#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/72/2237234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237234
loop_
_publ_author_name
'Shrestha, Sumi'
'Bhadbhade, Mohan'
'Gimbert-Suriñach, Carolina'
'Colbran, Stephen B.'
_publ_section_title
;
 A dimer of bis(N-heterocyclic carbene)rhodium(I) centres spanned by a
 dibenzo-18-crown-6 bridge from synchrotron radiation
;
_journal_coeditor_code           TK5170
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m47
_journal_page_last               m48
_journal_paper_doi               10.1107/S160053681204901X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Rh2 (C8 H12)2 (C40 H42 N8 O6)] (P F6)2, 1.5C2 H3 N, 2H2 O'
_chemical_formula_moiety
'C56 H66 N8 O6 Rh2 2+, 2(F6 P -), 1.5(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C59 H74.5 F12 N9.5 O8 P2 Rh2'
_chemical_formula_weight         1540.55
_chemical_name_common
;
[(L){Rh(COD)}₂][PF₆]₂ (L = bis{4,5-bis(1-methylene-3-
methylimidazolidene)}benzo-18-crown-6; COD = 1,5-cyclooctadiene)
;
_chemical_name_systematic
;
(μ-3,3',3'',3'''-{[2,5,8,15,18,21-
Hexaoxatricyclo[20.4.0.0^9,14^]hexacosa-1(22),9,11,13,23,25-hexaene-
11,12,24,25-tetrayl]tetrakis(methylene)}tetrakis(1-methyl-1H-imidazol-
2-yl))bis[(η⁴-cycloocta-1,4-diene)rhodium(I)] bis(hexafluoridophosphate)
acetonitrile sesquisolvate dihydrate
;
_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                104.69(3)
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                109.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.510(2)
_cell_length_b                   15.630(3)
_cell_length_c                   23.280(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_cell_volume                     3468.9(15)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection
'BLU-ICE (McPhillips et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         11473
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0509
_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)+(0.1000P)²+0.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                9939
_reflns_number_total             11473
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk5170.cif
_cod_data_source_block           I
_cod_original_cell_volume        3468.9(12)
_cod_database_code               2237234
_cod_database_fobs_code          2237234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.60101(3) 1.202962(19) -0.134418(12) 0.02157(12) Uani d . 1 1 . .
C C1C 0.6876(5) 1.1042(3) -0.1908(2) 0.0417(11) Uani d . 1 1 . .
H H1C 0.7331 1.1033 -0.1568 0.050 Uiso calc R 1 1 . .
C C2C 0.7299(5) 1.1861(3) -0.20809(17) 0.0353(10) Uani d . 1 1 . .
H H2C 0.8030 1.2361 -0.1854 0.042 Uiso calc R 1 1 . .
C C3C 0.6669(7) 1.2010(6) -0.2608(3) 0.074(2) Uani d . 1 1 . .
H H3C 0.7160 1.2101 -0.2933 0.089 Uiso calc R 1 1 . .
C C4C 0.5322(6) 1.2011(6) -0.2610(3) 0.074(2) Uani d . 1 1 . .
H H4C 0.4918 1.2102 -0.2935 0.089 Uiso calc R 1 1 . .
C C5C 0.4553(4) 1.1865(3) -0.20789(17) 0.0332(9) Uani d . 1 1 . .
H H5C 0.4334 1.2367 -0.1848 0.040 Uiso calc R 1 1 . .
C C6C 0.4158(5) 1.1050(3) -0.1915(2) 0.0417(11) Uani d . 1 1 . .
H H6C 0.3685 1.1038 -0.1578 0.050 Uiso calc R 1 1 . .
C C7C 0.4411(7) 1.0166(4) -0.2224(4) 0.085(2) Uani d . 1 1 . .
H H7C 0.3691 0.9625 -0.2416 0.102 Uiso calc R 1 1 . .
C C8C 0.5743(7) 1.0162(4) -0.2224(4) 0.087(2) Uani d . 1 1 . .
H H8C 0.5918 0.9620 -0.2417 0.104 Uiso calc R 1 1 . .
N N1B 0.7968(3) 1.2112(2) -0.03429(14) 0.0281(7) Uani d . 1 1 . .
N N2B 0.8752(3) 1.3339(2) -0.06641(14) 0.0286(7) Uani d . 1 1 . .
N N3B 0.4146(3) 1.2115(2) -0.03475(14) 0.0283(7) Uani d . 1 1 . .
N N4B 0.4581(3) 1.3342(2) -0.06650(14) 0.0281(7) Uani d . 1 1 . .
C C1B 0.7069(4) 1.1216(3) -0.02549(18) 0.0312(9) Uani d . 1 1 . .
H H1B1 0.7598 1.0822 -0.0227 0.037 Uiso calc R 1 1 . .
H H1B2 0.6399 1.0887 -0.0597 0.037 Uiso calc R 1 1 . .
C C2B 0.9229(4) 1.2639(3) -0.00328(18) 0.0341(10) Uani d . 1 1 . .
H H2B 0.9651 1.2489 0.0260 0.041 Uiso calc R 1 1 . .
C C3B 0.9726(4) 1.3406(3) -0.02344(18) 0.0344(10) Uani d . 1 1 . .
H H3B 1.0561 1.3888 -0.0111 0.041 Uiso calc R 1 1 . .
C C4B 0.7667(4) 1.2541(3) -0.07322(16) 0.0245(8) Uani d . 1 1 . .
C C5B 0.8905(5) 1.4033(3) -0.0994(2) 0.0378(10) Uani d . 1 1 . .
H H5B1 0.8084 1.3867 -0.1245 0.057 Uiso calc R 1 1 . .
H H5B2 0.9645 1.4049 -0.1236 0.057 Uiso calc R 1 1 . .
H H5B3 0.9086 1.4643 -0.0720 0.057 Uiso calc R 1 1 . .
C C6B 0.4144(4) 1.1213(3) -0.02577(18) 0.0305(9) Uani d . 1 1 . .
H H6B1 0.4484 1.0883 -0.0598 0.037 Uiso calc R 1 1 . .
H H6B2 0.3221 1.0821 -0.0232 0.037 Uiso calc R 1 1 . .
C C7B 0.3685(4) 1.3410(3) -0.02353(18) 0.0349(10) Uani d . 1 1 . .
H H7B 0.3338 1.3894 -0.0110 0.042 Uiso calc R 1 1 . .
C C8B 0.3415(4) 1.2638(3) -0.00349(18) 0.0335(9) Uani d . 1 1 . .
H H8B 0.2847 1.2487 0.0257 0.040 Uiso calc R 1 1 . .
C C9B 0.4873(4) 1.2543(3) -0.07371(16) 0.0237(8) Uani d . 1 1 . .
C C10B 0.5125(5) 1.4037(3) -0.0996(2) 0.0380(10) Uani d . 1 1 . .
