#------------------------------------------------------------------------------
#$Date: 2024-08-03 05:10:41 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572246.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_1572246
loop_
_publ_author_name
'Lerch, Timothy G.'
'Gau, Michael'
'Albert, Daniel R.'
'Rajaseelan, Edward'
_publ_section_title
;
 [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           TK4108
_journal_issue                   8
_journal_name_full               IUCrData
_journal_paper_doi               10.1107/S2414314624007454
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Rh (C8 H12) (C8 H15 N3) (C18 H15 P)] B F4'
_chemical_formula_moiety         'C34 H42 N3 P Rh +, B F4 -'
_chemical_formula_sum            'C34 H42 B F4 N3 P Rh'
_chemical_formula_weight         713.39
_chemical_name_systematic
'[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                99.270(2)
_cell_angle_beta                 93.906(2)
_cell_angle_gamma                118.766(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0296(3)
_cell_length_b                   10.3718(3)
_cell_length_c                   18.1424(4)
_cell_measurement_reflns_used    24773
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3210
_cell_measurement_theta_min      2.2330
_cell_volume                     1609.45(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.511
_refine_diff_density_min         -1.080
_refine_ls_abs_structure_details
;
Flack x determined using 5836 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.029(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15088
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+0.5161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                13740
_reflns_number_total             15088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tk4108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1609.47(9)
_cod_database_code               1572246
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.928
loop_
_space_group_symop_operation_xyz
'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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.37193(4) 0.44291(4) 1.05195(2) 0.01839(12) Uani d 1 . .
P P1 0.2676(2) 0.3571(2) 0.92393(10) 0.0209(4) Uani d 1 . .
N N1 0.1208(7) 0.5098(7) 1.0896(3) 0.0287(12) Uani d 1 . .
N N2 0.0659(7) 0.6073(7) 1.0954(3) 0.0297(12) Uani d 1 . .
N N3 0.2903(8) 0.6987(7) 1.0545(3) 0.0276(12) Uani d 1 . .
C C1 0.2574(9) 0.5596(9) 1.0644(4) 0.0250(16) Uani d 1 . .
C C2 0.1698(7) 0.7192(8) 1.0741(4) 0.0281(14) Uani d 1 . .
H H2 0.165092 0.807911 1.071937 0.034 Uiso calc 1 . .
C C3 0.0256(8) 0.3582(8) 1.1035(5) 0.0345(16) Uani d 1 . .
H H3A 0.083615 0.303285 1.098427 0.041 Uiso calc 1 . .
H H3B -0.069026 0.301672 1.064678 0.041 Uiso calc 1 . .
C C4 -0.0190(9) 0.3642(9) 1.1814(5) 0.0381(17) Uani d 1 . .
H H4A -0.088158 0.261541 1.187122 0.057 Uiso calc 1 . .
H H4B -0.071816 0.422936 1.187507 0.057 Uiso calc 1 . .
H H4C 0.073962 0.412030 1.219987 0.057 Uiso calc 1 . .
C C5 0.4182(8) 0.7952(9) 1.0209(4) 0.0312(15) Uani d 1 . .
H H5A 0.381174 0.781082 0.966642 0.037 Uiso calc 1 . .
H H5B 0.496867 0.763687 1.023905 0.037 Uiso calc 1 . .
C C6 0.4922(8) 0.9587(8) 1.0579(4) 0.0327(15) Uani d 1 . .
H H6 0.410132 0.987045 1.060647 0.039 Uiso calc 1 . .
C C7 0.6059(9) 1.0527(9) 1.0102(5) 0.0396(18) Uani d 1 . .
H H7A 0.678330 1.016096 1.000976 0.059 Uiso calc 1 . .
H H7B 0.663184 1.158704 1.037307 0.059 Uiso calc 1 . .
H H7C 0.549224 1.043543 0.961654 0.059 Uiso calc 1 . .
C C8 0.5722(9) 0.9875(10) 1.1382(5) 0.0399(17) Uani d 1 . .
H H8A 0.497170 0.924182 1.167018 0.060 Uiso calc 1 . .
H H8B 0.615963 1.093976 1.162930 0.060 Uiso calc 1 . .
H H8C 0.655018 0.962959 1.136197 0.060 Uiso calc 1 . .
C C9 0.3857(8) 0.4998(8) 0.8729(4) 0.0251(13) Uani d 1 . .
C C10 0.5391(8) 0.6020(8) 0.9045(4) 0.0259(13) Uani d 1 . .
H H10 0.580519 0.595211 0.951506 0.031 Uiso calc 1 . .
C C11 0.6322(8) 0.7130(8) 0.8689(4) 0.0316(15) Uani d 1 . .
H H11 0.737716 0.779861 0.890352 0.038 Uiso calc 1 . .
C C12 0.5703(10) 0.7264(9) 0.8008(4) 0.0371(17) Uani d 1 . .
H H12 0.632014 0.805371 0.777058 0.045 Uiso calc 1 . .
C C13 0.4172(9) 0.6229(10) 0.7684(4) 0.0351(16) Uani d 1 . .
H H13 0.375949 0.629427 0.721327 0.042 Uiso calc 1 . .
C C14 0.3259(8) 0.5123(9) 0.8033(4) 0.0313(15) Uani d 1 . .
H H14 0.221501 0.443304 0.780758 0.038 Uiso calc 1 . .
C C15 0.2629(7) 0.1842(8) 0.8756(4) 0.0262(13) Uani d 1 . .
C C16 0.3457(9) 0.1843(10) 0.8164(4) 0.0366(17) Uani d 1 . .
H H16 0.398519 0.272464 0.797102 0.044 Uiso calc 1 . .
C C17 0.3504(9) 0.0567(11) 0.7866(5) 0.047(2) Uani d 1 . .
H H17 0.407399 0.057897 0.746747 0.057 Uiso calc 1 . .
C C18 0.2734(10) -0.0747(10) 0.8133(5) 0.047(2) Uani d 1 . .
H H18 0.278777 -0.161938 0.792593 0.056 Uiso calc 1 . .
C C19 0.1903(10) -0.0755(10) 0.8698(5) 0.0401(19) Uani d 1 . .
H H19 0.136714 -0.164718 0.888261 0.048 Uiso calc 1 . .
C C20 0.1825(8) 0.0532(8) 0.9013(4) 0.0278(14) Uani d 1 . .
H H20 0.122405 0.050244 0.939923 0.033 Uiso calc 1 . .
C C21 0.0720(8) 0.3266(8) 0.8986(4) 0.0243(14) Uani d 1 . .
C C22 -0.0583(8) 0.1847(8) 0.8783(4) 0.0271(14) Uani d 1 . .
