#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:57:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709659
loop_
_publ_author_name
'Drescher, Wiebke'
'Kleeberg, Christian'
_publ_section_title
;
 Ligand properties of boryl ligands in bis-boryl rhodium(iii) complexes: a
 case study
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04276A
_journal_year                    2022
_chemical_formula_moiety
'C55 H58 B3 F24 N O4 P3 Rh, 0.53(C4 H8 O), 0.47(C5 H12)'
_chemical_formula_sum            'C59.47 H67.89 B3 F24 N O4.53 P3 Rh'
_chemical_formula_weight         1553.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.321(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9665(3)
_cell_length_b                   13.58260(10)
_cell_length_c                   26.3739(4)
_cell_measurement_reflns_used    293045
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      34.2630
_cell_measurement_theta_min      1.5900
_cell_volume                     6947.97(18)
_computing_cell_refinement
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            656079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        33.000
_diffrn_reflns_theta_max         34.230
_diffrn_reflns_theta_min         1.599
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             3156
_exptl_crystal_recrystallization_method
;
 From a solution in THF layered with n-pentane at -40°C.
;
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         27493
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+3.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22605
_reflns_number_total             27493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04276a2.cif
_cod_data_source_block           wo87wo1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709659
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29883(7) 0.49182(11) 0.52538(6) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.36498(8) 0.44152(13) 0.52430(6) 0.0305(3) Uani 1 1 d . . . . .
C3 C 0.29362(9) 0.49407(15) 0.58133(7) 0.0373(4) Uani 1 1 d . . . . .
H3A H 0.250775 0.527053 0.578364 0.056 Uiso 1 1 calc R U . . .
H3B H 0.333079 0.530040 0.607219 0.056 Uiso 1 1 calc R U . . .
H3C H 0.293639 0.426563 0.594452 0.056 Uiso 1 1 calc R U . . .
C4 C 0.28605(11) 0.59319(13) 0.49952(8) 0.0433(4) Uani 1 1 d . . . . .
H4A H 0.289870 0.590324 0.463649 0.065 Uiso 1 1 calc R U . . .
H4B H 0.320299 0.639415 0.523254 0.065 Uiso 1 1 calc R U . . .
H4C H 0.239703 0.615408 0.494913 0.065 Uiso 1 1 calc R U . . .
C5 C 0.39632(9) 0.36569(16) 0.57009(7) 0.0420(4) Uani 1 1 d . . . . .
H5A H 0.416392 0.399678 0.605412 0.063 Uiso 1 1 calc R U . . .
H5B H 0.432359 0.328452 0.563345 0.063 Uiso 1 1 calc R U . . .
H5C H 0.360257 0.320442 0.570786 0.063 Uiso 1 1 calc R U . . .
C6 C 0.42095(11) 0.51058(18) 0.52263(9) 0.0505(5) Uani 1 1 d . . . . .
H6A H 0.459997 0.472015 0.521699 0.076 Uiso 1 1 calc R U . . .
H6B H 0.436348 0.552447 0.555345 0.076 Uiso 1 1 calc R U . . .
H6C H 0.402701 0.551905 0.489783 0.076 Uiso 1 1 calc R U . . .
C7 C 0.25380(8) 0.11619(12) 0.54487(6) 0.0295(3) Uani 1 1 d . . . . .
C8 C 0.22176(8) 0.04425(11) 0.50737(6) 0.0293(3) Uani 1 1 d . . . . .
C9 C 0.21256(10) -0.05060(13) 0.52277(8) 0.0395(4) Uani 1 1 d . . . . .
H9 H 0.190531 -0.100285 0.496623 0.047 Uiso 1 1 calc R U . . .
C10 C 0.23764(10) -0.06858(16) 0.57901(9) 0.0473(5) Uani 1 1 d . . . . .
H10 H 0.233038 -0.132671 0.591642 0.057 Uiso 1 1 calc R U . . .
C11 C 0.26901(10) 0.00420(18) 0.61687(8) 0.0490(5) Uani 1 1 d . . . . .
H11 H 0.284784 -0.011025 0.654824 0.059 Uiso 1 1 calc R U . . .
C12 C 0.27824(9) 0.10001(17) 0.60090(7) 0.0410(4) Uani 1 1 d . . . . .
