#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:45:52 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350455.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_4350455
loop_
_publ_author_name
'Stace, Justin J.'
'Lambert, Kurt D.'
'Krause, Jeanette A.'
'Connick, William B.'
_publ_section_title
;
 Rhodium dimers with 2,2-dimethyl-1,3-diisocyano and
 bis(diphenylphosphino)methane bridging ligands.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9123
_journal_page_last               9131
_journal_paper_doi               10.1021/ic060923g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C28 H40 N8 Rh2, 2(B C24 H20), 3/2(C2 H3 N)'
_chemical_formula_sum            'C79 H84.5 B2 N9.5 Rh2'
_chemical_formula_weight         1394.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.889(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9710(4)
_cell_length_b                   13.5778(1)
_cell_length_c                   24.9004(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     6986.9(2)
_computing_cell_refinement       'SAINT v5.A06 (Bruker)'
_computing_data_collection       'SMART v5.051 (Bruker)'
_computing_data_reduction        'SAINT v5.A06 (Bruker)'
_computing_molecular_graphics    'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_computing_publication_material  'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_computing_structure_refinement  'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_computing_structure_solution    'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44832
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         17115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0436
_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)+(0.0348P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                10228
_reflns_number_total             17115
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic060923gsi20060526_014926.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6986.91(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C79 H84.50 B2 N9.50 Rh2'
_cod_database_code               4350455
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 0.061529(11) 0.510853(17) 0.064428(10) 0.02333(6) Uani 1 1 d .
N1 N -0.03350(13) 0.63632(18) 0.09567(11) 0.0270(6) Uani 1 1 d .
N2 N 0.14470(13) 0.3781(2) 0.02274(12) 0.0330(7) Uani 1 1 d .
N3 N 0.10095(13) 0.69106(19) 0.00940(12) 0.0296(6) Uani 1 1 d .
N4 N 0.01220(14) 0.32674(19) 0.10680(12) 0.0356(7) Uani 1 1 d .
C1 C 0.00315(15) 0.5916(2) 0.08589(13) 0.0254(7) Uani 1 1 d .
C2 C -0.07912(16) 0.6940(2) 0.10792(14) 0.0291(7) Uani 1 1 d .
H2A H -0.0549 0.7416 0.1401 0.035 Uiso 1 1 calc R
H2B H -0.1030 0.6496 0.1228 0.035 Uiso 1 1 calc R
C3 C -0.12827(16) 0.7509(2) 0.05347(14) 0.0306(8) Uani 1 1 d .
C4 C -0.16879(18) 0.8119(3) 0.07671(16) 0.0455(10) Uani 1 1 d .
H4A H -0.1911 0.7677 0.0928 0.068 Uiso 1 1 calc R
H4B H -0.2008 0.8507 0.0439 0.068 Uiso 1 1 calc R
H4C H -0.1404 0.8563 0.1083 0.068 Uiso 1 1 calc R
C5 C -0.09306(19) 0.8177(2) 0.02820(16) 0.0441(10) Uani 1 1 d .
H5A H -0.0675 0.7774 0.0136 0.066 Uiso 1 1 calc R
H5B H -0.0642 0.8621 0.0595 0.066 Uiso 1 1 calc R
H5C H -0.1247 0.8564 -0.0048 0.066 Uiso 1 1 calc R
C6 C 0.11620(16) 0.4274(2) 0.04054(14) 0.0291(8) Uani 1 1 d .
C7 C 0.17583(16) 0.3180(3) -0.00511(15) 0.0388(9) Uani 1 1 d .
H7A H 0.2100 0.2779 0.0259 0.047 Uiso 1 1 calc R
H7B H 0.1969 0.3615 -0.0233 0.047 Uiso 1 1 calc R
C8 C 0.08771(15) 0.6264(2) 0.03145(14) 0.0270(7) Uani 1 1 d .
C9 C 0.11608(17) 0.7692(2) -0.02207(15) 0.0363(8) Uani 1 1 d .
H9A H 0.1407 0.7409 -0.0426 0.044 Uiso 1 1 calc R
H9B H 0.1444 0.8177 0.0075 0.044 Uiso 1 1 calc R
C10 C 0.05665(18) 0.8230(2) -0.06817(15) 0.0369(9) Uani 1 1 d .
C11 C 0.0834(2) 0.9068(3) -0.09287(16) 0.0549(12) Uani 1 1 d .
