#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004082.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_7004082
loop_
_publ_author_name
'Xiao, Xu-Qiong'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Approaches to trinuclear half-sandwich carbene complexes containing
 1,2-dicarba-closo-dodecaboranes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2615
_journal_page_last               2619
_journal_paper_doi               10.1039/b802458h
_journal_year                    2008
_chemical_formula_sum            'C54 H102 B30 N7 Rh3 Se6'
_chemical_formula_weight         1956.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.55(3)
_cell_angle_beta                 98.75(3)
_cell_angle_gamma                112.94(3)
_cell_formula_units_Z            2
_cell_length_a                   17.031(3)
_cell_length_b                   17.260(4)
_cell_length_c                   19.256(4)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.246
_cell_measurement_theta_min      2.422
_cell_volume                     4599(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23503
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        5.57
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         19777
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                9951
_reflns_number_total             19777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802458h.txt
_cod_data_source_block           f71022a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4598.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 1.21434(3) 0.25482(4) 0.36817(4) 0.06298(17) Uani 1 1 d . . .
Rh2 Rh 0.65577(3) 0.03863(3) 0.36484(3) 0.04199(13) Uani 1 1 d . . .
Rh3 Rh 0.79949(3) 0.31080(4) 0.04030(3) 0.06162(17) Uani 1 1 d . . .
Se1 Se 1.14157(4) 0.29006(5) 0.27065(4) 0.0641(2) Uani 1 1 d . . .
Se2 Se 1.36470(5) 0.36877(6) 0.37796(6) 0.0828(3) Uani 1 1 d . . .
Se3 Se 0.82309(4) 0.10847(4) 0.41649(4) 0.05108(17) Uani 1 1 d . . .
Se4 Se 0.65296(4) 0.03211(5) 0.49187(4) 0.05923(19) Uani 1 1 d . . .
Se5 Se 0.77214(5) 0.40712(5) 0.15415(4) 0.0666(2) Uani 1 1 d . A .
Se6 Se 0.63316(5) 0.21015(6) -0.02501(4) 0.0764(2) Uani 1 1 d . . .
N1 N 0.9239(3) 0.3325(3) 0.3445(3) 0.0432(11) Uani 1 1 d . A .
N2 N 1.1318(3) 0.3582(3) 0.4729(3) 0.0534(13) Uani 1 1 d . . .
N3 N 1.2679(4) 0.4043(4) 0.5369(4) 0.0709(17) Uani 1 1 d . . .
N4 N 0.7038(3) 0.2380(3) 0.3817(3) 0.0434(11) Uani 1 1 d . . .
N5 N 0.6007(3) 0.1918(3) 0.4306(3) 0.0472(12) Uani 1 1 d . . .
N6 N 0.8740(3) 0.2572(4) 0.1632(3) 0.0558(14) Uani 1 1 d . . .
N7 N 0.7845(4) 0.1344(4) 0.0550(3) 0.0729(17) Uani 1 1 d . . .
B1 B 1.2877(5) 0.5030(5) 0.3681(5) 0.061(2) Uani 1 1 d . . .
H1 H 1.2688 0.5071 0.4209 0.073 Uiso 1 1 calc R . .
B2 B 1.2190(6) 0.4971(6) 0.2858(5) 0.069(2) Uani 1 1 d . . .
H2 H 1.1546 0.4978 0.2853 0.083 Uiso 1 1 calc R . .
B3 B 1.2309(6) 0.4269(7) 0.1999(5) 0.073(2) Uani 1 1 d . . .
H3 H 1.1746 0.3820 0.1435 0.088 Uiso 1 1 calc R . .
B4 B 1.3081(5) 0.3898(6) 0.2262(5) 0.070(2) Uani 1 1 d . . .
H4 H 1.3025 0.3217 0.1885 0.084 Uiso 1 1 calc R . .
B5 B 1.4123(6) 0.4905(6) 0.2846(5) 0.073(2) Uani 1 1 d . . .
H5 H 1.4752 0.4868 0.2837 0.087 Uiso 1 1 calc R . .
B6 B 1.4021(6) 0.5606(6) 0.3731(5) 0.071(2) Uani 1 1 d . . .
H6 H 1.4579 0.6030 0.4298 0.085 Uiso 1 1 calc R . .
B7 B 1.3240(6) 0.5976(6) 0.3437(6) 0.082(3) Uani 1 1 d . . .
H7 H 1.3292 0.6656 0.3810 0.098 Uiso 1 1 calc R . .
B8 B 1.2887(7) 0.5529(7) 0.2421(6) 0.087(3) Uani 1 1 d . . .
H8 H 1.2706 0.5914 0.2132 0.105 Uiso 1 1 calc R . .
B9 B 1.3455(7) 0.4870(7) 0.2062(6) 0.089(3) Uani 1 1 d . . .
H9 H 1.3647 0.4834 0.1536 0.106 Uiso 1 1 calc R . .
B10 B 1.4038(7) 0.5899(7) 0.2953(7) 0.091(3) Uani 1 1 d . . .
H10 H 1.4619 0.6529 0.3015 0.110 Uiso 1 1 calc R . .
B11 B 0.8172(5) 0.2361(5) 0.5757(4) 0.0549(19) Uani 1 1 d . . .
H11 H 0.7792 0.2606 0.5454 0.066 Uiso 1 1 calc R . .
B12 B 0.9341(5) 0.2743(6) 0.5912(4) 0.072(3) Uani 1 1 d . . .
H12 H 0.9736 0.3245 0.5713 0.086 Uiso 1 1 calc R . .
B13 B 0.9542(6) 0.1812(7) 0.5870(5) 0.083(3) Uani 1 1 d . . .
H13 H 1.0062 0.1699 0.5641 0.099 Uiso 1 1 calc R . .
B14 B 0.8529(6) 0.0844(7) 0.5697(6) 0.077(3) Uani 1 1 d . . .
H14 H 0.8385 0.0112 0.5361 0.092 Uiso 1 1 calc R . .
B15 B 0.8157(6) 0.1195(6) 0.6491(5) 0.074(3) Uani 1 1 d . . .
H15 H 0.7757 0.0675 0.6673 0.089 Uiso 1 1 calc R . .
B16 B 0.7934(6) 0.2120(6) 0.6538(4) 0.068(2) Uani 1 1 d . . .
H16 H 0.7398 0.2213 0.6753 0.081 Uiso 1 1 calc R . .
B17 B 0.8961(6) 0.3097(7) 0.6726(5) 0.083(3) Uani 1 1 d . . .
H17 H 0.9102 0.3827 0.7064 0.100 Uiso 1 1 calc R . .
B18 B 0.9811(7) 0.2755(8) 0.6781(5) 0.093(3) Uani 1 1 d . . .
H18 H 1.0514 0.3276 0.7160 0.111 Uiso 1 1 calc R . .
B19 B 0.9305(7) 0.1586(8) 0.6653(6) 0.095(3) Uani 1 1 d . . .
H19 H 0.9684 0.1340 0.6956 0.114 Uiso 1 1 calc R . .
B20 B 0.8941(6) 0.2341(7) 0.7170(5) 0.085(3) Uani 1 1 d . . .
H20 H 0.9071 0.2579 0.7806 0.102 Uiso 1 1 calc R . .
B21 B 0.5673(6) 0.3382(6) 0.0784(5) 0.069(2) Uani 1 1 d . A .
H21 H 0.5838 0.3827 0.0481 0.083 Uiso 1 1 calc R . .
B22 B 0.5885(7) 0.3873(6) 0.1804(5) 0.076(3) Uani 1 1 d . A .
H22 H 0.6183 0.4637 0.2169 0.091 Uiso 1 1 calc R . .
B23 B 0.6154(8) 0.3164(7) 0.2159(6) 0.087(3) Uani 1 1 d . A .
H23 H 0.6626 0.3463 0.2756 0.105 Uiso 1 1 calc R . .
B24 B 0.6122(6) 0.2225(6) 0.1343(5) 0.071(2) Uani 1 1 d . A .
H24 H 0.6572 0.1921 0.1406 0.085 Uiso 1 1 calc R . .
B25 B 0.5014(6) 0.1543(7) 0.0685(7) 0.096(4) Uani 1 1 d . . .
H25 H 0.4743 0.0784 0.0318 0.115 Uiso 1 1 calc R . .
B26 B 0.4722(7) 0.2257(7) 0.0314(7) 0.096(3) Uani 1 1 d . . .
H26 H 0.4267 0.1970 -0.0287 0.115 Uiso 1 1 calc R . .
B27 B 0.4756(7) 0.3166(7) 0.1129(7) 0.099(3) Uani 1 1 d . . .
