#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312282.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_4312282
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Xiaoping Wang'
'Rongmin Yu'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Chiral Organometallic Triangles with Rh-Rh Bonds. 1. Compounds Prepared
 from Racemic cis-Rh2(C6H4PPh2)2(OAc)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8394
_journal_page_last               8403
_journal_paper_doi               10.1021/ic0492183
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'Rh2(PC18H14)2(CH3CN)6, 2(BF4), 0.5(H2O)'
_chemical_formula_sum            'C48 H47 B2 F8 N6 O0.5 P2 Rh2'
_chemical_formula_weight         1157.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 119.236(2)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            8
_cell_length_a                   22.212(3)
_cell_length_b                   23.185(3)
_cell_length_c                   22.209(3)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.53
_cell_volume                     9980(2)
_computing_cell_refinement       SANIT
_computing_data_collection       SMART
_computing_data_reduction        SANIT
_computing_molecular_graphics    'SHELXTL(Siemens 1996)'
_computing_publication_material  SIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25681
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0537
_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)+(0.0303P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                5272
_reflns_number_total             8818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492183si20040616_125921_2.cif
_cod_data_source_block           cmpd1
_cod_original_cell_volume        9981(2)
_cod_original_formula_sum        'C48 H47 B2 F8 N6 O0.50 P2 Rh2'
_cod_database_code               4312282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.45041(2) 0.142999(18) 0.68455(2) 0.02531(13) Uani 1 1 d . . .
B1 B 0.1427(6) 0.1375(5) 0.5023(5) 0.064(3) Uani 1 1 d . . .
F1 F 0.1159(3) 0.1737(3) 0.4472(3) 0.120(2) Uani 1 1 d . . .
F2 F 0.1767(3) 0.0929(2) 0.4918(3) 0.0992(18) Uani 1 1 d . . .
F3 F 0.0903(3) 0.1170(2) 0.5126(3) 0.1017(18) Uani 1 1 d . . .
F4 F 0.1884(3) 0.1685(2) 0.5601(3) 0.0902(16) Uani 1 1 d . . .
P1 P 0.52369(8) 0.08819(6) 0.66834(8) 0.0252(4) Uani 1 1 d . . .
C1 C 0.4791(3) 0.0346(2) 0.5991(3) 0.0279(14) Uani 1 1 d D . .
C2 C 0.4693(3) -0.0211(2) 0.6150(3) 0.0391(16) Uani 1 1 d D . .
H2A H 0.4885 -0.0327 0.6607 0.047 Uiso 1 1 calc R . .
C3 C 0.4307(4) -0.0593(2) 0.5621(4) 0.050(2) Uani 1 1 d D . .
H3A H 0.4243 -0.0968 0.5725 0.060 Uiso 1 1 calc R . .
C4 C 0.4018(4) -0.0423(3) 0.4944(3) 0.052(2) Uani 1 1 d D . .
H4A H 0.3759 -0.0683 0.4592 0.063 Uiso 1 1 calc R . .
C5 C 0.4110(4) 0.0126(3) 0.4787(3) 0.0497(19) Uani 1 1 d D . .
H5A H 0.3908 0.0243 0.4328 0.060 Uiso 1 1 calc R . .
C6 C 0.4500(3) 0.0507(2) 0.5303(3) 0.0367(16) Uani 1 1 d D . .
H6A H 0.4571 0.0878 0.5191 0.044 Uiso 1 1 calc R . .
C7 C 0.5794(4) 0.1262(2) 0.6415(3) 0.0319(15) Uani 1 1 d . . .
C8 C 0.5501(4) 0.1676(3) 0.5887(4) 0.0414(17) Uani 1 1 d . . .
H8A H 0.5031 0.1754 0.5679 0.050 Uiso 1 1 calc R . .
C9 C 0.5914(4) 0.1972(3) 0.5675(4) 0.052(2) Uani 1 1 d . . .
H9A H 0.5717 0.2251 0.5332 0.063 Uiso 1 1 calc R . .
C10 C 0.6596(4) 0.1857(3) 0.5961(4) 0.0459(18) Uani 1 1 d . . .
H10A H 0.6864 0.2052 0.5810 0.055 Uiso 1 1 calc R . .
C11 C 0.6895(4) 0.1448(3) 0.6480(3) 0.0398(16) Uani 1 1 d . . .
H11A H 0.7365 0.1371 0.6682 0.048 Uiso 1 1 calc R . .