H12 H 0.299778 0.150343 0.626753 0.049 Uiso 1 1 calc R U . . .
C13 C 0.36538(8) 0.14738(13) 0.46093(6) 0.0312(3) Uani 1 1 d . . . . .
H13A H 0.407246 0.123022 0.456978 0.047 Uiso 1 1 calc R U . . .
H13B H 0.340386 0.092038 0.468567 0.047 Uiso 1 1 calc R U . . .
H13C H 0.377960 0.194595 0.491256 0.047 Uiso 1 1 calc R U . . .
C14 C 0.29570(9) 0.10749(12) 0.34853(7) 0.0323(3) Uani 1 1 d . . . . .
H14A H 0.340008 0.079352 0.351459 0.048 Uiso 1 1 calc R U . . .
H14B H 0.271378 0.132843 0.311354 0.048 Uiso 1 1 calc R U . . .
H14C H 0.267690 0.056427 0.356347 0.048 Uiso 1 1 calc R U . . .
C15 C 0.37411(8) 0.28401(13) 0.38431(7) 0.0326(3) Uani 1 1 d . . . . .
H15A H 0.389980 0.336229 0.411935 0.049 Uiso 1 1 calc R U . . .
H15B H 0.353021 0.313549 0.347797 0.049 Uiso 1 1 calc R U . . .
H15C H 0.413428 0.243248 0.385976 0.049 Uiso 1 1 calc R U . . .
C16 C 0.21823(11) 0.34757(16) 0.26880(7) 0.0420(4) Uani 1 1 d . . . . .
H16A H 0.211351 0.400517 0.241992 0.063 Uiso 1 1 calc R U . . .
H16B H 0.189866 0.290722 0.250834 0.063 Uiso 1 1 calc R U . . .
H16C H 0.266924 0.328332 0.283864 0.063 Uiso 1 1 calc R U . . .
C17 C 0.23670(12) 0.50848(13) 0.34234(8) 0.0438(4) Uani 1 1 d . . . . .
H17A H 0.227584 0.547592 0.309093 0.066 Uiso 1 1 calc R U . . .
H17B H 0.286454 0.497727 0.360751 0.066 Uiso 1 1 calc R U . . .
H17C H 0.219578 0.543763 0.367036 0.066 Uiso 1 1 calc R U . . .
C18 C 0.10556(10) 0.42802(19) 0.28248(8) 0.0488(5) Uani 1 1 d . . . . .
H18A H 0.084263 0.458112 0.305974 0.073 Uiso 1 1 calc R U . . .
H18B H 0.078743 0.370215 0.264103 0.073 Uiso 1 1 calc R U . . .
H18C H 0.106438 0.475858 0.254942 0.073 Uiso 1 1 calc R U . . .
C19 C 0.09422(9) 0.45965(13) 0.41550(8) 0.0374(4) Uani 1 1 d . . . . .
H19A H 0.089547 0.487977 0.380091 0.056 Uiso 1 1 calc R U . . .
H19B H 0.131715 0.492870 0.444918 0.056 Uiso 1 1 calc R U . . .
H19C H 0.050994 0.468491 0.421152 0.056 Uiso 1 1 calc R U . . .
C20 C 0.03191(8) 0.27942(14) 0.36852(7) 0.0343(3) Uani 1 1 d . . . . .
H20A H -0.005874 0.304356 0.378179 0.051 Uiso 1 1 calc R U . . .
H20B H 0.032992 0.207375 0.370668 0.051 Uiso 1 1 calc R U . . .
H20C H 0.024754 0.299938 0.331129 0.051 Uiso 1 1 calc R U . . .
C21 C 0.11043(9) 0.29280(16) 0.48165(7) 0.0371(4) Uani 1 1 d . . . . .
H21A H 0.151656 0.317192 0.511517 0.056 Uiso 1 1 calc R U . . .
H21B H 0.108748 0.220842 0.483596 0.056 Uiso 1 1 calc R U . . .
H21C H 0.069213 0.320915 0.485094 0.056 Uiso 1 1 calc R U . . .
C22 C 0.15070(7) 0.16991(10) 0.34306(5) 0.0220(2) Uani 1 1 d . . . . .