H H22 -0.048015 0.097459 0.873023 0.033 Uiso calc 1 . .
C C23 -0.2036(8) 0.1692(9) 0.8656(4) 0.0327(16) Uani d 1 . .
H H23 -0.292064 0.071238 0.852093 0.039 Uiso calc 1 . .
C C24 -0.2216(8) 0.2935(10) 0.8723(4) 0.0342(16) Uani d 1 . .
H H24 -0.321888 0.281275 0.863550 0.041 Uiso calc 1 . .
C C25 -0.0923(8) 0.4376(10) 0.8920(4) 0.0332(16) Uani d 1 . .
H H25 -0.103899 0.524097 0.897197 0.040 Uiso calc 1 . .
C C26 0.0545(8) 0.4537(8) 0.9039(4) 0.0273(14) Uani d 1 . .
H H26 0.143124 0.551656 0.915819 0.033 Uiso calc 1 . .
C C27 0.5324(10) 0.3584(9) 1.0335(5) 0.0249(9) Uani d 1 . .
H H27 0.526628 0.315767 0.979107 0.030 Uiso calc 1 . .
C C28 0.4182(8) 0.2608(8) 1.0673(4) 0.0248(8) Uani d 1 . .
H H28 0.344994 0.161411 1.032437 0.030 Uiso calc 1 . .
C C29 0.4340(8) 0.2524(8) 1.1503(4) 0.0290(9) Uani d 1 . .
H H29A 0.371626 0.145953 1.154031 0.035 Uiso calc 1 . .
H H29B 0.543194 0.286840 1.169527 0.035 Uiso calc 1 . .
C C30 0.3829(8) 0.3469(8) 1.2002(4) 0.0292(9) Uani d 1 . .
H H30A 0.433736 0.370508 1.253181 0.035 Uiso calc 1 . .
H H30B 0.270166 0.286561 1.198645 0.035 Uiso calc 1 . .
C C31 0.4201(9) 0.4951(9) 1.1771(4) 0.0283(9) Uani d 1 . .
H H31 0.368593 0.547936 1.202330 0.034 Uiso calc 1 . .
C C32 0.5541(8) 0.5877(8) 1.1532(4) 0.0286(9) Uani d 1 . .
H H32 0.581468 0.695999 1.163289 0.034 Uiso calc 1 . .
C C33 0.6937(8) 0.5643(8) 1.1506(4) 0.0280(9) Uani d 1 . .
H H33A 0.695674 0.507604 1.189269 0.034 Uiso calc 1 . .
H H33B 0.789246 0.663942 1.163880 0.034 Uiso calc 1 . .
C C34 0.6924(8) 0.4783(8) 1.0726(4) 0.0267(8) Uani d 1 . .
H H34A 0.739640 0.550969 1.040035 0.032 Uiso calc 1 . .
H H34B 0.756311 0.430809 1.079328 0.032 Uiso calc 1 . .
Rh Rh1' -0.30754(4) 0.16819(4) 0.54548(2) 0.01794(12) Uani d 1 . .
P P1' -0.33122(17) 0.18483(19) 0.41940(9) 0.0182(3) Uani d 1 . .
N N1' -0.5965(7) 0.1941(7) 0.5643(3) 0.0277(12) Uani d 1 . .
N N2' -0.6483(7) 0.2947(8) 0.5817(4) 0.0350(14) Uani d 1 . .
N N3' -0.3968(6) 0.4103(7) 0.5856(3) 0.0263(11) Uani d 1 . .
C C1' -0.4451(8) 0.2603(9) 0.5656(4) 0.0231(15) Uani d 1 . .
C C2' -0.5245(8) 0.4232(9) 0.5937(4) 0.0323(15) Uani d 1 . .
H H2' -0.521925 0.516955 0.606750 0.039 Uiso calc 1 . .
C C3' -0.7094(8) 0.0336(9) 0.5485(4) 0.0318(15) Uani d 1 . .
H H3'A -0.755330 0.008215 0.594342 0.038 Uiso calc 1 . .
H H3'B -0.656619 -0.024956 0.536251 0.038 Uiso calc 1 . .
C C4' -0.8378(9) -0.0117(10) 0.4826(5) 0.0388(17) Uani d 1 . .
H H4'A -0.911323 -0.120026 0.474029 0.058 Uiso calc 1 . .
H H4'B -0.793067 0.010723 0.436718 0.058 Uiso calc 1 . .
H H4'C -0.891248 0.044967 0.494734 0.058 Uiso calc 1 . .
C C5' -0.2378(8) 0.5324(8) 0.5908(4) 0.0270(13) Uani d 1 . .
H H5'A -0.230872 0.577080 0.545979 0.032 Uiso calc 1 . .
H H5'B -0.168451 0.489484 0.589641 0.032 Uiso calc 1 . .
C C6' -0.1816(8) 0.6576(8) 0.6627(4) 0.0298(14) Uani d 1 . .
H H6' -0.257116 0.694491 0.665291 0.036 Uiso calc 1 . .
C C7' -0.0273(9) 0.7875(9) 0.6568(5) 0.0385(17) Uani d 1 . .
H H7'A 0.050135 0.755519 0.657473 0.058 Uiso calc 1 . .
H H7'B 0.003866 0.872260 0.699807 0.058 Uiso calc 1 . .
H H7'C -0.035695 0.818915 0.609407 0.058 Uiso calc 1 . .
C C8' -0.1733(10) 0.5997(9) 0.7340(4) 0.0368(17) Uani d 1 . .
H H8'A -0.275564 0.517405 0.736632 0.055 Uiso calc 1 . .
H H8'B -0.138914 0.681962 0.778749 0.055 Uiso calc 1 . .
H H8'C -0.099948 0.562693 0.732563 0.055 Uiso calc 1 . .
C C9' -0.3310(7) 0.3517(7) 0.3987(3) 0.0223(12) Uani d 1 . .
C C10' -0.2087(8) 0.4634(7) 0.3730(4) 0.0259(13) Uani d 1 . .
H H10' -0.124489 0.450046 0.361608 0.031 Uiso calc 1 . .
C C11' -0.2089(8) 0.5946(8) 0.3640(4) 0.0305(15) Uani d 1 . .
H H11' -0.125718 0.669254 0.345831 0.037 Uiso calc 1 . .
C C12' -0.3316(9) 0.6160(8) 0.3818(4) 0.0324(15) Uani d 1 . .
H H12' -0.330661 0.706217 0.376793 0.039 Uiso calc 1 . .
C C13' -0.4533(8) 0.5063(8) 0.4064(4) 0.0283(14) Uani d 1 . .
H H13' -0.536914 0.520409 0.418097 0.034 Uiso calc 1 . .