H H10A 0.5735 1.3849 -0.1263 0.057 Uiso calc R 1 1 . .
H H10B 0.5605 1.4640 -0.0722 0.057 Uiso calc R 1 1 . .
H H10C 0.4395 1.4083 -0.1221 0.057 Uiso calc R 1 1 . .
Rh Rh2 0.30618(4) 0.61278(2) 0.415306(15) 0.03863(14) Uani d . 1 1 . .
C C1E 0.3928(6) 0.5140(4) 0.4374(3) 0.0533(13) Uani d . 1 1 . .
H H1E 0.4393 0.5146 0.4035 0.064 Uiso calc R 1 1 . .
C C2E 0.4338(6) 0.5957(4) 0.4838(2) 0.0486(12) Uani d . 1 1 . .
H H2E 0.5062 0.6463 0.4786 0.058 Uiso calc R 1 1 . .
C C3E 0.3717(8) 0.6099(7) 0.5419(3) 0.089(2) Uani d . 1 1 . .
H H3E1 0.3745 0.5607 0.5596 0.107 Uiso calc R 1 1 . .
H H3E2 0.4297 0.6694 0.5682 0.107 Uiso calc R 1 1 . .
C C4E 0.2381(7) 0.6104(7) 0.5416(3) 0.089(2) Uani d . 1 1 . .
H H4E1 0.2407 0.6701 0.5679 0.107 Uiso calc R 1 1 . .
H H4E2 0.1856 0.5614 0.5594 0.107 Uiso calc R 1 1 . .
C C5E 0.1602(6) 0.5968(4) 0.4835(2) 0.0487(12) Uani d . 1 1 . .
H H5E 0.1369 0.6470 0.4784 0.058 Uiso calc R 1 1 . .
C C6E 0.1207(5) 0.5140(4) 0.4370(3) 0.0515(13) Uani d . 1 1 . .
H H6E 0.0759 0.5141 0.4025 0.062 Uiso calc R 1 1 . .
C C7E 0.1443(7) 0.4247(4) 0.4377(4) 0.094(3) Uani d . 1 1 . .
H H7E 0.0721 0.3709 0.4387 0.113 Uiso calc R 1 1 . .
C C8E 0.2791(7) 0.4240(4) 0.4370(5) 0.096(3) Uani d . 1 1 . .
H H8E 0.2968 0.3693 0.4364 0.115 Uiso calc R 1 1 . .
N N1D 0.5737(4) 0.7555(3) 0.40038(16) 0.0404(9) Uani d . 1 1 . .
N N2D 0.5296(4) 0.6290(3) 0.32954(17) 0.0429(9) Uani d . 1 1 . .
N N3D 0.1805(4) 0.7558(3) 0.39959(17) 0.0397(9) Uani d . 1 1 . .
N N4D 0.0999(4) 0.6295(3) 0.32853(17) 0.0413(9) Uani d . 1 1 . .
C C1D 0.5603(6) 0.8278(3) 0.45105(19) 0.0454(12) Uani d . 1 1 . .
H H1D1 0.6468 0.8593 0.4752 0.054 Uiso calc R 1 1 . .
H H1D2 0.4946 0.7979 0.4755 0.054 Uiso calc R 1 1 . .
C C2D 0.6872(5) 0.7661(4) 0.3674(2) 0.0459(12) Uani d . 1 1 . .
H H2D 0.7668 0.8183 0.3752 0.055 Uiso calc R 1 1 . .
C C3D 0.6599(5) 0.6878(4) 0.3231(2) 0.0488(13) Uani d . 1 1 . .
H H3D 0.7157 0.6747 0.2938 0.059 Uiso calc R 1 1 . .
C C4D 0.4766(4) 0.6702(3) 0.37734(18) 0.0355(10) Uani d . 1 1 . .
C C5D 0.4610(5) 0.5341(4) 0.2892(2) 0.0503(13) Uani d . 1 1 . .
H H5D1 0.5012 0.4912 0.2976 0.075 Uiso calc R 1 1 . .
H H5D2 0.4707 0.5363 0.2486 0.075 Uiso calc R 1 1 . .
H H5D3 0.3664 0.5130 0.2953 0.075 Uiso calc R 1 1 . .
C C6D 0.2675(5) 0.8278(3) 0.45104(19) 0.0432(11) Uani d . 1 1 . .
H H6D1 0.3034 0.7972 0.4751 0.052 Uiso calc R 1 1 . .
H H6D2 0.2131 0.8593 0.4754 0.052 Uiso calc R 1 1 . .
C C7D 0.0796(5) 0.7668(4) 0.3668(2) 0.0446(11) Uani d . 1 1 . .
H H7D 0.0528 0.8193 0.3744 0.053 Uiso calc R 1 1 . .
C C8D 0.0278(5) 0.6878(4) 0.3221(2) 0.0478(12) Uani d . 1 1 . .
H H8D -0.0418 0.6745 0.2929 0.057 Uiso calc R 1 1 . .
C C9D 0.1938(5) 0.6706(3) 0.37649(19) 0.0363(10) Uani d . 1 1 . .
C C10D 0.0738(5) 0.5352(4) 0.2884(2) 0.0492(13) Uani d . 1 1 . .
H H10D 0.1485 0.5148 0.2939 0.074 Uiso calc R 1 1 . .
H H10E 0.0638 0.5372 0.2478 0.074 Uiso calc R 1 1 . .
H H10F -0.0079 0.4918 0.2973 0.074 Uiso calc R 1 1 . .
O O1 0.6786(3) 1.1124(2) 0.37871(12) 0.0340(7) Uani d . 1 1 . .
O O2 0.8558(3) 1.1616(2) 0.28704(13) 0.0363(7) Uani d . 1 1 . .
O O3 0.7223(3) 1.1987(2) 0.19369(12) 0.0344(7) Uani d . 1 1 . .
O O4 0.4766(3) 1.1983(2) 0.19345(12) 0.0335(6) Uani d . 1 1 . .
O O5 0.3066(3) 1.1615(2) 0.28660(12) 0.0369(7) Uani d . 1 1 . .
O O6 0.4340(3) 1.1127(2) 0.37851(12) 0.0339(7) Uani d . 1 1 . .
C C1A 0.5216(4) 1.1773(3) 0.13866(19) 0.0317(9) Uani d . 1 1 . .
C C2A 0.6552(4) 1.1773(3) 0.13903(18) 0.0304(9) Uani d . 1 1 . .
C C3A 0.8586(4) 1.2031(4) 0.1962(2) 0.0435(11) Uani d . 1 1 . .
H H3A1 0.9113 1.2468 0.1748 0.052 Uiso calc R 1 1 . .
H H3A2 0.8636 1.1414 0.1779 0.052 Uiso calc R 1 1 . .
C C4A 0.9142(4) 1.2359(4) 0.2608(2) 0.0452(12) Uani d . 1 1 . .