C12 C 0.6493(3) 0.1156(2) 0.6698(3) 0.0324(15) Uani 1 1 d . . .
H12A H 0.6698 0.0881 0.7045 0.039 Uiso 1 1 calc R . .
C13 C 0.5823(3) 0.0479(2) 0.7430(3) 0.0268(14) Uani 1 1 d . . .
C14 C 0.6188(3) -0.0002(2) 0.7389(3) 0.0329(15) Uani 1 1 d . . .
H14A H 0.6110 -0.0130 0.6960 0.039 Uiso 1 1 calc R . .
C15 C 0.6657(3) -0.0286(2) 0.7973(4) 0.0356(16) Uani 1 1 d . . .
H15A H 0.6888 -0.0610 0.7944 0.043 Uiso 1 1 calc R . .
C16 C 0.6779(3) -0.0078(2) 0.8611(3) 0.0361(16) Uani 1 1 d . . .
H16A H 0.7100 -0.0262 0.9012 0.043 Uiso 1 1 calc R . .
C17 C 0.6434(3) 0.0394(2) 0.8658(3) 0.0316(15) Uani 1 1 d . . .
H17A H 0.6531 0.0523 0.9092 0.038 Uiso 1 1 calc R . .
C18 C 0.5937(3) 0.0692(2) 0.8072(3) 0.0270(14) Uani 1 1 d . . .
C19 C 0.5130(4) 0.2639(3) 0.6663(4) 0.054(2) Uani 1 1 d . . .
C20 C 0.5449(5) 0.3145(3) 0.6519(6) 0.106(4) Uani 1 1 d . . .
H20A H 0.5811 0.3018 0.6433 0.159 Uiso 1 1 calc R . .
H20B H 0.5637 0.3399 0.6911 0.159 Uiso 1 1 calc R . .
H20C H 0.5105 0.3347 0.6122 0.159 Uiso 1 1 calc R . .
C21 C 0.3346(4) 0.2111(2) 0.7056(3) 0.0346(16) Uani 1 1 d . . .
C22 C 0.2784(4) 0.2416(3) 0.7088(4) 0.051(2) Uani 1 1 d . . .
H22A H 0.2812 0.2347 0.7527 0.077 Uiso 1 1 calc R . .
H22B H 0.2349 0.2279 0.6726 0.077 Uiso 1 1 calc R . .
H22C H 0.2823 0.2823 0.7031 0.077 Uiso 1 1 calc R . .
C23 C 0.3276(4) 0.1682(3) 0.5257(4) 0.0445(18) Uani 1 1 d . . .
C24 C 0.2682(5) 0.1841(4) 0.4586(4) 0.083(3) Uani 1 1 d . . .
H24A H 0.2604 0.1544 0.4255 0.125 Uiso 1 1 calc R . .
H24B H 0.2776 0.2198 0.4431 0.125 Uiso 1 1 calc R . .
H24C H 0.2279 0.1883 0.4637 0.125 Uiso 1 1 calc R . .
N1 N 0.4904(3) 0.2241(2) 0.6755(3) 0.0363(13) Uani 1 1 d . . .
N2 N 0.3783(3) 0.1885(2) 0.7038(3) 0.0327(12) Uani 1 1 d . . .
N3 N 0.3715(3) 0.1556(2) 0.5759(3) 0.0360(13) Uani 1 1 d . . .
Rh2 Rh -0.05206(3) 0.86443(2) 0.26344(3) 0.03139(15) Uani 1 1 d D . .