H11A H 0.1094 0.8788 -0.1115 0.082 Uiso 1 1 calc R
H11B H 0.1104 0.9505 -0.0601 0.082 Uiso 1 1 calc R
H11C H 0.0473 0.9444 -0.1226 0.082 Uiso 1 1 calc R
C12 C 0.01624(19) 0.8642(3) -0.03907(17) 0.0487(10) Uani 1 1 d .
H12A H -0.0215 0.8983 -0.0691 0.073 Uiso 1 1 calc R
H12B H 0.0422 0.9107 -0.0076 0.073 Uiso 1 1 calc R
H12C H 0.0018 0.8102 -0.0216 0.073 Uiso 1 1 calc R
C13 C 0.03301(16) 0.3948(2) 0.09377(14) 0.0298(8) Uani 1 1 d .
C14 C -0.0157(2) 0.2428(2) 0.12197(15) 0.0439(10) Uani 1 1 d .
H14A H -0.0433 0.2661 0.1407 0.053 Uiso 1 1 calc R
H14B H 0.0195 0.2027 0.1519 0.053 Uiso 1 1 calc R
Rh2 Rh 0.440265(10) 0.503955(17) 0.517593(9) 0.01999(6) Uani 1 1 d .
N5 N 0.50735(13) 0.33537(18) 0.60864(12) 0.0286(6) Uani 1 1 d .
N6 N 0.61266(13) 0.32112(18) 0.57174(11) 0.0270(6) Uani 1 1 d .
N7 N 0.36619(12) 0.35304(18) 0.41516(11) 0.0246(6) Uani 1 1 d .
N8 N 0.52579(12) 0.64949(18) 0.61819(11) 0.0238(6) Uani 1 1 d .
C15 C 0.47936(16) 0.3966(2) 0.57510(14) 0.0245(7) Uani 1 1 d .
C16 C 0.54445(18) 0.2599(2) 0.65052(15) 0.0352(8) Uani 1 1 d .
H16A H 0.5148 0.2192 0.6606 0.042 Uiso 1 1 calc R
H16B H 0.5757 0.2916 0.6877 0.042 Uiso 1 1 calc R
C17 C 0.58139(17) 0.1927(2) 0.62651(14) 0.0305(8) Uani 1 1 d .
C18 C 0.53493(17) 0.1424(2) 0.56858(15) 0.0371(8) Uani 1 1 d .
H18A H 0.5008 0.1087 0.5750 0.056 Uiso 1 1 calc R
H18B H 0.5588 0.0943 0.5565 0.056 Uiso 1 1 calc R
H18C H 0.5155 0.1920 0.5371 0.056 Uiso 1 1 calc R
C19 C 0.61546(19) 0.1146(2) 0.67505(16) 0.0437(10) Uani 1 1 d .
H19A H 0.5831 0.0782 0.6829 0.066 Uiso 1 1 calc R
H19B H 0.6458 0.1471 0.7118 0.066 Uiso 1 1 calc R
H19C H 0.6392 0.0688 0.6614 0.066 Uiso 1 1 calc R
C20 C 0.59502(15) 0.3856(2) 0.53870(14) 0.0240(7) Uani 1 1 d .
C21 C 0.63485(17) 0.2454(2) 0.61721(15) 0.0351(8) Uani 1 1 d .
H21A H 0.6649 0.2757 0.6555 0.042 Uiso 1 1 calc R
H21B H 0.6596 0.1959 0.6064 0.042 Uiso 1 1 calc R
C22 C 0.39130(15) 0.4086(2) 0.45373(14) 0.0243(7) Uani 1 1 d .
C23 C 0.33677(15) 0.2907(2) 0.36327(14) 0.0265(7) Uani 1 1 d .
H23A H 0.3132 0.3326 0.3278 0.032 Uiso 1 1 calc R
H23B H 0.3046 0.2475 0.3681 0.032 Uiso 1 1 calc R
C24 C 0.38520(15) 0.2258(2) 0.35182(13) 0.0224(6) Uani 1 1 d .
C25 C 0.34505(15) 0.1636(2) 0.29615(14) 0.0294(7) Uani 1 1 d .
H25A H 0.3214 0.2073 0.2622 0.044 Uiso 1 1 calc R
H25B H 0.3143 0.1229 0.3038 0.044 Uiso 1 1 calc R
H25C H 0.3740 0.1210 0.2870 0.044 Uiso 1 1 calc R
C26 C 0.49209(15) 0.5970(2) 0.58138(14) 0.0228(7) Uani 1 1 d .