H H4A1 1.0121 1.2532 0.2640 0.054 Uiso calc R 1 1 . .
H H4A2 0.8920 1.2907 0.2812 0.054 Uiso calc R 1 1 . .
C C5A 0.8937(4) 1.1889(3) 0.34887(19) 0.0396(10) Uani d . 1 1 . .
H H5A1 0.8754 1.2461 0.3674 0.047 Uiso calc R 1 1 . .
H H5A2 0.9901 1.2018 0.3561 0.047 Uiso calc R 1 1 . .
C C6A 0.8145(4) 1.1110(3) 0.37545(19) 0.0375(10) Uani d . 1 1 . .
H H6A1 0.8134 1.0506 0.3507 0.045 Uiso calc R 1 1 . .
H H6A2 0.8559 1.1208 0.4150 0.045 Uiso calc R 1 1 . .
C C7A 0.5869(5) 1.0409(3) 0.39693(16) 0.0320(9) Uani d . 1 1 . .
C C8A 0.4550(4) 1.0409(3) 0.39693(16) 0.0313(9) Uani d . 1 1 . .
C C9A 0.2965(5) 1.1112(3) 0.37474(19) 0.0382(10) Uani d . 1 1 . .
H H9A1 0.2646 1.1207 0.4141 0.046 Uiso calc R 1 1 . .
H H9A2 0.2373 1.0508 0.3497 0.046 Uiso calc R 1 1 . .
C C10A 0.2957(5) 1.1893(3) 0.3483(2) 0.0404(11) Uani d . 1 1 . .
H H10G 0.2121 1.2022 0.3551 0.049 Uiso calc R 1 1 . .
H H10H 0.3711 1.2463 0.3670 0.049 Uiso calc R 1 1 . .
C C11A 0.3212(5) 1.2358(4) 0.2599(2) 0.0455(12) Uani d . 1 1 . .
H H11A 0.3980 1.2909 0.2801 0.055 Uiso calc R 1 1 . .
H H11B 0.2403 1.2527 0.2628 0.055 Uiso calc R 1 1 . .
C C12A 0.3435(5) 1.2024(4) 0.1950(2) 0.0438(11) Uani d . 1 1 . .
H H12A 0.2769 1.1405 0.1767 0.053 Uiso calc R 1 1 . .
H H12B 0.3345 1.2459 0.1734 0.053 Uiso calc R 1 1 . .
C C13A 0.7080(4) 1.1548(3) 0.08491(18) 0.0311(9) Uani d . 1 1 . .
H H13A 0.7948 1.1515 0.0850 0.037 Uiso calc R 1 1 . .
C C14A 0.6355(4) 1.1370(3) 0.03055(18) 0.0299(9) Uani d . 1 1 . .
C C15A 0.5010(4) 1.1365(3) 0.03027(18) 0.0296(9) Uani d . 1 1 . .
C C16A 0.4464(4) 1.1551(3) 0.08463(18) 0.0306(9) Uani d . 1 1 . .
H H16A 0.3567 1.1525 0.0846 0.037 Uiso calc R 1 1 . .
C C17A 0.6171(5) 0.9720(3) 0.41512(17) 0.0372(10) Uani d . 1 1 . .
H H17A 0.7059 0.9725 0.4156 0.045 Uiso calc R 1 1 . .
C C18A 0.5160(5) 0.9009(3) 0.43301(17) 0.0376(10) Uani d . 1 1 . .
C C19A 0.3853(5) 0.9012(3) 0.43272(17) 0.0379(10) Uani d . 1 1 . .
C C20A 0.3553(5) 0.9719(3) 0.41488(16) 0.0346(10) Uani d . 1 1 . .
H H20A 0.2671 0.9725 0.4151 0.042 Uiso calc R 1 1 . .
P P1A 0.19646(11) 0.39244(7) 0.14549(5) 0.0278(2) Uani d . 1 1 . .
F F1A 0.1875(3) 0.37509(17) 0.21079(11) 0.0372(6) Uani d . 1 1 . .
F F2A 0.0449(2) 0.39352(18) 0.14514(11) 0.0392(6) Uani d . 1 1 . .
F F3A 0.2524(3) 0.50461(16) 0.17484(10) 0.0368(6) Uani d . 1 1 . .
F F4A 0.2050(3) 0.40926(17) 0.08006(10) 0.0365(6) Uani d . 1 1 . .
F F5A 0.3491(2) 0.39321(18) 0.14568(11) 0.0402(6) Uani d . 1 1 . .
F F6A 0.1401(3) 0.28038(16) 0.11634(11) 0.0390(6) Uani d . 1 1 . .
P P1B 0.0000 1.0000 0.5000 0.0398(4) Uani d SDU 1 2 . .
F F1B -0.0190(4) 0.9672(3) 0.42946(13) 0.0703(9) Uani d DU 1 1 . .
F F22B 0.1506(9) 1.0019(16) 0.4994(9) 0.061(5) Uani d PDU 0.30 1 A 1
F F32B -0.046(2) 0.8950(7) 0.5037(11) 0.062(5) Uani d PDU 0.30 1 A 1
F F23B 0.1154(13) 0.9564(11) 0.4983(8) 0.080(4) Uani d PDU 0.35 1 A 2
F F33B -0.1021(11) 0.9003(6) 0.5006(6) 0.059(3) Uani d PDU 0.35 1 A 2
F F21B 0.1585(8) 1.0443(11) 0.5000(10) 0.079(5) Uani d PDU 0.35 1 A 3
F F31B 0.0081(15) 0.9019(7) 0.5011(9) 0.067(4) Uani d PDU 0.35 1 A 3
P P1C 1.0000 1.0000 0.0000 0.0819(9) Uani d SDU 1 2 . .
F F11C 1.1315(7) 1.0416(6) 0.0452(4) 0.091(2) Uani d PDU 0.70 1 B 1
F F21C 0.9550(12) 0.9040(4) 0.0199(4) 0.088(2) Uani d PDU 0.70 1 B 1
F F31C 0.9107(4) 1.0365(3) 0.0469(3) 0.0743(16) Uani d PDU 0.70 1 B 1
F F12C 1.1046(19) 1.0121(15) 0.0538(9) 0.100(4) Uani d PDU 0.30 1 B 2
F F22C 0.934(3) 0.8909(7) -0.0044(12) 0.117(7) Uani d PDU 0.30 1 B 2
F F32C 0.9967(16) 0.9995(10) 0.0678(4) 0.109(4) Uani d PDU 0.30 1 B 2
C C1AN 0.9134(9) 0.8276(9) 0.1387(4) 0.055(3) Uani d PDU 0.50 1 . .
H H1A1 0.9349 0.8854 0.1698 0.082 Uiso calc PR 0.50 1 . .
H H1A2 0.8399 0.8219 0.1117 0.082 Uiso calc PR 0.50 1 . .
