#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/61/2226177.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_2226177
loop_
_publ_author_name
'Schulz, Stefan'
'Drexler, Hans-Joachim'
'Heller, Detlef'
_publ_section_title
;
 (+)-{1,2-Bis[(2R,5R)-2,5-dimethylphospholan-1-yl]ethane-κ²P,P'}(η⁴-cycloocta-1,5-diene)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           IM2198
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m721
_journal_page_last               m722
_journal_paper_doi               10.1107/S1600536810019859
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh (C8 H12) (C14 H28 P2)] B F4'
_chemical_formula_moiety         'C22 H40 P2 Rh +, B F4 -'
_chemical_formula_sum            'C22 H40 B F4 P2 Rh'
_chemical_formula_weight         556.20
_chemical_name_systematic
;
(+)-{1,2-Bis[(2R,5R)-2,5-dimethylphospholan-1-yl]ethane-
κ²P,P'}(η⁴-cycloocta-1,5-diene)rhodium(I)
tetrafluoridoborate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.224(2)
_cell_length_b                   14.771(3)
_cell_length_c                   50.158(10)
_cell_measurement_reflns_used    35629
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.44
_cell_volume                     7575(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            67186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'part of rod'
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), 5822 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                9566
_reflns_number_total             13252
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2198.cif
_cod_data_source_block           I
_cod_database_code               2226177
_cod_database_fobs_code          2226177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.82592(3) 0.50648(3) 0.225528(7) 0.03098(9) Uani d . 1 C .
Rh Rh2 0.68473(4) 0.17120(3) 0.070150(7) 0.03643(10) Uani d . 1 . .
Rh Rh3 0.30533(4) 0.65212(3) 0.096621(7) 0.03681(10) Uani d . 1 . .
P P1 0.86072(10) 0.52268(9) 0.27014(3) 0.0334(3) Uani d . 1 . .
P P2 0.61906(11) 0.47364(9) 0.23907(3) 0.0376(3) Uani d . 1 . .
P P21 0.68588(15) 0.12890(9) 0.11366(3) 0.0398(3) Uani d . 1 . .
P P22 0.90416(12) 0.17094(11) 0.07562(3) 0.0387(4) Uani d . 1 . .
P P31 0.11683(12) 0.73359(10) 0.09291(3) 0.0398(4) Uani d . 1 . .
P P32 0.32525(15) 0.68615(9) 0.05279(2) 0.0372(3) Uani d . 1 . .
C C1 1.0259(5) 0.4697(4) 0.21284(11) 0.0443(15) Uani d D 1 . .
H H1A 1.0760 0.4408 0.2277 0.053 Uiso calc PR 0.50 A 5
H H1B 1.0789 0.4382 0.2262 0.053 Uiso d PR 0.50 A 6
C C2 1.0220(5) 0.5638(4) 0.21560(12) 0.0462(16) Uani d D 1 C .
H H2A 1.0722 0.5886 0.2311 0.055 Uiso calc PR 0.50 B 3
H H2B 1.0696 0.5869 0.2311 0.055 Uiso d PR 0.50 B 4
C C3 1.0234(9) 0.6181(9) 0.1923(2) 0.045(4) Uiso d PD 0.50 C 3
H H3A 1.0627 0.5834 0.1775 0.053 Uiso calc PR 0.50 C 3
H H3B 1.0783 0.6722 0.1955 0.053 Uiso calc PR 0.50 C 3
C C4 0.8848(8) 0.6481(8) 0.1845(2) 0.042(3) Uiso d PD 0.50 C 3
H H4A 0.8855 0.6706 0.1659 0.051 Uiso calc PR 0.50 C 3
H H4B 0.8570 0.6984 0.1962 0.051 Uiso calc PR 0.50 C 3
C C3' 0.9846(14) 0.6392(10) 0.1936(3) 0.065(5) Uiso d PD 0.50 C 4
H H3C 0.9500 0.6932 0.2029 0.078 Uiso calc PR 0.50 C 4
H H3D 1.0654 0.6576 0.1842 0.078 Uiso calc PR 0.50 C 4
C C4' 0.8841(10) 0.6086(9) 0.1729(2) 0.060(4) Uiso d PD 0.50 C 4
H H4C 0.8501 0.6615 0.1629 0.072 Uiso calc PR 0.50 C 4
H H4D 0.9248 0.5662 0.1600 0.072 Uiso calc PR 0.50 C 4
C C5 0.7798(5) 0.5645(5) 0.18707(12) 0.0626(19) Uani d D 1 . .
H H5A 0.6873 0.5863 0.1862 0.075 Uiso calc PR 0.50 C 3
H H5B 0.6928 0.5915 0.1850 0.075 Uiso d PR 0.50 C 4
C C6 0.7889(5) 0.4703(5) 0.18289(11) 0.063(2) Uani d D 1 C .
H H6A 0.7077 0.4359 0.1783 0.076 Uiso calc PR 0.50 D 5
H H6B 0.7014 0.4440 0.1810 0.076 Uiso d PR 0.50 D 6
C C7 0.9149(9) 0.4465(8) 0.1687(2) 0.043(3) Uiso d PD 0.50 C 5
H H7A 0.9548 0.5015 0.1609 0.052 Uiso calc PR 0.50 C 5
H H7B 0.8975 0.4028 0.1541 0.052 Uiso calc PR 0.50 C 5
C C8 1.0077(12) 0.4043(9) 0.1895(2) 0.048(4) Uiso d PD 0.50 C 5
H H8A 0.9707 0.3464 0.1960 0.058 Uiso calc PR 0.50 C 5
H H8B 1.0935 0.3914 0.1811 0.058 Uiso calc PR 0.50 C 5
C C7' 0.8969(8) 0.3997(8) 0.1755(2) 0.040(3) Uiso d PD 0.50 C 6
H H7C 0.8748 0.3403 0.1835 0.048 Uiso calc PR 0.50 C 6
H H7D 0.9002 0.3922 0.1559 0.048 Uiso calc PR 0.50 C 6
C C8' 1.0314(9) 0.4306(9) 0.1857(2) 0.037(4) Uiso d PD 0.50 C 6
H H8C 1.0917 0.3781 0.1858 0.045 Uiso calc PR 0.50 C 6
H H8D 1.0674 0.4764 0.1733 0.045 Uiso calc PR 0.50 C 6
C C9 0.7140(4) 0.4873(4) 0.28857(9) 0.0419(13) Uani d . 1 . .
H H9A 0.7141 0.4208 0.2910 0.050 Uiso calc R 1 . .
H H9B 0.7128 0.5161 0.3064 0.050 Uiso calc R 1 . .
C C10 0.5960(4) 0.5158(4) 0.27287(10) 0.0389(13) Uani d . 1 . .
H H10A 0.5879 0.5825 0.2728 0.047 Uiso calc R 1 . .
H H10B 0.5157 0.4897 0.2808 0.047 Uiso calc R 1 . .
C C11 1.0028(5) 0.4737(4) 0.28699(11) 0.0421(14) Uani d . 1 . .
H H11A 1.0766 0.4749 0.2739 0.051 Uiso calc R 1 . .