H27 H 0.4305 0.3468 0.1058 0.118 Uiso 1 1 calc R . .
B28 B 0.5063(8) 0.3034(8) 0.1982(7) 0.104(4) Uani 1 1 d . . .
H28 H 0.4818 0.3256 0.2475 0.125 Uiso 1 1 calc R . .
B29 B 0.5184(8) 0.2018(7) 0.1689(7) 0.101(4) Uani 1 1 d . . .
H29 H 0.5009 0.1565 0.1986 0.122 Uiso 1 1 calc R . .
B30 B 0.4330(8) 0.2020(7) 0.1069(8) 0.106(4) Uani 1 1 d . . .
H30 H 0.3610 0.1575 0.0958 0.127 Uiso 1 1 calc R . .
C1 C 1.2358(4) 0.4045(4) 0.2779(4) 0.0542(16) Uani 1 1 d . . .
C2 C 1.3410(4) 0.4417(4) 0.3289(4) 0.0587(17) Uani 1 1 d . . .
C3 C 0.8552(4) 0.1618(4) 0.5295(4) 0.0531(16) Uani 1 1 d . . .
C4 C 0.7736(4) 0.1239(4) 0.5655(3) 0.0506(15) Uani 1 1 d . . .
C5 C 0.6463(5) 0.3337(5) 0.1401(4) 0.0619(18) Uani 1 1 d . . .
C6 C 0.5808(5) 0.2403(5) 0.0553(4) 0.072(2) Uani 1 1 d . A .
C7 C 1.0199(4) 0.3802(4) 0.3943(3) 0.0479(15) Uani 1 1 d . . .
H7A H 1.0315 0.4327 0.4427 0.058 Uiso 1 1 calc R . .
H7B H 1.0587 0.4046 0.3668 0.058 Uiso 1 1 calc R . .
C8 C 1.0410(4) 0.3101(4) 0.4134(3) 0.0459(14) Uani 1 1 d . . .
H8A H 0.9958 0.2784 0.4330 0.055 Uiso 1 1 calc R . .
H8B H 1.0382 0.2628 0.3657 0.055 Uiso 1 1 calc R . .
C9 C 1.1463(5) 0.4166(5) 0.5492(4) 0.0630(18) Uani 1 1 d . . .
H9A H 1.1056 0.4329 0.5691 0.076 Uiso 1 1 calc R . .
C10 C 1.2320(6) 0.4447(5) 0.5886(4) 0.080(2) Uani 1 1 d . . .
H10A H 1.2621 0.4850 0.6420 0.096 Uiso 1 1 calc R . .
C11 C 1.2060(4) 0.3482(4) 0.4632(4) 0.0536(16) Uani 1 1 d . . .
C12 C 1.3627(5) 0.4232(7) 0.5626(5) 0.115(3) Uani 1 1 d . . .
H12A H 1.3739 0.3850 0.5195 0.173 Uiso 1 1 calc R . .
H12B H 1.3727 0.4084 0.6056 0.173 Uiso 1 1 calc R . .
H12C H 1.4030 0.4886 0.5792 0.173 Uiso 1 1 calc R . .
C13 C 0.8630(4) 0.3248(4) 0.3907(3) 0.0447(14) Uani 1 1 d . . .
H13A H 0.8594 0.3828 0.4119 0.054 Uiso 1 1 calc R . .
H13B H 0.8867 0.3155 0.4344 0.054 Uiso 1 1 calc R . .
C14 C 0.7696(4) 0.2430(4) 0.3398(3) 0.0422(13) Uani 1 1 d . . .
H14A H 0.7489 0.2495 0.2933 0.051 Uiso 1 1 calc R . .
H14B H 0.7729 0.1847 0.3225 0.051 Uiso 1 1 calc R . .
C15 C 0.6811(4) 0.3087(4) 0.4088(4) 0.0524(16) Uani 1 1 d . . .
H15A H 0.7063 0.3662 0.4071 0.063 Uiso 1 1 calc R . .
C16 C 0.6167(4) 0.2785(4) 0.4376(4) 0.0555(16) Uani 1 1 d . . .
H16A H 0.5868 0.3109 0.4592 0.067 Uiso 1 1 calc R . .
C17 C 0.6558(3) 0.1652(4) 0.3966(3) 0.0379(13) Uani 1 1 d . . .
C18 C 0.5335(4) 0.1394(5) 0.4579(4) 0.0677(19) Uani 1 1 d . . .
H18A H 0.5183 0.0742 0.4333 0.102 Uiso 1 1 calc R . .
H18B H 0.4801 0.1453 0.4445 0.102 Uiso 1 1 calc R . .
H18C H 0.5576 0.1643 0.5140 0.102 Uiso 1 1 calc R . .
C19 C 0.9103(4) 0.3797(4) 0.2973(3) 0.0467(14) Uani 1 1 d . . .
H19A H 0.9462 0.4473 0.3298 0.056 Uiso 1 1 calc R A .
H19B H 0.8472 0.3647 0.2827 0.056 Uiso 1 1 calc R . .
C20 C 0.9349(4) 0.3539(4) 0.2234(3) 0.0504(15) Uani 1 1 d . A .
H20A H 0.9345 0.3967 0.2016 0.061 Uiso 1 1 calc R . .
H20B H 0.9960 0.3626 0.2371 0.061 Uiso 1 1 calc R . .
C21 C 0.8724(6) 0.1811(6) 0.1720(5) 0.075(2) Uani 1 1 d . A .
H21A H 0.9046 0.1825 0.2165 0.091 Uiso 1 1 calc R . .
C22 C 0.8162(6) 0.1048(6) 0.1048(5) 0.083(2) Uani 1 1 d . A .
H22A H 0.8012 0.0429 0.0937 0.099 Uiso 1 1 calc R . .
C23 C 0.8187(4) 0.2284(5) 0.0896(4) 0.0597(18) Uani 1 1 d . A .
C24 C 0.7240(6) 0.0681(6) -0.0280(5) 0.116(4) Uani 1 1 d . A .
H24A H 0.6725 0.0777 -0.0383 0.175 Uiso 1 1 calc R . .
H24B H 0.7042 0.0044 -0.0361 0.175 Uiso 1 1 calc R . .
H24C H 0.7565 0.0795 -0.0630 0.175 Uiso 1 1 calc R . .
C25 C 1.2487(6) 0.1617(5) 0.4048(6) 0.085(2) Uani 1 1 d . . .
C26 C 1.1535(9) 0.1379(7) 0.3961(8) 0.109(4) Uani 1 1 d . . .
C27 C 1.1090(7) 0.1059(7) 0.3161(12) 0.139(6) Uani 1 1 d . . .
C28 C 1.1694(10) 0.1133(9) 0.2770(8) 0.140(4) Uani 1 1 d . . .
C29 C 1.2489(7) 0.1368(6) 0.3262(7) 0.093(3) Uani 1 1 d . . .
C30 C 1.3216(9) 0.1867(8) 0.4753(7) 0.160(5) Uani 1 1 d . . .
H30A H 1.3240 0.1308 0.4717 0.241 Uiso 1 1 calc R . .
H30B H 1.3089 0.2141 0.5220 0.241 Uiso 1 1 calc R . .
H30C H 1.3787 0.2311 0.4774 0.241 Uiso 1 1 calc R . .
C31 C 1.1152(12) 0.1405(10) 0.4618(11) 0.276(13) Uani 1 1 d . . .
H31A H 1.0910 0.1835 0.4707 0.414 Uiso 1 1 calc R . .
H31B H 1.1622 0.1610 0.5089 0.414 Uiso 1 1 calc R . .
H31C H 1.0679 0.0786 0.4476 0.414 Uiso 1 1 calc R . .
C32 C 1.0071(8) 0.0693(7) 0.2834(13) 0.326(15) Uani 1 1 d . . .
H32A H 0.9784 0.0044 0.2450 0.489 Uiso 1 1 calc R . .
H32B H 0.9963 0.1058 0.2592 0.489 Uiso 1 1 calc R . .
H32C H 0.9826 0.0745 0.3256 0.489 Uiso 1 1 calc R . .
C33 C 1.1472(15) 0.0747(10) 0.1860(9) 0.297(13) Uani 1 1 d . . .
H33A H 1.1346 0.1164 0.1696 0.445 Uiso 1 1 calc R . .
H33B H 1.0953 0.0131 0.1599 0.445 Uiso 1 1 calc R . .
H33C H 1.1980 0.0710 0.1726 0.445 Uiso 1 1 calc R . .
C34 C 1.3317(9) 0.1420(9) 0.3037(8) 0.176(6) Uani 1 1 d . . .