B2 B 0.1999(12) 0.9397(8) 0.7830(12) 0.080(4) Uani 0.286(8) 1 d PD A 1
F5 F 0.1565(14) 0.9400(7) 0.8070(16) 0.213(7) Uani 0.286(8) 1 d PD A 1
F6 F 0.166(2) 0.9499(19) 0.7165(14) 0.183(6) Uani 0.286(8) 1 d PD A 1
F7 F 0.247(2) 0.9797(13) 0.814(3) 0.178(5) Uani 0.286(8) 1 d PD A 1
F8 F 0.2297(14) 0.8890(10) 0.7944(16) 0.135(4) Uani 0.286(8) 1 d PD A 1
B2B B 0.2063(5) 0.9226(4) 0.7737(5) 0.080(4) Uani 0.714(8) 1 d PD A 2
F5B F 0.1996(6) 0.8950(5) 0.8216(5) 0.213(7) Uani 0.714(8) 1 d PD A 2
F6B F 0.1484(7) 0.9485(7) 0.7318(7) 0.183(6) Uani 0.714(8) 1 d PD A 2
F7B F 0.2555(8) 0.9609(6) 0.8023(8) 0.178(5) Uani 0.714(8) 1 d PD A 2
F8B F 0.2220(5) 0.8850(3) 0.7390(5) 0.135(4) Uani 0.714(8) 1 d PD A 2
P2A P 0.0194(3) 0.8136(2) 0.3573(2) 0.0340(12) Uani 0.669(7) 1 d PD B 1
C25A C 0.0852(5) 0.7757(4) 0.3486(5) 0.040(3) Uani 0.669(7) 1 d PD B 1
C26A C 0.0994(8) 0.7939(5) 0.2974(6) 0.029(4) Uani 0.669(7) 1 d PD . 1
C27A C 0.1517(12) 0.7650(9) 0.2923(12) 0.046(6) Uani 0.669(7) 1 d PD B 1
H27A H 0.1626 0.7763 0.2586 0.056 Uiso 0.669(7) 1 calc PR B 1
C28A C 0.1876(7) 0.7200(5) 0.3357(7) 0.062(5) Uani 0.669(7) 1 d PD B 1
H28A H 0.2217 0.7012 0.3304 0.074 Uiso 0.669(7) 1 calc PR B 1
C29A C 0.1735(6) 0.7028(5) 0.3864(7) 0.064(4) Uani 0.669(7) 1 d PD B 1
H29A H 0.1980 0.6726 0.4160 0.077 Uiso 0.669(7) 1 calc PR B 1
C30A C 0.1226(5) 0.7308(4) 0.3928(6) 0.049(3) Uani 0.669(7) 1 d PD B 1
H30A H 0.1129 0.7197 0.4274 0.059 Uiso 0.669(7) 1 calc PR B 1
C31A C 0.0647(5) 0.8562(5) 0.4382(5) 0.040(3) Uani 0.669(7) 1 d PD B 1
C32A C 0.0275(5) 0.8956(5) 0.4529(5) 0.052(3) Uani 0.669(7) 1 d PD B 1
H32A H -0.0188 0.9023 0.4216 0.062 Uiso 0.669(7) 1 calc PR B 1
C33A C 0.0599(5) 0.9251(5) 0.5149(5) 0.065(3) Uani 0.669(7) 1 d PD B 1
H33A H 0.0352 0.9526 0.5246 0.078 Uiso 0.669(7) 1 calc PR B 1
C34A C 0.1277(5) 0.9148(5) 0.5625(5) 0.058(3) Uani 0.669(7) 1 d PD B 1
H34A H 0.1481 0.9336 0.6048 0.069 Uiso 0.669(7) 1 calc PR B 1
C35A C 0.1646(6) 0.8765(7) 0.5470(6) 0.076(5) Uani 0.669(7) 1 d PD B 1
H35A H 0.2113 0.8711 0.5776 0.091 Uiso 0.669(7) 1 calc PR B 1
C36A C 0.1333(5) 0.8459(4) 0.4864(5) 0.052(3) Uani 0.669(7) 1 d PD B 1
H36A H 0.1582 0.8182 0.4775 0.063 Uiso 0.669(7) 1 calc PR B 1
C37A C -0.0253(9) 0.7560(5) 0.3797(7) 0.030(3) Uani 0.669(7) 1 d PD B 1
C38A C -0.0354(8) 0.7023(5) 0.3492(6) 0.045(4) Uani 0.669(7) 1 d PD B 1
H38A H -0.0174 0.6942 0.3201 0.054 Uiso 0.669(7) 1 calc PR B 1
C39A C -0.0723(9) 0.6607(5) 0.3622(7) 0.057(5) Uani 0.669(7) 1 d PD B 1
H39A H -0.0782 0.6243 0.3425 0.069 Uiso 0.669(7) 1 calc PR B 1
C40A C -0.1004(8) 0.6726(6) 0.4038(6) 0.049(4) Uani 0.669(7) 1 d PD B 1