C C12 1.0378(5) 0.5388(4) 0.30895(12) 0.0560(17) Uani d . 1 . .
H H12A 1.1288 0.5288 0.3150 0.067 Uiso calc R 1 . .
H H12B 0.9784 0.5310 0.3244 0.067 Uiso calc R 1 . .
C C13 1.0227(5) 0.6331(4) 0.29706(13) 0.0573(17) Uani d . 1 . .
H H13A 1.0945 0.6450 0.2843 0.069 Uiso calc R 1 . .
H H13B 1.0268 0.6792 0.3114 0.069 Uiso calc R 1 . .
C C14 0.8908(5) 0.6387(3) 0.28275(10) 0.0425(13) Uani d . 1 . .
H H14A 0.8236 0.6502 0.2968 0.051 Uiso calc R 1 . .
C C15 0.9866(6) 0.3764(4) 0.29560(13) 0.064(2) Uani d . 1 . .
H H15A 1.0675 0.3553 0.3040 0.096 Uiso calc R 1 . .
H H15B 0.9673 0.3388 0.2800 0.096 Uiso calc R 1 . .
H H15C 0.9144 0.3720 0.3084 0.096 Uiso calc R 1 . .
C C16 0.8791(5) 0.7152(3) 0.26294(12) 0.0620(16) Uani d . 1 . .
H H16A 0.8968 0.7728 0.2719 0.093 Uiso calc R 1 . .
H H16B 0.7905 0.7161 0.2555 0.093 Uiso calc R 1 . .
H H16C 0.9425 0.7063 0.2485 0.093 Uiso calc R 1 . .
C C17 0.4699(4) 0.4987(5) 0.21980(11) 0.0554(16) Uani d . 1 . .
H H17A 0.4949 0.5009 0.2005 0.067 Uiso calc R 1 . .
C C18 0.3837(5) 0.4154(5) 0.22387(14) 0.070(2) Uani d . 1 . .
H H18A 0.3379 0.4193 0.2412 0.084 Uiso calc R 1 . .
H H18B 0.3172 0.4117 0.2096 0.084 Uiso calc R 1 . .
C C19 0.4703(5) 0.3331(5) 0.22324(13) 0.0680(18) Uani d . 1 . .
H H19A 0.5005 0.3215 0.2048 0.082 Uiso calc R 1 . .
H H19B 0.4212 0.2794 0.2295 0.082 Uiso calc R 1 . .
C C20 0.5874(4) 0.3504(4) 0.24144(11) 0.0518(15) Uani d . 1 . .
H H20A 0.5594 0.3372 0.2601 0.062 Uiso calc R 1 . .
C C21 0.4052(6) 0.5867(4) 0.22654(14) 0.075(2) Uani d . 1 . .
H H21A 0.3279 0.5949 0.2152 0.113 Uiso calc R 1 . .
H H21B 0.4667 0.6365 0.2235 0.113 Uiso calc R 1 . .
H H21C 0.3787 0.5863 0.2453 0.113 Uiso calc R 1 . .
C C22 0.7015(6) 0.2899(3) 0.23517(13) 0.0694(17) Uani d . 1 . .
H H22A 0.6753 0.2265 0.2373 0.104 Uiso calc R 1 . .
H H22B 0.7738 0.3034 0.2474 0.104 Uiso calc R 1 . .
H H22C 0.7299 0.3004 0.2168 0.104 Uiso calc R 1 . .
C C31 0.4901(5) 0.2375(4) 0.06897(12) 0.0472(15) Uani d D 1 . .
H H31A 0.4595 0.2587 0.0868 0.057 Uiso calc R 1 . .
C C32 0.4687(4) 0.1448(4) 0.06465(12) 0.0498(17) Uani d D 1 . .
H H32A 0.4255 0.1122 0.0797 0.060 Uiso calc R 1 . .
C C33 0.4467(5) 0.1042(5) 0.03785(14) 0.083(2) Uani d D 1 . .
H H33A 0.3955 0.1476 0.0270 0.099 Uiso calc R 1 . .
H H33B 0.3929 0.0490 0.0400 0.099 Uiso calc R 1 . .
C C34 0.5688(6) 0.0794(6) 0.02254(15) 0.094(3) Uani d D 1 . .
H H34A 0.5913 0.0159 0.0269 0.113 Uiso calc R 1 . .
H H34B 0.5480 0.0817 0.0033 0.113 Uiso calc R 1 . .
C C35 0.6846(6) 0.1354(4) 0.02726(10) 0.0585(16) Uani d D 1 . .
H H35A 0.7680 0.1070 0.0210 0.070 Uiso calc R 1 . .
C C36 0.6906(7) 0.2298(4) 0.02921(10) 0.0593(16) Uani d D 1 . .
H H36A 0.7772 0.2561 0.0241 0.071 Uiso calc R 1 . .
C C37 0.5777(6) 0.2910(5) 0.02433(13) 0.090(3) Uani d D 1 . .
H H37A 0.5202 0.2631 0.0107 0.109 Uiso calc R 1 . .
H H37B 0.6106 0.3488 0.0170 0.109 Uiso calc R 1 . .
C C38 0.4976(7) 0.3108(5) 0.04901(12) 0.082(2) Uani d D 1 . .
H H38A 0.5346 0.3651 0.0578 0.098 Uiso calc R 1 . .
H H38B 0.4075 0.3260 0.0433 0.098 Uiso calc R 1 . .
C C39 0.8513(4) 0.1388(4) 0.12698(10) 0.0460(15) Uani d . 1 . .
H H39A 0.8702 0.2025 0.1318 0.055 Uiso calc R 1 . .
H H39B 0.8609 0.1011 0.1432 0.055 Uiso calc R 1 . .
C C40 0.9448(5) 0.1068(4) 0.10544(11) 0.0418(15) Uani d . 1 . .
H H40A 0.9338 0.0411 0.1022 0.050 Uiso calc R 1 . .
H H40B 1.0366 0.1183 0.1108 0.050 Uiso calc R 1 . .
C C41 0.5772(5) 0.1797(4) 0.13869(11) 0.0475(15) Uani d . 1 . .
H H41A 0.4928 0.1937 0.1295 0.057 Uiso calc R 1 . .
C C42 0.5498(6) 0.1038(5) 0.15788(13) 0.068(2) Uani d . 1 . .
H H42A 0.6250 0.0948 0.1700 0.082 Uiso calc R 1 . .
H H42B 0.4714 0.1177 0.1687 0.082 Uiso calc R 1 . .
C C43 0.5273(5) 0.0211(5) 0.14145(14) 0.071(2) Uani d . 1 . .
H H43A 0.4436 0.0265 0.1316 0.086 Uiso calc R 1 . .
H H43B 0.5223 -0.0329 0.1531 0.086 Uiso calc R 1 . .
C C44 0.6406(4) 0.0110(4) 0.12176(11) 0.0540(15) Uani d . 1 . .
H H44A 0.7155 -0.0157 0.1319 0.065 Uiso calc R 1 . .
C C45 0.6241(6) 0.2667(4) 0.15108(12) 0.073(2) Uani d . 1 . .