H34A H 1.3378 0.0879 0.3001 0.264 Uiso 1 1 calc R . .
H34B H 1.3846 0.1983 0.3430 0.264 Uiso 1 1 calc R . .
H34C H 1.3251 0.1432 0.2537 0.264 Uiso 1 1 calc R . .
C35 C 0.6111(5) -0.1126(4) 0.2940(4) 0.0571(17) Uani 1 1 d . . .
C36 C 0.5337(5) -0.1012(4) 0.3014(4) 0.0580(17) Uani 1 1 d . . .
C37 C 0.5274(4) -0.0444(4) 0.2665(3) 0.0580(17) Uani 1 1 d . . .
C38 C 0.6008(4) -0.0195(4) 0.2368(3) 0.0546(17) Uani 1 1 d . . .
C39 C 0.6512(4) -0.0639(4) 0.2534(3) 0.0536(16) Uani 1 1 d . . .
C40 C 0.6406(6) -0.1708(5) 0.3211(5) 0.094(3) Uani 1 1 d . . .
H40A H 0.6213 -0.2303 0.2771 0.141 Uiso 1 1 calc R . .
H40B H 0.6143 -0.1811 0.3598 0.141 Uiso 1 1 calc R . .
H40C H 0.7054 -0.1384 0.3438 0.141 Uiso 1 1 calc R . .
C41 C 0.4676(5) -0.1469(5) 0.3364(4) 0.074(2) Uani 1 1 d . . .
H41A H 0.4356 -0.1122 0.3518 0.112 Uiso 1 1 calc R . .
H41B H 0.4996 -0.1473 0.3818 0.112 Uiso 1 1 calc R . .
H41C H 0.4252 -0.2105 0.2981 0.112 Uiso 1 1 calc R . .
C42 C 0.4527(5) -0.0189(5) 0.2530(4) 0.074(2) Uani 1 1 d . . .
H42A H 0.4146 -0.0358 0.2829 0.111 Uiso 1 1 calc R . .
H42B H 0.4173 -0.0524 0.1981 0.111 Uiso 1 1 calc R . .
H42C H 0.4788 0.0477 0.2695 0.111 Uiso 1 1 calc R . .
C43 C 0.6095(5) 0.0293(5) 0.1851(4) 0.078(2) Uani 1 1 d . . .
H43A H 0.6664 0.0441 0.1763 0.117 Uiso 1 1 calc R . .
H43B H 0.6064 0.0864 0.2103 0.117 Uiso 1 1 calc R . .
H43C H 0.5611 -0.0114 0.1355 0.117 Uiso 1 1 calc R . .
C44 C 0.7298(5) -0.0621(5) 0.2272(4) 0.085(2) Uani 1 1 d . . .
H44A H 0.7700 -0.0672 0.2640 0.127 Uiso 1 1 calc R . .
H44B H 0.7615 -0.0039 0.2247 0.127 Uiso 1 1 calc R . .
H44C H 0.7084 -0.1140 0.1761 0.127 Uiso 1 1 calc R . .
C45 C 0.8095(3) 0.3178(3) -0.0759(3) 0.061(6) Uani 0.604(15) 1 d PGU A 1
C46 C 0.8352(5) 0.4090(3) -0.0156(3) 0.081(5) Uani 0.604(15) 1 d PGU A 1
C47 C 0.9131(4) 0.4355(5) 0.0459(3) 0.098(6) Uani 0.604(15) 1 d PGU A 1
C48 C 0.9355(3) 0.3607(8) 0.0236(5) 0.083(5) Uani 0.604(15) 1 d PGU A 1
C49 C 0.8715(4) 0.2880(5) -0.0517(5) 0.084(5) Uani 0.604(15) 1 d PGU A 1
C50 C 0.7301(5) 0.2623(6) -0.1524(4) 0.062(4) Uani 0.604(15) 1 d PGU A 1
H50A H 0.6791 0.2692 -0.1424 0.092 Uiso 0.604(15) 1 calc PR A 1
H50B H 0.7145 0.1969 -0.1738 0.092 Uiso 0.604(15) 1 calc PR A 1
H50C H 0.7465 0.2858 -0.1893 0.092 Uiso 0.604(15) 1 calc PR A 1
C51 C 0.7880(8) 0.4675(7) -0.0167(6) 0.124(7) Uani 0.604(15) 1 d PGU A 1
H51A H 0.8033 0.4949 -0.0516 0.186 Uiso 0.604(15) 1 calc PR A 1
H51B H 0.8071 0.5167 0.0354 0.186 Uiso 0.604(15) 1 calc PR A 1
H51C H 0.7237 0.4278 -0.0347 0.186 Uiso 0.604(15) 1 calc PR A 1
C52 C 0.9633(8) 0.5271(7) 0.1217(4) 0.174(10) Uani 0.604(15) 1 d PGU A 1
H52A H 1.0101 0.5735 0.1140 0.261 Uiso 0.604(15) 1 calc PR A 1
H52B H 0.9897 0.5165 0.1629 0.261 Uiso 0.604(15) 1 calc PR A 1
H52C H 0.9217 0.5493 0.1362 0.261 Uiso 0.604(15) 1 calc PR A 1
C53 C 1.0137(5) 0.3589(13) 0.0716(7) 0.170(9) Uani 0.604(15) 1 d PGU A 1
H53A H 1.0220 0.3078 0.0394 0.255 Uiso 0.604(15) 1 calc PR A 1
H53B H 1.0007 0.3504 0.1160 0.255 Uiso 0.604(15) 1 calc PR A 1
H53C H 1.0680 0.4174 0.0898 0.255 Uiso 0.604(15) 1 calc PR A 1
C54 C 0.8696(9) 0.1952(8) -0.0978(8) 0.125(7) Uani 0.604(15) 1 d PGU A 1
H54A H 0.9143 0.2055 -0.1234 0.188 Uiso 0.604(15) 1 calc PR A 1
H54B H 0.8108 0.1510 -0.1367 0.188 Uiso 0.604(15) 1 calc PR A 1
H54C H 0.8827 0.1706 -0.0626 0.188 Uiso 0.604(15) 1 calc PR A 1
C45' C 0.8149(3) 0.3114(3) -0.0674(3) 0.058(9) Uani 0.396(15) 1 d PGU A 2
C46' C 0.8119(5) 0.3955(4) -0.0276(3) 0.069(8) Uani 0.396(15) 1 d PGU A 2
C47' C 0.8878(6) 0.4538(4) 0.0418(3) 0.083(8) Uani 0.396(15) 1 d PGU A 2
C48' C 0.9378(3) 0.4056(7) 0.0449(3) 0.043(5) Uani 0.396(15) 1 d PGU A 2
C49' C 0.8927(4) 0.3176(6) -0.0226(4) 0.059(6) Uani 0.396(15) 1 d PGU A 2
C50' C 0.7472(5) 0.2296(5) -0.1440(4) 0.105(9) Uani 0.396(15) 1 d PGU A 2
H50D H 0.7632 0.2402 -0.1868 0.157 Uiso 0.396(15) 1 calc PR A 2
H50E H 0.6881 0.2235 -0.1473 0.157 Uiso 0.396(15) 1 calc PR A 2
H50F H 0.7471 0.1729 -0.1468 0.157 Uiso 0.396(15) 1 calc PR A 2
C51' C 0.7405(7) 0.4189(8) -0.0544(6) 0.116(10) Uani 0.396(15) 1 d PG A 2
H51D H 0.7321 0.4575 -0.0094 0.174 Uiso 0.396(15) 1 calc PR A 2
H51E H 0.6846 0.3618 -0.0865 0.174 Uiso 0.396(15) 1 calc PR A 2
H51F H 0.7590 0.4525 -0.0845 0.174 Uiso 0.396(15) 1 calc PR A 2
C52' C 0.9114(10) 0.5500(5) 0.1018(5) 0.117(10) Uani 0.396(15) 1 d PGU A 2
H52D H 0.8788 0.5747 0.0791 0.176 Uiso 0.396(15) 1 calc PR A 2
H52E H 0.9752 0.5910 0.1182 0.176 Uiso 0.396(15) 1 calc PR A 2
H52F H 0.8952 0.5459 0.1465 0.176 Uiso 0.396(15) 1 calc PR A 2
C53' C 1.0237(4) 0.4417(11) 0.1088(5) 0.101(9) Uani 0.396(15) 1 d PGU A 2
H53D H 1.0127 0.4049 0.1372 0.152 Uiso 0.396(15) 1 calc PR A 2
H53E H 1.0445 0.5064 0.1442 0.152 Uiso 0.396(15) 1 calc PR A 2
H53F H 1.0689 0.4368 0.0859 0.152 Uiso 0.396(15) 1 calc PR A 2
C54' C 0.9223(7) 0.2437(9) -0.0431(8) 0.157(16) Uani 0.396(15) 1 d PG A 2
H54D H 0.8711 0.1834 -0.0787 0.235 Uiso 0.396(15) 1 calc PR A 2
H54E H 0.9474 0.2416 0.0039 0.235 Uiso 0.396(15) 1 calc PR A 2
H54F H 0.9672 0.2587 -0.0678 0.235 Uiso 0.396(15) 1 calc PR A 2
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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Rh1 C26 93.7(3) . . ?