C C14' -0.4544(8) 0.3744(8) 0.4143(4) 0.0243(13) Uani d 1 . .
H H14' -0.540121 0.298502 0.430423 0.029 Uiso calc 1 . .
C C15' -0.1893(8) 0.1649(7) 0.3684(3) 0.0224(12) Uani d 1 . .
C C16' -0.0320(8) 0.2722(8) 0.3934(4) 0.0276(14) Uani d 1 . .
H H16' -0.002065 0.358709 0.432365 0.033 Uiso calc 1 . .
C C17' 0.0795(8) 0.2505(9) 0.3605(5) 0.0348(16) Uani d 1 . .
H H17' 0.185545 0.322988 0.377386 0.042 Uiso calc 1 . .
C C18' 0.0380(9) 0.1254(10) 0.3039(5) 0.0378(17) Uani d 1 . .
H H18' 0.115320 0.111868 0.282248 0.045 Uiso calc 1 . .
C C19' -0.1165(9) 0.0195(9) 0.2786(4) 0.0324(15) Uani d 1 . .
H H19' -0.145555 -0.066225 0.239251 0.039 Uiso calc 1 . .
C C20' -0.2290(8) 0.0395(8) 0.3113(4) 0.0263(13) Uani d 1 . .
H H20' -0.334744 -0.034021 0.294311 0.032 Uiso calc 1 . .
C C21' -0.5153(6) 0.0283(7) 0.3674(3) 0.0194(11) Uani d 1 . .
C C22' -0.5830(7) -0.1071(8) 0.3910(4) 0.0270(13) Uani d 1 . .
H H22' -0.533669 -0.116060 0.434959 0.032 Uiso calc 1 . .
C C23' -0.7211(8) -0.2292(8) 0.3516(4) 0.0336(16) Uani d 1 . .
H H23' -0.764379 -0.321992 0.367477 0.040 Uiso calc 1 . .
C C24' -0.7962(8) -0.2154(9) 0.2886(4) 0.0320(15) Uani d 1 . .
H H24' -0.891240 -0.298811 0.261693 0.038 Uiso calc 1 . .
C C25' -0.7340(8) -0.0826(8) 0.2652(4) 0.0292(14) Uani d 1 . .
H H25' -0.786931 -0.074098 0.222446 0.035 Uiso calc 1 . .
C C26' -0.5930(8) 0.0413(8) 0.3036(4) 0.0249(13) Uani d 1 . .
H H26' -0.550025 0.133120 0.286803 0.030 Uiso calc 1 . .
C C27' -0.0969(7) 0.1462(7) 0.5524(4) 0.0212(12) Uani d 1 . .
H H27' -0.026273 0.196341 0.517012 0.025 Uiso calc 1 . .
C C28' -0.2235(9) 0.0073(8) 0.5178(4) 0.0238(15) Uani d 1 . .
H H28' -0.226223 -0.024195 0.462387 0.029 Uiso calc 1 . .
C C29' -0.3087(9) -0.1220(8) 0.5551(4) 0.0287(15) Uani d 1 . .
H H29C -0.251029 -0.176795 0.557268 0.034 Uiso calc 1 . .
H H29D -0.411092 -0.192822 0.523498 0.034 Uiso calc 1 . .
C C30' -0.3314(8) -0.0732(8) 0.6355(4) 0.0285(14) Uani d 1 . .
H H30C -0.421029 -0.159097 0.648284 0.034 Uiso calc 1 . .
H H30D -0.239049 -0.046110 0.671854 0.034 Uiso calc 1 . .
C C31' -0.3579(7) 0.0599(8) 0.6437(3) 0.0255(13) Uani d 1 . .
H H31' -0.460695 0.036623 0.657588 0.031 Uiso calc 1 . .
C C32' -0.2456(9) 0.2096(9) 0.6699(4) 0.0263(16) Uani d 1 . .
H H32' -0.283070 0.272386 0.699277 0.032 Uiso calc 1 . .
C C33' -0.0763(8) 0.2717(8) 0.6884(4) 0.0236(13) Uani d 1 . .
H H33C -0.050708 0.264014 0.740640 0.028 Uiso calc 1 . .
H H33D -0.022521 0.379961 0.687040 0.028 Uiso calc 1 . .
C C34' -0.0169(7) 0.1899(8) 0.6338(4) 0.0251(13) Uani d 1 . .
H H34C 0.095348 0.256144 0.636344 0.030 Uiso calc 1 . .
H H34D -0.032710 0.097768 0.650280 0.030 Uiso calc 1 . .
F F1 0.7916(6) 0.8417(6) 1.0710(4) 0.0515(13) Uani d 1 . .
F F2 0.9662(7) 1.0421(6) 1.0313(4) 0.0536(14) Uani d 1 . .
F F3 1.0502(8) 0.9503(8) 1.1177(3) 0.071(2) Uani d 1 . .
F F4 0.9502(5) 0.8151(5) 0.9960(3) 0.0373(10) Uani d 1 . .
B B1 0.9416(10) 0.9128(10) 1.0536(5) 0.0312(17) Uani d 1 . .
F F5 0.1255(16) 0.5093(16) 0.5876(9) 0.060(3) Uani d 0.5 A 1
F F5* 0.2022(19) 0.5151(17) 0.5939(9) 0.065(3) Uani d 0.5 A 2
F F6 0.298(3) 0.755(3) 0.6206(9) 0.040(3) Uani d 0.5 A 1
F F6* 0.303(3) 0.762(3) 0.5970(11) 0.055(5) Uani d 0.5 A 2
F F7 0.1238(17) 0.6497(17) 0.5094(8) 0.052(3) Uani d 0.5 A 1
F F7* 0.0761(16) 0.5857(18) 0.5254(9) 0.058(3) Uani d 0.5 A 2
F F8 0.320(2) 0.598(2) 0.5211(10) 0.057(3) Uani d 0.5 A 1
F F8* 0.298(2) 0.606(2) 0.4955(8) 0.056(4) Uani d 0.5 A 2
B B2 0.2230(11) 0.6249(11) 0.5550(6) 0.0387(17) Uani d 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'
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'
N N 0.0061 0.0033 '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
C1 Rh1 P1 . . 89.6(2) ?
C1 Rh1 C27 . . 168.5(3) ?
C1 Rh1 C28 . . 154.6(3) ?
C1 Rh1 C31 . . 85.6(3) ?
C1 Rh1 C32 . . 95.0(3) ?
C27 Rh1 P1 . . 90.3(2) ?
C27 Rh1 C28 . . 36.5(3) ?
C27 Rh1 C31 . . 96.6(3) ?
C27 Rh1 C32 . . 80.6(3) ?