H H45A 0.5590 0.2883 0.1639 0.110 Uiso calc R 1 . .
H H45B 0.6365 0.3123 0.1371 0.110 Uiso calc R 1 . .
H H45C 0.7074 0.2561 0.1602 0.110 Uiso calc R 1 . .
C C46 0.6139(6) -0.0510(4) 0.09844(15) 0.076(2) Uani d . 1 . .
H H46A 0.5921 -0.1116 0.1050 0.115 Uiso calc R 1 . .
H H46B 0.6919 -0.0544 0.0871 0.115 Uiso calc R 1 . .
H H46C 0.5405 -0.0272 0.0880 0.115 Uiso calc R 1 . .
C C47 1.0193(5) 0.1383(5) 0.04934(12) 0.0551(17) Uani d . 1 . .
H H47A 0.9769 0.1515 0.0318 0.066 Uiso calc R 1 . .
C C48 1.1320(6) 0.2034(5) 0.05267(15) 0.081(2) Uani d . 1 . .
H H48A 1.1901 0.1832 0.0673 0.097 Uiso calc R 1 . .
H H48B 1.1838 0.2069 0.0360 0.097 Uiso calc R 1 . .
C C49 1.0735(7) 0.2941(5) 0.05912(15) 0.081(3) Uani d . 1 . .
H H49A 1.1432 0.3369 0.0645 0.098 Uiso calc R 1 . .
H H49B 1.0288 0.3190 0.0432 0.098 Uiso calc R 1 . .
C C50 0.9773(5) 0.2826(4) 0.08145(12) 0.0561(17) Uani d . 1 . .
H H50A 1.0296 0.2776 0.0982 0.067 Uiso calc R 1 . .
C C51 1.0593(6) 0.0383(5) 0.04937(14) 0.075(2) Uani d . 1 . .
H H51A 1.1193 0.0268 0.0345 0.113 Uiso calc R 1 . .
H H51B 0.9812 0.0004 0.0474 0.113 Uiso calc R 1 . .
H H51C 1.1028 0.0238 0.0662 0.113 Uiso calc R 1 . .
C C52 0.8835(7) 0.3609(4) 0.08534(14) 0.085(2) Uani d . 1 . .
H H52A 0.9331 0.4165 0.0886 0.127 Uiso calc R 1 . .
H H52B 0.8266 0.3484 0.1006 0.127 Uiso calc R 1 . .
H H52C 0.8299 0.3683 0.0693 0.127 Uiso calc R 1 . .
C C61 0.2458(6) 0.5608(4) 0.12921(12) 0.0613(18) Uani d D 1 . .
H H61A 0.1488 0.5543 0.1310 0.074 Uiso calc R 1 . .
C C62 0.2952(6) 0.6401(4) 0.14108(11) 0.0612(17) Uani d D 1 . .
H H62A 0.2276 0.6794 0.1497 0.073 Uiso calc R 1 . .
C C63 0.4270(6) 0.6461(6) 0.15322(12) 0.086(2) Uani d D 1 . .
H H63A 0.4506 0.5862 0.1606 0.103 Uiso calc R 1 . .
H H63B 0.4241 0.6897 0.1682 0.103 Uiso calc R 1 . .
C C64 0.5324(6) 0.6755(6) 0.13371(12) 0.087(2) Uani d D 1 . .
H H64A 0.5367 0.7424 0.1338 0.105 Uiso calc R 1 . .
H H64B 0.6176 0.6527 0.1403 0.105 Uiso calc R 1 . .
C C65 0.5158(5) 0.6449(5) 0.10556(12) 0.0596(19) Uani d D 1 . .
H H65A 0.5723 0.6777 0.0925 0.072 Uiso calc R 1 . .
C C66 0.4782(6) 0.5581(4) 0.09725(14) 0.0636(18) Uani d D 1 . .
H H66A 0.5112 0.5410 0.0792 0.076 Uiso calc R 1 . .
C C67 0.4544(6) 0.4795(5) 0.11517(14) 0.086(2) Uani d D 1 . .
H H67A 0.5153 0.4835 0.1305 0.104 Uiso calc R 1 . .
H H67B 0.4750 0.4232 0.1053 0.104 Uiso calc R 1 . .
C C68 0.3148(7) 0.4730(4) 0.12582(14) 0.091(2) Uani d D 1 . .
H H68A 0.2631 0.4348 0.1135 0.109 Uiso calc R 1 . .
H H68B 0.3171 0.4418 0.1433 0.109 Uiso calc R 1 . .
C C69 0.0849(5) 0.7563(4) 0.05786(11) 0.0496(16) Uani d . 1 . .
H H69A 0.0449 0.7027 0.0493 0.060 Uiso calc R 1 . .
H H69B 0.0240 0.8080 0.0560 0.060 Uiso calc R 1 . .
C C70 0.2147(5) 0.7783(4) 0.04481(12) 0.0558(16) Uani d . 1 . .
H H70A 0.2495 0.8362 0.0517 0.067 Uiso calc R 1 . .
H H70B 0.2040 0.7836 0.0253 0.067 Uiso calc R 1 . .
C C71 -0.0378(5) 0.6989(4) 0.10800(11) 0.0463(15) Uani d . 1 . .
H H71A -0.0154 0.6674 0.1250 0.056 Uiso calc R 1 . .
C C72 -0.1042(5) 0.7865(4) 0.11559(13) 0.0587(18) Uani d . 1 . .
H H72A -0.1437 0.8153 0.0997 0.070 Uiso calc R 1 . .
H H72B -0.1740 0.7752 0.1289 0.070 Uiso calc R 1 . .
C C73 -0.0009(5) 0.8454(4) 0.12709(12) 0.0633(16) Uani d . 1 . .
H H73A 0.0264 0.8218 0.1447 0.076 Uiso calc R 1 . .
H H73B -0.0353 0.9075 0.1296 0.076 Uiso calc R 1 . .
C C74 0.1158(5) 0.8475(4) 0.10829(12) 0.0570(16) Uani d . 1 . .
H H74A 0.0934 0.8912 0.0938 0.068 Uiso calc R 1 . .
C C75 -0.1210(5) 0.6336(5) 0.09196(15) 0.088(3) Uani d . 1 . .
H H75A -0.2000 0.6183 0.1021 0.131 Uiso calc R 1 . .
H H75B -0.0709 0.5783 0.0884 0.131 Uiso calc R 1 . .
H H75C -0.1459 0.6619 0.0750 0.131 Uiso calc R 1 . .
C C76 0.2408(6) 0.8800(4) 0.12044(16) 0.092(3) Uani d . 1 . .
H H76A 0.2282 0.9410 0.1276 0.138 Uiso calc R 1 . .
H H76B 0.3094 0.8813 0.1068 0.138 Uiso calc R 1 . .
H H76C 0.2668 0.8389 0.1348 0.138 Uiso calc R 1 . .
C C77 0.4794(5) 0.7060(4) 0.03511(12) 0.0466(15) Uani d . 1 . .
H H77A 0.5483 0.6686 0.0440 0.056 Uiso calc R 1 . .
C C78 0.4552(5) 0.6657(4) 0.00776(11) 0.0618(16) Uani d . 1 . .