C11 Rh1 C28 152.9(5) . . ?
C26 Rh1 C28 62.5(5) . . ?
C11 Rh1 C25 107.6(3) . . ?
C26 Rh1 C25 39.4(4) . . ?
C28 Rh1 C25 63.1(4) . . ?
C11 Rh1 C27 117.0(5) . . ?
C26 Rh1 C27 37.4(4) . . ?
C28 Rh1 C27 36.0(5) . . ?
C25 Rh1 C27 63.2(4) . . ?
C11 Rh1 C29 144.7(3) . . ?
C26 Rh1 C29 61.4(3) . . ?
C28 Rh1 C29 35.2(4) . . ?
C25 Rh1 C29 37.3(3) . . ?
C27 Rh1 C29 58.8(4) . . ?
C11 Rh1 Se1 95.59(17) . . ?
C26 Rh1 Se1 128.2(4) . . ?
C28 Rh1 Se1 90.3(3) . . ?
C25 Rh1 Se1 153.3(3) . . ?
C27 Rh1 Se1 94.8(4) . . ?
C29 Rh1 Se1 119.3(3) . . ?
C11 Rh1 Se2 94.87(18) . . ?
C26 Rh1 Se2 140.0(4) . . ?
C28 Rh1 Se2 111.6(5) . . ?
C25 Rh1 Se2 101.1(2) . . ?
C27 Rh1 Se2 147.2(5) . . ?
C29 Rh1 Se2 90.8(2) . . ?
Se1 Rh1 Se2 89.67(4) . . ?
C17 Rh2 C38 99.1(2) . . ?
C17 Rh2 C37 95.9(2) . . ?
C38 Rh2 C37 38.1(2) . . ?
C17 Rh2 C36 125.0(2) . . ?
C38 Rh2 C36 62.8(2) . . ?
C37 Rh2 C36 36.9(2) . . ?
C17 Rh2 C35 158.2(2) . . ?
C38 Rh2 C35 62.6(2) . . ?
C37 Rh2 C35 62.5(3) . . ?
C36 Rh2 C35 37.7(2) . . ?
C17 Rh2 C39 132.6(2) . . ?
C38 Rh2 C39 37.7(2) . . ?
C37 Rh2 C39 62.8(2) . . ?
C36 Rh2 C39 62.3(2) . . ?
C35 Rh2 C39 36.9(2) . . ?
C17 Rh2 Se3 95.30(15) . . ?
C38 Rh2 Se3 113.49(18) . . ?
C37 Rh2 Se3 150.97(17) . . ?
C36 Rh2 Se3 139.7(2) . . ?
C35 Rh2 Se3 102.8(2) . . ?
C39 Rh2 Se3 90.19(18) . . ?
C17 Rh2 Se4 96.23(15) . . ?
C38 Rh2 Se4 152.41(15) . . ?
C37 Rh2 Se4 117.57(18) . . ?
C36 Rh2 Se4 89.62(18) . . ?
C35 Rh2 Se4 96.54(17) . . ?
C39 Rh2 Se4 131.07(18) . . ?
Se3 Rh2 Se4 87.61(4) . . ?
C23 Rh3 C49' 99.8(2) . . ?
C23 Rh3 C45' 128.3(2) . . ?
C49' Rh3 C45' 38.62(9) . . ?
C23 Rh3 C47 122.8(3) . . ?
C49' Rh3 C47 50.35(10) . . ?
C45' Rh3 C47 61.59(13) . . ?
C23 Rh3 C48' 105.3(3) . . ?
C49' Rh3 C48' 37.42(8) . . ?
C45' Rh3 C48' 62.66(13) . . ?
C47 Rh3 C48' 20.1 . . ?
C23 Rh3 C48 94.5(3) . . ?
C49' Rh3 C48 23.22(6) . . ?
C45' Rh3 C48 57.86(12) . . ?
C47 Rh3 C48 37.28(8) . . ?
C48' Rh3 C48 18.4 . . ?
C23 Rh3 C46' 162.4(2) . . ?
C49' Rh3 C46' 62.63(12) . . ?
C45' Rh3 C46' 37.37(8) . . ?
C47 Rh3 C46' 46.35(10) . . ?
C48' Rh3 C46' 60.86(12) . . ?
C48 Rh3 C46' 69.14(13) . . ?
C23 Rh3 C46 156.2(2) . . ?
C49' Rh3 C46 58.22(11) . . ?
C45' Rh3 C46 39.54(9) . . ?
C47 Rh3 C46 37.27(8) . . ?
C48' Rh3 C46 52.18(11) . . ?
C48 Rh3 C46 61.74(12) . . ?
C46' Rh3 C46 9.1 . . ?
C23 Rh3 C49 100.1(2) . . ?
C49' Rh3 C49 13.4 . . ?
C45' Rh3 C49 31.49(7) . . ?
C47 Rh3 C49 61.37(12) . . ?
C48' Rh3 C49 50.43(11) . . ?
C48 Rh3 C49 36.46(9) . . ?
C46' Rh3 C49 63.03(12) . . ?
C46 Rh3 C49 60.84(11) . . ?
C23 Rh3 C45 132.7(2) . . ?
C49' Rh3 C45 42.56(9) . . ?
C45' Rh3 C45 4.6 . . ?
C47 Rh3 C45 61.36(12) . . ?
C48' Rh3 C45 64.22(12) . . ?
C48 Rh3 C45 60.85(12) . . ?
C46' Rh3 C45 33.51(7) . . ?
C46 Rh3 C45 36.45(8) . . ?
C49 Rh3 C45 36.01(8) . . ?
C23 Rh3 C47' 136.9(3) . . ?
C49' Rh3 C47' 61.45(12) . . ?
C45' Rh3 C47' 61.41(13) . . ?
C47 Rh3 C47' 15.9 . . ?
C48' Rh3 C47' 35.87(8) . . ?
C48 Rh3 C47' 52.30(11) . . ?
C46' Rh3 C47' 35.84(9) . . ?
C46 Rh3 C47' 27.44(7) . . ?
C49 Rh3 C47' 70.29(13) . . ?
C45 Rh3 C47' 59.76(12) . . ?
C23 Rh3 Se5 94.58(18) . . ?
C49' Rh3 Se5 142.8(2) . . ?
C45' Rh3 Se5 136.78(15) . . ?
C47 Rh3 Se5 93.2(2) . . ?
C48' Rh3 Se5 105.6(3) . . ?
C48 Rh3 Se5 122.1(3) . . ?
C46' Rh3 Se5 99.59(13) . . ?
C46 Rh3 Se5 98.93(13) . . ?
C49 Rh3 Se5 154.54(18) . . ?
C45 Rh3 Se5 132.56(14) . . ?
C47' Rh3 Se5 84.79(16) . . ?
C1 Se1 Rh1 105.5(2) . . ?
C2 Se2 Rh1 105.29(18) . . ?
C3 Se3 Rh2 105.51(19) . . ?
C4 Se4 Rh2 105.05(17) . . ?
C5 Se5 Rh3 105.6(2) . . ?
C6 Se6 Rh3 106.0(2) . . ?
C19 N1 C13 111.0(4) . . ?
C19 N1 C7 111.0(4) . . ?
C13 N1 C7 112.2(4) . . ?
C11 N2 C9 113.0(5) . . ?
C11 N2 C8 127.7(5) . . ?
C9 N2 C8 119.2(5) . . ?
C11 N3 C10 111.2(6) . . ?
C11 N3 C12 127.2(7) . . ?
C10 N3 C12 121.6(7) . . ?
C17 N4 C15 111.2(5) . . ?
C17 N4 C14 126.7(5) . . ?
C15 N4 C14 122.1(5) . . ?
C17 N5 C16 110.5(5) . . ?
C17 N5 C18 127.2(5) . . ?
C16 N5 C18 122.3(5) . . ?
C23 N6 C21 110.4(6) . . ?
C23 N6 C20 127.3(6) . . ?
C21 N6 C20 122.0(6) . . ?
C23 N7 C22 111.3(6) . . ?
