33B(0.0549) H32(0.0524) C31(0) N4(0) H30A(0.121001) H30B(0.0967)
 H30C(0.169801) H29A(0.198101) H29B(0.166801) H29C(0.1336) H28A(0.129801)
 H28B(0.1197) H28C(0.1868) H25(0.111101) H18(0.0488) H21(0.155601) H13A(0.2815)
 H13B(0.317301) H13C(0.242499) H12A(0.223201) H12B(0.2961) H12C(0.2635)
 H11A(0.3495) H11B(0.3768) H11C(0.3555) H17A(0.0985) H17B(0.1351)
 H17C(0.169001) H16A(0.133101) H16B(0.1027) H16C(0.0777) H15A(0.2526)
 H15B(0.21) H15C(0.241) H4(0.2608) H9A(0.3387) H9B(0.366) H8A(0.4428)
 H8B(0.3969) H2(0.439599) H3(0.389) H7A(0.355801) H7B(0.3063) H6A(0.2957)
 H6B(0.2411) H5(0.2126) C38(0) H38A(-0.0304) H38B(0.0417) H38C(0) C39(0)
 C37(0.5) C36(0.5) H36A(0.5) H36B(0.537399) H36C(0.4626) N5(0.5)
 Fixed Z: H35(0.2278) H34A(0.2538) H34B(0.2948) H33A(0.2032) H33B(0.2421)
 H32(0.121001) H30A(0.103701) H30B(0.056399) H30C(0.062) H29A(0.041) H29B(-
 0.020301) H29C(0.046399) H28A(-0.0464) H28B(-0.09) H28C(-0.06) H25(-0.106099)
 H18(-0.348499) H21(-0.162) H13A(-0.238) H13B(-0.172799) H13C(-0.1745) H12A(-
 0.129) H12B(-0.1128) H12C(-0.1523) H11A(-0.2335) H11B(-0.196899) H11C(-0.2684)
 H17A(-0.4283) H17B(-0.4909) H17C(-0.4386) H16A(-0.3934) H16B(-0.4562) H16C(-
 0.389299) H15A(-0.4515) H15B(-0.4938) H15C(-0.4309) H4(-0.2355) H9A(-0.222301)
 H9B(-0.2071) H8A(-0.2698) H8B(-0.309299) H2(-0.345699) H3(-0.4353) H7A(-
 0.4222) H7B(-0.4553) H6A(-0.338399) H6B(-0.386799) H5(-0.3223) H38A(-0.542)
 H38B(-0.5371) H38C(-0.523602) H36A(-0.313601) H36B(-0.2671) H36C(-0.2671)
5.a Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh -0.22756(5) 0.0000 0.12770(3) 0.0643(2) Uani 1 2 d S . .
Cl1 Cl -0.14689(14) 0.36479(11) -0.39234(11) 0.0872(6) Uani 1 1 d . . .
C35 C -0.2196(6) 0.0325(4) 0.2242(3) 0.078(2) Uani 1 1 d . . .
H35 H -0.2707 0.0519 0.2278 0.094 Uiso 1 1 d . . .
Rh1 Rh -0.01726(3) 0.31181(2) -0.34066(2) 0.05620(19) Uani 1 1 d . . .
Cl2 Cl -0.3741(3) 0.0000 0.1050(3) 0.209(4) Uani 1 2 d S . .
C34 C -0.1429(9) 0.0735(6) 0.2513(5) 0.122(4) Uani 1 1 d U . .
H34A H -0.1593 0.1172 0.2538 0.141 Uiso 1 1 d . . .
H34B H -0.1141 0.0592 0.2948 0.141 Uiso 1 1 d . . .
C33 C -0.0845(11) 0.0722(10) 0.2136(9) 0.167(6) Uani 1 1 d U . .
H33A H -0.0741 0.1144 0.2032 0.256 Uiso 1 1 d . . .
H33B H -0.0314 0.0549 0.2421 0.256 Uiso 1 1 d . . .
C32 C -0.1065(8) 0.0326(7) 0.1556(7) 0.133(5) Uani 1 1 d . . .
H32 H -0.0890 0.0524 0.1210 0.156 Uiso 1 1 d . . .
C31 C -0.2320(9) 0.0000 0.0324(5) 0.081(3) Uani 1 2 d S . .
N4 N -0.3003(12) 0.0000 -0.4047(9) 0.134(5) Uani 1 2 d S . .