H H78A 0.4007 0.7070 -0.0031 0.074 Uiso calc R 1 . .
H H78B 0.5391 0.6557 -0.0016 0.074 Uiso calc R 1 . .
C C79 0.3853(6) 0.5768(4) 0.01195(13) 0.0663(19) Uani d . 1 . .
H H79A 0.4455 0.5320 0.0200 0.080 Uiso calc R 1 . .
H H79B 0.3540 0.5527 -0.0053 0.080 Uiso calc R 1 . .
C C80 0.2696(4) 0.5941(4) 0.03052(11) 0.0470(15) Uani d . 1 . .
H H80A 0.1958 0.6179 0.0195 0.056 Uiso calc R 1 . .
C C81 0.5255(6) 0.8022(4) 0.03515(14) 0.074(2) Uani d . 1 . .
H H81A 0.6094 0.8062 0.0258 0.111 Uiso calc R 1 . .
H H81B 0.5365 0.8228 0.0536 0.111 Uiso calc R 1 . .
H H81C 0.4609 0.8404 0.0261 0.111 Uiso calc R 1 . .
C C82 0.2231(5) 0.5091(4) 0.04417(11) 0.0670(17) Uani d . 1 . .
H H82A 0.1949 0.4651 0.0307 0.101 Uiso calc R 1 . .
H H82B 0.1495 0.5236 0.0559 0.101 Uiso calc R 1 . .
H H82C 0.2947 0.4833 0.0547 0.101 Uiso calc R 1 . .
B B1 0.7819(5) 0.7243(5) 0.35410(13) 0.0457(17) Uani d D 1 . .
F F1 0.7859(3) 0.6327(2) 0.35020(7) 0.0892(12) Uani d D 1 . .
F F2 0.7065(3) 0.7637(2) 0.33541(6) 0.0820(11) Uani d D 1 . .
F F3 0.9076(2) 0.7578(2) 0.35287(7) 0.0726(11) Uani d D 1 . .
F F4 0.7329(3) 0.7410(2) 0.37907(6) 0.0874(12) Uani d D 1 . .
B B3 0.6346(7) 0.8352(6) 0.19316(15) 0.061(2) Uani d D 1 . .
F F9 0.7009(3) 0.8256(3) 0.16969(6) 0.0978(12) Uani d D 1 . .
F F10 0.5025(3) 0.8416(3) 0.18800(7) 0.0834(11) Uani d D 1 . .
F F11 0.6560(4) 0.7609(3) 0.20857(9) 0.1390(19) Uani d D 1 . .
F F12 0.6746(4) 0.9104(3) 0.20584(8) 0.1192(17) Uani d D 1 . .
B B2 0.7930(8) 0.5482(7) 0.02251(15) 0.100(4) Uani d D 1 . .
F F5 0.9082(5) 0.5195(5) 0.03039(12) 0.090(3) Uiso d PD 0.618(7) E 1
F F6 0.7925(6) 0.6469(3) 0.02415(12) 0.104(3) Uiso d PD 0.618(7) E 1
F F7 0.6990(6) 0.5245(4) 0.04215(11) 0.073(3) Uiso d PD 0.618(7) E 1
F F8 0.7524(7) 0.5256(5) -0.00082(11) 0.125(4) Uiso d PD 0.618(7) E 1
F F5' 0.8285(11) 0.4399(5) 0.0204(2) 0.126(5) Uiso d PD 0.382(7) E 2
F F6' 0.9221(9) 0.5735(7) 0.0278(2) 0.094(4) Uiso d PD 0.382(7) E 2
F F7' 0.7174(11) 0.5484(9) 0.0412(2) 0.107(6) Uiso d PD 0.382(7) E 2
F F8' 0.7640(8) 0.5615(7) -0.00230(17) 0.072(4) Uiso d PD 0.382(7) E 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Rh1 C1 . . 92.4(2) ?
C5 Rh1 C2 . . 81.2(2) ?
C1 Rh1 C2 . . 36.70(12) ?
C5 Rh1 C6 . . 37.33(13) ?
C1 Rh1 C6 . . 79.8(2) ?
C2 Rh1 C6 . . 91.7(2) ?
C5 Rh1 P2 . . 98.51(15) ?
C1 Rh1 P2 . . 153.42(15) ?
C2 Rh1 P2 . . 169.37(14) ?
C6 Rh1 P2 . . 94.43(15) ?
C5 Rh1 P1 . . 150.27(19) ?
C1 Rh1 P1 . . 99.46(15) ?
C2 Rh1 P1 . . 92.23(15) ?
C6 Rh1 P1 . . 172.15(19) ?
P2 Rh1 P1 . . 82.78(5) ?
C35 Rh2 C31 . . 94.5(2) ?
C35 Rh2 C36 . . 36.70(12) ?
C31 Rh2 C36 . . 80.1(2) ?
C35 Rh2 C32 . . 80.8(2) ?
C31 Rh2 C32 . . 36.52(12) ?
C36 Rh2 C32 . . 88.9(2) ?
C35 Rh2 P22 . . 96.78(17) ?
C31 Rh2 P22 . . 153.41(15) ?
C36 Rh2 P22 . . 94.91(18) ?
C32 Rh2 P22 . . 169.96(15) ?
C35 Rh2 P21 . . 150.21(16) ?
C31 Rh2 P21 . . 98.74(16) ?
C36 Rh2 P21 . . 172.88(16) ?
C32 Rh2 P21 . . 94.30(16) ?
P22 Rh2 P21 . . 82.97(6) ?
C65 Rh3 C61 . . 95.1(2) ?
C65 Rh3 C62 . . 80.7(2) ?
C61 Rh3 C62 . . 36.95(13) ?
C65 Rh3 C66 . . 36.71(13) ?
C61 Rh3 C66 . . 80.1(2) ?
C62 Rh3 C66 . . 88.5(2) ?
C65 Rh3 P32 . . 96.94(17) ?
C61 Rh3 P32 . . 151.68(16) ?
C62 Rh3 P32 . . 171.30(16) ?
C66 Rh3 P32 . . 94.59(18) ?
C65 Rh3 P31 . . 150.34(18) ?
C61 Rh3 P31 . . 98.63(16) ?
C62 Rh3 P31 . . 94.82(17) ?
C66 Rh3 P31 . . 172.70(18) ?
P32 Rh3 P31 . . 83.09(5) ?
C11 P1 C9 . . 107.7(2) ?
C11 P1 C14 . . 94.4(2) ?
C9 P1 C14 . . 103.1(2) ?
C11 P1 Rh1 . . 122.41(18) ?
C9 P1 Rh1 . . 109.67(15) ?
C14 P1 Rh1 . . 117.27(17) ?
C10 P2 C17 . . 108.2(2) ?
C10 P2 C20 . . 104.7(2) ?
C17 P2 C20 . . 95.0(3) ?
C10 P2 Rh1 . . 109.00(15) ?
C17 P2 Rh1 . . 124.76(19) ?
C20 P2 Rh1 . . 113.03(15) ?
C39 P21 C41 . . 106.2(3) ?
C39 P21 C44 . . 103.2(2) ?