C23 N7 C24 126.3(7) . . ?
C22 N7 C24 122.3(7) . . ?
C2 B1 C1 57.4(4) . . ?
C2 B1 B7 104.2(6) . . ?
C1 B1 B7 103.7(6) . . ?
C2 B1 B2 104.2(6) . . ?
C1 B1 B2 57.9(4) . . ?
B7 B1 B2 59.5(5) . . ?
C2 B1 B6 58.0(4) . . ?
C1 B1 B6 104.2(5) . . ?
B7 B1 B6 60.5(5) . . ?
B2 B1 B6 107.8(6) . . ?
C1 B2 B8 105.7(6) . . ?
C1 B2 B7 105.6(6) . . ?
B8 B2 B7 59.6(5) . . ?
C1 B2 B1 59.8(4) . . ?
B8 B2 B1 108.5(6) . . ?
B7 B2 B1 60.1(5) . . ?
C1 B2 B3 57.8(4) . . ?
B8 B2 B3 61.3(5) . . ?
B7 B2 B3 108.4(6) . . ?
B1 B2 B3 108.4(6) . . ?
C1 B3 B4 60.7(4) . . ?
C1 B3 B2 58.7(4) . . ?
B4 B3 B2 109.5(6) . . ?
C1 B3 B9 105.0(6) . . ?
B4 B3 B9 59.4(5) . . ?
B2 B3 B9 107.0(6) . . ?
C1 B3 B8 104.1(6) . . ?
B4 B3 B8 108.6(6) . . ?
B2 B3 B8 58.5(5) . . ?
B9 B3 B8 60.4(6) . . ?
C1 B4 B5 104.0(5) . . ?
C1 B4 C2 56.4(4) . . ?
B5 B4 C2 58.7(4) . . ?
C1 B4 B9 103.7(6) . . ?
B5 B4 B9 58.7(5) . . ?
C2 B4 B9 103.1(6) . . ?
C1 B4 B3 57.3(4) . . ?
B5 B4 B3 107.6(7) . . ?
C2 B4 B3 103.0(5) . . ?
B9 B4 B3 61.0(5) . . ?
C2 B5 B9 106.2(6) . . ?
C2 B5 B10 104.2(6) . . ?
B9 B5 B10 61.1(6) . . ?
C2 B5 B4 60.7(4) . . ?
B9 B5 B4 60.8(5) . . ?
B10 B5 B4 110.1(7) . . ?
C2 B5 B6 57.6(4) . . ?
B9 B5 B6 108.7(7) . . ?
B10 B5 B6 59.5(6) . . ?
B4 B5 B6 109.5(6) . . ?
C2 B6 B10 104.3(6) . . ?
C2 B6 B1 58.9(4) . . ?
B10 B6 B1 108.2(7) . . ?
C2 B6 B7 104.0(6) . . ?
B10 B6 B7 60.7(6) . . ?
B1 B6 B7 59.3(5) . . ?
C2 B6 B5 58.9(4) . . ?
B10 B6 B5 58.3(5) . . ?
B1 B6 B5 107.6(6) . . ?
B7 B6 B5 106.4(7) . . ?
B8 B7 B2 59.9(5) . . ?
B8 B7 B1 109.0(6) . . ?
B2 B7 B1 60.3(5) . . ?
B8 B7 B10 61.7(6) . . ?
B2 B7 B10 108.3(7) . . ?
B1 B7 B10 107.2(6) . . ?
B8 B7 B6 109.0(7) . . ?
B2 B7 B6 108.2(6) . . ?
B1 B7 B6 60.2(5) . . ?
B10 B7 B6 58.5(5) . . ?
B7 B8 B2 60.5(5) . . ?
B7 B8 B3 108.2(6) . . ?
B2 B8 B3 60.1(5) . . ?
B7 B8 B9 107.3(7) . . ?
B2 B8 B9 107.6(7) . . ?
B3 B8 B9 59.5(5) . . ?
B7 B8 B10 60.4(6) . . ?
B2 B8 B10 107.7(7) . . ?
B3 B8 B10 105.8(7) . . ?
B9 B8 B10 58.0(6) . . ?
B5 B9 B10 59.7(6) . . ?
B5 B9 B4 60.5(5) . . ?
B10 B9 B4 108.8(7) . . ?
B5 B9 B3 107.9(6) . . ?
B10 B9 B3 108.9(7) . . ?
B4 B9 B3 59.6(5) . . ?
B5 B9 B8 108.7(7) . . ?
B10 B9 B8 61.2(6) . . ?
B4 B9 B8 108.6(6) . . ?
B3 B9 B8 60.1(5) . . ?
B5 B10 B6 62.2(5) . . ?
B5 B10 B9 59.2(6) . . ?
B6 B10 B9 109.4(7) . . ?
B5 B10 B7 109.5(6) . . ?
B6 B10 B7 60.8(5) . . ?
B9 B10 B7 107.4(7) . . ?
B5 B10 B8 107.9(7) . . ?
B6 B10 B8 107.6(7) . . ?
B9 B10 B8 60.7(6) . . ?
B7 B10 B8 57.8(6) . . ?
C3 B11 C4 58.2(4) . . ?
C3 B11 B16 105.9(6) . . ?
C4 B11 B16 59.2(4) . . ?
C3 B11 B17 106.1(6) . . ?
C4 B11 B17 106.0(6) . . ?
B16 B11 B17 60.0(5) . . ?
C3 B11 B12 58.2(4) . . ?
C4 B11 B12 104.9(6) . . ?
B16 B11 B12 107.7(6) . . ?
B17 B11 B12 60.5(5) . . ?
C3 B12 B18 106.9(7) . . ?
C3 B12 B13 59.5(5) . . ?
B18 B12 B13 60.9(6) . . ?
C3 B12 B11 58.6(4) . . ?
B18 B12 B11 108.1(6) . . ?
B13 B12 B11 108.0(6) . . ?
C3 B12 B17 105.8(6) . . ?
B18 B12 B17 60.3(5) . . ?
B13 B12 B17 108.8(7) . . ?
B11 B12 B17 59.7(5) . . ?
C3 B13 B12 58.5(4) . . ?
C3 B13 B14 61.0(4) . . ?
B12 B13 B14 109.6(6) . . ?
C3 B13 B19 106.0(6) . . ?
B12 B13 B19 107.5(7) . . ?
B14 B13 B19 60.0(6) . . ?
C3 B13 B18 104.7(7) . . ?
B12 B13 B18 59.1(5) . . ?
B14 B13 B18 108.8(7) . . ?
B19 B13 B18 60.2(6) . . ?
C4 B14 B15 58.4(5) . . ?
C4 B14 B19 104.2(7) . . ?
B15 B14 B19 59.5(5) . . ?
C4 B14 B13 104.1(6) . . ?
B15 B14 B13 107.2(7) . . ?
B19 B14 B13 60.0(5) . . ?
C4 B14 C3 56.6(4) . . ?
B15 B14 C3 103.5(6) . . ?
B19 B14 C3 104.0(6) . . ?
B13 B14 C3 58.3(5) . . ?
C4 B15 B20 106.7(6) . . ?
C4 B15 B19 106.5(6) . . ?
B20 B15 B19 59.8(6) . . ?
C4 B15 B14 60.5(4) . . ?
B20 B15 B14 109.3(7) . . ?
B19 B15 B14 60.3(5) . . ?
C4 B15 B16 59.3(4) . . ?
B20 B15 B16 60.6(5) . . ?
B19 B15 B16 108.4(7) . . ?
B14 B15 B16 110.1(6) . . ?
C4 B16 B15 58.6(4) . . ?
C4 B16 B11 58.9(4) . . ?
B15 B16 B11 107.3(6) . . ?
C4 B16 B20 104.9(6) . . ?
B15 B16 B20 59.0(5) . . ?
B11 B16 B20 108.3(6) . . ?
C4 B16 B17 106.1(6) . . ?
B15 B16 B17 108.1(7) . . ?
B11 B16 B17 60.4(5) . . ?
B20 B16 B17 61.0(5) . . ?
B16 B17 B18 107.3(7) . . ?
B16 B17 B11 59.7(4) . . ?
B18 B17 B11 106.6(6) . . ?
B16 B17 B12 106.8(6) . . ?
B18 B17 B12 58.3(5) . . ?
B11 B17 B12 59.8(4) . . ?
B16 B17 B20 59.4(5) . . ?
B18 B17 B20 60.0(6) . . ?
B11 B17 B20 106.5(6) . . ?
B12 B17 B20 105.8(7) . . ?
B12 B18 B19 107.7(7) . . ?
B12 B18 B13 60.0(5) . . ?