C28 Rh1 P1 . . 98.75(18) ?
C28 Rh1 C31 . . 81.3(3) ?
C28 Rh1 C32 . . 87.1(3) ?
C31 Rh1 P1 . . 167.8(2) ?
C31 Rh1 C32 . . 36.0(3) ?
C32 Rh1 P1 . . 156.0(2) ?
C9 P1 Rh1 . . 109.1(2) ?
C9 P1 C15 . . 104.3(3) ?
C9 P1 C21 . . 103.9(3) ?
C15 P1 Rh1 . . 116.3(2) ?
C15 P1 C21 . . 105.9(3) ?
C21 P1 Rh1 . . 116.0(2) ?
N2 N1 C3 . . 119.7(6) ?
C1 N1 N2 . . 114.8(6) ?
C1 N1 C3 . . 125.3(6) ?
C2 N2 N1 . . 102.8(6) ?
C1 N3 C2 . . 106.9(6) ?
C1 N3 C5 . . 125.0(6) ?
C2 N3 C5 . . 127.7(6) ?
N1 C1 Rh1 . . 124.4(6) ?
N1 C1 N3 . . 102.4(7) ?
N3 C1 Rh1 . . 133.2(6) ?
N2 C2 N3 . . 113.1(6) ?
N2 C2 H2 . . 123.4 ?
N3 C2 H2 . . 123.4 ?
N1 C3 H3A . . 109.2 ?
N1 C3 H3B . . 109.2 ?
N1 C3 C4 . . 111.9(6) ?
H3A C3 H3B . . 107.9 ?
C4 C3 H3A . . 109.2 ?
C4 C3 H3B . . 109.2 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 H5A . . 108.8 ?
N3 C5 H5B . . 108.8 ?
N3 C5 C6 . . 113.7(6) ?
H5A C5 H5B . . 107.7 ?
C6 C5 H5A . . 108.8 ?
C6 C5 H5B . . 108.8 ?
C5 C6 H6 . . 108.7 ?
C5 C6 C7 . . 109.5(7) ?
C5 C6 C8 . . 110.0(6) ?
C7 C6 H6 . . 108.7 ?
C8 C6 H6 . . 108.7 ?
C8 C6 C7 . . 111.3(6) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 P1 . . 119.0(5) ?
C10 C9 C14 . . 118.6(6) ?
C14 C9 P1 . . 122.5(5) ?
C9 C10 H10 . . 119.4 ?
C11 C10 C9 . . 121.2(6) ?
C11 C10 H10 . . 119.4 ?
C10 C11 H11 . . 120.2 ?
C10 C11 C12 . . 119.6(7) ?
C12 C11 H11 . . 120.2 ?
C11 C12 H12 . . 120.3 ?
C13 C12 C11 . . 119.4(7) ?
C13 C12 H12 . . 120.3 ?
C12 C13 H13 . . 119.6 ?
C14 C13 C12 . . 120.8(7) ?
C14 C13 H13 . . 119.6 ?
C9 C14 H14 . . 119.8 ?
C13 C14 C9 . . 120.4(7) ?
C13 C14 H14 . . 119.8 ?
C16 C15 P1 . . 121.6(6) ?
C20 C15 P1 . . 119.0(5) ?
C20 C15 C16 . . 119.2(7) ?
C15 C16 H16 . . 120.1 ?
C17 C16 C15 . . 119.8(8) ?
C17 C16 H16 . . 120.1 ?
C16 C17 H17 . . 119.2 ?
C16 C17 C18 . . 121.6(8) ?
C18 C17 H17 . . 119.2 ?
C17 C18 H18 . . 120.7 ?
C19 C18 C17 . . 118.6(8) ?
C19 C18 H18 . . 120.7 ?
C18 C19 H19 . . 119.4 ?
C18 C19 C20 . . 121.2(9) ?
C20 C19 H19 . . 119.4 ?
C15 C20 C19 . . 119.6(7) ?
C15 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C22 C21 P1 . . 123.1(5) ?
C22 C21 C26 . . 118.9(6) ?
C26 C21 P1 . . 118.0(5) ?
C21 C22 H22 . . 119.8 ?
C21 C22 C23 . . 120.4(7) ?
C23 C22 H22 . . 119.8 ?
C22 C23 H23 . . 119.5 ?
C24 C23 C22 . . 120.9(7) ?
C24 C23 H23 . . 119.5 ?
C23 C24 H24 . . 120.1 ?
C23 C24 C25 . . 119.8(6) ?
C25 C24 H24 . . 120.1 ?
C24 C25 H25 . . 120.3 ?
C24 C25 C26 . . 119.5(7) ?
C26 C25 H25 . . 120.3 ?
C21 C26 H26 . . 119.8 ?
C25 C26 C21 . . 120.5(7) ?
C25 C26 H26 . . 119.8 ?
Rh1 C27 H27 . . 113.8 ?
C28 C27 Rh1 . . 72.2(4) ?
C28 C27 H27 . . 113.8 ?
C28 C27 C34 . . 125.9(7) ?
C34 C27 Rh1 . . 109.4(5) ?
C34 C27 H27 . . 113.8 ?
Rh1 C28 H28 . . 113.6 ?
C27 C28 Rh1 . . 71.3(4) ?
C27 C28 H28 . . 113.6 ?
C27 C28 C29 . . 125.7(6) ?
C29 C28 Rh1 . . 111.5(5) ?
C29 C28 H28 . . 113.6 ?
C28 C29 H29A . . 108.9 ?
C28 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.7 ?
C30 C29 C28 . . 113.4(6) ?
C30 C29 H29A . . 108.9 ?
C30 C29 H29B . . 108.9 ?
C29 C30 H30A . . 108.8 ?
C29 C30 H30B . . 108.8 ?
C29 C30 C31 . . 113.9(6) ?
H30A C30 H30B . . 107.7 ?
C31 C30 H30A . . 108.8 ?
C31 C30 H30B . . 108.8 ?
Rh1 C31 H31 . . 114.6 ?
C30 C31 Rh1 . . 106.5(5) ?
C30 C31 H31 . . 114.6 ?
C32 C31 Rh1 . . 72.9(4) ?
C32 C31 C30 . . 125.2(7) ?
C32 C31 H31 . . 114.6 ?
Rh1 C32 H32 . . 113.9 ?
C31 C32 Rh1 . . 71.1(4) ?
C31 C32 H32 . . 113.9 ?
C31 C32 C33 . . 125.2(6) ?
C33 C32 Rh1 . . 110.9(5) ?
C33 C32 H32 . . 113.9 ?
C32 C33 H33A . . 108.9 ?
C32 C33 H33B . . 108.9 ?