C41 P21 C44 . . 94.8(3) ?
C39 P21 Rh2 . . 109.54(17) ?
C41 P21 Rh2 . . 122.78(19) ?
C44 P21 Rh2 . . 118.00(19) ?
C40 P22 C47 . . 107.9(3) ?
C40 P22 C50 . . 104.1(3) ?
C47 P22 C50 . . 95.1(3) ?
C40 P22 Rh2 . . 109.13(16) ?
C47 P22 Rh2 . . 123.43(19) ?
C50 P22 Rh2 . . 115.00(19) ?
C69 P31 C71 . . 107.3(3) ?
C69 P31 C74 . . 103.5(3) ?
C71 P31 C74 . . 94.4(2) ?
C69 P31 Rh3 . . 109.15(18) ?
C71 P31 Rh3 . . 123.37(19) ?
C74 P31 Rh3 . . 116.79(19) ?
C70 P32 C77 . . 108.0(3) ?
C70 P32 C80 . . 103.1(3) ?
C77 P32 C80 . . 95.1(2) ?
C70 P32 Rh3 . . 108.96(18) ?
C77 P32 Rh3 . . 125.7(2) ?
C80 P32 Rh3 . . 113.30(19) ?
C2 C1 C8' . . 118.7(7) ?
C2 C1 C8 . . 134.5(7) ?
C2 C1 Rh1 . . 72.6(3) ?
C8' C1 Rh1 . . 113.4(4) ?
C8 C1 Rh1 . . 105.3(5) ?
C2 C1 H1A . . 111.4 ?
C8' C1 H1A . . 120.0 ?
C8 C1 H1A . . 111.4 ?
Rh1 C1 H1A . . 111.4 ?
C2 C1 H1B . . 114.7 ?
C8' C1 H1B . . 115.1 ?
C8 C1 H1B . . 107.1 ?
Rh1 C1 H1B . . 115.5 ?
C1 C2 C3 . . 118.8(8) ?
C1 C2 C3' . . 128.7(7) ?
C1 C2 Rh1 . . 70.8(3) ?
C3 C2 Rh1 . . 114.1(5) ?
C3' C2 Rh1 . . 101.6(6) ?
C1 C2 H2A . . 115.3 ?
C3 C2 H2A . . 115.3 ?
C3' C2 H2A . . 113.6 ?
Rh1 C2 H2A . . 115.3 ?
C1 C2 H2B . . 114.3 ?
C3 C2 H2B . . 116.9 ?
Rh1 C2 H2B . . 113.6 ?
C2 C3 C4 . . 111.4(8) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 111.6(8) ?
C3 C4 H4A . . 109.3 ?
C5 C4 H4A . . 109.3 ?
C3 C4 H4B . . 109.3 ?
C5 C4 H4B . . 109.3 ?
H4A C4 H4B . . 108.0 ?
C4' C3' C2 . . 114.9(10) ?
C4' C3' H3C . . 108.6 ?
C2 C3' H3C . . 108.6 ?
C4' C3' H3D . . 108.6 ?
C2 C3' H3D . . 108.6 ?
H3C C3' H3D . . 107.5 ?
C5 C4' C3' . . 107.2(10) ?
C5 C4' H4C . . 110.3 ?
C3' C4' H4C . . 110.3 ?
C5 C4' H4D . . 110.3 ?
C3' C4' H4D . . 110.3 ?
H4C C4' H4D . . 108.5 ?
C6 C5 C4' . . 108.9(8) ?
C6 C5 C4 . . 133.4(6) ?
C6 C5 Rh1 . . 74.2(3) ?
C4 C5 Rh1 . . 103.0(5) ?
C6 C5 H5A . . 111.9 ?
C4' C5 H5A . . 122.2 ?
C4 C5 H5A . . 111.9 ?
Rh1 C5 H5A . . 111.9 ?
C6 C5 H5B . . 116.4 ?
C4' C5 H5B . . 115.8 ?
C4 C5 H5B . . 106.3 ?
Rh1 C5 H5B . . 117.1 ?
C5 C6 C7 . . 110.8(7) ?
C5 C6 C7' . . 137.7(7) ?
C5 C6 Rh1 . . 68.5(3) ?
C7 C6 Rh1 . . 111.2(5) ?
C7' C6 Rh1 . . 105.4(5) ?
C5 C6 H6A . . 118.7 ?
C7 C6 H6A . . 118.7 ?
C7' C6 H6A . . 101.2 ?
Rh1 C6 H6A . . 118.7 ?
C5 C6 H6B . . 110.3 ?
C7 C6 H6B . . 129.6 ?
C7' C6 H6B . . 110.9 ?
Rh1 C6 H6B . . 110.1 ?
C6 C7 C8 . . 107.4(9) ?
C6 C7 H7A . . 110.2 ?
C8 C7 H7A . . 110.2 ?
C6 C7 H7B . . 110.2 ?
C8 C7 H7B . . 110.2 ?
H7A C7 H7B . . 108.5 ?
C1 C8 C7 . . 109.7(9) ?
C1 C8 H8A . . 109.7 ?
C7 C8 H8A . . 109.7 ?
C1 C8 H8B . . 109.7 ?
C7 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C8' C7' C6 . . 110.8(8) ?
C8' C7' H7C . . 109.5 ?
C6 C7' H7C . . 109.5 ?
C8' C7' H7D . . 109.5 ?
C6 C7' H7D . . 109.5 ?
H7C C7' H7D . . 108.1 ?
C1 C8' C7' . . 112.8(8) ?
C1 C8' H8C . . 109.0 ?
C7' C8' H8C . . 109.0 ?
C1 C8' H8D . . 109.0 ?
C7' C8' H8D . . 109.0 ?
H8C C8' H8D . . 107.8 ?
C10 C9 P1 . . 108.2(3) ?
C10 C9 H9A . . 110.1 ?
P1 C9 H9A . . 110.1 ?
C10 C9 H9B . . 110.1 ?
P1 C9 H9B . . 110.1 ?
H9A C9 H9B . . 108.4 ?
C9 C10 P2 . . 106.8(3) ?
C9 C10 H10A . . 110.4 ?
P2 C10 H10A . . 110.4 ?
C9 C10 H10B . . 110.4 ?
P2 C10 H10B . . 110.4 ?
H10A C10 H10B . . 108.6 ?
C12 C11 C15 . . 115.2(5) ?
C12 C11 P1 . . 105.9(4) ?
C15 C11 P1 . . 114.9(4) ?
C12 C11 H11A . . 106.8 ?
C15 C11 H11A . . 106.8 ?
P1 C11 H11A . . 106.8 ?
C11 C12 C13 . . 105.9(5) ?
C11 C12 H12A . . 110.6 ?
C13 C12 H12A . . 110.6 ?
C11 C12 H12B . . 110.6 ?
C13 C12 H12B . . 110.6 ?
H12A C12 H12B . . 108.7 ?
C12 C13 C14 . . 108.8(4) ?
C12 C13 H13A . . 109.9 ?
C14 C13 H13A . . 109.9 ?
C12 C13 H13B . . 109.9 ?