H40A H -0.1267 0.6449 0.4107 0.059 Uiso 0.669(7) 1 calc PR B 1
C41A C -0.0897(10) 0.7251(7) 0.4349(8) 0.050(4) Uani 0.669(7) 1 d PD B 1
H41A H -0.1067 0.7325 0.4649 0.060 Uiso 0.669(7) 1 calc PR B 1
C42A C -0.0539(10) 0.7671(6) 0.4222(7) 0.038(3) Uani 0.669(7) 1 d PD B 1
H42A H -0.0486 0.8033 0.4421 0.046 Uiso 0.669(7) 1 calc PR B 1
P2B P 0.0160(7) 0.7998(5) 0.3417(5) 0.0340(12) Uani 0.331(7) 1 d PD B 2
C25B C 0.0733(12) 0.7622(9) 0.3212(12) 0.040(3) Uani 0.331(7) 1 d PD B 2
C26B C 0.093(2) 0.7873(12) 0.2773(18) 0.029(4) Uani 0.331(7) 1 d PD . 2
C27B C 0.147(3) 0.7619(18) 0.271(3) 0.046(6) Uani 0.331(7) 1 d PD B 2
H27B H 0.1644 0.7805 0.2465 0.056 Uiso 0.331(7) 1 calc PR B 2
C28B C 0.1738(15) 0.7096(12) 0.3021(17) 0.062(5) Uani 0.331(7) 1 d PD B 2
H28B H 0.2086 0.6926 0.2965 0.074 Uiso 0.331(7) 1 calc PR B 2
C29B C 0.1496(13) 0.6827(9) 0.3407(14) 0.064(4) Uani 0.331(7) 1 d PD B 2
H29B H 0.1665 0.6466 0.3598 0.077 Uiso 0.331(7) 1 calc PR B 2
C30B C 0.1002(11) 0.7090(9) 0.3514(12) 0.049(3) Uani 0.331(7) 1 d PD B 2
H30B H 0.0847 0.6912 0.3788 0.059 Uiso 0.331(7) 1 calc PR B 2
C31B C 0.0697(10) 0.8335(12) 0.4267(11) 0.040(3) Uani 0.331(7) 1 d PD B 2
C32B C 0.1382(9) 0.8171(9) 0.4624(9) 0.052(3) Uani 0.331(7) 1 d PD B 2
H32B H 0.1564 0.7918 0.4430 0.062 Uiso 0.331(7) 1 calc PR B 2
C33B C 0.1792(9) 0.8397(11) 0.5280(9) 0.065(3) Uani 0.331(7) 1 d PD B 2
H33B H 0.2252 0.8288 0.5530 0.078 Uiso 0.331(7) 1 calc PR B 2
C34B C 0.1531(12) 0.8779(15) 0.5569(11) 0.058(3) Uani 0.331(7) 1 d PD B 2
H34B H 0.1814 0.8924 0.6010 0.069 Uiso 0.331(7) 1 calc PR B 2
C35B C 0.0857(12) 0.8944(12) 0.5209(12) 0.076(5) Uani 0.331(7) 1 d PD B 2
H35B H 0.0680 0.9203 0.5403 0.091 Uiso 0.331(7) 1 calc PR B 2
C36B C 0.0442(10) 0.8727(12) 0.4561(12) 0.052(3) Uani 0.331(7) 1 d PD B 2
H36B H -0.0016 0.8844 0.4313 0.063 Uiso 0.331(7) 1 calc PR B 2
C37B C -0.032(2) 0.7455(14) 0.3569(16) 0.030(3) Uani 0.331(7) 1 d PD B 2
C38B C -0.0524(17) 0.6952(12) 0.3190(13) 0.045(4) Uani 0.331(7) 1 d PD B 2
H38B H -0.0403 0.6876 0.2852 0.054 Uiso 0.331(7) 1 calc PR B 2
C39B C -0.092(2) 0.6561(11) 0.3321(17) 0.057(5) Uani 0.331(7) 1 d PD B 2
H39B H -0.1018 0.6202 0.3107 0.069 Uiso 0.331(7) 1 calc PR B 2
C40B C -0.1162(18) 0.6697(15) 0.3765(15) 0.049(4) Uani 0.331(7) 1 d PD B 2
H40B H -0.1448 0.6440 0.3828 0.059 Uiso 0.331(7) 1 calc PR B 2
C41B C -0.099(2) 0.7208(16) 0.4113(18) 0.050(4) Uani 0.331(7) 1 d PD B 2
H41B H -0.1143 0.7296 0.4421 0.060 Uiso 0.331(7) 1 calc PR B 2
C42B C -0.058(2) 0.7591(12) 0.4008(18) 0.038(3) Uani 0.331(7) 1 d PD B 2
H42B H -0.0471 0.7946 0.4233 0.046 Uiso 0.331(7) 1 calc PR B 2
C43 C 0.0010(5) 0.9897(4) 0.3304(5) 0.087(3) Uani 1 1 d D . .