C27 C -0.2375(13) 0.1224(6) 0.0096(5) 0.167(8) Uani 1 1 d . . .
C30 C -0.2754(16) 0.1296(7) 0.0640(7) 0.221(12) Uani 1 1 d . . .
H30A H -0.2382 0.1210 0.1037 0.314 Uiso 1 1 d . . .
H30B H -0.3222 0.0967 0.0564 0.314 Uiso 1 1 d . . .
H30C H -0.3024 0.1698 0.0620 0.314 Uiso 1 1 d . . .
N2 N -0.0967(3) 0.1796(2) -0.3452(2) 0.0526(11) Uani 1 1 d . . .
C29 C -0.157(2) 0.1576(6) 0.0204(8) 0.254(16) Uani 1 1 d . . .
H29A H -0.1622 0.1981 0.0410 0.372 Uiso 1 1 d . . .
H29B H -0.1503 0.1668 -0.0203 0.372 Uiso 1 1 d . . .
H29C H -0.1137 0.1336 0.0464 0.372 Uiso 1 1 d . . .
N1 N -0.0921(3) 0.2298(2) -0.2559(2) 0.0539(11) Uani 1 1 d . . .
C28 C -0.3151(17) 0.1414(11) -0.0538(7) 0.258(15) Uani 1 1 d . . .
H28A H -0.3663 0.1298 -0.0464 0.454 Uiso 1 1 d . . .
H28B H -0.3096 0.1197 -0.0900 0.454 Uiso 1 1 d . . .
H28C H -0.3145 0.1868 -0.0600 0.454 Uiso 1 1 d . . .
C26 C -0.2057(5) 0.0330(3) -0.0572(3) 0.0720(19) Uani 1 1 d . . .
C25 C -0.1873(6) 0.0670(3) -0.1053(3) 0.075(2) Uani 1 1 d . . .
H25 H -0.1902 0.1111 -0.1061 0.090 Uiso 1 1 d . . .
C24 C -0.1652(4) 0.0334(3) -0.1532(3) 0.0552(14) Uani 1 1 d . . .
C22 C -0.1447(4) 0.0686(3) -0.2042(2) 0.0502(12) Uani 1 1 d . . .
C23 C -0.1424(4) 0.0352(3) -0.2593(2) 0.0477(11) Uani 1 1 d . . .
C18 C -0.1309(4) 0.0698(3) -0.3109(2) 0.0499(12) Uani 1 1 d . . .
H18 H -0.1326 0.0488 -0.3485 0.060 Uiso 1 1 d . . .
C19 C -0.1172(4) 0.1346(3) -0.3052(2) 0.0493(12) Uani 1 1 d . . .
C20 C -0.1142(4) 0.1664(3) -0.2488(3) 0.0501(12) Uani 1 1 d . . .
C21 C -0.1294(4) 0.1338(3) -0.1989(3) 0.0522(13) Uani 1 1 d . . .
H21 H -0.1293 0.1556 -0.1620 0.062 Uiso 1 1 d . . .
N3 N -0.2235(6) 0.0524(3) -0.0018(3) 0.092(2) Uani 1 1 d . . .
C1 C -0.0779(4) 0.2372(3) -0.3134(3) 0.0555(13) Uani 1 1 d . . .
C13 C -0.1793(5) 0.2805(3) -0.1971(4) 0.076(2) Uani 1 1 d . . .
H13A H -0.2214 0.2815 -0.2380 0.114 Uiso 1 1 d . . .
H13B H -0.1844 0.3173 -0.1728 0.114 Uiso 1 1 d . . .
H13C H -0.1859 0.2425 -0.1745 0.114 Uiso 1 1 d . . .
C10 C -0.0940(5) 0.2802(3) -0.2071(3) 0.0651(16) Uani 1 1 d . . .
C12 C -0.0255(6) 0.2649(4) -0.1445(4) 0.086(2) Uani 1 1 d . . .
H12A H -0.0355 0.2232 -0.1290 0.128 Uiso 1 1 d . . .
H12B H -0.0240 0.2961 -0.1128 0.128 Uiso 1 1 d . . .
H12C H 0.0276 0.2635 -0.1523 0.128 Uiso 1 1 d . . .
C11 C -0.0807(6) 0.3465(3) -0.2282(4) 0.080(2) Uani 1 1 d . . .
H11A H -0.0269 0.3495 -0.2335 0.121 Uiso 1 1 d . . .