C14 C13 H13B . . 109.9 ?
H13A C13 H13B . . 108.3 ?
C16 C14 C13 . . 114.8(4) ?
C16 C14 P1 . . 117.0(4) ?
C13 C14 P1 . . 104.8(4) ?
C16 C14 H14A . . 106.5 ?
C13 C14 H14A . . 106.5 ?
P1 C14 H14A . . 106.5 ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C21 C17 C18 . . 114.4(4) ?
C21 C17 P2 . . 114.9(4) ?
C18 C17 P2 . . 104.2(4) ?
C21 C17 H17A . . 107.6 ?
C18 C17 H17A . . 107.6 ?
P2 C17 H17A . . 107.6 ?
C19 C18 C17 . . 107.9(5) ?
C19 C18 H18A . . 110.1 ?
C17 C18 H18A . . 110.1 ?
C19 C18 H18B . . 110.1 ?
C17 C18 H18B . . 110.1 ?
H18A C18 H18B . . 108.4 ?
C18 C19 C20 . . 108.3(5) ?
C18 C19 H19A . . 110.0 ?
C20 C19 H19A . . 110.0 ?
C18 C19 H19B . . 110.0 ?
C20 C19 H19B . . 110.0 ?
H19A C19 H19B . . 108.4 ?
C22 C20 C19 . . 112.6(5) ?
C22 C20 P2 . . 115.8(3) ?
C19 C20 P2 . . 105.3(4) ?
C22 C20 H20A . . 107.6 ?
C19 C20 H20A . . 107.6 ?
P2 C20 H20A . . 107.6 ?
C17 C21 H21A . . 109.5 ?
C17 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C17 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C32 C31 C38 . . 128.2(6) ?
C32 C31 Rh2 . . 73.3(3) ?
C38 C31 Rh2 . . 107.2(4) ?
C32 C31 H31A . . 113.3 ?
C38 C31 H31A . . 113.3 ?
Rh2 C31 H31A . . 113.3 ?
C31 C32 C33 . . 123.8(6) ?
C31 C32 Rh2 . . 70.1(3) ?
C33 C32 Rh2 . . 109.1(3) ?
C31 C32 H32A . . 115.0 ?
C33 C32 H32A . . 115.0 ?
Rh2 C32 H32A . . 115.0 ?
C32 C33 C34 . . 115.6(5) ?
C32 C33 H33A . . 108.4 ?
C34 C33 H33A . . 108.4 ?
C32 C33 H33B . . 108.4 ?
C34 C33 H33B . . 108.4 ?
H33A C33 H33B . . 107.4 ?
C35 C34 C33 . . 116.7(5) ?
C35 C34 H34A . . 108.1 ?
C33 C34 H34A . . 108.1 ?
C35 C34 H34B . . 108.1 ?
C33 C34 H34B . . 108.1 ?
H34A C34 H34B . . 107.3 ?
C36 C35 C34 . . 127.6(7) ?
C36 C35 Rh2 . . 72.2(3) ?
C34 C35 Rh2 . . 107.0(4) ?
C36 C35 H35A . . 113.7 ?
C34 C35 H35A . . 113.7 ?
Rh2 C35 H35A . . 113.7 ?
C35 C36 C37 . . 124.1(7) ?
C35 C36 Rh2 . . 71.1(3) ?
C37 C36 Rh2 . . 111.5(4) ?
C35 C36 H36A . . 114.2 ?
C37 C36 H36A . . 114.2 ?
Rh2 C36 H36A . . 114.2 ?
C36 C37 C38 . . 113.8(5) ?
C36 C37 H37A . . 108.8 ?
C38 C37 H37A . . 108.8 ?
C36 C37 H37B . . 108.8 ?
C38 C37 H37B . . 108.8 ?
H37A C37 H37B . . 107.7 ?
C31 C38 C37 . . 116.2(5) ?
C31 C38 H38A . . 108.2 ?
C37 C38 H38A . . 108.2 ?
C31 C38 H38B . . 108.2 ?
C37 C38 H38B . . 108.2 ?
H38A C38 H38B . . 107.4 ?
C40 C39 P21 . . 107.4(4) ?
C40 C39 H39A . . 110.2 ?
P21 C39 H39A . . 110.2 ?
C40 C39 H39B . . 110.2 ?
P21 C39 H39B . . 110.2 ?
H39A C39 H39B . . 108.5 ?
C39 C40 P22 . . 106.2(4) ?
C39 C40 H40A . . 110.5 ?
P22 C40 H40A . . 110.5 ?
C39 C40 H40B . . 110.5 ?
P22 C40 H40B . . 110.5 ?
H40A C40 H40B . . 108.7 ?
C42 C41 C45 . . 115.5(5) ?
C42 C41 P21 . . 104.2(4) ?
C45 C41 P21 . . 115.9(4) ?
C42 C41 H41A . . 106.8 ?
C45 C41 H41A . . 106.8 ?
P21 C41 H41A . . 106.8 ?
C43 C42 C41 . . 106.6(6) ?
C43 C42 H42A . . 110.4 ?
C41 C42 H42A . . 110.4 ?
C43 C42 H42B . . 110.4 ?
C41 C42 H42B . . 110.4 ?
H42A C42 H42B . . 108.6 ?
C42 C43 C44 . . 108.7(5) ?
C42 C43 H43A . . 110.0 ?
C44 C43 H43A . . 110.0 ?
C42 C43 H43B . . 110.0 ?
C44 C43 H43B . . 110.0 ?
H43A C43 H43B . . 108.3 ?
C46 C44 C43 . . 115.0(5) ?
C46 C44 P21 . . 116.5(4) ?
C43 C44 P21 . . 103.9(4) ?
C46 C44 H44A . . 107.0 ?
C43 C44 H44A . . 107.0 ?
P21 C44 H44A . . 107.0 ?
C41 C45 H45A . . 109.5 ?
C41 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C41 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C48 C47 C51 . . 114.2(5) ?
C48 C47 P22 . . 104.1(4) ?
C51 C47 P22 . . 115.1(4) ?
C48 C47 H47A . . 107.7 ?
C51 C47 H47A . . 107.7 ?
P22 C47 H47A . . 107.7 ?
C49 C48 C47 . . 106.7(5) ?
C49 C48 H48A . . 110.4 ?
C47 C48 H48A . . 110.4 ?
C49 C48 H48B . . 110.4 ?
C47 C48 H48B . . 110.4 ?
H48A C48 H48B . . 108.6 ?
C50 C49 C48 . . 108.7(5) ?
C50 C49 H49A . . 110.0 ?
C48 C49 H49A . . 110.0 ?
C50 C49 H49B . . 110.0 ?
C48 C49 H49B . . 109.9 ?
H49A C49 H49B . . 108.3 ?
C49 C50 C52 . . 115.1(5) ?
C49 C50 P22 . . 104.5(5) ?
C52 C50 P22 . . 116.6(4) ?
C49 C50 H50A . . 106.6 ?
C52 C50 H50A . . 106.6 ?
P22 C50 H50A . . 106.6 ?
C47 C51 H51A . . 109.5 ?
C47 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C47 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C62 C61 C68 . . 127.2(6) ?