H H1A3 0.9915 0.8279 0.1174 0.082 Uiso calc PR 0.50 1 . .
C C2AN 0.8752(10) 0.7509(9) 0.1639(5) 0.054(3) Uani d PDU 0.50 1 . .
N N1AN 0.8448(10) 0.6893(9) 0.1857(5) 0.077(3) Uani d PDU 0.50 1 . .
C C1BN 0.703(2) 0.4071(14) 0.1200(8) 0.146(8) Uiso d PDU 0.75 1 C 1
H H1B3 0.7262 0.4593 0.1552 0.218 Uiso calc PR 0.75 1 C 1
H H1B4 0.7608 0.3709 0.1210 0.218 Uiso calc PR 0.75 1 C 1
H H1B5 0.6102 0.3679 0.1187 0.218 Uiso calc PR 0.75 1 C 1
C C2BN 0.7218(18) 0.4410(10) 0.0692(6) 0.112(4) Uiso d PDU 0.75 1 C 1
N N1BN 0.7401(10) 0.4796(7) 0.0313(5) 0.105(3) Uiso d PDU 0.75 1 C 1
C C1CN 0.697(3) 0.3958(11) 0.0953(6) 0.044(5) Uani d PDU 0.25 1 D 2
H H1C1 0.7124 0.4431 0.0741 0.065 Uiso calc PR 0.25 1 D 2
H H1C2 0.6053 0.3528 0.0855 0.065 Uiso calc PR 0.25 1 D 2
H H1C3 0.7583 0.3619 0.0841 0.065 Uiso calc PR 0.25 1 D 2
C C2CN 0.720(2) 0.4395(14) 0.1575(6) 0.039(4) Uani d PDU 0.25 1 D 2
N N1CN 0.7334(18) 0.4674(16) 0.2089(6) 0.064(5) Uani d PDU 0.25 1 D 2
O O2W 0.8088(13) 0.6125(9) 0.4157(6) 0.043(3) Uiso d PDU 0.25 1 . .
H H2WA 0.762(12) 0.647(9) 0.432(7) 0.041(9) Uiso d PDU 0.25 1 . .
H H2WB 0.890(6) 0.646(9) 0.433(7) 0.041(9) Uiso d PDU 0.25 1 . .
O O3W 0.014(2) 0.0323(16) 0.2510(11) 0.093(6) Uiso d PDU 0.25 1 . .
H H3WA -0.040(16) 0.064(13) 0.252(13) 0.092(10) Uiso d PDU 0.25 1 . .
H H3WB 0.092(9) 0.077(11) 0.254(13) 0.092(10) Uiso d PDU 0.25 1 . .
O O1W 0.7268(9) 0.4509(5) 0.3262(4) 0.068(2) Uani d PDU 0.50 1 . .
H H1WA 0.677(7) 0.3972(13) 0.332(4) 0.063(6) Uiso d PDU 0.50 1 . .
H H1WB 0.739(11) 0.433(5) 0.2886(15) 0.061(6) Uiso d PDU 0.50 1 . .
O O1M 0.6277(4) 0.2579(2) 0.31771(14) 0.0453(8) Uani d DU 1 1 . .
H H1MA 0.607(4) 0.211(2) 0.333(2) 0.044(5) Uiso d DU 1 1 . .
H H1MB 0.702(3) 0.257(3) 0.302(2) 0.049(5) Uiso d DU 1 1 . .
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'
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'
Rh Rh -1.1178 0.9187 '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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C9B Rh1 C4B . . 92.09(15)
C9B Rh1 C5C . . 90.57(15)
C4B Rh1 C5C . . 162.87(17)
C9B Rh1 C6C . . 90.60(17)
C4B Rh1 C6C . . 160.89(17)
C5C Rh1 C6C . . 35.85(17)
C9B Rh1 C1C . . 160.62(18)
C4B Rh1 C1C . . 90.47(17)
C5C Rh1 C1C . . 92.62(17)
C6C Rh1 C1C . . 80.97(19)
C9B Rh1 C2C . . 162.78(16)
C4B Rh1 C2C . . 90.74(16)
C5C Rh1 C2C . . 81.94(16)
C6C Rh1 C2C . . 92.27(18)
C1C Rh1 C2C . . 36.21(18)
C2C C1C C8C . . 125.2(5)
C2C C1C Rh1 . . 72.0(2)
C8C C1C Rh1 . . 108.7(4)
C2C C1C H1C . . 117.4
C8C C1C H1C . . 117.4
Rh1 C1C H1C . . 89.2
C1C C2C C3C . . 124.7(5)
C1C C2C Rh1 . . 71.8(3)
C3C C2C Rh1 . . 107.7(3)
C1C C2C H2C . . 117.6
C3C C2C H2C . . 117.6
Rh1 C2C H2C . . 90.5
C4C C3C C2C . . 119.6(5)
C4C C3C H3C . . 120.2
C2C C3C H3C . . 120.2
C3C C4C C5C . . 119.2(4)
C3C C4C H4C . . 120.4
C5C C4C H4C . . 120.4
C6C C5C C4C . . 124.3(5)
C6C C5C Rh1 . . 72.3(2)
C4C C5C Rh1 . . 108.0(3)
C6C C5C H5C . . 117.9
C4C C5C H5C . . 117.9
Rh1 C5C H5C . . 89.7
C5C C6C C7C . . 126.1(6)
C5C C6C Rh1 . . 71.9(2)
C7C C6C Rh1 . . 108.4(3)
C5C C6C H6C . . 116.9
C7C C6C H6C . . 116.9
Rh1 C6C H6C . . 89.7
C8C C7C C6C . . 119.5(5)
C8C C7C H7C . . 120.3
C6C C7C H7C . . 120.3
C7C C8C C1C . . 118.9(5)
C7C C8C H8C . . 120.5
C1C C8C H8C . . 120.5
C4B N1B C2B . . 110.7(3)
C4B N1B C1B . . 124.5(3)
C2B N1B C1B . . 124.8(3)
C4B N2B C3B . . 110.7(3)
C4B N2B C5B . . 125.4(3)
C3B N2B C5B . . 123.9(4)
C9B N3B C8B . . 111.2(3)
C9B N3B C6B . . 124.6(3)
C8B N3B C6B . . 124.2(3)
C9B N4B C7B . . 111.1(3)
C9B N4B C10B . . 124.7(3)
C7B N4B C10B . . 124.2(4)
N1B C1B C14A . . 111.6(3)
N1B C1B H1B1 . . 109.3
C14A C1B H1B1 . . 109.3
N1B C1B H1B2 . . 109.3
C14A C1B H1B2 . . 109.3
H1B1 C1B H1B2 . . 108.0