C32 C33 C34 . . 113.4(5) ?
H33A C33 H33B . . 107.7 ?
C34 C33 H33A . . 108.9 ?
C34 C33 H33B . . 108.9 ?
C27 C34 C33 . . 112.7(6) ?
C27 C34 H34A . . 109.0 ?
C27 C34 H34B . . 109.0 ?
C33 C34 H34A . . 109.0 ?
C33 C34 H34B . . 109.0 ?
H34A C34 H34B . . 107.8 ?
C1' Rh1' P1' . . 89.8(2) ?
C1' Rh1' C27' . . 159.2(3) ?
C1' Rh1' C28' . . 163.4(3) ?
C1' Rh1' C31' . . 93.4(3) ?
C1' Rh1' C32' . . 87.5(3) ?
C27' Rh1' P1' . . 98.72(16) ?
C28' Rh1' P1' . . 90.87(19) ?
C28' Rh1' C27' . . 36.4(3) ?
C28' Rh1' C31' . . 79.7(3) ?
C28' Rh1' C32' . . 95.5(3) ?
C31' Rh1' P1' . . 157.09(18) ?
C31' Rh1' C27' . . 86.1(2) ?
C32' Rh1' P1' . . 166.5(2) ?
C32' Rh1' C27' . . 79.8(3) ?
C32' Rh1' C31' . . 36.4(3) ?
C9' P1' Rh1' . . 118.0(2) ?
C15' P1' Rh1' . . 114.5(2) ?
C15' P1' C9' . . 105.8(3) ?
C21' P1' Rh1' . . 109.4(2) ?
C21' P1' C9' . . 103.9(3) ?
C21' P1' C15' . . 103.7(3) ?
N2' N1' C3' . . 117.9(6) ?
C1' N1' N2' . . 113.4(6) ?
C1' N1' C3' . . 128.7(6) ?
C2' N2' N1' . . 103.1(6) ?
C1' N3' C2' . . 107.2(6) ?
C1' N3' C5' . . 125.1(6) ?
C2' N3' C5' . . 127.5(6) ?
N1' C1' Rh1' . . 130.2(6) ?
N1' C1' N3' . . 103.8(6) ?
N3' C1' Rh1' . . 126.0(5) ?
N2' C2' N3' . . 112.4(7) ?
N2' C2' H2' . . 123.8 ?
N3' C2' H2' . . 123.8 ?
N1' C3' H3'A . . 109.2 ?
N1' C3' H3'B . . 109.2 ?
N1' C3' C4' . . 112.1(6) ?
H3'A C3' H3'B . . 107.9 ?
C4' C3' H3'A . . 109.2 ?
C4' C3' H3'B . . 109.2 ?
C3' C4' H4'A . . 109.5 ?
C3' C4' H4'B . . 109.5 ?
C3' C4' H4'C . . 109.5 ?
H4'A C4' H4'B . . 109.5 ?
H4'A C4' H4'C . . 109.5 ?
H4'B C4' H4'C . . 109.5 ?
N3' C5' H5'A . . 108.9 ?
N3' C5' H5'B . . 108.9 ?
N3' C5' C6' . . 113.5(6) ?
H5'A C5' H5'B . . 107.7 ?
C6' C5' H5'A . . 108.9 ?
C6' C5' H5'B . . 108.9 ?
C5' C6' H6' . . 108.1 ?
C7' C6' C5' . . 109.1(6) ?
C7' C6' H6' . . 108.1 ?
C7' C6' C8' . . 111.6(6) ?
C8' C6' C5' . . 111.7(6) ?
C8' C6' H6' . . 108.1 ?
C6' C7' H7'A . . 109.5 ?
C6' C7' H7'B . . 109.5 ?
C6' C7' H7'C . . 109.5 ?
H7'A C7' H7'B . . 109.5 ?
H7'A C7' H7'C . . 109.5 ?
H7'B C7' H7'C . . 109.5 ?
C6' C8' H8'A . . 109.5 ?
C6' C8' H8'B . . 109.5 ?
C6' C8' H8'C . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
C10' C9' P1' . . 123.0(5) ?
C10' C9' C14' . . 118.1(6) ?
C14' C9' P1' . . 118.7(5) ?
C9' C10' H10' . . 119.7 ?
C9' C10' C11' . . 120.7(6) ?
C11' C10' H10' . . 119.7 ?
C10' C11' H11' . . 120.0 ?
C10' C11' C12' . . 120.0(6) ?
C12' C11' H11' . . 120.0 ?
C11' C12' H12' . . 120.1 ?
C13' C12' C11' . . 119.8(6) ?
C13' C12' H12' . . 120.1 ?
C12' C13' H13' . . 119.9 ?
C12' C13' C14' . . 120.2(7) ?
C14' C13' H13' . . 119.9 ?
C9' C14' H14' . . 119.4 ?
C13' C14' C9' . . 121.2(6) ?
C13' C14' H14' . . 119.4 ?
C16' C15' P1' . . 118.5(5) ?
C20' C15' P1' . . 122.4(5) ?
C20' C15' C16' . . 118.7(6) ?
C15' C16' H16' . . 120.2 ?
C17' C16' C15' . . 119.5(7) ?
C17' C16' H16' . . 120.2 ?
C16' C17' H17' . . 119.5 ?
C18' C17' C16' . . 121.0(7) ?
C18' C17' H17' . . 119.5 ?
C17' C18' H18' . . 120.1 ?
C17' C18' C19' . . 119.9(7) ?
C19' C18' H18' . . 120.1 ?
C18' C19' H19' . . 120.2 ?
C18' C19' C20' . . 119.6(7) ?
C20' C19' H19' . . 120.2 ?
C15' C20' C19' . . 121.2(6) ?
C15' C20' H20' . . 119.4 ?
C19' C20' H20' . . 119.4 ?
C22' C21' P1' . . 119.8(5) ?
C22' C21' C26' . . 118.7(6) ?
C26' C21' P1' . . 121.6(5) ?
C21' C22' H22' . . 119.5 ?
C23' C22' C21' . . 121.1(6) ?
C23' C22' H22' . . 119.5 ?
C22' C23' H23' . . 120.1 ?
C22' C23' C24' . . 119.7(7) ?
C24' C23' H23' . . 120.1 ?
C23' C24' H24' . . 119.8 ?
C25' C24' C23' . . 120.4(6) ?
C25' C24' H24' . . 119.8 ?
C24' C25' H25' . . 119.6 ?
C24' C25' C26' . . 120.7(6) ?
C26' C25' H25' . . 119.6 ?
C21' C26' H26' . . 120.3 ?
C25' C26' C21' . . 119.4(6) ?
C25' C26' H26' . . 120.3 ?