B19 B18 B13 59.6(6) . . ?
B12 B18 B17 61.4(6) . . ?
B19 B18 B17 107.8(7) . . ?
B13 B18 B17 109.0(7) . . ?
B12 B18 B20 108.8(7) . . ?
B19 B18 B20 58.5(6) . . ?
B13 B18 B20 106.7(7) . . ?
B17 B18 B20 60.6(6) . . ?
B20 B19 B15 60.0(5) . . ?
B20 B19 B14 109.4(7) . . ?
B15 B19 B14 60.1(5) . . ?
B20 B19 B13 109.4(7) . . ?
B15 B19 B13 107.6(6) . . ?
B14 B19 B13 60.0(5) . . ?
B20 B19 B18 61.2(6) . . ?
B15 B19 B18 108.4(7) . . ?
B14 B19 B18 108.9(6) . . ?
B13 B19 B18 60.3(6) . . ?
B19 B20 B15 60.3(6) . . ?
B19 B20 B16 108.6(7) . . ?
B15 B20 B16 60.4(5) . . ?
B19 B20 B18 60.3(6) . . ?
B15 B20 B18 107.9(7) . . ?
B16 B20 B18 107.1(6) . . ?
B19 B20 B17 108.4(6) . . ?
B15 B20 B17 108.1(6) . . ?
B16 B20 B17 59.6(5) . . ?
B18 B20 B17 59.4(5) . . ?
C5 B21 C6 57.8(4) . . ?
C5 B21 B27 106.0(7) . . ?
C6 B21 B27 105.9(6) . . ?
C5 B21 B26 107.1(7) . . ?
C6 B21 B26 60.0(5) . . ?
B27 B21 B26 60.4(6) . . ?
C5 B21 B22 58.6(5) . . ?
C6 B21 B22 105.6(6) . . ?
B27 B21 B22 61.1(6) . . ?
B26 B21 B22 110.1(7) . . ?
C5 B22 B21 59.0(5) . . ?
C5 B22 B28 104.7(6) . . ?
B21 B22 B28 107.0(7) . . ?
C5 B22 B23 59.2(5) . . ?
B21 B22 B23 108.1(6) . . ?
B28 B22 B23 59.5(6) . . ?
C5 B22 B27 104.8(6) . . ?
B21 B22 B27 59.2(5) . . ?
B28 B22 B27 59.9(6) . . ?
B23 B22 B27 107.7(7) . . ?
C5 B23 B28 104.6(7) . . ?
C5 B23 B22 58.3(5) . . ?
B28 B23 B22 60.1(6) . . ?
C5 B23 B29 104.3(7) . . ?
B28 B23 B29 59.3(6) . . ?
B22 B23 B29 107.1(8) . . ?
C5 B23 B24 59.2(4) . . ?
B28 B23 B24 107.5(8) . . ?
B22 B23 B24 108.0(7) . . ?
B29 B23 B24 59.6(5) . . ?
C6 B24 C5 57.2(4) . . ?
C6 B24 B25 59.2(5) . . ?
C5 B24 B25 104.9(7) . . ?
C6 B24 B29 104.0(7) . . ?
C5 B24 B29 103.7(6) . . ?
B25 B24 B29 59.1(6) . . ?
C6 B24 B23 104.3(6) . . ?
C5 B24 B23 57.9(4) . . ?
B25 B24 B23 107.7(7) . . ?
B29 B24 B23 60.1(5) . . ?
C6 B25 B29 105.8(7) . . ?
C6 B25 B24 59.2(5) . . ?
B29 B25 B24 61.5(6) . . ?
C6 B25 B30 105.5(7) . . ?
B29 B25 B30 59.2(6) . . ?
B24 B25 B30 109.3(7) . . ?
C6 B25 B26 59.0(5) . . ?
B29 B25 B26 107.6(7) . . ?
B24 B25 B26 108.9(6) . . ?
B30 B25 B26 60.1(6) . . ?
C6 B26 B21 58.6(5) . . ?
C6 B26 B27 104.2(7) . . ?
B21 B26 B27 59.6(5) . . ?
C6 B26 B30 103.6(8) . . ?
B21 B26 B30 107.0(8) . . ?
B27 B26 B30 59.8(6) . . ?
C6 B26 B25 57.5(5) . . ?
B21 B26 B25 106.1(7) . . ?
B27 B26 B25 106.4(8) . . ?
B30 B26 B25 59.1(6) . . ?
B21 B27 B26 60.0(5) . . ?
B21 B27 B28 107.0(7) . . ?
B26 B27 B28 109.1(8) . . ?
B21 B27 B30 108.3(7) . . ?
B26 B27 B30 61.1(6) . . ?
B28 B27 B30 60.5(7) . . ?
B21 B27 B22 59.6(5) . . ?
B26 B27 B22 108.6(7) . . ?
B28 B27 B22 59.4(6) . . ?
B30 B27 B22 108.5(8) . . ?
B23 B28 B29 61.6(6) . . ?
B23 B28 B22 60.3(5) . . ?
B29 B28 B22 109.1(7) . . ?
B23 B28 B27 109.0(7) . . ?
B29 B28 B27 107.3(8) . . ?
B22 B28 B27 60.7(6) . . ?
B23 B28 B30 109.2(7) . . ?
B29 B28 B30 58.9(6) . . ?
B22 B28 B30 109.1(7) . . ?
B27 B28 B30 60.0(7) . . ?
B30 B29 B25 61.5(7) . . ?
B30 B29 B28 61.6(7) . . ?
B25 B29 B28 109.6(9) . . ?
B30 B29 B24 109.5(8) . . ?
B25 B29 B24 59.4(5) . . ?
B28 B29 B24 108.0(7) . . ?
B30 B29 B23 109.4(8) . . ?
B25 B29 B23 108.1(6) . . ?
B28 B29 B23 59.2(6) . . ?
B24 B29 B23 60.3(5) . . ?
B29 B30 B27 107.3(8) . . ?
B29 B30 B25 59.3(6) . . ?
B27 B30 B25 107.1(7) . . ?
B29 B30 B28 59.5(7) . . ?
B27 B30 B28 59.5(6) . . ?
B25 B30 B28 106.3(8) . . ?
B29 B30 B26 108.1(7) . . ?
B27 B30 B26 59.1(6) . . ?
B25 B30 B26 60.7(6) . . ?
B28 B30 B26 106.8(7) . . ?
C2 C1 B3 111.3(5) . . ?
C2 C1 B2 110.3(5) . . ?
B3 C1 B2 63.5(5) . . ?
C2 C1 B1 60.7(4) . . ?
B3 C1 B1 115.0(6) . . ?
B2 C1 B1 62.2(4) . . ?
C2 C1 B4 62.2(4) . . ?
B3 C1 B4 61.9(5) . . ?
B2 C1 B4 114.3(6) . . ?
B1 C1 B4 114.6(5) . . ?
C2 C1 Se1 118.1(4) . . ?
B3 C1 Se1 120.2(5) . . ?
B2 C1 Se1 121.7(5) . . ?
B1 C1 Se1 117.4(4) . . ?
B4 C1 Se1 115.8(4) . . ?
C1 C2 B6 111.9(5) . . ?
C1 C2 B1 61.9(4) . . ?
B6 C2 B1 63.1(4) . . ?
C1 C2 B5 109.4(5) . . ?
B6 C2 B5 63.5(5) . . ?
B1 C2 B5 114.8(6) . . ?
C1 C2 B4 61.4(4) . . ?
B6 C2 B4 114.3(6) . . ?
B1 C2 B4 114.9(6) . . ?
B5 C2 B4 60.6(5) . . ?
C1 C2 Se2 118.6(4) . . ?
B6 C2 Se2 120.8(5) . . ?
B1 C2 Se2 117.6(5) . . ?
B5 C2 Se2 120.6(5) . . ?
B4 C2 Se2 115.8(5) . . ?
C4 C3 B12 111.2(5) . . ?
C4 C3 B11 61.2(4) . . ?
B12 C3 B11 63.2(4) . . ?
C4 C3 B13 109.8(5) . . ?
B12 C3 B13 62.0(5) . . ?
B11 C3 B13 113.6(5) . . ?
C4 C3 B14 61.2(4) . . ?
B12 C3 B14 112.2(6) . . ?
B11 C3 B14 113.2(5) . . ?
B13 C3 B14 60.8(5) . . ?
C4 C3 Se3 117.3(4) . . ?
B12 C3 Se3 123.5(4) . . ?
B11 C3 Se3 119.1(4) . . ?
B13 C3 Se3 121.0(5) . . ?
B14 C3 Se3 115.4(4) . . ?