C27 C 0.42260(16) 0.1599(2) 0.40538(14) 0.0323(8) Uani 1 1 d .
H27A H 0.4478 0.2009 0.4403 0.048 Uiso 1 1 calc R
H27B H 0.4519 0.1174 0.3967 0.048 Uiso 1 1 calc R
H27C H 0.3922 0.1192 0.4136 0.048 Uiso 1 1 calc R
C28 C 0.56843(15) 0.7135(2) 0.66491(13) 0.0266(7) Uani 1 1 d .
H28A H 0.5944 0.6732 0.7005 0.032 Uiso 1 1 calc R
H28B H 0.5419 0.7594 0.6760 0.032 Uiso 1 1 calc R
B1 B 0.12156(15) 0.0006(2) 0.26609(14) 0.0214(6) Uani 1 1 d .
C111 C 0.04565(14) 0.0133(2) 0.25475(12) 0.0251(6) Uani 1 1 d .
C112 C 0.01725(15) 0.1044(2) 0.25418(13) 0.0253(7) Uani 1 1 d .
H112 H 0.0413 0.1624 0.2564 0.030 Uiso 1 1 calc R
C113 C -0.04476(16) 0.1142(3) 0.25051(14) 0.0345(8) Uani 1 1 d .
H113 H -0.0621 0.1778 0.2505 0.041 Uiso 1 1 calc R
C114 C -0.08097(17) 0.0311(3) 0.24696(15) 0.0412(9) Uani 1 1 d .
H114 H -0.1229 0.0371 0.2454 0.049 Uiso 1 1 calc R
C115 C -0.05564(17) -0.0612(3) 0.24571(16) 0.0424(9) Uani 1 1 d .
H115 H -0.0806 -0.1187 0.2419 0.051 Uiso 1 1 calc R
C116 C 0.00629(16) -0.0687(2) 0.24999(15) 0.0341(8) Uani 1 1 d .
H116 H 0.0231 -0.1325 0.2497 0.041 Uiso 1 1 calc R
C121 C 0.13053(15) -0.1011(2) 0.23429(14) 0.0226(7) Uani 1 1 d .
C122 C 0.08817(15) -0.1240(2) 0.17495(14) 0.0271(7) Uani 1 1 d .
H122 H 0.0518 -0.0827 0.1545 0.033 Uiso 1 1 calc R
C123 C 0.09693(16) -0.2040(2) 0.14487(15) 0.0318(8) Uani 1 1 d .
H123 H 0.0674 -0.2156 0.1044 0.038 Uiso 1 1 calc R
C124 C 0.14852(17) -0.2672(2) 0.17348(16) 0.0378(9) Uani 1 1 d .
H124 H 0.1550 -0.3220 0.1530 0.045 Uiso 1 1 calc R
C125 C 0.19040(18) -0.2489(2) 0.23244(17) 0.0428(10) Uani 1 1 d .
H125 H 0.2256 -0.2922 0.2531 0.051 Uiso 1 1 calc R
C126 C 0.18127(16) -0.1672(2) 0.26177(15) 0.0323(8) Uani 1 1 d .
H126 H 0.2109 -0.1562 0.3022 0.039 Uiso 1 1 calc R
C131 C 0.16783(14) -0.0078(2) 0.33869(12) 0.0222(6) Uani 1 1 d .
C132 C 0.14474(16) -0.0387(2) 0.37961(14) 0.0293(7) Uani 1 1 d .
H132 H 0.0997 -0.0503 0.3658 0.035 Uiso 1 1 calc R
C133 C 0.18560(17) -0.0527(2) 0.43965(14) 0.0340(8) Uani 1 1 d .
H133 H 0.1678 -0.0734 0.4658 0.041 Uiso 1 1 calc R
C134 C 0.25124(18) -0.0375(2) 0.46223(15) 0.0367(8) Uani 1 1 d .
H134 H 0.2789 -0.0479 0.5033 0.044 Uiso 1 1 calc R
C135 C 0.27555(15) -0.0064(2) 0.42320(13) 0.0334(7) Uani 1 1 d .
H135 H 0.3207 0.0046 0.4374 0.040 Uiso 1 1 calc R
C136 C 0.23452(14) 0.0087(2) 0.36345(13) 0.0299(7) Uani 1 1 d .