C3B C2B N1B . . 107.1(3)
C3B C2B H2B . . 126.5
N1B C2B H2B . . 126.5
C2B C3B N2B . . 106.5(4)
C2B C3B H3B . . 126.7
N2B C3B H3B . . 126.7
N1B C4B N2B . . 105.0(3)
N1B C4B Rh1 . . 127.1(3)
N2B C4B Rh1 . . 127.7(3)
N2B C5B H5B1 . . 109.5
N2B C5B H5B2 . . 109.5
H5B1 C5B H5B2 . . 109.5
N2B C5B H5B3 . . 109.5
H5B1 C5B H5B3 . . 109.5
H5B2 C5B H5B3 . . 109.5
N3B C6B C15A . . 111.6(3)
N3B C6B H6B1 . . 109.3
C15A C6B H6B1 . . 109.3
N3B C6B H6B2 . . 109.3
C15A C6B H6B2 . . 109.3
H6B1 C6B H6B2 . . 108.0
C8B C7B N4B . . 106.6(4)
C8B C7B H7B . . 126.7
N4B C7B H7B . . 126.7
C7B C8B N3B . . 106.7(4)
C7B C8B H8B . . 126.7
N3B C8B H8B . . 126.7
N3B C9B N4B . . 104.4(3)
N3B C9B Rh1 . . 127.1(3)
N4B C9B Rh1 . . 128.3(3)
N4B C10B H10A . . 109.5
N4B C10B H10B . . 109.5
H10A C10B H10B . . 109.5
N4B C10B H10C . . 109.5
H10A C10B H10C . . 109.5
H10B C10B H10C . . 109.5
C4D Rh2 C9D . . 93.91(18)
C4D Rh2 C1E . . 90.3(2)
C9D Rh2 C1E . . 163.54(19)
C4D Rh2 C6E . . 163.53(19)
C9D Rh2 C6E . . 90.5(2)
C1E Rh2 C6E . . 81.3(2)
C4D Rh2 C2E . . 89.0(2)
C9D Rh2 C2E . . 159.12(18)
C1E Rh2 C2E . . 36.66(19)
C6E Rh2 C2E . . 92.5(2)
C4D Rh2 C5E . . 158.85(18)
C9D Rh2 C5E . . 88.8(2)
C1E Rh2 C5E . . 93.1(2)
C6E Rh2 C5E . . 36.91(19)
C2E Rh2 C5E . . 81.4(2)
C2E C1E C8E . . 125.6(6)
C2E C1E Rh2 . . 72.0(3)
C8E C1E Rh2 . . 108.9(4)
C2E C1E H1E . . 117.2
C8E C1E H1E . . 117.2
Rh2 C1E H1E . . 89.1
C1E C2E C3E . . 125.7(6)
C1E C2E Rh2 . . 71.4(3)
C3E C2E Rh2 . . 108.7(4)
C1E C2E H2E . . 117.2
C3E C2E H2E . . 117.2
Rh2 C2E H2E . . 89.9
C4E C3E C2E . . 118.9(6)
C4E C3E H3E1 . . 107.6
C2E C3E H3E1 . . 107.6
C4E C3E H3E2 . . 107.6
C2E C3E H3E2 . . 107.6
H3E1 C3E H3E2 . . 107.0
C3E C4E C5E . . 119.9(6)
C3E C4E H4E1 . . 107.4
C5E C4E H4E1 . . 107.4
C3E C4E H4E2 . . 107.4
C5E C4E H4E2 . . 107.4
H4E1 C4E H4E2 . . 106.9
C6E C5E C4E . . 124.4(6)
C6E C5E Rh2 . . 70.9(3)
C4E C5E Rh2 . . 107.8(4)
C6E C5E H5E . . 117.8
C4E C5E H5E . . 117.8
Rh2 C5E H5E . . 91.4
C5E C6E C7E . . 125.6(6)
C5E C6E Rh2 . . 72.2(3)
C7E C6E Rh2 . . 109.2(4)
C5E C6E H6E . . 117.2
C7E C6E H6E . . 117.2
Rh2 C6E H6E . . 88.5
C8E C7E C6E . . 118.7(5)
C8E C7E H7E . . 120.7
C6E C7E H7E . . 120.7
C7E C8E C1E . . 118.5(5)
C7E C8E H8E . . 120.8
C1E C8E H8E . . 120.8
C4D N1D C2D . . 110.8(4)
C4D N1D C1D . . 124.6(4)
C2D N1D C1D . . 124.6(4)
C4D N2D C3D . . 111.6(4)
C4D N2D C5D . . 124.9(4)
C3D N2D C5D . . 123.5(4)
C9D N3D C7D . . 111.3(4)
C9D N3D C6D . . 123.5(4)
C7D N3D C6D . . 125.2(4)
C9D N4D C8D . . 111.6(4)
C9D N4D C10D . . 124.9(4)
C8D N4D C10D . . 123.4(4)
N1D C1D C18A . . 113.3(3)
N1D C1D H1D1 . . 108.9
C18A C1D H1D1 . . 108.9
N1D C1D H1D2 . . 108.9
C18A C1D H1D2 . . 108.9
H1D1 C1D H1D2 . . 107.7
C3D C2D N1D . . 107.4(4)
C3D C2D H2D . . 126.3
N1D C2D H2D . . 126.3
C2D C3D N2D . . 106.1(5)
C2D C3D H3D . . 127.0
N2D C3D H3D . . 127.0
N1D C4D N2D . . 104.2(4)
N1D C4D Rh2 . . 126.1(3)
N2D C4D Rh2 . . 129.0(3)
N2D C5D H5D1 . . 109.5
N2D C5D H5D2 . . 109.5
H5D1 C5D H5D2 . . 109.5
N2D C5D H5D3 . . 109.5
H5D1 C5D H5D3 . . 109.5
H5D2 C5D H5D3 . . 109.5
N3D C6D C19A . . 112.6(3)
N3D C6D H6D1 . . 109.1
C19A C6D H6D1 . . 109.1
N3D C6D H6D2 . . 109.1
C19A C6D H6D2 . . 109.1
H6D1 C6D H6D2 . . 107.8
C8D C7D N3D . . 107.3(4)
C8D C7D H7D . . 126.3
N3D C7D H7D . . 126.3
C7D C8D N4D . . 105.9(4)
C7D C8D H8D . . 127.0
N4D C8D H8D . . 127.0
N4D C9D N3D . . 103.8(4)
N4D C9D Rh2 . . 129.1(3)
N3D C9D Rh2 . . 126.3(3)
N4D C10D H10D . . 109.5
N4D C10D H10E . . 109.5
H10D C10D H10E . . 109.5
N4D C10D H10F . . 109.5
H10D C10D H10F . . 109.5
H10E C10D H10F . . 109.5
C7A O1 C6A . . 116.5(3)
C4A O2 C5A . . 111.9(3)
C2A O3 C3A . . 117.9(3)
C1A O4 C12A . . 116.9(3)
C10A O5 C11A . . 111.7(4)
C8A O6 C9A . . 116.7(3)
O4 C1A C16A . . 125.4(4)