C44A C 0.0196(17) 1.0412(10) 0.3780(15) 0.115(8) Uani 0.48(2) 1 d PD B 1
H44A H 0.0118 1.0320 0.4158 0.173 Uiso 0.48(2) 1 calc PR B 1
H44B H -0.0086 1.0735 0.3531 0.173 Uiso 0.48(2) 1 calc PR B 1
H44C H 0.0673 1.0507 0.3955 0.173 Uiso 0.48(2) 1 calc PR B 1
C44B C 0.0254(15) 1.0518(6) 0.3361(14) 0.115(8) Uani 0.52(2) 1 d PD B 2
H44D H 0.0331 1.0605 0.2982 0.173 Uiso 0.52(2) 1 calc PR B 2
H44E H 0.0676 1.0568 0.3788 0.173 Uiso 0.52(2) 1 calc PR B 2
H44F H -0.0092 1.0773 0.3351 0.173 Uiso 0.52(2) 1 calc PR B 2
C45 C -0.1605(4) 0.9393(3) 0.1301(4) 0.0446(18) Uani 1 1 d . . .
C46 C -0.2104(5) 0.9752(4) 0.0745(4) 0.088(3) Uani 1 1 d . B .
H46A H -0.2101 1.0133 0.0917 0.131 Uiso 1 1 calc R . .
H46B H -0.2556 0.9588 0.0565 0.131 Uiso 1 1 calc R . .
H46C H -0.1985 0.9774 0.0384 0.131 Uiso 1 1 calc R . .
C47 C -0.1617(4) 0.9019(3) 0.3143(4) 0.0420(17) Uani 1 1 d . . .
C48 C -0.2030(4) 0.9344(3) 0.3376(4) 0.060(2) Uani 1 1 d . B .
H48A H -0.2283 0.9640 0.3046 0.091 Uiso 1 1 calc R . .
H48B H -0.1732 0.9517 0.3815 0.091 Uiso 1 1 calc R . .
H48C H -0.2347 0.9088 0.3418 0.091 Uiso 1 1 calc R . .
N4 N -0.0145(3) 0.9451(2) 0.3102(3) 0.0442(14) Uani 1 1 d . B .
N5 N -0.1215(3) 0.9122(2) 0.1734(3) 0.0407(14) Uani 1 1 d . B .
N6 N -0.1299(3) 0.8784(2) 0.2958(3) 0.0428(15) Uani 1 1 d . B .
O1 O 0.0880(8) 0.8516(7) 0.8103(9) 0.164(7) Uani 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C18 Rh1 N2 87.44(19) 2_656 . ?
C18 Rh1 N1 175.6(2) 2_656 . ?
N2 Rh1 N1 88.32(18) . . ?
C18 Rh1 N3 92.9(2) 2_656 . ?
N2 Rh1 N3 83.11(19) . . ?
N1 Rh1 N3 85.64(19) . . ?
C18 Rh1 P1 87.55(15) 2_656 . ?
N2 Rh1 P1 174.74(13) . . ?
N1 Rh1 P1 96.72(14) . . ?
N3 Rh1 P1 98.74(13) . . ?
C18 Rh1 Rh1 94.61(18) 2_656 2_656 ?
N2 Rh1 Rh1 94.79(14) . 2_656 ?
N1 Rh1 Rh1 86.70(15) . 2_656 ?
N3 Rh1 Rh1 172.11(13) . 2_656 ?
P1 Rh1 Rh1 84.03(5) . 2_656 ?
F1 B1 F2 110.4(8) . . ?
F1 B1 F3 109.2(9) . . ?
F2 B1 F3 110.5(8) . . ?
F1 B1 F4 108.3(8) . . ?
F2 B1 F4 109.5(8) . . ?
F3 B1 F4 108.8(7) . . ?
C13 P1 C7 104.5(3) . . ?
C13 P1 C1 105.8(3) . . ?
C7 P1 C1 102.9(2) . . ?
C13 P1 Rh1 113.93(18) . . ?
C7 P1 Rh1 116.05(19) . . ?
C1 P1 Rh1 112.46(19) . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 P1 120.2(4) . . ?