C23 C 0.09079(10) 0.01702(12) 0.28731(8) 0.0405(4) Uani 1 1 d . . . . .
H23A H 0.126809 -0.027048 0.285383 0.061 Uiso 1 1 calc R U . . .
H23B H 0.059230 0.034094 0.250130 0.061 Uiso 1 1 calc R U . . .
H23C H 0.065104 -0.016072 0.306637 0.061 Uiso 1 1 calc R U . . .
C24 C 0.21054(6) 0.78676(8) 0.26584(5) 0.01609(19) Uani 1 1 d . . . . .
C25 C 0.26360(6) 0.80763(10) 0.31662(5) 0.0193(2) Uani 1 1 d . . . . .
H25 H 0.307515 0.826633 0.317287 0.023 Uiso 1 1 calc R U . . .
C26 C 0.25392(7) 0.80137(10) 0.36599(5) 0.0198(2) Uani 1 1 d . . . . .
C27 C 0.19030(7) 0.77554(9) 0.36693(5) 0.0206(2) Uani 1 1 d . . . . .
H27 H 0.183692 0.770638 0.400539 0.025 Uiso 1 1 calc R U . . .
C28 C 0.13666(6) 0.75710(9) 0.31721(5) 0.0180(2) Uani 1 1 d . . . . .
C29 C 0.14642(6) 0.76256(9) 0.26774(5) 0.0166(2) Uani 1 1 d . . . . .
H29 H 0.108579 0.749511 0.234452 0.020 Uiso 1 1 calc R U . . .
C30 C 0.31438(8) 0.82021(11) 0.41853(5) 0.0261(3) Uani 1 1 d . . . . .
C31 C 0.06726(7) 0.73094(10) 0.31710(6) 0.0229(2) Uani 1 1 d . . . . .
C32 C 0.16569(6) 0.74697(9) 0.15558(5) 0.01545(19) Uani 1 1 d . . . . .
C33 C 0.13902(6) 0.65278(9) 0.15794(5) 0.0181(2) Uani 1 1 d . . . . .
H33 H 0.153237 0.620063 0.192306 0.022 Uiso 1 1 calc R U . . .
C34 C 0.09254(7) 0.60576(9) 0.11177(5) 0.0204(2) Uani 1 1 d . . . . .
C35 C 0.07084(7) 0.64970(10) 0.06033(5) 0.0209(2) Uani 1 1 d . . . . .
H35 H 0.038897 0.617893 0.028845 0.025 Uiso 1 1 calc R U . . .
C36 C 0.09751(6) 0.74150(10) 0.05671(5) 0.0191(2) Uani 1 1 d . . . . .
C37 C 0.14376(6) 0.78899(9) 0.10308(5) 0.0178(2) Uani 1 1 d . . . . .
H37 H 0.160967 0.851920 0.098944 0.021 Uiso 1 1 calc R U . . .
C38 C 0.06436(9) 0.50695(11) 0.11757(6) 0.0321(3) Uani 1 1 d . . . . .
C39 C 0.07833(8) 0.79086(11) 0.00204(6) 0.0272(3) Uani 1 1 d . . . . .
C40 C 0.23073(6) 0.91687(9) 0.20095(5) 0.01522(19) Uani 1 1 d . . . . .
C41 C 0.17096(6) 0.97450(9) 0.17824(5) 0.0182(2) Uani 1 1 d . . . . .
H41 H 0.127237 0.943288 0.167327 0.022 Uiso 1 1 calc R U . . .
C42 C 0.17354(6) 1.07588(9) 0.17114(5) 0.0195(2) Uani 1 1 d . . . . .
C43 C 0.23615(7) 1.12502(9) 0.18736(5) 0.0197(2) Uani 1 1 d . . . . .
H43 H 0.238051 1.193967 0.182035 0.024 Uiso 1 1 calc R U . . .
C44 C 0.29585(6) 1.07015(9) 0.21160(5) 0.0184(2) Uani 1 1 d . . . . .
C45 C 0.29336(6) 0.96854(9) 0.21834(5) 0.0166(2) Uani 1 1 d . . . . .
H45 H 0.335276 0.933293 0.235202 0.020 Uiso 1 1 calc R U . . .