H136 H 0.2527 0.0314 0.3380 0.036 Uiso 1 1 calc R
C141 C 0.14410(14) 0.0955(2) 0.23825(14) 0.0206(7) Uani 1 1 d .
C142 C 0.14493(15) 0.0939(2) 0.18221(14) 0.0265(7) Uani 1 1 d .
H142 H 0.1334 0.0345 0.1597 0.032 Uiso 1 1 calc R
C143 C 0.16189(16) 0.1751(2) 0.15803(15) 0.0325(8) Uani 1 1 d .
H143 H 0.1624 0.1700 0.1202 0.039 Uiso 1 1 calc R
C144 C 0.17797(15) 0.2631(2) 0.18886(15) 0.0300(8) Uani 1 1 d .
H144 H 0.1891 0.3190 0.1724 0.036 Uiso 1 1 calc R
C145 C 0.17751(15) 0.2682(2) 0.24403(15) 0.0277(7) Uani 1 1 d .
H145 H 0.1883 0.3283 0.2657 0.033 Uiso 1 1 calc R
C146 C 0.16140(14) 0.1863(2) 0.26821(14) 0.0241(7) Uani 1 1 d .
H146 H 0.1621 0.1919 0.3065 0.029 Uiso 1 1 calc R
B2 B 0.37717(15) 0.4888(2) 0.16810(14) 0.0219(7) Uani 1 1 d .
C211 C 0.36504(15) 0.5877(2) 0.12620(13) 0.0236(7) Uani 1 1 d .
C212 C 0.31603(15) 0.6565(2) 0.11556(14) 0.0284(7) Uani 1 1 d .
H212 H 0.2876 0.6461 0.1336 0.034 Uiso 1 1 calc R
C213 C 0.30669(17) 0.7397(2) 0.07978(15) 0.0351(8) Uani 1 1 d .
H213 H 0.2726 0.7843 0.0741 0.042 Uiso 1 1 calc R
C214 C 0.34673(18) 0.7574(2) 0.05269(15) 0.0376(9) Uani 1 1 d .
H214 H 0.3406 0.8139 0.0283 0.045 Uiso 1 1 calc R
C215 C 0.39583(17) 0.6915(2) 0.06174(15) 0.0336(8) Uani 1 1 d .
H215 H 0.4235 0.7021 0.0430 0.040 Uiso 1 1 calc R
C216 C 0.40507(15) 0.6096(2) 0.09807(14) 0.0279(7) Uani 1 1 d .
H216 H 0.4400 0.5665 0.1042 0.033 Uiso 1 1 calc R
C221 C 0.35531(14) 0.3869(2) 0.12826(14) 0.0232(7) Uani 1 1 d .
C222 C 0.36572(15) 0.3717(2) 0.07705(14) 0.0303(7) Uani 1 1 d .
H222 H 0.3814 0.4249 0.0622 0.036 Uiso 1 1 calc R
C223 C 0.35391(16) 0.2818(3) 0.04753(16) 0.0372(9) Uani 1 1 d .
H223 H 0.3621 0.2744 0.0135 0.045 Uiso 1 1 calc R
C224 C 0.33025(16) 0.2027(2) 0.06736(16) 0.0373(9) Uani 1 1 d .
H224 H 0.3229 0.1407 0.0477 0.045 Uiso 1 1 calc R
C225 C 0.31760(15) 0.2158(2) 0.11618(15) 0.0332(8) Uani 1 1 d .
H225 H 0.3003 0.1630 0.1297 0.040 Uiso 1 1 calc R
C226 C 0.33001(15) 0.3058(2) 0.14569(14) 0.0281(7) Uani 1 1 d .
H226 H 0.3209 0.3126 0.1792 0.034 Uiso 1 1 calc R
C231 C 0.45454(14) 0.4816(2) 0.21520(13) 0.0248(7) Uani 1 1 d .
C232 C 0.49131(16) 0.5659(3) 0.24043(15) 0.0336(8) Uani 1 1 d .
H232 H 0.4739 0.6283 0.2239 0.040 Uiso 1 1 calc R
C233 C 0.55213(17) 0.5624(3) 0.28855(16) 0.0418(9) Uani 1 1 d .
H233 H 0.5752 0.6217 0.3045 0.050 Uiso 1 1 calc R
C234 C 0.57892(16) 0.4734(3) 0.31306(15) 0.0415(9) Uani 1 1 d .