C3 C4 B15 110.0(5) . . ?
C3 C4 B11 60.6(4) . . ?
B15 C4 B11 112.6(5) . . ?
C3 C4 B16 110.1(5) . . ?
B15 C4 B16 62.0(5) . . ?
B11 C4 B16 62.0(4) . . ?
C3 C4 B14 62.2(4) . . ?
B15 C4 B14 61.1(5) . . ?
B11 C4 B14 113.5(5) . . ?
B16 C4 B14 112.7(5) . . ?
C3 C4 Se4 118.0(4) . . ?
B15 C4 Se4 121.9(4) . . ?
B11 C4 Se4 118.4(4) . . ?
B16 C4 Se4 122.5(5) . . ?
B14 C4 Se4 116.5(5) . . ?
C6 C5 B22 111.5(6) . . ?
C6 C5 B21 61.3(5) . . ?
B22 C5 B21 62.4(5) . . ?
C6 C5 B23 110.9(6) . . ?
B22 C5 B23 62.4(5) . . ?
B21 C5 B23 113.4(6) . . ?
C6 C5 B24 60.6(5) . . ?
B22 C5 B24 114.3(6) . . ?
B21 C5 B24 113.0(6) . . ?
B23 C5 B24 62.8(5) . . ?
C6 C5 Se5 118.5(4) . . ?
B22 C5 Se5 120.5(5) . . ?
B21 C5 Se5 118.1(5) . . ?
B23 C5 Se5 120.5(6) . . ?
B24 C5 Se5 117.1(5) . . ?
C5 C6 B25 110.7(6) . . ?
C5 C6 B24 62.2(4) . . ?
B25 C6 B24 61.6(6) . . ?
C5 C6 B21 60.9(4) . . ?
B25 C6 B21 113.2(6) . . ?
B24 C6 B21 114.0(6) . . ?
C5 C6 B26 110.7(6) . . ?
B25 C6 B26 63.5(6) . . ?
B24 C6 B26 114.7(6) . . ?
B21 C6 B26 61.4(5) . . ?
C5 C6 Se6 118.2(4) . . ?
B25 C6 Se6 121.3(5) . . ?
B24 C6 Se6 116.8(5) . . ?
B21 C6 Se6 117.7(5) . . ?
B26 C6 Se6 120.6(6) . . ?
N1 C7 C8 109.6(4) . . ?
N2 C8 C7 111.2(4) . . ?
C10 C9 N2 104.8(7) . . ?
C9 C10 N3 108.6(6) . . ?
N3 C11 N2 102.4(6) . . ?
N3 C11 Rh1 128.2(5) . . ?
N2 C11 Rh1 128.5(4) . . ?
N1 C13 C14 110.3(4) . . ?
N4 C14 C13 112.2(4) . . ?
C16 C15 N4 106.0(5) . . ?
C15 C16 N5 108.7(6) . . ?
N5 C17 N4 103.5(5) . . ?
N5 C17 Rh2 127.5(4) . . ?
N4 C17 Rh2 128.7(4) . . ?
N1 C19 C20 115.0(5) . . ?
N6 C20 C19 113.7(5) . . ?
C22 C21 N6 106.9(7) . . ?
C21 C22 N7 107.4(7) . . ?
N7 C23 N6 103.9(6) . . ?
N7 C23 Rh3 127.8(5) . . ?
N6 C23 Rh3 128.1(5) . . ?
C29 C25 C26 102.8(9) . . ?
C29 C25 C30 128.1(9) . . ?
C26 C25 C30 128.0(11) . . ?
C29 C25 Rh1 73.5(5) . . ?
C26 C25 Rh1 69.6(5) . . ?
C30 C25 Rh1 129.3(6) . . ?
C27 C26 C25 106.5(9) . . ?
C27 C26 C31 129.4(15) . . ?
C25 C26 C31 123.8(14) . . ?
C27 C26 Rh1 72.5(6) . . ?
C25 C26 Rh1 71.0(4) . . ?
C31 C26 Rh1 125.7(7) . . ?
C28 C27 C26 109.7(11) . . ?
C28 C27 C32 128.5(18) . . ?
C26 C27 C32 121.7(18) . . ?
C28 C27 Rh1 70.9(7) . . ?
C26 C27 Rh1 70.1(5) . . ?
C32 C27 Rh1 125.6(7) . . ?
C29 C28 C27 108.4(12) . . ?
C29 C28 C33 123.0(16) . . ?
C27 C28 C33 126.6(16) . . ?
C29 C28 Rh1 75.3(7) . . ?
C27 C28 Rh1 73.1(8) . . ?
C33 C28 Rh1 130.6(9) . . ?
C28 C29 C25 111.7(10) . . ?
C28 C29 C34 125.5(13) . . ?
C25 C29 C34 122.7(11) . . ?
C28 C29 Rh1 69.5(7) . . ?
C25 C29 Rh1 69.2(4) . . ?
C34 C29 Rh1 126.4(7) . . ?
C39 C35 C36 108.3(6) . . ?
C39 C35 C40 126.2(7) . . ?
C36 C35 C40 125.5(6) . . ?
C39 C35 Rh2 71.8(3) . . ?
C36 C35 Rh2 71.1(3) . . ?
C40 C35 Rh2 125.3(5) . . ?
C37 C36 C35 108.0(6) . . ?
C37 C36 C41 126.0(7) . . ?
C35 C36 C41 125.9(6) . . ?
C37 C36 Rh2 70.9(3) . . ?
C35 C36 Rh2 71.2(3) . . ?
C41 C36 Rh2 126.2(4) . . ?
C36 C37 C38 108.4(7) . . ?
C36 C37 C42 128.1(6) . . ?
C38 C37 C42 123.2(7) . . ?
C36 C37 Rh2 72.2(4) . . ?
C38 C37 Rh2 70.7(4) . . ?
C42 C37 Rh2 127.3(4) . . ?
C39 C38 C37 107.2(6) . . ?
C39 C38 C43 127.9(6) . . ?
C37 C38 C43 124.0(7) . . ?
C39 C38 Rh2 72.3(4) . . ?
C37 C38 Rh2 71.1(3) . . ?
C43 C38 Rh2 130.3(4) . . ?
C35 C39 C38 108.2(6) . . ?
C35 C39 C44 126.9(7) . . ?
C38 C39 C44 124.8(6) . . ?
C35 C39 Rh2 71.3(3) . . ?
C38 C39 Rh2 70.0(3) . . ?
C44 C39 Rh2 126.9(5) . . ?
C46 C45 C49 108.0 . . ?
C46 C45 C50 126.0 . . ?
C49 C45 C50 126.0 . . ?
C46 C45 Rh3 69.57(18) . . ?
C49 C45 Rh3 71.99(17) . . ?
C50 C45 Rh3 124.05(14) . . ?
C45 C46 C47 108.0 . . ?
C45 C46 C51 126.0 . . ?
C47 C46 C51 126.0 . . ?
C45 C46 Rh3 73.98(18) . . ?
C47 C46 Rh3 69.97(15) . . ?
C51 C46 Rh3 121.74(16) . . ?
C46 C47 C48 108.0 . . ?
C46 C47 C52 126.0 . . ?
C48 C47 C52 126.0 . . ?
C46 C47 Rh3 72.76(16) . . ?
C48 C47 Rh3 72.74(18) . . ?
C52 C47 Rh3 120.29(16) . . ?
C49 C48 C47 108.0 . . ?
C49 C48 C53 126.0 . . ?
C47 C48 C53 126.0 . . ?
C49 C48 Rh3 73.98(17) . . ?
C47 C48 Rh3 69.97(18) . . ?
C53 C48 Rh3 121.74(15) . . ?
C45 C49 C48 108.0 . . ?
C45 C49 C54 126.0 . . ?
C48 C49 C54 126.0 . . ?
C45 C49 Rh3 72.00(16) . . ?
C48 C49 Rh3 69.56(15) . . ?
C54 C49 Rh3 124.03(16) . . ?
C46' C45' C49' 108.0 . . ?
C46' C45' C50' 126.0 . . ?
C49' C45' C50' 126.0 . . ?
C46' C45' Rh3 76.0(2) . . ?
C49' C45' Rh3 70.59(17) . . ?
C50' C45' Rh3 119.27(16) . . ?
C47' C46' C45' 108.0 . . ?
C47' C46' C51' 126.0 . . ?
C45' C46' C51' 126.0 . . ?
C47' C46' Rh3 74.75(16) . . ?
C45' C46' Rh3 66.68(18) . . ?
C51' C46' Rh3 124.10(15) . . ?
C46' C47' C48' 108.0 . . ?