O4 C1A C2A . . 115.2(3)
C16A C1A C2A . . 119.3(4)
O3 C2A C13A . . 125.2(4)
O3 C2A C1A . . 116.0(4)
C13A C2A C1A . . 118.8(4)
O3 C3A C4A . . 108.0(4)
O3 C3A H3A1 . . 110.1
C4A C3A H3A1 . . 110.1
O3 C3A H3A2 . . 110.1
C4A C3A H3A2 . . 110.1
H3A1 C3A H3A2 . . 108.4
O2 C4A C3A . . 108.2(4)
O2 C4A H4A1 . . 110.1
C3A C4A H4A1 . . 110.1
O2 C4A H4A2 . . 110.1
C3A C4A H4A2 . . 110.1
H4A1 C4A H4A2 . . 108.4
O2 C5A C6A . . 109.3(4)
O2 C5A H5A1 . . 109.8
C6A C5A H5A1 . . 109.8
O2 C5A H5A2 . . 109.8
C6A C5A H5A2 . . 109.8
H5A1 C5A H5A2 . . 108.3
O1 C6A C5A . . 107.6(3)
O1 C6A H6A1 . . 110.2
C5A C6A H6A1 . . 110.2
O1 C6A H6A2 . . 110.2
C5A C6A H6A2 . . 110.2
H6A1 C6A H6A2 . . 108.5
O1 C7A C17A . . 125.0(4)
O1 C7A C8A . . 115.6(4)
C17A C7A C8A . . 119.4(4)
O6 C8A C20A . . 124.6(4)
O6 C8A C7A . . 115.6(4)
C20A C8A C7A . . 119.9(4)
O6 C9A C10A . . 107.5(4)
O6 C9A H9A1 . . 110.2
C10A C9A H9A1 . . 110.2
O6 C9A H9A2 . . 110.2
C10A C9A H9A2 . . 110.2
H9A1 C9A H9A2 . . 108.5
O5 C10A C9A . . 108.8(4)
O5 C10A H10G . . 109.9
C9A C10A H10G . . 109.9
O5 C10A H10H . . 109.9
C9A C10A H10H . . 109.9
H10G C10A H10H . . 108.3
O5 C11A C12A . . 108.2(4)
O5 C11A H11A . . 110.1
C12A C11A H11A . . 110.1
O5 C11A H11B . . 110.1
C12A C11A H11B . . 110.1
H11A C11A H11B . . 108.4
O4 C12A C11A . . 107.4(4)
O4 C12A H12A . . 110.2
C11A C12A H12A . . 110.2
O4 C12A H12B . . 110.2
C11A C12A H12B . . 110.2
H12A C12A H12B . . 108.5
C2A C13A C14A . . 122.2(4)
C2A C13A H13A . . 118.9
C14A C13A H13A . . 118.9
C13A C14A C15A . . 118.8(4)
C13A C14A C1B . . 117.9(4)
C15A C14A C1B . . 123.3(3)
C16A C15A C14A . . 118.7(4)
C16A C15A C6B . . 117.8(4)
C14A C15A C6B . . 123.4(4)
C1A C16A C15A . . 122.0(4)
C1A C16A H16A . . 119.0
C15A C16A H16A . . 119.0
C7A C17A C18A . . 121.1(5)
C7A C17A H17A . . 119.4
C18A C17A H17A . . 119.4
C19A C18A C17A . . 119.1(4)
C19A C18A C1D . . 124.3(4)
C17A C18A C1D . . 116.6(4)
C18A C19A C20A . . 119.6(4)
C18A C19A C6D . . 123.7(4)
C20A C19A C6D . . 116.7(4)
C8A C20A C19A . . 120.9(4)
C8A C20A H20A . . 119.6
C19A C20A H20A . . 119.6
F2A P1A F5A . . 178.98(15)
F2A P1A F6A . . 90.39(14)
F5A P1A F6A . . 90.49(14)
F2A P1A F3A . . 89.45(15)
F5A P1A F3A . . 89.67(15)
F6A P1A F3A . . 179.78(18)
F2A P1A F4A . . 89.73(14)
F5A P1A F4A . . 89.75(14)
F6A P1A F4A . . 90.21(14)
F3A P1A F4A . . 89.94(13)
F2A P1A F1A . . 90.22(14)
F5A P1A F1A . . 90.31(14)
F6A P1A F1A . . 89.52(14)
F3A P1A F1A . . 90.33(13)
F4A P1A F1A . . 179.73(17)
F31B P1B F31B 2_576 . 179.997(8)
F31B P1B F33B . 2_576 137.1(6)
F31B P1B F33B 2_576 . 137.1(6)
F33B P1B F33B 2_576 . 179.999(3)
F31B P1B F22B 2_576 2_576 68.8(9)
F31B P1B F22B . 2_576 111.2(9)
F33B P1B F22B 2_576 2_576 111.7(8)
F33B P1B F22B . 2_576 68.3(8)
F31B P1B F22B 2_576 . 111.2(9)
F31B P1B F22B . . 68.8(9)
F33B P1B F22B 2_576 . 68.3(8)
F33B P1B F22B . . 111.7(8)
F22B P1B F22B 2_576 . 180.0(17)
F31B P1B F23B 2_576 . 136.0(7)
F33B P1B F23B 2_576 . 93.1(7)
F33B P1B F23B . . 86.9(7)
F22B P1B F23B 2_576 . 155.2(7)
F31B P1B F23B . 2_576 136.0(7)
F33B P1B F23B 2_576 2_576 86.9(7)
F33B P1B F23B . 2_576 93.1(7)
F22B P1B F23B . 2_576 155.2(7)
F23B P1B F23B . 2_576 179.996(9)
F31B P1B F32B 2_576 . 159.8(8)
F33B P1B F32B 2_576 . 157.0(6)
F22B P1B F32B 2_576 . 91.1(10)
F22B P1B F32B . . 88.9(10)
F23B P1B F32B . . 64.2(8)
F23B P1B F32B 2_576 . 115.8(9)
F31B P1B F32B . 2_576 159.8(8)
F33B P1B F32B . 2_576 157.0(6)
F22B P1B F32B 2_576 2_576 88.9(10)
F22B P1B F32B . 2_576 91.1(10)
F23B P1B F32B . 2_576 115.8(9)
F23B P1B F32B 2_576 2_576 64.2(8)
F32B P1B F32B . 2_576 179.999(8)
F31B P1B F21B 2_576 2_576 92.0(8)
F31B P1B F21B . 2_576 88.0(8)
F33B P1B F21B 2_576 2_576 135.0(7)
F33B P1B F21B . 2_576 45.0(7)
F22B P1B F21B . 2_576 156.7(8)