H234 H 0.6198 0.4711 0.3469 0.050 Uiso 1 1 calc R
C235 C 0.54610(16) 0.3867(3) 0.28831(15) 0.0368(8) Uani 1 1 d .
H235 H 0.5648 0.3246 0.3041 0.044 Uiso 1 1 calc R
C236 C 0.48509(15) 0.3923(2) 0.23977(14) 0.0279(7) Uani 1 1 d .
H236 H 0.4633 0.3326 0.2226 0.034 Uiso 1 1 calc R
C241 C 0.33719(13) 0.4993(2) 0.20899(12) 0.0215(6) Uani 1 1 d .
C242 C 0.36621(14) 0.51552(19) 0.27032(13) 0.0235(6) Uani 1 1 d .
H242 H 0.4120 0.5212 0.2903 0.028 Uiso 1 1 calc R
C243 C 0.33133(16) 0.5238(2) 0.30371(14) 0.0282(7) Uani 1 1 d .
H243 H 0.3535 0.5340 0.3456 0.034 Uiso 1 1 calc R
C244 C 0.26463(16) 0.5174(2) 0.27646(15) 0.0307(7) Uani 1 1 d .
H244 H 0.2407 0.5231 0.2993 0.037 Uiso 1 1 calc R
C245 C 0.23312(15) 0.5026(2) 0.21513(14) 0.0291(7) Uani 1 1 d .
H245 H 0.1872 0.4987 0.1955 0.035 Uiso 1 1 calc R
C246 C 0.26885(14) 0.4936(2) 0.18268(13) 0.0247(6) Uani 1 1 d .
H246 H 0.2464 0.4830 0.1408 0.030 Uiso 1 1 calc R
N1S N 0.1979(2) 0.9834(3) 0.06215(17) 0.0820(13) Uani 1 1 d .
C1S C 0.2244(2) 0.9628(3) 0.11030(19) 0.0496(10) Uani 1 1 d .
C2S C 0.2584(2) 0.9351(3) 0.17238(18) 0.0568(11) Uani 1 1 d .
H1S H 0.2917 0.8862 0.1771 0.085 Uiso 1 1 calc R
H2S H 0.2277 0.9068 0.1858 0.085 Uiso 1 1 calc R
H3S H 0.2788 0.9934 0.1964 0.085 Uiso 1 1 calc R
N2S N 0.2521(5) 0.9797(8) -0.0693(6) 0.124(3) Uani 0.50 1 d P
C3S C 0.2380(6) 0.9025(11) -0.0888(7) 0.124(3) Uani 0.50 1 d P
C4S C 0.2229(5) 0.8076(8) -0.1087(5) 0.082(3) Uani 0.50 1 d P
H4S H 0.2400 0.7624 -0.0746 0.123 Uiso 0.50 1 calc PR
H5S H 0.2423 0.7921 -0.1359 0.123 Uiso 0.50 1 calc PR
H6S H 0.1758 0.8004 -0.1299 0.123 Uiso 0.50 1 calc PR
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'
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
C13 Rh1 C6 90.65(14) . .
C13 Rh1 C1 88.18(13) . .
C6 Rh1 C1 177.46(12) . .
C13 Rh1 C8 177.64(12) . .
C6 Rh1 C8 88.92(13) . .
C1 Rh1 C8 92.16(12) . .
C1 N1 C2 179.1(3) . .
C6 N2 C7 174.7(3) . .
N3 C9 C10 114.1(3) . .
C13 N4 C14 178.3(4) . .
N1 C1 Rh1 176.3(3) . .
N1 C2 C3 114.0(3) . .
C5 C3 C4 110.7(3) . .
C5 C3 C7 111.2(3) . 3_565
C4 C3 C7 106.4(3) . 3_565
C5 C3 C2 110.2(3) . .
C4 C3 C2 105.7(3) . .
C7 C3 C2 112.3(3) 3_565 .
N2 C6 Rh1 175.3(3) . .
N2 C7 C3 112.8(3) . 3_565
N3 C8 Rh1 176.3(3) . .
C8 N3 C9 176.3(3) . .
C12 C10 C9 110.5(3) . .
C12 C10 C14 111.2(3) . 3_565
C9 C10 C14 112.4(3) . 3_565
C12 C10 C11 110.7(3) . .
C9 C10 C11 105.7(3) . .