Rh1' C27' H27' . . 113.8 ?
C28' C27' Rh1' . . 71.1(4) ?
C28' C27' H27' . . 113.8 ?
C28' C27' C34' . . 125.3(6) ?
C34' C27' Rh1' . . 111.3(4) ?
C34' C27' H27' . . 113.8 ?
Rh1' C28' H28' . . 114.0 ?
C27' C28' Rh1' . . 72.5(4) ?
C27' C28' H28' . . 114.0 ?
C27' C28' C29' . . 126.0(6) ?
C29' C28' Rh1' . . 108.3(5) ?
C29' C28' H28' . . 114.0 ?
C28' C29' H29C . . 108.9 ?
C28' C29' H29D . . 108.9 ?
C28' C29' C30' . . 113.5(6) ?
H29C C29' H29D . . 107.7 ?
C30' C29' H29C . . 108.9 ?
C30' C29' H29D . . 108.9 ?
C29' C30' H30C . . 109.1 ?
C29' C30' H30D . . 109.1 ?
H30C C30' H30D . . 107.9 ?
C31' C30' C29' . . 112.4(5) ?
C31' C30' H30C . . 109.1 ?
C31' C30' H30D . . 109.1 ?
Rh1' C31' H31' . . 113.2 ?
C30' C31' Rh1' . . 112.6(4) ?
C30' C31' H31' . . 113.2 ?
C32' C31' Rh1' . . 71.8(4) ?
C32' C31' C30' . . 125.6(6) ?
C32' C31' H31' . . 113.2 ?
Rh1' C32' H32' . . 113.8 ?
C31' C32' Rh1' . . 71.9(4) ?
C31' C32' H32' . . 113.8 ?
C31' C32' C33' . . 127.1(7) ?
C33' C32' Rh1' . . 107.9(5) ?
C33' C32' H32' . . 113.8 ?
C32' C33' H33C . . 109.0 ?
C32' C33' H33D . . 109.0 ?
C32' C33' C34' . . 113.0(6) ?
H33C C33' H33D . . 107.8 ?
C34' C33' H33C . . 109.0 ?
C34' C33' H33D . . 109.0 ?
C27' C34' C33' . . 112.8(5) ?
C27' C34' H34C . . 109.0 ?
C27' C34' H34D . . 109.0 ?
C33' C34' H34C . . 109.0 ?
C33' C34' H34D . . 109.0 ?
H34C C34' H34D . . 107.8 ?
F2 B1 F1 . . 107.8(7) ?
F2 B1 F3 . . 109.5(8) ?
F3 B1 F1 . . 110.0(8) ?
F4 B1 F1 . . 108.0(7) ?
F4 B1 F2 . . 110.9(7) ?
F4 B1 F3 . . 110.5(6) ?
F5 B2 F6 . . 102.2(12) ?
F5 B2 F7 . . 104.3(11) ?
F5* B2 F8* . . 106.1(12) ?
F6* B2 F5* . . 113.4(14) ?
F6* B2 F7* . . 113.8(17) ?
F6* B2 F8* . . 110.8(16) ?
F7 B2 F6 . . 106.1(14) ?
F7* B2 F5* . . 103.7(12) ?
F7* B2 F8* . . 108.5(11) ?
F8 B2 F5 . . 113.8(13) ?
F8 B2 F6 . . 113.7(15) ?
F8 B2 F7 . . 115.5(12) ?
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 P1 . 2.3211(18) ?
Rh1 C1 . 2.030(8) ?
Rh1 C27 . 2.193(8) ?
Rh1 C28 . 2.204(6) ?
Rh1 C31 . 2.210(7) ?
Rh1 C32 . 2.232(7) ?
P1 C9 . 1.831(7) ?
P1 C15 . 1.842(7) ?
P1 C21 . 1.842(7) ?
N1 N2 . 1.359(8) ?
N1 C1 . 1.353(10) ?
N1 C3 . 1.471(10) ?
N2 C2 . 1.271(10) ?
N3 C1 . 1.363(10) ?
N3 C2 . 1.384(9) ?
N3 C5 . 1.444(10) ?
C2 H2 . 0.9500 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.513(11) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.494(11) ?
C6 H6 . 1.0000 ?
C6 C7 . 1.529(11) ?
C6 C8 . 1.525(11) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.391(10) ?
C9 C14 . 1.413(9) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.379(10) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.402(10) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.394(12) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.363(11) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.402(10) ?
C15 C20 . 1.384(11) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.371(12) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.392(15) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.363(13) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.406(11) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.385(10) ?
C21 C26 . 1.401(10) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.385(9) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.372(12) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.394(12) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.396(9) ?
C26 H26 . 0.9500 ?
C27 H27 . 1.0000 ?
C27 C28 . 1.376(11) ?
C27 C34 . 1.505(11) ?
C28 H28 . 1.0000 ?
C28 C29 . 1.524(9) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.518(10) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C30 C31 . 1.535(10) ?
C31 H31 . 1.0000 ?
C31 C32 . 1.374(11) ?
C32 H32 . 1.0000 ?
C32 C33 . 1.535(10) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C34 . 1.542(10) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
Rh1' P1' . 2.3260(15) ?
Rh1' C1' . 2.043(8) ?
Rh1' C27' . 2.229(6) ?
Rh1' C28' . 2.211(7) ?
Rh1' C31' . 2.216(6) ?
Rh1' C32' . 2.216(7) ?
P1' C9' . 1.828(7) ?
P1' C15' . 1.824(7) ?
P1' C21' . 1.822(6) ?
N1' N2' . 1.377(9) ?
N1' C1' . 1.328(9) ?
N1' C3' . 1.457(10) ?
N2' C2' . 1.282(10) ?
N3' C1' . 1.362(10) ?
N3' C2' . 1.366(9) ?
N3' C5' . 1.467(9) ?
C2' H2' . 0.9500 ?
C3' H3'A . 0.9900 ?
C3' H3'B . 0.9900 ?
C3' C4' . 1.528(10) ?
C4' H4'A . 0.9800 ?
C4' H4'B . 0.9800 ?
C4' H4'C . 0.9800 ?
C5' H5'A . 0.9900 ?
C5' H5'B . 0.9900 ?
C5' C6' . 1.533(9) ?
C6' H6' . 1.0000 ?
C6' C7' . 1.512(11) ?
C6' C8' . 1.526(11) ?
C7' H7'A . 0.9800 ?
C7' H7'B . 0.9800 ?
C7' H7'C . 0.9800 ?
C8' H8'A . 0.9800 ?
C8' H8'B . 0.9800 ?
C8' H8'C . 0.9800 ?
C9' C10' . 1.395(9) ?