C62 C61 Rh3 . . 72.8(3) ?
C68 C61 Rh3 . . 108.5(4) ?
C62 C61 H61A . . 113.4 ?
C68 C61 H61A . . 113.4 ?
Rh3 C61 H61A . . 113.4 ?
C61 C62 C63 . . 123.4(6) ?
C61 C62 Rh3 . . 70.2(3) ?
C63 C62 Rh3 . . 111.3(4) ?
C61 C62 H62A . . 114.6 ?
C63 C62 H62A . . 114.6 ?
Rh3 C62 H62A . . 114.6 ?
C62 C63 C64 . . 113.4(5) ?
C62 C63 H63A . . 108.9 ?
C64 C63 H63A . . 108.9 ?
C62 C63 H63B . . 108.9 ?
C64 C63 H63B . . 108.9 ?
H63A C63 H63B . . 107.7 ?
C65 C64 C63 . . 116.2(6) ?
C65 C64 H64A . . 108.2 ?
C63 C64 H64A . . 108.2 ?
C65 C64 H64B . . 108.2 ?
C63 C64 H64B . . 108.2 ?
H64A C64 H64B . . 107.4 ?
C66 C65 C64 . . 126.2(6) ?
C66 C65 Rh3 . . 73.5(3) ?
C64 C65 Rh3 . . 106.9(4) ?
C66 C65 H65A . . 114.0 ?
C64 C65 H65A . . 114.0 ?
Rh3 C65 H65A . . 114.0 ?
C65 C66 C67 . . 125.3(7) ?
C65 C66 Rh3 . . 69.8(3) ?
C67 C66 Rh3 . . 111.2(4) ?
C65 C66 H66A . . 114.0 ?
C67 C66 H66A . . 114.0 ?
Rh3 C66 H66A . . 114.0 ?
C66 C67 C68 . . 114.4(5) ?
C66 C67 H67A . . 108.7 ?
C68 C67 H67A . . 108.7 ?
C66 C67 H67B . . 108.7 ?
C68 C67 H67B . . 108.7 ?
H67A C67 H67B . . 107.6 ?
C61 C68 C67 . . 115.4(5) ?
C61 C68 H68A . . 108.4 ?
C67 C68 H68A . . 108.4 ?
C61 C68 H68B . . 108.4 ?
C67 C68 H68B . . 108.4 ?
H68A C68 H68B . . 107.5 ?
C70 C69 P31 . . 107.4(4) ?
C70 C69 H69A . . 110.2 ?
P31 C69 H69A . . 110.2 ?
C70 C69 H69B . . 110.2 ?
P31 C69 H69B . . 110.2 ?
H69A C69 H69B . . 108.5 ?
C69 C70 P32 . . 106.9(4) ?
C69 C70 H70A . . 110.3 ?
P32 C70 H70A . . 110.3 ?
C69 C70 H70B . . 110.3 ?
P32 C70 H70B . . 110.3 ?
H70A C70 H70B . . 108.6 ?
C72 C71 C75 . . 115.3(5) ?
C72 C71 P31 . . 104.7(4) ?
C75 C71 P31 . . 116.4(4) ?
C72 C71 H71A . . 106.6 ?
C75 C71 H71A . . 106.6 ?
P31 C71 H71A . . 106.6 ?
C73 C72 C71 . . 106.3(4) ?
C73 C72 H72A . . 110.5 ?
C71 C72 H72A . . 110.5 ?
C73 C72 H72B . . 110.5 ?
C71 C72 H72B . . 110.5 ?
H72A C72 H72B . . 108.7 ?
C72 C73 C74 . . 109.2(5) ?
C72 C73 H73A . . 109.8 ?
C74 C73 H73A . . 109.8 ?
C72 C73 H73B . . 109.8 ?
C74 C73 H73B . . 109.8 ?
H73A C73 H73B . . 108.3 ?
C76 C74 C73 . . 115.1(5) ?
C76 C74 P31 . . 117.2(4) ?
C73 C74 P31 . . 104.2(4) ?
C76 C74 H74A . . 106.5 ?
C73 C74 H74A . . 106.5 ?
P31 C74 H74A . . 106.5 ?
C71 C75 H75A . . 109.5 ?
C71 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C71 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C74 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C74 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C81 C77 C78 . . 115.2(5) ?
C81 C77 P32 . . 115.0(4) ?
C78 C77 P32 . . 103.6(4) ?
C81 C77 H77A . . 107.6 ?
C78 C77 H77A . . 107.6 ?
P32 C77 H77A . . 107.6 ?
C79 C78 C77 . . 107.0(5) ?
C79 C78 H78A . . 110.3 ?
C77 C78 H78A . . 110.3 ?
C79 C78 H78B . . 110.3 ?
C77 C78 H78B . . 110.3 ?
H78A C78 H78B . . 108.6 ?
C78 C79 C80 . . 107.9(5) ?
C78 C79 H79A . . 110.1 ?
C80 C79 H79A . . 110.1 ?
C78 C79 H79B . . 110.1 ?
C80 C79 H79B . . 110.1 ?
H79A C79 H79B . . 108.4 ?
C82 C80 C79 . . 112.5(5) ?
C82 C80 P32 . . 115.8(4) ?
C79 C80 P32 . . 104.7(3) ?
C82 C80 H80A . . 107.8 ?
C79 C80 H80A . . 107.8 ?
P32 C80 H80A . . 107.8 ?
C77 C81 H81A . . 109.5 ?
C77 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C77 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
C80 C82 H82A . . 109.5 ?
C80 C82 H82B . . 109.5 ?
H82A C82 H82B . . 109.5 ?
C80 C82 H82C . . 109.5 ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
F2 B1 F1 . . 110.2(5) ?
F2 B1 F4 . . 110.4(5) ?
F1 B1 F4 . . 108.6(5) ?
F2 B1 F3 . . 110.3(5) ?
F1 B1 F3 . . 108.7(5) ?
F4 B1 F3 . . 108.5(5) ?
F12 B3 F11 . . 110.4(6) ?
F12 B3 F9 . . 110.0(6) ?
F11 B3 F9 . . 109.1(6) ?
F12 B3 F10 . . 109.3(6) ?
F11 B3 F10 . . 108.7(6) ?
F9 B3 F10 . . 109.3(5) ?
F7' B2 F8' . . 126.5(9) ?
F7' B2 F5 . . 109.9(9) ?
F8 B2 F5 . . 118.7(7) ?
F8' B2 F5 . . 122.9(8) ?
F7' B2 F6' . . 116.9(8) ?
F8' B2 F6' . . 111.1(8) ?
F8 B2 F7 . . 110.5(8) ?
F8' B2 F7 . . 123.4(8) ?
F5 B2 F7 . . 108.6(7) ?
F6' B2 F7 . . 124.9(7) ?
F8 B2 F6 . . 108.0(7) ?
F5 B2 F6 . . 107.9(7) ?
F7 B2 F6 . . 101.8(5) ?
F7' B2 F5' . . 101.2(8) ?
F8' B2 F5' . . 97.8(7) ?
F6' B2 F5' . . 93.6(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C5 . 2.163(6) ?