C6 C1 P1 120.7(4) . . ?
C1 C2 C3 119.4(5) . . ?
C4 C3 C2 120.7(6) . . ?
C5 C4 C3 120.0(6) . . ?
C4 C5 C6 120.1(6) . . ?
C5 C6 C1 120.9(5) . . ?
C12 C7 C8 117.5(5) . . ?
C12 C7 P1 123.4(5) . . ?
C8 C7 P1 119.1(5) . . ?
C9 C8 C7 120.2(7) . . ?
C10 C9 C8 120.9(7) . . ?
C9 C10 C11 119.8(6) . . ?
C12 C11 C10 119.8(6) . . ?
C7 C12 C11 121.8(6) . . ?
C14 C13 C18 121.2(6) . . ?
C14 C13 P1 122.3(4) . . ?
C18 C13 P1 116.3(4) . . ?
C15 C14 C13 121.0(6) . . ?
C14 C15 C16 118.4(6) . . ?
C17 C16 C15 121.1(6) . . ?
C16 C17 C18 122.5(5) . . ?
C17 C18 C13 115.8(5) . . ?
C17 C18 Rh1 121.8(4) . 2_656 ?
C13 C18 Rh1 122.2(4) . 2_656 ?
N1 C19 C20 176.4(8) . . ?
N2 C21 C22 178.9(8) . . ?
N3 C23 C24 178.9(8) . . ?
C19 N1 Rh1 173.0(6) . . ?
C21 N2 Rh1 171.4(6) . . ?
C23 N3 Rh1 168.6(6) . . ?
C26B Rh2 C26A 12.0(13) 2 2 ?
C26B Rh2 N4 175.0(7) 2 . ?
C26A Rh2 N4 170.0(5) 2 . ?
C26B Rh2 N5 94.5(13) 2 . ?
C26A Rh2 N5 83.9(5) 2 . ?
N4 Rh2 N5 86.1(2) . . ?
C26B Rh2 N6 91.3(8) 2 . ?
C26A Rh2 N6 95.8(4) 2 . ?
N4 Rh2 N6 83.9(2) . . ?
N5 Rh2 N6 84.6(2) . . ?
C26B Rh2 P2B 74.9(13) 2 . ?
C26A Rh2 P2B 85.0(6) 2 . ?
N4 Rh2 P2B 105.0(4) . . ?
N5 Rh2 P2B 168.1(3) . . ?
N6 Rh2 P2B 100.7(4) . . ?
C26B Rh2 P2A 84.8(13) 2 . ?
C26A Rh2 P2A 95.5(5) 2 . ?
N4 Rh2 P2A 94.5(2) . . ?
N5 Rh2 P2A 179.2(2) . . ?
N6 Rh2 P2A 94.9(2) . . ?
P2B Rh2 P2A 11.5(3) . . ?
C26B Rh2 Rh2 98.7(8) 2 2 ?
C26A Rh2 Rh2 94.3(4) 2 2 ?
N4 Rh2 Rh2 86.08(14) . 2 ?
N5 Rh2 Rh2 95.72(13) . 2 ?
N6 Rh2 Rh2 169.92(15) . 2 ?
P2B Rh2 Rh2 80.9(4) . 2 ?
P2A Rh2 Rh2 84.85(17) . 2 ?
F7 B2 F5 109.7(7) . . ?
F7 B2 F6 109.5(7) . . ?
F5 B2 F6 109.3(7) . . ?
F7 B2 F8 109.7(7) . . ?
F5 B2 F8 109.2(7) . . ?
F6 B2 F8 109.5(7) . . ?
F7B B2B F6B 109.3(6) . . ?
F7B B2B F5B 109.6(6) . . ?
F6B B2B F5B 109.9(6) . . ?
F7B B2B F8B 109.7(6) . . ?
F6B B2B F8B 109.8(6) . . ?
F5B B2B F8B 108.6(6) . . ?
C25A P2A C31A 106.3(5) . . ?
C25A P2A C37A 104.2(6) . . ?
C31A P2A C37A 103.3(6) . . ?
C25A P2A Rh2 113.6(4) . . ?
C31A P2A Rh2 115.0(4) . . ?
C37A P2A Rh2 113.3(6) . . ?
C26A C25A C30A 120.7(7) . . ?
C26A C25A P2A 117.6(7) . . ?
C30A C25A P2A 121.7(7) . . ?
C25A C26A C27A 117.0(7) . . ?