C14 C10 C11 106.2(3) 3_565 .
N4 C13 Rh1 174.8(3) . .
N4 C14 C10 113.9(3) . 3_565
C15 Rh2 C20 177.40(13) . 3_666
C15 Rh2 C26 88.00(12) . .
C20 Rh2 C26 90.10(12) 3_666 .
C15 Rh2 C22 91.08(12) . .
C20 Rh2 C22 90.77(12) 3_666 .
C26 Rh2 C22 177.87(13) . .
C15 N5 C16 178.0(3) . .
C20 N6 C21 175.1(3) . .
C22 N7 C23 174.0(3) . .
C26 N8 C28 178.9(3) . .
N5 C15 Rh2 174.0(3) . .
N5 C16 C17 113.1(3) . .
C21 C17 C18 110.1(3) . .
C21 C17 C16 113.5(3) . .
C18 C17 C16 110.9(3) . .
C21 C17 C19 106.0(3) . .
C18 C17 C19 109.8(3) . .
C16 C17 C19 106.4(3) . .
N6 C20 Rh2 176.5(3) . 3_666
N6 C21 C17 114.9(3) . .
N7 C22 Rh2 175.1(3) . .
N7 C23 C24 114.1(3) . .
C27 C24 C25 110.7(2) . .
C27 C24 C23 110.5(3) . .
C25 C24 C23 106.5(2) . .
C27 C24 C28 111.0(3) . 3_666
C25 C24 C28 105.3(2) . 3_666
C23 C24 C28 112.6(2) . 3_666
N8 C26 Rh2 175.6(3) . .
N8 C28 C24 114.3(3) . 3_666
C121 B1 C111 110.5(2) . .
C121 B1 C141 108.9(2) . .
C111 B1 C141 110.4(2) . .
C121 B1 C131 108.2(2) . .
C111 B1 C131 108.7(2) . .
C141 B1 C131 110.1(2) . .
C112 C111 C116 114.9(3) . .
C112 C111 B1 123.3(3) . .
C116 C111 B1 121.6(3) . .
C113 C112 C111 123.1(3) . .
C114 C113 C112 119.7(3) . .
C113 C114 C115 119.5(3) . .
C116 C115 C114 119.5(3) . .
C115 C116 C111 123.4(3) . .
C126 C121 C122 114.9(3) . .
C126 C121 B1 123.9(3) . .
C122 C121 B1 121.1(3) . .
C123 C122 C121 123.1(3) . .
C124 C123 C122 120.2(3) . .
C125 C124 C123 118.6(3) . .
C124 C125 C126 120.4(3) . .
C121 C126 C125 122.8(3) . .
C136 C131 C132 114.6(3) . .
C136 C131 B1 121.9(2) . .
C132 C131 B1 123.3(3) . .
C133 C132 C131 122.1(3) . .
C134 C133 C132 121.6(3) . .
C133 C134 C135 117.8(3) . .
C134 C135 C136 120.4(3) . .
C135 C136 C131 123.4(3) . .
C142 C141 C146 114.7(3) . .
C142 C141 B1 123.3(3) . .
C146 C141 B1 122.0(3) . .
C143 C142 C141 123.1(3) . .
C144 C143 C142 120.2(3) . .
C145 C144 C143 118.7(3) . .
C144 C145 C146 120.7(3) . .
C145 C146 C141 122.6(3) . .
C211 B2 C241 109.6(2) . .
C211 B2 C221 112.4(2) . .
C241 B2 C221 109.8(2) . .
C211 B2 C231 109.3(2) . .
C241 B2 C231 106.5(2) . .
C221 B2 C231 109.2(2) . .
C212 C211 C216 114.3(3) . .
C212 C211 B2 124.4(3) . .
C216 C211 B2 121.4(3) . .
C211 C212 C213 123.3(3) . .
C214 C213 C212 120.3(3) . .
C213 C214 C215 118.6(3) . .
C214 C215 C216 120.5(3) . .
C215 C216 C211 123.0(3) . .
C226 C221 C222 115.0(3) . .
C226 C221 B2 122.2(3) . .
C222 C221 B2 122.6(3) . .
C223 C222 C221 122.4(3) . .
C224 C223 C222 120.5(3) . .
C225 C224 C223 118.6(3) . .
C224 C225 C226 120.4(3) . .
C225 C226 C221 123.0(3) . .