C9' C14' . 1.405(9) ?
C10' H10' . 0.9500 ?
C10' C11' . 1.397(10) ?
C11' H11' . 0.9500 ?
C11' C12' . 1.401(11) ?
C12' H12' . 0.9500 ?
C12' C13' . 1.373(11) ?
C13' H13' . 0.9500 ?
C13' C14' . 1.393(10) ?
C14' H14' . 0.9500 ?
C15' C16' . 1.408(10) ?
C15' C20' . 1.391(10) ?
C16' H16' . 0.9500 ?
C16' C17' . 1.395(10) ?
C17' H17' . 0.9500 ?
C17' C18' . 1.381(12) ?
C18' H18' . 0.9500 ?
C18' C19' . 1.386(12) ?
C19' H19' . 0.9500 ?
C19' C20' . 1.395(10) ?
C20' H20' . 0.9500 ?
C21' C22' . 1.391(9) ?
C21' C26' . 1.411(8) ?
C22' H22' . 0.9500 ?
C22' C23' . 1.386(10) ?
C23' H23' . 0.9500 ?
C23' C24' . 1.390(10) ?
C24' H24' . 0.9500 ?
C24' C25' . 1.365(11) ?
C25' H25' . 0.9500 ?
C25' C26' . 1.402(9) ?
C26' H26' . 0.9500 ?
C27' H27' . 1.0000 ?
C27' C28' . 1.386(10) ?
C27' C34' . 1.518(9) ?
C28' H28' . 1.0000 ?
C28' C29' . 1.501(10) ?
C29' H29C . 0.9900 ?
C29' H29D . 0.9900 ?
C29' C30' . 1.534(10) ?
C30' H30C . 0.9900 ?
C30' H30D . 0.9900 ?
C30' C31' . 1.513(10) ?
C31' H31' . 1.0000 ?
C31' C32' . 1.383(10) ?
C32' H32' . 1.0000 ?
C32' C33' . 1.486(10) ?
C33' H33C . 0.9900 ?
C33' H33D . 0.9900 ?
C33' C34' . 1.534(10) ?
C34' H34C . 0.9900 ?
C34' H34D . 0.9900 ?
F1 B1 . 1.407(11) ?
F2 B1 . 1.376(10) ?
F3 B1 . 1.402(10) ?
F4 B1 . 1.372(11) ?
F5 B2 . 1.386(16) ?
F5* B2 . 1.374(17) ?
F6 B2 . 1.48(2) ?
F6* B2 . 1.31(3) ?
F7 B2 . 1.394(15) ?
F7* B2 . 1.367(16) ?
F8 B2 . 1.30(2) ?
F8* B2 . 1.40(2) ?
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
_geom_hbond_publ_flag
C2 H2 F3 1_455 0.95 2.36 3.177(8) 144 yes
C8 H8C F1 . 0.98 2.50 3.404(10) 153 yes
C13 H13 F5* . 0.95 2.52 3.396(17) 153 yes
C20 H20 F2 1_445 0.95 2.34 3.291(9) 178 yes
C16' H16' F7* . 0.95 2.40 3.351(17) 177 yes
C29' H29D F8 1_445 0.99 2.51 3.37(2) 146 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Rh1 P1 C9 C10 . . . . 24.0(6) ?
Rh1 P1 C9 C14 . . . . -154.5(6) ?
Rh1 P1 C15 C16 . . . . -116.9(5) ?
Rh1 P1 C15 C20 . . . . 59.3(6) ?
Rh1 P1 C21 C22 . . . . -105.0(5) ?
Rh1 P1 C21 C26 . . . . 71.7(6) ?
Rh1 C27 C28 C29 . . . . -103.6(7) ?
Rh1 C27 C34 C33 . . . . 39.8(7) ?
Rh1 C28 C29 C30 . . . . 11.8(7) ?
Rh1 C31 C32 C33 . . . . -102.7(7) ?
Rh1 C32 C33 C34 . . . . 13.4(7) ?
P1 C9 C10 C11 . . . . -179.0(6) ?
P1 C9 C14 C13 . . . . 178.3(6) ?
P1 C15 C16 C17 . . . . 174.1(6) ?
P1 C15 C20 C19 . . . . -173.8(5) ?
P1 C21 C22 C23 . . . . 174.9(5) ?
P1 C21 C26 C25 . . . . -174.3(5) ?
N1 N2 C2 N3 . . . . 0.2(8) ?
N2 N1 C1 Rh1 . . . . 178.5(5) ?
N2 N1 C1 N3 . . . . 0.6(8) ?
N2 N1 C3 C4 . . . . -57.3(8) ?
N3 C5 C6 C7 . . . . -170.1(6) ?
N3 C5 C6 C8 . . . . 67.3(8) ?
C1 N1 N2 C2 . . . . -0.5(8) ?
C1 N1 C3 C4 . . . . 128.9(7) ?
C1 N3 C2 N2 . . . . 0.2(8) ?
C1 N3 C5 C6 . . . . -142.1(7) ?
C2 N3 C1 Rh1 . . . . -178.1(6) ?
C2 N3 C1 N1 . . . . -0.4(7) ?
C2 N3 C5 C6 . . . . 46.2(10) ?
C3 N1 N2 C2 . . . . -174.9(6) ?
C3 N1 C1 Rh1 . . . . -7.4(10) ?
C3 N1 C1 N3 . . . . 174.6(6) ?
C5 N3 C1 Rh1 . . . . 8.7(11) ?
C5 N3 C1 N1 . . . . -173.6(6) ?
C5 N3 C2 N2 . . . . 173.1(7) ?
C9 P1 C15 C16 . . . . 3.2(6) ?
C9 P1 C15 C20 . . . . 179.4(5) ?
C9 P1 C21 C22 . . . . 135.3(6) ?
C9 P1 C21 C26 . . . . -48.0(6) ?
C9 C10 C11 C12 . . . . 2.1(11) ?
C10 C9 C14 C13 . . . . -0.2(11) ?
C10 C11 C12 C13 . . . . -3.0(12) ?
C11 C12 C13 C14 . . . . 2.3(12) ?
C12 C13 C14 C9 . . . . -0.7(12) ?
C14 C9 C10 C11 . . . . -0.5(10) ?
C15 P1 C9 C10 . . . . -100.9(6) ?
C15 P1 C9 C14 . . . . 80.6(6) ?
C15 P1 C21 C22 . . . . 25.7(6) ?
C15 P1 C21 C26 . . . . -157.6(5) ?
C15 C16 C17 C18 . . . . 0.4(12) ?
C16 C15 C20 C19 . . . . 2.6(10) ?
C16 C17 C18 C19 . . . . 0.9(12) ?