C25A C26A Rh2 122.3(7) . 2 ?
C27A C26A Rh2 120.5(7) . 2 ?
C28A C27A C26A 121.8(7) . . ?
C29A C28A C27A 120.6(7) . . ?
C28A C29A C30A 118.6(7) . . ?
C29A C30A C25A 121.3(7) . . ?
C32A C31A C36A 119.4(8) . . ?
C32A C31A P2A 118.7(7) . . ?
C36A C31A P2A 121.7(7) . . ?
C31A C32A C33A 119.0(8) . . ?
C34A C33A C32A 121.4(8) . . ?
C35A C34A C33A 119.3(8) . . ?
C34A C35A C36A 120.4(8) . . ?
C35A C36A C31A 120.4(8) . . ?
C38A C37A C42A 118.7(7) . . ?
C38A C37A P2A 119.5(6) . . ?
C42A C37A P2A 121.6(7) . . ?
C37A C38A C39A 119.7(7) . . ?
C40A C39A C38A 120.8(8) . . ?
C41A C40A C39A 119.8(7) . . ?
C40A C41A C42A 120.3(7) . . ?
C41A C42A C37A 120.7(8) . . ?
C25B P2B C37B 105.5(15) . . ?
C25B P2B C31B 106.5(12) . . ?
C37B P2B C31B 104.6(16) . . ?
C25B P2B Rh2 115.3(8) . . ?
C37B P2B Rh2 112.6(16) . . ?
C31B P2B Rh2 111.5(10) . . ?
C26B C25B C30B 120.2(9) . . ?
C26B C25B P2B 119.3(14) . . ?
C30B C25B P2B 120.4(14) . . ?
C25B C26B C27B 118.0(10) . . ?
C25B C26B Rh2 117.5(15) . 2 ?
C27B C26B Rh2 123.8(15) . 2 ?
C28B C27B C26B 121.1(10) . . ?
C29B C28B C27B 120.1(10) . . ?
C28B C29B C30B 119.8(10) . . ?
C29B C30B C25B 120.2(9) . . ?
C32B C31B C36B 119.9(10) . . ?
C32B C31B P2B 116.9(13) . . ?
C36B C31B P2B 123.2(13) . . ?
C31B C32B C33B 118.2(10) . . ?
C34B C33B C32B 121.5(10) . . ?
C35B C34B C33B 120.0(10) . . ?
C34B C35B C36B 119.7(10) . . ?
C35B C36B C31B 120.8(10) . . ?
C38B C37B C42B 119.2(10) . . ?
C38B C37B P2B 122.5(15) . . ?
C42B C37B P2B 117.4(17) . . ?
C37B C38B C39B 118.9(10) . . ?
C40B C39B C38B 120.7(10) . . ?
C41B C40B C39B 120.2(10) . . ?
C40B C41B C42B 119.9(10) . . ?
C41B C42B C37B 120.6(10) . . ?
N4 C43 C44A 160.1(18) . . ?
N4 C43 C44B 160.1(14) . . ?
N5 C45 C46 179.0(11) . . ?
N6 C47 C48 178.1(7) . . ?
C43 N4 Rh2 174.4(7) . . ?
C45 N5 Rh2 173.2(5) . . ?
C47 N6 Rh2 158.8(5) . . ?
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 C18 2.024(5) 2_656 ?
Rh1 N2 2.127(5) . ?
Rh1 N1 2.131(5) . ?
Rh1 N3 2.202(6) . ?
Rh1 P1 2.2284(15) . ?
Rh1 Rh1 2.6550(10) 2_656 ?
B1 F1 1.359(11) . ?
B1 F2 1.365(11) . ?
B1 F3 1.375(10) . ?
B1 F4 1.386(11) . ?
P1 C13 1.791(6) . ?
P1 C7 1.839(6) . ?
P1 C1 1.843(5) . ?
C1 C2 1.384(6) . ?
C1 C6 1.389(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.373(7) . ?
C4 C5 1.362(7) . ?
C5 C6 1.368(7) . ?
C7 C12 1.383(9) . ?
C7 C8 1.405(9) . ?
C8 C9 1.400(8) . ?
C9 C10 1.353(10) . ?
C10 C11 1.386(9) . ?
C11 C12 1.385(8) . ?
C13 C14 1.408(7) . ?
C13 C18 1.409(8) . ?
C14 C15 1.371(9) . ?
C15 C16 1.393(8) . ?