C46 C 0.10818(8) 1.13351(11) 0.14626(7) 0.0312(3) Uani 1 1 d . . . . .
C47 C 0.36392(7) 1.12215(11) 0.23018(7) 0.0274(3) Uani 1 1 d . . . . .
C48 C 0.29643(6) 0.74049(9) 0.21491(5) 0.01602(19) Uani 1 1 d . . . . .
C49 C 0.33012(6) 0.76160(9) 0.17916(5) 0.0174(2) Uani 1 1 d . . . . .
H49 H 0.311926 0.811691 0.152388 0.021 Uiso 1 1 calc R U . . .
C50 C 0.38919(6) 0.71171(9) 0.18161(5) 0.0195(2) Uani 1 1 d . . . . .
C51 C 0.41717(7) 0.63668(10) 0.21937(6) 0.0221(2) Uani 1 1 d . . . . .
H51 H 0.457561 0.602709 0.221121 0.027 Uiso 1 1 calc R U . . .
C52 C 0.38408(7) 0.61305(9) 0.25445(6) 0.0213(2) Uani 1 1 d . . . . .
C53 C 0.32521(6) 0.66363(9) 0.25221(5) 0.0189(2) Uani 1 1 d . . . . .
H53 H 0.303823 0.645468 0.276786 0.023 Uiso 1 1 calc R U . . .
C54 C 0.42207(8) 0.73985(11) 0.14221(6) 0.0276(3) Uani 1 1 d . . . . .
C55 C 0.41069(8) 0.53096(12) 0.29483(7) 0.0323(3) Uani 1 1 d . . . . .
B1 B 0.26860(7) 0.37135(10) 0.45814(6) 0.0188(2) Uani 1 1 d . . . . .
B2 B 0.22388(8) 0.18163(11) 0.46144(6) 0.0217(3) Uani 1 1 d . . . . .
B3 B 0.22528(7) 0.79776(10) 0.20927(5) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.12183(7) 0.10490(9) 0.31624(5) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.24400(5) 0.42778(8) 0.49027(4) 0.02521(19) Uani 1 1 d . . . . .
O2 O 0.33855(5) 0.38540(8) 0.47328(4) 0.0266(2) Uani 1 1 d . . . . .
O3 O 0.25645(6) 0.20210(8) 0.51758(4) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.20200(6) 0.08225(8) 0.45502(4) 0.0275(2) Uani 1 1 d . . . . .
F1 F 0.34555(6) 0.90536(8) 0.41799(4) 0.0488(3) Uani 1 1 d . . . . .
F2 F 0.36278(6) 0.75088(9) 0.42833(4) 0.0438(3) Uani 1 1 d . . . . .
F3 F 0.29708(6) 0.82045(11) 0.46224(4) 0.0473(3) Uani 1 1 d . . . . .
F7 F 0.11214(7) 0.44629(8) 0.14978(5) 0.0547(3) Uani 1 1 d . . . . .
F8 F 0.01885(8) 0.51384(10) 0.14225(7) 0.0684(4) Uani 1 1 d . . . . .
F9 F 0.03367(11) 0.46133(10) 0.07059(5) 0.0862(6) Uani 1 1 d . U . . .
F10 F 0.02602(6) 0.74757(8) -0.03726(4) 0.0398(2) Uani 1 1 d . . . . .
F11 F 0.05909(8) 0.88450(8) 0.00333(4) 0.0559(4) Uani 1 1 d . . . . .
F12 F 0.13069(6) 0.79305(13) -0.01463(5) 0.0609(4) Uani 1 1 d . . . . .
F19 F 0.38316(7) 0.71507(10) 0.09054(5) 0.0495(3) Uani 1 1 d . . . . .
F20 F 0.43094(7) 0.83725(8) 0.14076(6) 0.0479(3) Uani 1 1 d . . . . .
F21 F 0.48323(6) 0.69845(10) 0.15359(5) 0.0531(3) Uani 1 1 d . . . . .
F22 F 0.47651(6) 0.50950(10) 0.30579(6) 0.0542(3) Uani 1 1 d . . . . .
F23 F 0.37458(7) 0.44888(9) 0.27797(7) 0.0669(4) Uani 1 1 d . . . . .