Rh1 C1 . 2.209(5) ?
Rh1 C2 . 2.232(5) ?
Rh1 C6 . 2.236(5) ?
Rh1 P2 . 2.2737(13) ?
Rh1 P1 . 2.2786(14) ?
Rh2 C35 . 2.215(5) ?
Rh2 C31 . 2.218(5) ?
Rh2 C36 . 2.229(5) ?
Rh2 C32 . 2.259(5) ?
Rh2 P22 . 2.2602(14) ?
Rh2 P21 . 2.2702(15) ?
Rh3 C65 . 2.200(5) ?
Rh3 C61 . 2.205(5) ?
Rh3 C62 . 2.239(5) ?
Rh3 C66 . 2.249(6) ?
Rh3 P32 . 2.2642(14) ?
Rh3 P31 . 2.2797(14) ?
P1 C11 . 1.830(5) ?
P1 C9 . 1.837(4) ?
P1 C14 . 1.853(5) ?
P2 C10 . 1.821(5) ?
P2 C17 . 1.843(5) ?
P2 C20 . 1.852(6) ?
P21 C39 . 1.825(5) ?
P21 C41 . 1.837(5) ?
P21 C44 . 1.847(6) ?
P22 C40 . 1.819(5) ?
P22 C47 . 1.832(6) ?
P22 C50 . 1.834(6) ?
P31 C69 . 1.820(6) ?
P31 C71 . 1.826(5) ?
P31 C74 . 1.850(6) ?
P32 C70 . 1.814(5) ?
P32 C77 . 1.832(5) ?
P32 C80 . 1.850(5) ?
C1 C2 . 1.398(4) ?
C1 C8' . 1.479(12) ?
C1 C8 . 1.530(13) ?
C1 H1A . 1.0000 ?
C1 H1B . 1.0000 ?
C2 C3 . 1.416(12) ?
C2 C3' . 1.614(14) ?
C2 H2A . 1.0000 ?
C2 H2B . 1.0000 ?
C3 C4 . 1.535(5) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.641(12) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C3' C4' . 1.529(5) ?
C3' H3C . 0.9900 ?
C3' H3D . 0.9900 ?
C4' C5 . 1.439(12) ?
C4' H4C . 0.9900 ?
C4' H4D . 0.9900 ?
C5 C6 . 1.410(4) ?
C5 H5A . 1.0000 ?
C5 H5B . 1.0000 ?
C6 C7 . 1.514(11) ?
C6 C7' . 1.564(11) ?
C6 H6A . 1.0000 ?
C6 H6B . 1.0000 ?
C7 C8 . 1.542(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C7' C8' . 1.536(5) ?
C7' H7C . 0.9900 ?
C7' H7D . 0.9900 ?
C8' H8C . 0.9900 ?
C8' H8D . 0.9900 ?
C9 C10 . 1.501(6) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.506(7) ?
C11 C15 . 1.509(8) ?
C11 H11A . 1.0000 ?
C12 C13 . 1.523(8) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.529(7) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C16 . 1.509(7) ?
C14 H14A . 1.0000 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C21 . 1.497(8) ?
C17 C18 . 1.527(8) ?
C17 H17A . 1.0000 ?
C18 C19 . 1.505(8) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.528(7) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C22 . 1.503(7) ?
C20 H20A . 1.0000 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C31 C32 . 1.403(4) ?
C31 C38 . 1.476(8) ?
C31 H31A . 1.0000 ?
C32 C33 . 1.489(7) ?
C32 H32A . 1.0000 ?
C33 C34 . 1.510(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.464(8) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.399(4) ?
C35 H35A . 1.0000 ?
C36 C37 . 1.486(8) ?
C36 H36A . 1.0000 ?
C37 C38 . 1.513(4) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.518(7) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.503(8) ?
C41 C45 . 1.506(8) ?
C41 H41A . 1.0000 ?
C42 C43 . 1.491(9) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C44 . 1.530(7) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 C46 . 1.510(8) ?
C44 H44A . 1.0000 ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C47 C48 . 1.510(8) ?
C47 C51 . 1.533(8) ?
C47 H47A . 1.0000 ?
C48 C49 . 1.502(9) ?
C48 H48A . 0.9900 ?
C48 H48B . 0.9900 ?
C49 C50 . 1.500(8) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C50 C52 . 1.515(8) ?
C50 H50A . 1.0000 ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C61 C62 . 1.409(4) ?
C61 C68 . 1.486(7) ?
C61 H61A . 1.0000 ?
C62 C63 . 1.481(8) ?
C62 H62A . 1.0000 ?
C63 C64 . 1.520(4) ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C64 C65 . 1.492(8) ?
C64 H64A . 0.9900 ?
C64 H64B . 0.9900 ?
C65 C66 . 1.402(5) ?
C65 H65A . 1.0000 ?
C66 C67 . 1.488(8) ?
C66 H66A . 1.0000 ?
C67 C68 . 1.527(5) ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C68 H68A . 0.9900 ?
C68 H68B . 0.9900 ?
C69 C70 . 1.515(7) ?
C69 H69A . 0.9900 ?
C69 H69B . 0.9900 ?
C70 H70A . 0.9900 ?
C70 H70B . 0.9900 ?
C71 C72 . 1.509(7) ?
C71 C75 . 1.517(7) ?
C71 H71A . 1.0000 ?
C72 C73 . 1.486(8) ?
C72 H72A . 0.9900 ?
C72 H72B . 0.9900 ?
C73 C74 . 1.521(7) ?
C73 H73A . 0.9900 ?
C73 H73B . 0.9900 ?
C74 C76 . 1.496(7) ?
C74 H74A . 1.0000 ?
C75 H75A . 0.9800 ?
C75 H75B . 0.9800 ?
C75 H75C . 0.9800 ?
C76 H76A . 0.9800 ?
C76 H76B . 0.9800 ?
C76 H76C . 0.9800 ?
C77 C81 . 1.497(7) ?
C77 C78 . 1.516(8) ?
C77 H77A . 1.0000 ?
C78 C79 . 1.509(8) ?
C78 H78A . 0.9900 ?
C78 H78B . 0.9900 ?
C79 C80 . 1.527(7) ?
C79 H79A . 0.9900 ?
C79 H79B . 0.9900 ?
C80 C82 . 1.507(7) ?
C80 H80A . 1.0000 ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
C82 H82A . 0.9800 ?
C82 H82B . 0.9800 ?
C82 H82C . 0.9800 ?
B1 F2 . 1.346(6) ?
B1 F1 . 1.368(7) ?
B1 F4 . 1.371(7) ?
B1 F3 . 1.379(6) ?
B3 F12 . 1.344(8) ?
B3 F11 . 1.360(8) ?
B3 F9 . 1.366(7) ?
B3 F10 . 1.378(7) ?
B2 F7' . 1.213(10) ?
B2 F8 . 1.285(9) ?
B2 F8' . 1.294(11) ?
B2 F5 . 1.313(9) ?
B2 F6' . 1.398(11) ?
B2 F7 . 1.419(9) ?
B2 F6 . 1.460(10) ?
B2 F5' . 1.644(12) ?