H11B H -0.0854 0.3768 -0.1969 0.121 Uiso 1 1 d . . .
H11C H -0.1223 0.3555 -0.2684 0.121 Uiso 1 1 d . . .
C14 C -0.1029(5) 0.1637(3) -0.4133(3) 0.0640(16) Uani 1 1 d . . .
C17 C -0.1911(6) 0.1392(4) -0.4461(3) 0.079(2) Uani 1 1 d . . .
H17A H -0.1977 0.0985 -0.4283 0.118 Uiso 1 1 d . . .
H17B H -0.1994 0.1351 -0.4909 0.118 Uiso 1 1 d . . .
H17C H -0.2299 0.1690 -0.4386 0.118 Uiso 1 1 d . . .
C16 C -0.0357(6) 0.1147(4) -0.4133(4) 0.077(2) Uani 1 1 d . . .
H16A H 0.0180 0.1331 -0.3934 0.114 Uiso 1 1 d . . .
H16B H -0.0408 0.1027 -0.4562 0.114 Uiso 1 1 d . . .
H16C H -0.0422 0.0777 -0.3893 0.114 Uiso 1 1 d . . .
C15 C -0.0920(6) 0.2217(4) -0.4512(3) 0.082(2) Uani 1 1 d . . .
H15A H -0.1349 0.2526 -0.4515 0.125 Uiso 1 1 d . . .
H15B H -0.0967 0.2100 -0.4938 0.125 Uiso 1 1 d . . .
H15C H -0.0390 0.2410 -0.4309 0.125 Uiso 1 1 d . . .
C4 C 0.0924(4) 0.2895(3) -0.2680(3) 0.0642(15) Uani 1 1 d . . .
H4 H 0.0842 0.2608 -0.2355 0.077 Uiso 1 1 d . . .
C9 C 0.1406(5) 0.3501(4) -0.2410(4) 0.081(2) Uani 1 1 d . . .
H9A H 0.1987 0.3387 -0.2223 0.097 Uiso 1 1 d . . .
H9B H 0.1208 0.3660 -0.2071 0.097 Uiso 1 1 d . . .
C8 C 0.1331(6) 0.4014(4) -0.2905(5) 0.086(2) Uani 1 1 d . . .
H8A H 0.1391 0.4428 -0.2698 0.103 Uiso 1 1 d . . .
H8B H 0.1775 0.3969 -0.3093 0.103 Uiso 1 1 d . . .
C2 C 0.0540(5) 0.4005(3) -0.3420(4) 0.0736(19) Uani 1 1 d . . .
H2 H 0.0218 0.4396 -0.3457 0.088 Uiso 1 1 d . . .
C3 C 0.0415(5) 0.3684(3) -0.3986(4) 0.0717(18) Uani 1 1 d . . .
H3 H 0.0024 0.3890 -0.4353 0.087 Uiso 1 1 d . . .
C7 C 0.1052(6) 0.3286(5) -0.4148(4) 0.085(2) Uani 1 1 d . . .
H7A H 0.1469 0.3558 -0.4222 0.102 Uiso 1 1 d . . .
H7B H 0.0780 0.3063 -0.4553 0.102 Uiso 1 1 d . . .
C6 C 0.1466(6) 0.2788(4) -0.3653(4) 0.084(2) Uani 1 1 d . . .
H6A H 0.1990 0.2957 -0.3384 0.099 Uiso 1 1 d . . .
H6B H 0.1591 0.2411 -0.3868 0.099 Uiso 1 1 d . . .
C5 C 0.0936(5) 0.2583(3) -0.3235(4) 0.0671(16) Uani 1 1 d . . .
H5 H 0.0853 0.2126 -0.3223 0.080 Uiso 1 1 d . . .
C38 C -0.3914(16) 0.0000 -0.5197(11) 0.148(8) Uani 1 2 d S . .
H38A H -0.3687 -0.0304 -0.5420 0.218 Uiso 0.50 1 d P A -1
H38B H -0.3900 0.0417 -0.5371 0.218 Uiso 0.50 1 d P B -1
H38C H -0.4477 0.0000 -0.5236 0.218 Uiso 1 2 d S C -1
C39 C -0.3447(12) 0.0000 -0.4554(10) 0.106(4) Uani 1 2 d S . .
C37 C 0.002(2) 0.5000 -0.2208(17) 0.089(9) Uani 0.50 2 d SP . .
C36 C -0.083(2) 0.5000 -0.2710(19) 0.110(12) Uani 0.50 2 d SP . .