F24 F 0.40731(8) 0.55136(12) 0.34322(5) 0.0670(4) Uani 1 1 d . . . . .
P1 P 0.31067(2) 0.20771(3) 0.39775(2) 0.02204(7) Uani 1 1 d . . . . .
P2 P 0.19319(2) 0.39065(3) 0.32410(2) 0.02100(6) Uani 1 1 d . . . . .
P3 P 0.11351(2) 0.32891(3) 0.41614(2) 0.02156(6) Uani 1 1 d . . . . .
Rh1 Rh 0.20806(2) 0.27629(2) 0.39694(2) 0.01542(3) Uani 1 1 d . . . . .
F4 F 0.07042(13) 0.6646(2) 0.35428(16) 0.0502(9) Uani 0.639(7) 1 d . . P A 1
F5 F 0.03639(14) 0.80892(15) 0.3301(2) 0.0587(12) Uani 0.639(7) 1 d . . P A 1
F6 F 0.02317(13) 0.6981(4) 0.26981(8) 0.0604(14) Uani 0.639(7) 1 d . . P A 1
F4A F 0.0464(3) 0.6433(4) 0.2908(3) 0.0595(19) Uani 0.361(7) 1 d . . P A 2
F5A F 0.0646(3) 0.7172(8) 0.36409(16) 0.065(2) Uani 0.361(7) 1 d . U P A 2
F6A F 0.02022(17) 0.7918(4) 0.2888(3) 0.056(2) Uani 0.361(7) 1 d . . P A 2
F13 F 0.08890(14) 1.1715(3) 0.18628(10) 0.0676(9) Uani 0.801(8) 1 d . . P B 3
F14 F 0.05596(12) 1.08380(15) 0.11426(17) 0.0711(12) Uani 0.801(8) 1 d . U P B 3
F15 F 0.11606(11) 1.21496(15) 0.11947(14) 0.0497(6) Uani 0.801(8) 1 d . . P B 3
F13A F 0.1103(5) 1.2177(7) 0.1387(5) 0.0497(6) Uani 0.199(8) 1 d . U P B 4
F14A F 0.0638(5) 1.1162(10) 0.1667(5) 0.064(3) Uani 0.199(8) 1 d . U P B 4
F15A F 0.0746(6) 1.0887(8) 0.0935(4) 0.059(3) Uani 0.199(8) 1 d . U P B 4
F16 F 0.36155(15) 1.21191(18) 0.25019(19) 0.0578(11) Uani 0.533(5) 1 d . U P C 5
F17 F 0.41186(12) 1.0763(2) 0.27580(14) 0.0648(13) Uani 0.533(5) 1 d . . P C 5
F18 F 0.39278(17) 1.1280(4) 0.19672(13) 0.0716(17) Uani 0.533(5) 1 d . U P C 5
F16A F 0.3803(2) 1.1669(4) 0.27352(15) 0.0725(18) Uani 0.467(5) 1 d . U P C 6
F17A F 0.41293(13) 1.0659(2) 0.2274(2) 0.0606(14) Uani 0.467(5) 1 d . U P C 6
F18A F 0.36114(17) 1.1941(3) 0.19113(15) 0.0629(12) Uani 0.467(5) 1 d . . P C 6
O5 O 0.45095(17) 0.0609(3) 0.61096(15) 0.0670(12) Uani 0.527(4) 1 d . . P D 7
C56 C 0.5194(2) 0.0476(6) 0.6103(2) 0.0756(19) Uani 0.527(4) 1 d . . P D 7
H56A H 0.529384 -0.023645 0.610300 0.091 Uiso 0.527(4) 1 calc R U P D 7
H56B H 0.520997 0.076743 0.576462 0.091 Uiso 0.527(4) 1 calc R U P D 7
C57 C 0.57053(15) 0.0931(4) 0.65707(15) 0.0464(10) Uani 0.527(4) 1 d . . P D 7
H57A H 0.589902 0.045433 0.687503 0.056 Uiso 0.527(4) 1 calc R U P D 7
H57B H 0.608475 0.120424 0.647747 0.056 Uiso 0.527(4) 1 calc R U P D 7
C58 C 0.5350(3) 0.1667(4) 0.6708(2) 0.0623(15) Uani 0.527(4) 1 d . . P D 7