C17 C18 C19 C20 . . . . -0.5(12) ?
C18 C19 C20 C15 . . . . -1.3(11) ?
C20 C15 C16 C17 . . . . -2.2(10) ?
C21 P1 C9 C10 . . . . 148.3(6) ?
C21 P1 C9 C14 . . . . -30.2(7) ?
C21 P1 C15 C16 . . . . 112.5(6) ?
C21 P1 C15 C20 . . . . -71.2(6) ?
C21 C22 C23 C24 . . . . 0.5(10) ?
C22 C21 C26 C25 . . . . 2.5(10) ?
C22 C23 C24 C25 . . . . 0.1(11) ?
C23 C24 C25 C26 . . . . 0.6(11) ?
C24 C25 C26 C21 . . . . -2.0(10) ?
C26 C21 C22 C23 . . . . -1.8(10) ?
C27 C28 C29 C30 . . . . 93.7(9) ?
C28 C27 C34 C33 . . . . -41.8(10) ?
C28 C29 C30 C31 . . . . -35.6(8) ?
C29 C30 C31 Rh1 . . . . 40.3(7) ?
C29 C30 C31 C32 . . . . -40.1(10) ?
C30 C31 C32 Rh1 . . . . 98.4(7) ?
C30 C31 C32 C33 . . . . -4.3(11) ?
C31 C32 C33 C34 . . . . 94.5(8) ?
C32 C33 C34 C27 . . . . -35.7(8) ?
C34 C27 C28 Rh1 . . . . 101.4(8) ?
C34 C27 C28 C29 . . . . -2.1(12) ?
Rh1' P1' C9' C10' . . . . 109.3(5) ?
Rh1' P1' C9' C14' . . . . -66.0(5) ?
Rh1' P1' C15' C16' . . . . -62.2(5) ?
Rh1' P1' C15' C20' . . . . 110.6(5) ?
Rh1' P1' C21' C22' . . . . -28.4(6) ?
Rh1' P1' C21' C26' . . . . 150.9(5) ?
Rh1' C27' C28' C29' . . . . -100.2(7) ?
Rh1' C27' C34' C33' . . . . -13.2(7) ?
Rh1' C28' C29' C30' . . . . -40.7(7) ?
Rh1' C31' C32' C33' . . . . -99.1(7) ?
Rh1' C32' C33' C34' . . . . -42.9(7) ?
P1' C9' C10' C11' . . . . -174.7(5) ?
P1' C9' C14' C13' . . . . 173.9(5) ?
P1' C15' C16' C17' . . . . 173.2(5) ?
P1' C15' C20' C19' . . . . -173.2(5) ?
P1' C21' C22' C23' . . . . -178.5(6) ?
P1' C21' C26' C25' . . . . 179.7(5) ?
N1' N2' C2' N3' . . . . -0.5(9) ?
N2' N1' C1' Rh1' . . . . 179.5(5) ?
N2' N1' C1' N3' . . . . 0.8(8) ?
N2' N1' C3' C4' . . . . 58.1(9) ?
N3' C5' C6' C7' . . . . -171.6(6) ?
N3' C5' C6' C8' . . . . 64.6(8) ?
C1' N1' N2' C2' . . . . -0.2(8) ?
C1' N1' C3' C4' . . . . -123.0(8) ?
C1' N3' C2' N2' . . . . 1.0(9) ?
C1' N3' C5' C6' . . . . -134.7(7) ?
C2' N3' C1' Rh1' . . . . -179.8(5) ?
C2' N3' C1' N1' . . . . -1.1(8) ?
C2' N3' C5' C6' . . . . 50.7(9) ?
C3' N1' N2' C2' . . . . 178.9(6) ?
C3' N1' C1' Rh1' . . . . 0.5(11) ?
C3' N1' C1' N3' . . . . -178.2(6) ?
C5' N3' C1' Rh1' . . . . 4.7(10) ?
C5' N3' C1' N1' . . . . -176.5(6) ?
C5' N3' C2' N2' . . . . 176.4(7) ?
C9' P1' C15' C16' . . . . 69.6(5) ?
C9' P1' C15' C20' . . . . -117.7(5) ?
C9' P1' C21' C22' . . . . -155.3(5) ?
C9' P1' C21' C26' . . . . 24.0(6) ?
C9' C10' C11' C12' . . . . 0.9(10) ?
C10' C9' C14' C13' . . . . -1.7(9) ?
C10' C11' C12' C13' . . . . -1.5(10) ?
C11' C12' C13' C14' . . . . 0.5(10) ?
C12' C13' C14' C9' . . . . 1.2(10) ?
C14' C9' C10' C11' . . . . 0.7(9) ?
C15' P1' C9' C10' . . . . -20.4(6) ?
C15' P1' C9' C14' . . . . 164.3(5) ?
C15' P1' C21' C22' . . . . 94.3(6) ?
C15' P1' C21' C26' . . . . -86.5(6) ?
C15' C16' C17' C18' . . . . -0.1(11) ?
C16' C15' C20' C19' . . . . -0.5(9) ?
C16' C17' C18' C19' . . . . 0.4(11) ?
C17' C18' C19' C20' . . . . -0.7(11) ?
C18' C19' C20' C15' . . . . 0.8(10) ?
C20' C15' C16' C17' . . . . 0.1(9) ?
C21' P1' C9' C10' . . . . -129.3(5) ?
C21' P1' C9' C14' . . . . 55.3(5) ?
C21' P1' C15' C16' . . . . 178.6(5) ?
C21' P1' C15' C20' . . . . -8.6(6) ?
C21' C22' C23' C24' . . . . -1.9(12) ?
C22' C21' C26' C25' . . . . -1.0(9) ?
C22' C23' C24' C25' . . . . 0.4(12) ?
C23' C24' C25' C26' . . . . 0.7(11) ?
C24' C25' C26' C21' . . . . -0.4(10) ?
C26' C21' C22' C23' . . . . 2.2(10) ?
C27' C28' C29' C30' . . . . 40.6(10) ?
C28' C27' C34' C33' . . . . -94.6(8) ?
C28' C29' C30' C31' . . . . 35.4(8) ?
C29' C30' C31' Rh1' . . . . -11.8(7) ?
C29' C30' C31' C32' . . . . -95.0(8) ?
C30' C31' C32' Rh1' . . . . 105.2(6) ?
C30' C31' C32' C33' . . . . 6.1(11) ?
C31' C32' C33' C34' . . . . 37.6(9) ?
C32' C33' C34' C27' . . . . 38.1(8) ?
C34' C27' C28' Rh1' . . . . 103.2(6) ?
C34' C27' C28' C29' . . . . 3.0(11) ?