H36A H -0.0759 0.5000 -0.3136 0.192 Uiso 0.50 2 d SP D -1
H36B H -0.1131 0.5374 -0.2671 0.192 Uiso 0.25 1 d P E -1
H36C H -0.1131 0.4626 -0.2671 0.192 Uiso 0.25 1 d P F -1
N5 N 0.0648(19) 0.5000 -0.1843(16) 0.111(8) Uani 0.50 2 d SP . .
C1A C -0.3611(15) 0.5000 -0.4275(14) 0.094(7) Uiso 0.50 2 d SPD . .
C1B C -0.2764(16) 0.5000 -0.3948(17) 0.120(10) Uiso 0.50 2 d SPD . .
H1BA H -0.2580 0.5437 -0.3823 0.180 Uiso 0.25 1 calc PR G -1
H1BB H -0.2461 0.4830 -0.4227 0.180 Uiso 0.25 1 calc PR G -1
H1BC H -0.2656 0.4733 -0.3565 0.180 Uiso 0.25 1 calc PR G -1
N6 N -0.4290(18) 0.5000 -0.4546(19) 0.163(13) Uiso 0.50 2 d SPD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C35 Rh2 C35 36.3(4) 6 .
C35 Rh2 Cl2 87.2(3) 6 .
C35 Rh2 Cl2 87.2(3) . .
C32 Rh2 C35 93.3(5) 6 .
C32 Rh2 C35 81.4(4) . .
C32 Rh2 C35 93.3(5) . 6
C32 Rh2 C35 81.4(4) 6 6
C32 Rh2 Cl2 159.9(4) 6 .
C32 Rh2 Cl2 159.9(4) . .
C32 Rh2 C32 38.6(8) . 6
C32 Rh2 C31 91.3(5) . .
C32 Rh2 C31 91.3(5) 6 .
C31 Rh2 C35 161.8(2) . 6
C31 Rh2 C35 161.8(2) . .
C31 Rh2 Cl2 94.5(4) . .
C35 C35 Rh2 71.9(2) 6 .
C35 C35 C34 124.5(6) 6 .
C34 C35 Rh2 110.2(6) . .
C1 Rh1 Cl1 91.29(19) . .
C1 Rh1 C4 90.8(3) . .
C1 Rh1 C2 164.0(3) . .
C1 Rh1 C3 159.6(3) . .
C1 Rh1 C5 92.4(3) . .
C4 Rh1 Cl1 158.0(2) . .
C4 Rh1 C2 80.7(3) . .
C4 Rh1 C3 96.2(3) . .
C4 Rh1 C5 38.5(3) . .
C2 Rh1 Cl1 91.7(2) . .
C3 Rh1 Cl1 89.4(2) . .
C3 Rh1 C2 36.2(3) . .
C5 Rh1 Cl1 163.1(2) . .
C5 Rh1 C2 89.4(3) . .
C5 Rh1 C3 81.5(3) . .
C33 C34 C35 114.3(10) . .
C32 C33 C34 117.6(13) . .
C33 C32 Rh2 114.0(10) . .
C32 C32 Rh2 70.7(4) 6 .
C32 C32 C33 124.4(10) 6 .
N3 C31 Rh2 125.5(4) . .
N3 C31 Rh2 125.5(4) 6 .
N3 C31 N3 107.3(7) 6 .
C30 C27 C28 102.7(14) . .
C29 C27 C30 114.1(16) . .
C29 C27 C28 117.7(15) . .
C29 C27 N3 108.7(13) . .
N3 C27 C30 110.4(11) . .
N3 C27 C28 102.7(14) . .
C19 N2 C14 121.2(5) . .
C1 N2 C19 109.6(5) . .
C1 N2 C14 129.1(5) . .
C20 N1 C10 121.2(5) . .
C1 N1 C20 109.9(4) . .
C1 N1 C10 128.7(5) . .
C26 C26 C25 121.0(4) 6 .
C26 C26 N3 106.8(4) 6 .
C25 C26 N3 132.2(7) . .
C26 C25 C24 119.0(6) . .
C25 C24 C22 119.9(5) . .
C24 C24 C25 120.0(4) 6 .
C24 C24 C22 120.1(3) 6 .
C23 C22 C24 118.8(5) . .
C21 C22 C24 120.8(5) . .
C21 C22 C23 120.4(5) . .
C22 C23 C23 119.7(3) . 6
C18 C23 C22 118.9(5) . .