H58A H 0.530054 0.224480 0.646701 0.075 Uiso 0.527(4) 1 calc R U P D 7
H58B H 0.560216 0.187353 0.709222 0.075 Uiso 0.527(4) 1 calc R U P D 7
C59 C 0.4650(2) 0.1268(3) 0.66365(19) 0.0475(10) Uani 0.527(4) 1 d . . P D 7
H59A H 0.430413 0.179820 0.656878 0.057 Uiso 0.527(4) 1 calc R U P D 7
H59B H 0.466634 0.087018 0.695571 0.057 Uiso 0.527(4) 1 calc R U P D 7
C60 C 0.4824(3) 0.1352(3) 0.7114(2) 0.0598(15) Uani 0.473(4) 1 d D . P D 8
H60A H 0.436947 0.104219 0.694981 0.090 Uiso 0.473(4) 1 calc R U P D 8
H60B H 0.481036 0.187140 0.736700 0.090 Uiso 0.473(4) 1 calc R U P D 8
H60C H 0.516667 0.085550 0.731395 0.090 Uiso 0.473(4) 1 calc R U P D 8
C61 C 0.5000(8) 0.1748(8) 0.6713(5) 0.143(4) Uani 0.473(4) 1 d D . P D 8
H61A H 0.540468 0.217617 0.689459 0.171 Uiso 0.473(4) 1 calc R U P D 8
H61B H 0.461595 0.218378 0.649333 0.171 Uiso 0.473(4) 1 calc R U P D 8
C62 C 0.5165(7) 0.1117(7) 0.6323(5) 0.143(4) Uani 0.473(4) 1 d D . P D 8
H62A H 0.559765 0.076417 0.653512 0.171 Uiso 0.473(4) 1 calc R U P D 8
H62B H 0.526947 0.156104 0.606662 0.171 Uiso 0.473(4) 1 calc R U P D 8
C63 C 0.4669(8) 0.0373(9) 0.5986(5) 0.143(4) Uani 0.473(4) 1 d D . P D 8
H63A H 0.456481 -0.005048 0.625022 0.171 Uiso 0.473(4) 1 calc R U P D 8
H63B H 0.423959 0.074181 0.578321 0.171 Uiso 0.473(4) 1 calc R U P D 8
C64 C 0.4755(4) -0.0279(5) 0.5599(3) 0.074(2) Uani 0.473(4) 1 d D . P D 8
H64A H 0.488231 0.009635 0.533405 0.111 Uiso 0.473(4) 1 calc R U P D 8
H64B H 0.432313 -0.063216 0.540671 0.111 Uiso 0.473(4) 1 calc R U P D 8
H64C H 0.512121 -0.075220 0.578874 0.111 Uiso 0.473(4) 1 calc R U P D 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C4 107.11(13) . . ?
O1 C1 C3 107.35(12) . . ?
C4 C1 C3 110.68(14) . . ?
O1 C1 C2 102.69(11) . . ?
C4 C1 C2 113.41(14) . . ?
C3 C1 C2 114.82(13) . . ?
O2 C2 C6 108.86(13) . . ?
O2 C2 C5 105.92(14) . . ?
C6 C2 C5 109.49(16) . . ?
O2 C2 C1 102.55(11) . . ?
C6 C2 C1 115.73(16) . . ?
C5 C2 C1 113.52(13) . . ?
C8 C7 O3 109.35(12) . . ?
C8 C7 C12 122.54(16) . . ?
O3 C7 C12 128.11(17) . . ?
C7 C8 O4 109.48(12) . . ?
C7 C8 C9 122.38(15) . . ?
O4 C8 C9 128.14(16) . . ?
C8 C9 C10 115.87(19) . . ?
C11 C10 C9 121.83(17) . . ?
C10 C11 C12 121.90(17) . . ?
C7 C12 C11 115.5(2) . . ?
N1 C22 Rh1 174.26(12) . . ?
C29 C24 C25 115.79(11) . . ?
C29 C24 B3 124.57(10) . . ?
C25 C24 B3 119.54(10) . . ?
C26 C25 C24 122.26(12) . . ?
C27 C26 C25 120.90(12) . . ?