C46' C47' C52' 126.0 . . ?
C48' C47' C52' 126.0 . . ?
C46' C47' Rh3 69.40(15) . . ?
C48' C47' Rh3 69.25(16) . . ?
C52' C47' Rh3 126.92(16) . . ?
C49' C48' C47' 108.0 . . ?
C49' C48' C53' 126.0 . . ?
C47' C48' C53' 126.0 . . ?
C49' C48' Rh3 66.69(18) . . ?
C47' C48' Rh3 74.88(18) . . ?
C53' C48' Rh3 123.93(15) . . ?
C48' C49' C45' 108.0 . . ?
C48' C49' C54' 126.0 . . ?
C45' C49' C54' 126.0 . . ?
C48' C49' Rh3 75.89(18) . . ?
C45' C49' Rh3 70.79(16) . . ?
C54' C49' Rh3 119.18(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C11 2.039(7) . ?
Rh1 C26 2.177(8) . ?
Rh1 C28 2.180(13) . ?
Rh1 C25 2.196(8) . ?
Rh1 C27 2.208(9) . ?
Rh1 C29 2.252(7) . ?
Rh1 Se1 2.4726(11) . ?
Rh1 Se2 2.4754(14) . ?
Rh2 C17 2.050(5) . ?
Rh2 C38 2.188(6) . ?
Rh2 C37 2.193(6) . ?
Rh2 C36 2.210(6) . ?
Rh2 C35 2.212(6) . ?
Rh2 C39 2.218(6) . ?
Rh2 Se3 2.4859(13) . ?
Rh2 Se4 2.4946(9) . ?
Rh3 C23 2.060(8) . ?
Rh3 C49' 2.131(4) . ?
Rh3 C45' 2.133(4) . ?
Rh3 C47 2.217(4) . ?
Rh3 C48' 2.250(4) . ?
Rh3 C48 2.253(4) . ?
Rh3 C46' 2.253(5) . ?
Rh3 C46 2.254(4) . ?
Rh3 C49 2.311(5) . ?
Rh3 C45 2.311(4) . ?
Rh3 C47' 2.323(5) . ?
Rh3 Se5 2.4784(13) . ?
Se1 C1 1.941(6) . ?
Se2 C2 1.938(7) . ?
Se3 C3 1.930(6) . ?
Se4 C4 1.935(6) . ?
Se5 C5 1.933(7) . ?
Se6 C6 1.917(7) . ?
N1 C19 1.463(7) . ?
N1 C13 1.464(7) . ?
N1 C7 1.480(7) . ?
N2 C11 1.370(8) . ?
N2 C9 1.376(8) . ?
N2 C8 1.478(7) . ?
N3 C11 1.359(8) . ?
N3 C10 1.371(9) . ?
N3 C12 1.481(9) . ?
N4 C17 1.362(6) . ?
N4 C15 1.377(7) . ?
N4 C14 1.470(7) . ?
N5 C17 1.353(7) . ?
N5 C16 1.365(7) . ?
N5 C18 1.454(7) . ?
N6 C23 1.370(8) . ?
N6 C21 1.373(8) . ?
N6 C20 1.460(7) . ?
N7 C23 1.343(8) . ?
N7 C22 1.366(10) . ?
N7 C24 1.490(9) . ?
B1 C2 1.705(10) . ?
B1 C1 1.725(10) . ?
B1 B7 1.762(12) . ?
B1 B2 1.765(12) . ?
B1 B6 1.777(11) . ?
B2 C1 1.690(10) . ?
B2 B8 1.741(13) . ?
B2 B7 1.751(12) . ?
B2 B3 1.770(12) . ?
B3 C1 1.674(10) . ?
B3 B4 1.755(12) . ?
B3 B9 1.779(12) . ?
B3 B8 1.791(13) . ?
B4 C1 1.735(10) . ?
B4 B5 1.747(12) . ?
B4 C2 1.749(11) . ?
B4 B9 1.750(13) . ?
B5 C2 1.713(10) . ?
B5 B9 1.714(14) . ?
B5 B10 1.722(14) . ?
B5 B6 1.791(12) . ?
B6 C2 1.690(10) . ?
B6 B10 1.744(14) . ?
B6 B7 1.783(13) . ?
B7 B8 1.734(14) . ?
B7 B10 1.783(14) . ?
B8 B9 1.795(15) . ?
B8 B10 1.805(14) . ?
B9 B10 1.746(15) . ?
B11 C3 1.696(10) . ?
B11 C4 1.705(9) . ?
B11 B16 1.759(11) . ?
B11 B17 1.772(11) . ?
B11 B12 1.773(11) . ?
B12 C3 1.687(10) . ?
B12 B18 1.731(13) . ?
B12 B13 1.747(14) . ?
B12 B17 1.786(12) . ?
B13 C3 1.706(10) . ?
B13 B14 1.750(13) . ?
B13 B19 1.751(13) . ?
B13 B18 1.763(14) . ?
B14 C4 1.737(11) . ?
B14 B15 1.747(13) . ?
B14 B19 1.750(14) . ?
B14 C3 1.753(10) . ?
B15 C4 1.699(10) . ?
B15 B20 1.732(13) . ?
B15 B19 1.736(13) . ?
B15 B16 1.757(13) . ?
B16 C4 1.711(10) . ?
B16 B20 1.760(12) . ?
B16 B17 1.765(12) . ?
B17 B18 1.766(15) . ?
B17 B20 1.788(14) . ?
B18 B19 1.761(15) . ?
B18 B20 1.776(13) . ?
B19 B20 1.727(15) . ?
B21 C5 1.699(11) . ?
B21 C6 1.706(11) . ?
B21 B27 1.747(13) . ?
B21 B26 1.755(13) . ?
B21 B22 1.755(12) . ?
B22 C5 1.692(11) . ?
B22 B28 1.758(13) . ?
B22 B23 1.762(12) . ?
B22 B27 1.781(14) . ?
B23 C5 1.707(11) . ?
B23 B28 1.747(15) . ?
B23 B29 1.789(15) . ?
B23 B24 1.792(12) . ?
B24 C6 1.704(12) . ?
B24 C5 1.731(10) . ?
B24 B25 1.745(14) . ?
B24 B29 1.781(12) . ?
B25 C6 1.704(11) . ?
B25 B29 1.740(15) . ?
B25 B30 1.778(13) . ?
B25 B26 1.807(16) . ?
B26 C6 1.730(12) . ?
B26 B27 1.762(14) . ?
B26 B30 1.797(15) . ?
B27 B28 1.766(16) . ?
B27 B30 1.775(15) . ?
B28 B29 1.749(15) . ?
B28 B30 1.784(17) . ?
B29 B30 1.738(17) . ?
C1 C2 1.647(9) . ?
C3 C4 1.655(8) . ?
C5 C6 1.645(9) . ?
C7 C8 1.528(8) . ?
C9 C10 1.338(10) . ?
C13 C14 1.512(7) . ?
C15 C16 1.314(8) . ?
C19 C20 1.511(7) . ?
C21 C22 1.330(10) . ?
C25 C29 1.422(12) . ?
C25 C26 1.474(13) . ?
C25 C30 1.493(13) . ?
C26 C27 1.406(16) . ?
C26 C31 1.503(14) . ?
C27 C28 1.357(17) . ?
C27 C32 1.529(15) . ?
C28 C29 1.343(14) . ?
C28 C33 1.562(18) . ?
C29 C34 1.517(12) . ?
C35 C39 1.400(8) . ?
C35 C36 1.428(9) . ?
C35 C40 1.488(10) . ?
C36 C37 1.395(9) . ?
C36 C41 1.503(9) . ?
C37 C38 1.431(9) . ?
C37 C42 1.516(9) . ?
C38 C39 1.424(9) . ?
C38 C43 1.503(9) . ?
C39 C44 1.494(9) . ?
C45 C46 1.429(3) . ?
C45 C49 1.429(2) . ?
C45 C50 1.519(3) . ?
C46 C47 1.429(3) . ?
C46 C51 1.519(3) . ?
C47 C48 1.429(2) . ?
C47 C52 1.519(3) . ?
C48 C49 1.429(3) . ?
C48 C53 1.519(3) . ?
C49 C54 1.519(3) . ?
C45' C46' 1.410(2) . ?
C45' C49' 1.410(2) . ?
C45' C50' 1.499(3) . ?
C46' C47' 1.410(3) . ?
C46' C51' 1.498(3) . ?
C47' C48' 1.410(2) . ?
C47' C52' 1.499(3) . ?
C48' C49' 1.410(3) . ?
C48' C53' 1.498(3) . ?
C49' C54' 1.498(3) . ?