C18 C23 C23 121.0(3) . 6
C19 C18 C23 119.7(5) . .
C18 C19 N2 132.4(5) . .
C18 C19 C20 120.7(5) . .
C20 C19 N2 106.6(5) . .
C19 C20 N1 107.0(5) . .
C21 C20 N1 132.7(5) . .
C21 C20 C19 120.3(5) . .
C20 C21 C22 119.7(5) . .
C31 N3 C27 129.7(6) . .
C31 N3 C26 109.5(6) . .
C26 N3 C27 120.6(6) . .
N2 C1 Rh1 125.1(4) . .
N1 C1 Rh1 127.0(4) . .
N1 C1 N2 106.8(5) . .
N1 C10 C13 109.5(6) . .
N1 C10 C12 108.3(6) . .
C13 C10 C12 111.1(6) . .
C11 C10 N1 112.9(5) . .
C11 C10 C13 106.2(6) . .
C11 C10 C12 108.9(7) . .
N2 C14 C17 107.5(5) . .
N2 C14 C16 108.9(6) . .
N2 C14 C15 112.7(5) . .
C16 C14 C17 113.0(6) . .
C15 C14 C17 106.1(6) . .
C15 C14 C16 108.7(6) . .
C9 C4 Rh1 110.6(5) . .
C5 C4 Rh1 71.6(4) . .
C5 C4 C9 125.5(7) . .
C8 C9 C4 113.5(7) . .
C2 C8 C9 113.7(7) . .
C8 C2 Rh1 111.9(5) . .
C3 C2 Rh1 70.7(4) . .
C3 C2 C8 123.8(8) . .
C2 C3 Rh1 73.1(4) . .
C2 C3 C7 124.7(8) . .
C7 C3 Rh1 109.1(5) . .
C3 C7 C6 115.0(6) . .
C7 C6 C5 113.3(7) . .
C4 C5 Rh1 69.9(4) . .
C4 C5 C6 124.4(7) . .
C6 C5 Rh1 113.4(5) . .
N4 C39 C38 174(2) . .
N5 C37 C36 179(3) . .
N6 C1A C1B 179(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh2 C35 2.192(6) .
Rh2 C35 2.192(6) 6
Rh2 Cl2 2.380(5) .
Rh2 C32 2.071(11) 6
Rh2 C32 2.071(11) .
Rh2 C31 2.073(9) .
Cl1 Rh1 2.413(2) .
C35 C35 1.364(16) 6
C35 C34 1.520(15) .
Rh1 C1 2.060(6) .
Rh1 C4 2.098(7) .
Rh1 C2 2.223(7) .
Rh1 C3 2.194(6) .
Rh1 C5 2.121(7) .
C34 C33 1.48(2) .
C33 C32 1.47(2) .
C32 C32 1.37(3) 6
C31 N3 1.364(8) .
C31 N3 1.364(8) 6
N4 C39 1.14(2) .
C27 C30 1.530(14) .
C27 C29 1.51(3) .
C27 C28 1.64(3) .
C27 N3 1.520(12) .
N2 C19 1.405(7) .
N2 C1 1.382(8) .
N2 C14 1.506(7) .
N1 C20 1.404(7) .
N1 C1 1.367(7) .
N1 C10 1.513(7) .
C26 C26 1.384(14) 6
C26 C25 1.388(9) .
C26 N3 1.403(7) .
C25 C24 1.411(8) .
C24 C24 1.402(12) 6
C24 C22 1.471(7) .
C22 C23 1.411(7) .
C22 C21 1.389(8) .
C23 C23 1.479(11) 6
C23 C18 1.410(7) .
C18 C19 1.376(8) .
C19 C20 1.396(7) .
C20 C21 1.383(8) .
C13 C10 1.530(11) .
C10 C12 1.537(12) .
C10 C11 1.505(10) .
C14 C17 1.536(11) .
C14 C16 1.535(11) .
C14 C15 1.517(9) .
C4 C9 1.529(11) .
C4 C5 1.391(10) .
C9 C8 1.507(13) .
C8 C2 1.464(13) .
C2 C3 1.372(11) .
C3 C7 1.494(12) .
C7 C6 1.515(13) .
C6 C5 1.532(11) .
C38 C39 1.39(3) .
C37 C36 1.52(5) .
C37 N5 1.12(4) .
C1A C1B 1.395(19) .
C1A N6 1.121(19) .