C27 C26 C30 120.41(12) . . ?
C25 C26 C30 118.67(12) . . ?
C28 C27 C26 117.89(11) . . ?
C27 C28 C29 121.27(11) . . ?
C27 C28 C31 118.87(11) . . ?
C29 C28 C31 119.85(11) . . ?
C28 C29 C24 121.86(11) . . ?
F1 C30 F3 107.63(13) . . ?
F1 C30 F2 105.95(13) . . ?
F3 C30 F2 105.70(12) . . ?
F1 C30 C26 112.57(12) . . ?
F3 C30 C26 112.73(12) . . ?
F2 C30 C26 111.79(12) . . ?
F5A C31 F6A 110.5(4) . . ?
F4 C31 F6 107.0(2) . . ?
F4 C31 F5 103.94(19) . . ?
F6 C31 F5 105.9(2) . . ?
F5A C31 F4A 104.1(4) . . ?
F6A C31 F4A 103.8(3) . . ?
F5A C31 C28 115.7(2) . . ?
F6A C31 C28 112.27(18) . . ?
F4 C31 C28 112.81(15) . . ?
F6 C31 C28 114.50(13) . . ?
F5 C31 C28 111.86(13) . . ?
F4A C31 C28 109.35(18) . . ?
C37 C32 C33 115.25(11) . . ?
C37 C32 B3 122.45(10) . . ?
C33 C32 B3 121.91(10) . . ?
C34 C33 C32 122.42(11) . . ?
C35 C34 C33 121.14(11) . . ?
C35 C34 C38 119.24(11) . . ?
C33 C34 C38 119.61(12) . . ?
C36 C35 C34 117.56(11) . . ?
C35 C36 C37 121.31(11) . . ?
C35 C36 C39 120.08(11) . . ?
C37 C36 C39 118.60(12) . . ?
C36 C37 C32 122.29(11) . . ?
F9 C38 F7 106.94(15) . . ?
F9 C38 F8 107.77(16) . . ?
F7 C38 F8 103.59(14) . . ?
F9 C38 C34 113.40(13) . . ?
F7 C38 C34 113.02(13) . . ?
F8 C38 C34 111.49(14) . . ?
F10 C39 F12 107.05(13) . . ?
F10 C39 F11 105.86(13) . . ?
F12 C39 F11 106.38(14) . . ?
F10 C39 C36 113.15(12) . . ?
F12 C39 C36 111.99(13) . . ?
F11 C39 C36 111.94(12) . . ?
C45 C40 C41 115.68(11) . . ?
C45 C40 B3 123.55(10) . . ?
C41 C40 B3 120.67(10) . . ?
C42 C41 C40 122.29(11) . . ?
C43 C42 C41 120.96(11) . . ?
C43 C42 C46 119.03(12) . . ?
C41 C42 C46 120.01(12) . . ?
C44 C43 C42 117.79(11) . . ?
C43 C44 C45 121.30(11) . . ?
C43 C44 C47 118.58(12) . . ?
C45 C44 C47 120.12(12) . . ?
C44 C45 C40 121.92(11) . . ?
F13A C46 F14A 109.8(6) . . ?
F14 C46 F15 109.1(2) . . ?
F14 C46 F13 106.0(2) . . ?
F15 C46 F13 102.99(18) . . ?
F13A C46 F15A 106.6(7) . . ?
F14A C46 F15A 99.5(7) . . ?
F13A C46 C42 120.0(5) . . ?
F14A C46 C42 114.6(3) . . ?
F14 C46 C42 114.92(15) . . ?
F15 C46 C42 112.50(15) . . ?
F13 C46 C42 110.43(14) . . ?
F15A C46 C42 103.5(4) . . ?
F16A C47 F17A 113.4(3) . . ?
F18 C47 F16 108.8(3) . . ?
F18 C47 F17 104.8(3) . . ?
F16 C47 F17 101.0(2) . . ?
F16A C47 F18A 104.9(3) . . ?
F17A C47 F18A 100.4(3) . . ?
F16A C47 C44 115.75(18) . . ?
F18 C47 C44 117.13(16) . . ?
F17A C47 C44 112.24(16) . . ?
F16 C47 C44 112.68(16) . . ?
F17 C47 C44 110.99(14) . . ?