C16 C17 1.368(8) . ?
C17 C18 1.409(8) . ?
C18 Rh1 2.024(5) 2_656 ?
C19 N1 1.115(7) . ?
C19 C20 1.485(10) . ?
C21 N2 1.123(7) . ?
C21 C22 1.466(9) . ?
C23 N3 1.104(8) . ?
C23 C24 1.474(11) . ?
Rh2 C26B 2.009(19) 2 ?
Rh2 C26A 2.054(10) 2 ?
Rh2 N4 2.104(6) . ?
Rh2 N5 2.142(6) . ?
Rh2 N6 2.196(5) . ?
Rh2 P2B 2.232(7) . ?
Rh2 P2A 2.242(3) . ?
Rh2 Rh2 2.6559(9) 2 ?
B2 F7 1.308(8) . ?
B2 F5 1.310(8) . ?
B2 F6 1.310(8) . ?
B2 F8 1.312(7) . ?
B2B F7B 1.307(7) . ?
B2B F6B 1.308(7) . ?
B2B F5B 1.311(7) . ?
B2B F8B 1.317(7) . ?
P2A C25A 1.795(8) . ?
P2A C31A 1.857(10) . ?
P2A C37A 1.871(13) . ?
C25A C26A 1.385(7) . ?
C25A C30A 1.393(7) . ?
C26A C27A 1.392(7) . ?
C26A Rh2 2.054(10) 2 ?
C27A C28A 1.380(8) . ?
C28A C29A 1.369(8) . ?
C29A C30A 1.371(8) . ?
C31A C32A 1.374(8) . ?
C31A C36A 1.390(8) . ?
C32A C33A 1.384(8) . ?
C33A C34A 1.374(8) . ?
C34A C35A 1.361(8) . ?
C35A C36A 1.373(8) . ?
C37A C38A 1.381(8) . ?
C37A C42A 1.394(7) . ?
C38A C39A 1.386(7) . ?
C39A C40A 1.370(8) . ?
C40A C41A 1.363(8) . ?
C41A C42A 1.371(7) . ?
P2B C25B 1.775(14) . ?
P2B C37B 1.78(3) . ?
P2B C31B 1.844(18) . ?
C25B C26B 1.380(8) . ?
C25B C30B 1.393(8) . ?
C26B C27B 1.389(8) . ?
C26B Rh2 2.009(19) 2 ?
C27B C28B 1.377(9) . ?
C28B C29B 1.366(9) . ?
C29B C30B 1.373(9) . ?
C31B C32B 1.381(9) . ?
C31B C36B 1.391(9) . ?
C32B C33B 1.389(9) . ?
C33B C34B 1.377(9) . ?
C34B C35B 1.362(9) . ?
C35B C36B 1.372(9) . ?
C37B C38B 1.380(9) . ?
C37B C42B 1.393(8) . ?
C38B C39B 1.386(8) . ?
C39B C40B 1.373(9) . ?
C40B C41B 1.363(9) . ?
C41B C42B 1.371(8) . ?
C43 N4 1.114(8) . ?
C43 C44A 1.512(12) . ?
C43 C44B 1.520(13) . ?
C45 N5 1.121(8) . ?
C45 C46 1.453(10) . ?
C47 N6 1.119(7) . ?
C47 C48 1.462(8) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Rh1 Rh1 P1 -110.03(8) . . 2_656 2_656 ?
P1 Rh1 Rh1 C18 -22.98(15) . . 2_656 . ?
C18 Rh1 Rh1 C18 64.1(3) 2_656 . 2_656 . ?
P2A Rh2 Rh2 P2A 116.2(3) . . 2 2 ?
P2A Rh2 Rh2 C26A 21.1(5) . . 2 . ?
C26A Rh2 Rh2 C26A -74.0(9) 2 . 2 . ?
P2B Rh2 Rh2 P2B 94.4(7) . . 2 2 ?
P2B Rh2 Rh2 C26B 21.4(13) . . 2 . ?
C26B Rh2 Rh2 C26B -52(2) 2 . 2 . ?
N1 Rh1 Rh1 N2 -32.29(19) . . 2_656 2_656 ?
N2 Rh1 Rh1 N1 -32.29(19) . . 2_656 2_656 ?
N5 Rh2 Rh2 N4 31.7(2) . . 2 2 ?
N4 Rh2 Rh2 N5 31.7(2) . . 2 2 ?