F23B P1B F21B . 2_576 131.9(8)
F23B P1B F21B 2_576 2_576 48.1(8)
F32B P1B F21B . 2_576 67.9(9)
F32B P1B F21B 2_576 2_576 112.1(9)
F31B P1B F21B 2_576 . 88.0(8)
F31B P1B F21B . . 92.0(8)
F33B P1B F21B 2_576 . 45.0(7)
F33B P1B F21B . . 135.0(7)
F22B P1B F21B 2_576 . 156.7(8)
F23B P1B F21B . . 48.1(8)
F23B P1B F21B 2_576 . 131.9(8)
F32B P1B F21B . . 112.1(9)
F32B P1B F21B 2_576 . 67.9(9)
F21B P1B F21B 2_576 . 179.998(2)
F31C P1C F31C . 2_775 180.0(3)
F31C P1C F11C . 2_775 86.0(5)
F31C P1C F11C 2_775 2_775 94.0(4)
F31C P1C F11C . . 94.0(4)
F31C P1C F11C 2_775 . 86.0(5)
F11C P1C F11C 2_775 . 179.998(2)
F31C P1C F32C . 2_775 128.4(6)
F31C P1C F32C 2_775 2_775 51.6(6)
F11C P1C F32C 2_775 2_775 57.1(6)
F11C P1C F32C . 2_775 122.9(6)
F31C P1C F32C . . 51.6(6)
F31C P1C F32C 2_775 . 128.4(6)
F11C P1C F32C 2_775 . 122.9(6)
F11C P1C F32C . . 57.1(6)
F32C P1C F32C 2_775 . 179.999(5)
F31C P1C F22C . . 98.0(14)
F31C P1C F22C 2_775 . 82.0(14)
F11C P1C F22C 2_775 . 72.3(10)
F11C P1C F22C . . 107.7(10)
F32C P1C F22C 2_775 . 102.4(11)
F32C P1C F22C . . 77.6(11)
F31C P1C F22C . 2_775 82.0(14)
F31C P1C F22C 2_775 2_775 98.0(14)
F11C P1C F22C 2_775 2_775 107.7(10)
F11C P1C F22C . 2_775 72.3(10)
F32C P1C F22C 2_775 2_775 77.6(11)
F32C P1C F22C . 2_775 102.4(11)
F22C P1C F22C . 2_775 179.997(9)
F31C P1C F12C . . 88.6(10)
F31C P1C F12C 2_775 . 91.4(10)
F11C P1C F12C 2_775 . 160.4(8)
F32C P1C F12C 2_775 . 137.7(10)
F22C P1C F12C . . 89.8(12)
F22C P1C F12C 2_775 . 90.2(12)
F31C P1C F12C . 2_775 91.4(10)
F31C P1C F12C 2_775 2_775 88.6(10)
F11C P1C F12C . 2_775 160.4(8)
F32C P1C F12C . 2_775 137.7(10)
F22C P1C F12C . 2_775 90.2(12)
F22C P1C F12C 2_775 2_775 89.8(12)
F12C P1C F12C . 2_775 179.998(4)
F31C P1C F21C . . 88.5(5)
F31C P1C F21C 2_775 . 91.5(5)
F11C P1C F21C 2_775 . 89.5(4)
F11C P1C F21C . . 90.5(4)
F32C P1C F21C 2_775 . 122.0(6)
F32C P1C F21C . . 58.0(6)
F22C P1C F21C 2_775 . 159.6(9)
F12C P1C F21C . . 71.4(8)
F12C P1C F21C 2_775 . 108.6(8)
F31C P1C F21C . 2_775 91.5(5)
F31C P1C F21C 2_775 2_775 88.5(5)
F11C P1C F21C 2_775 2_775 90.5(4)
F11C P1C F21C . 2_775 89.5(4)
F32C P1C F21C 2_775 2_775 58.0(6)
F32C P1C F21C . 2_775 122.0(6)
F22C P1C F21C . 2_775 159.6(9)
F12C P1C F21C . 2_775 108.6(8)
F12C P1C F21C 2_775 2_775 71.4(8)
F21C P1C F21C . 2_775 179.998(3)
F32C F12C P1C . . 68.2(7)
F12C F32C P1C . . 69.5(7)
C2AN C1AN H1A1 . . 109.5
C2AN C1AN H1A2 . . 109.5
H1A1 C1AN H1A2 . . 109.5
C2AN C1AN H1A3 . . 109.5
H1A1 C1AN H1A3 . . 109.5
H1A2 C1AN H1A3 . . 109.5
N1AN C2AN C1AN . . 178.6(14)
N1BN C2BN C1BN . . 172.1(17)
C2CN C1CN H1C1 . . 109.5
C2CN C1CN H1C2 . . 109.5
H1C1 C1CN H1C2 . . 109.5
C2CN C1CN H1C3 . . 109.5
H1C1 C1CN H1C3 . . 109.5
H1C2 C1CN H1C3 . . 109.5
N1CN C2CN C1CN . . 174(2)
H2WA O2W H2WB . . 101.5(16)
H3WA O3W H3WB . . 100.7(16)
H1WA O1W H1WB . . 100.5(16)
H1MA O1M H1MB . . 102.6(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Rh1 C9B . 2.037(4)
Rh1 C4B . 2.042(4)
Rh1 C5C . 2.198(4)
Rh1 C6C . 2.203(4)
Rh1 C1C . 2.205(4)
Rh1 C2C . 2.208(4)
C1C C2C . 1.371(7)
C1C C8C . 1.495(8)
C1C H1C . 0.9300
C2C C3C . 1.497(6)
C2C H2C . 0.9300
C3C C4C . 1.417(8)
C3C H3C . 0.9300
C4C C5C . 1.503(7)
C4C H4C . 0.9300
C5C C6C . 1.354(7)
C5C H5C . 0.9300
C6C C7C . 1.497(8)
C6C H6C . 0.9300
C7C C8C . 1.402(9)
C7C H7C . 0.9300
C8C H8C . 0.9300
N1B C4B . 1.350(5)
N1B C2B . 1.384(5)
N1B C1B . 1.468(5)
N2B C4B . 1.351(5)
N2B C3B . 1.389(5)
N2B C5B . 1.448(5)
N3B C9B . 1.351(5)
N3B C8B . 1.383(5)
N3B C6B . 1.475(5)
N4B C9B . 1.354(5)
N4B C7B . 1.385(6)
N4B C10B . 1.454(6)
C1B C14A . 1.515(6)
C1B H1B1 . 0.9700
C1B H1B2 . 0.9700
C2B C3B . 1.341(7)
C2B H2B . 0.9300
C3B H3B . 0.9300
C5B H5B1 . 0.9600
C5B H5B2 . 0.9600
C5B H5B3 . 0.9600