C232 C231 C236 115.1(3) . .
C232 C231 B2 121.5(3) . .
C236 C231 B2 122.7(3) . .
C233 C232 C231 122.9(3) . .
C234 C233 C232 120.0(3) . .
C233 C234 C235 119.9(3) . .
C234 C235 C236 118.9(3) . .
C235 C236 C231 123.1(3) . .
C242 C241 C246 114.8(3) . .
C242 C241 B2 124.2(2) . .
C246 C241 B2 120.9(2) . .
C243 C242 C241 123.0(3) . .
C244 C243 C242 120.5(3) . .
C243 C244 C245 118.9(3) . .
C246 C245 C244 119.8(3) . .
C245 C246 C241 123.0(3) . .
N1S C1S C2S 179.3(5) . .
N2S C3S C4S 176(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C13 1.965(3) .
Rh1 C6 1.966(3) .
Rh1 C1 1.977(3) .
Rh1 C8 1.982(3) .
N1 C1 1.148(4) .
N1 C2 1.444(4) .
N2 C6 1.152(4) .
N2 C7 1.446(4) .
C9 N3 1.449(4) .
C9 C10 1.532(5) .
N4 C13 1.150(4) .
N4 C14 1.437(4) .
C2 C3 1.540(4) .
C3 C5 1.522(5) .
C3 C4 1.535(4) .
C3 C7 1.540(4) 3_565
C8 N3 1.145(4) .
C10 C12 1.512(5) .
C10 C14 1.542(4) 3_565
C10 C11 1.543(5) .
Rh2 C15 1.964(3) .
Rh2 C20 1.969(3) 3_666
Rh2 C26 1.971(3) .
Rh2 C22 1.977(3) .
N5 C15 1.155(4) .
N5 C16 1.445(4) .
N6 C20 1.148(4) .
N6 C21 1.447(4) .
N7 C22 1.157(4) .
N7 C23 1.443(4) .
N8 C26 1.152(4) .
N8 C28 1.440(4) .
C16 C17 1.534(5) .
C17 C21 1.524(5) .
C17 C18 1.530(4) .
C17 C19 1.540(4) .
C23 C24 1.540(4) .
C24 C27 1.522(4) .
C24 C25 1.539(4) .
C24 C28 1.541(4) 3_666
B1 C121 1.648(4) .
B1 C111 1.649(4) .
B1 C141 1.650(4) .
B1 C131 1.653(4) .
C111 C112 1.395(4) .
C111 C116 1.406(4) .
C112 C113 1.393(4) .
C113 C114 1.381(5) .
C114 C115 1.388(5) .
C115 C116 1.383(5) .
C121 C126 1.392(4) .
C121 C122 1.404(4) .
C122 C123 1.383(4) .
C123 C124 1.382(4) .
C124 C125 1.382(5) .
C125 C126 1.393(4) .
C131 C136 1.397(4) .
C131 C132 1.402(4) .
C132 C133 1.388(4) .
C133 C134 1.376(5) .
C134 C135 1.381(4) .
C135 C136 1.385(4) .
C141 C142 1.404(4) .
C141 C146 1.406(4) .
C142 C143 1.391(4) .
C143 C144 1.380(4) .
C144 C145 1.380(4) .
C145 C146 1.389(4) .
B2 C211 1.647(4) .
B2 C241 1.648(4) .
B2 C221 1.649(4) .
B2 C231 1.650(4) .
C211 C212 1.396(4) .
C211 C216 1.410(4) .
C212 C213 1.397(4) .
C213 C214 1.378(5) .
C214 C215 1.380(5) .
C215 C216 1.389(4) .
C221 C226 1.399(4) .
C221 C222 1.411(4) .
C222 C223 1.389(4) .
C223 C224 1.389(5) .
C224 C225 1.379(5) .
C225 C226 1.390(4) .
C231 C232 1.398(4) .
C231 C236 1.402(4) .
C232 C233 1.388(5) .
C233 C234 1.373(5) .
C234 C235 1.389(5) .
C235 C236 1.397(4) .
C241 C242 1.391(4) .
C241 C246 1.415(4) .
C242 C243 1.388(4) .
C243 C244 1.381(4) .
C244 C245 1.390(4) .
C245 C246 1.386(4) .
N1S C1S 1.118(5) .
C1S C2S 1.445(5) .
N2S C3S 1.140(14) .
C3S C4S 1.369(14) .