C6B C15A . 1.509(5)
C6B H6B1 . 0.9700
C6B H6B2 . 0.9700
C7B C8B . 1.345(7)
C7B H7B . 0.9300
C8B H8B . 0.9300
C10B H10A . 0.9600
C10B H10B . 0.9600
C10B H10C . 0.9600
Rh2 C4D . 2.033(5)
Rh2 C9D . 2.037(5)
Rh2 C1E . 2.196(5)
Rh2 C6E . 2.196(5)
Rh2 C2E . 2.204(5)
Rh2 C5E . 2.214(5)
C1E C2E . 1.383(7)
C1E C8E . 1.508(8)
C1E H1E . 0.9300
C2E C3E . 1.501(9)
C2E H2E . 0.9300
C3E C4E . 1.407(10)
C3E H3E1 . 0.9700
C3E H3E2 . 0.9700
C4E C5E . 1.507(8)
C4E H4E1 . 0.9700
C4E H4E2 . 0.9700
C5E C6E . 1.396(7)
C5E H5E . 0.9300
C6E C7E . 1.502(8)
C6E H6E . 0.9300
C7E C8E . 1.420(10)
C7E H7E . 0.9300
C8E H8E . 0.9300
N1D C4D . 1.351(6)
N1D C2D . 1.407(7)
N1D C1D . 1.456(6)
N2D C4D . 1.358(6)
N2D C3D . 1.403(7)
N2D C5D . 1.474(6)
N3D C9D . 1.359(6)
N3D C7D . 1.385(6)
N3D C6D . 1.468(6)
N4D C9D . 1.355(6)
N4D C8D . 1.399(6)
N4D C10D . 1.466(6)
C1D C18A . 1.516(6)
C1D H1D1 . 0.9700
C1D H1D2 . 0.9700
C2D C3D . 1.329(7)
C2D H2D . 0.9300
C3D H3D . 0.9300
C5D H5D1 . 0.9600
C5D H5D2 . 0.9600
C5D H5D3 . 0.9600
C6D C19A . 1.528(7)
C6D H6D1 . 0.9700
C6D H6D2 . 0.9700
C7D C8D . 1.341(7)
C7D H7D . 0.9300
C8D H8D . 0.9300
C10D H10D . 0.9600
C10D H10E . 0.9600
C10D H10F . 0.9600
O1 C7A . 1.370(5)
O1 C6A . 1.438(5)
O2 C4A . 1.408(6)
O2 C5A . 1.408(5)
O3 C2A . 1.359(5)
O3 C3A . 1.412(5)
O4 C1A . 1.362(5)
O4 C12A . 1.422(5)
O5 C10A . 1.407(5)
O5 C11A . 1.417(6)
O6 C8A . 1.379(5)
O6 C9A . 1.440(5)
C1A C16A . 1.384(6)
C1A C2A . 1.404(6)
C2A C13A . 1.389(6)
C3A C4A . 1.506(6)
C3A H3A1 . 0.9700
C3A H3A2 . 0.9700
C4A H4A1 . 0.9700
C4A H4A2 . 0.9700
C5A C6A . 1.505(6)
C5A H5A1 . 0.9700
C5A H5A2 . 0.9700
C6A H6A1 . 0.9700
C6A H6A2 . 0.9700
C7A C17A . 1.378(6)
C7A C8A . 1.386(6)
C8A C20A . 1.382(6)
C9A C10A . 1.503(7)
C9A H9A1 . 0.9700
C9A H9A2 . 0.9700
C10A H10G . 0.9700
C10A H10H . 0.9700
C11A C12A . 1.514(7)
C11A H11A . 0.9700
C11A H11B . 0.9700
C12A H12A . 0.9700
C12A H12B . 0.9700
C13A C14A . 1.390(6)
C13A H13A . 0.9300
C14A C15A . 1.410(6)
C15A C16A . 1.395(6)
C16A H16A . 0.9300
C17A C18A . 1.409(7)
C17A H17A . 0.9300
C18A C19A . 1.375(7)
C19A C20A . 1.399(6)
C20A H20A . 0.9300
P1A F2A . 1.599(3)
P1A F5A . 1.600(3)
P1A F6A . 1.606(3)
P1A F3A . 1.608(3)
P1A F4A . 1.608(2)
P1A F1A . 1.608(2)
P1B F31B 2_576 1.570(7)
P1B F31B . 1.570(7)
P1B F33B 2_576 1.572(7)
P1B F33B . 1.572(7)
P1B F22B 2_576 1.573(7)
P1B F22B . 1.573(7)
P1B F23B . 1.573(7)
P1B F23B 2_576 1.573(7)
P1B F32B . 1.574(7)
P1B F32B 2_576 1.574(7)
P1B F21B 2_576 1.576(7)
P1B F21B . 1.576(7)
P1C F31C . 1.565(4)
P1C F31C 2_775 1.565(4)
P1C F11C 2_775 1.576(5)
P1C F11C . 1.576(5)
P1C F32C 2_775 1.581(8)
P1C F32C . 1.581(8)
P1C F22C . 1.587(8)
P1C F22C 2_775 1.587(8)
P1C F12C . 1.595(8)
P1C F12C 2_775 1.595(8)
P1C F21C . 1.603(5)
P1C F21C 2_775 1.603(5)
F12C F32C . 1.15(3)
C1AN C2AN . 1.407(13)
C1AN H1A1 . 0.9600
C1AN H1A2 . 0.9600
C1AN H1A3 . 0.9600
C2AN N1AN . 1.152(12)
C1BN C2BN . 1.404(14)
C1BN H1B3 . 0.9600
C1BN H1B4 . 0.9600
C1BN H1B5 . 0.9600
C2BN N1BN . 1.171(12)
C1CN C2CN . 1.417(14)
C1CN H1C1 . 0.9600
C1CN H1C2 . 0.9600
C1CN H1C3 . 0.9600
C2CN N1CN . 1.156(13)
O2W H2WA . 0.867(10)
O2W H2WB . 0.867(11)
O3W H3WA . 0.871(11)
O3W H3WB . 0.870(11)
O1W H1WA . 0.870(10)
O1W H1WB . 0.871(10)
O1M H1MA . 0.863(10)
O1M H1MB . 0.860(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1M H1MB O2 1_545 0.860(10) 2.51(3) 3.226(5) 141(3)
O1M H1MB O3 1_545 0.860(10) 2.50(4) 3.076(4) 125(4)
O1M H1MA O1 1_545 0.863(10) 2.38(3) 3.149(5) 149(4)
O1M H1MA O6 1_545 0.863(10) 2.39(2) 3.138(5) 145(4)
O3W H3WB O5 1_545 0.870(11) 2.21(9) 3.03(2) 16E1(2)
O3W H3WA O2 1_445 0.871(11) 2.16(10) 2.99(2) 16E1(3)
O1W H1WA O1M . 0.870(10) 2.001(10) 2.796(9) 151(3)
O1W H1WB N1CN . 0.871(10) 2.06(6) 2.805(18) 143(9)