F18A C47 C44 108.60(16) . . ?
C53 C48 C49 115.48(11) . . ?
C53 C48 B3 123.42(11) . . ?
C49 C48 B3 120.96(10) . . ?
C50 C49 C48 122.32(11) . . ?
C51 C50 C49 121.09(12) . . ?
C51 C50 C54 120.26(11) . . ?
C49 C50 C54 118.65(11) . . ?
C52 C51 C50 117.73(11) . . ?
C51 C52 C53 121.09(11) . . ?
C51 C52 C55 120.07(12) . . ?
C53 C52 C55 118.84(12) . . ?
C52 C53 C48 122.27(11) . . ?
F21 C54 F19 106.68(14) . . ?
F21 C54 F20 107.02(13) . . ?
F19 C54 F20 104.90(13) . . ?
F21 C54 C50 113.26(12) . . ?
F19 C54 C50 112.26(13) . . ?
F20 C54 C50 112.17(12) . . ?
F23 C55 F22 107.55(15) . . ?
F23 C55 F24 105.33(15) . . ?
F22 C55 F24 105.38(15) . . ?
F23 C55 C52 112.15(14) . . ?
F22 C55 C52 113.19(12) . . ?
F24 C55 C52 112.67(14) . . ?
O2 B1 O1 110.47(11) . . ?
O2 B1 Rh1 125.37(10) . . ?
O1 B1 Rh1 124.14(10) . . ?
O3 B2 O4 108.73(11) . . ?
O3 B2 Rh1 127.61(10) . . ?
O4 B2 Rh1 123.66(10) . . ?
C48 B3 C24 110.71(9) . . ?
C48 B3 C40 111.89(9) . . ?
C24 B3 C40 104.93(9) . . ?
C48 B3 C32 104.31(9) . . ?
C24 B3 C32 113.65(9) . . ?
C40 B3 C32 111.54(9) . . ?
C22 N1 C23 173.79(16) . . ?
B1 O1 C1 109.45(10) . . ?
B1 O2 C2 109.18(10) . . ?
C7 O3 B2 106.41(12) . . ?
C8 O4 B2 106.03(12) . . ?
C13 P1 C14 101.17(8) . . ?
C13 P1 C15 100.44(8) . . ?
C14 P1 C15 103.10(8) . . ?
C13 P1 Rh1 116.48(5) . . ?
C14 P1 Rh1 112.46(6) . . ?
C15 P1 Rh1 120.56(5) . . ?
C17 P2 C18 101.83(11) . . ?
C17 P2 C16 103.09(10) . . ?
C18 P2 C16 97.97(10) . . ?
C17 P2 Rh1 117.38(6) . . ?
C18 P2 Rh1 117.30(6) . . ?
C16 P2 Rh1 116.33(6) . . ?
C19 P3 C21 100.59(9) . . ?
C19 P3 C20 101.90(8) . . ?
C21 P3 C20 101.08(8) . . ?
C19 P3 Rh1 120.02(6) . . ?
C21 P3 Rh1 117.52(6) . . ?
C20 P3 Rh1 112.92(6) . . ?
B2 Rh1 C22 90.03(6) . . ?
B2 Rh1 B1 83.51(6) . . ?
C22 Rh1 B1 173.49(5) . . ?
B2 Rh1 P3 84.00(4) . . ?
C22 Rh1 P3 92.46(4) . . ?
B1 Rh1 P3 87.70(4) . . ?
B2 Rh1 P1 83.37(4) . . ?
C22 Rh1 P1 91.20(4) . . ?
B1 Rh1 P1 87.25(4) . . ?
P3 Rh1 P1 166.845(13) . . ?
B2 Rh1 P2 177.74(5) . . ?
C22 Rh1 P2 92.15(4) . . ?
B1 Rh1 P2 94.30(4) . . ?
P3 Rh1 P2 96.468(13) . . ?
P1 Rh1 P2 96.016(12) . . ?
C56 O5 C59 103.0(3) . . ?
C57 C56 O5 110.9(4) . . ?
C58 C57 C56 103.7(4) . . ?
C57 C58 C59 107.7(4) . . ?
C58 C59 O5 99.2(4) . . ?
C60 C61 C62 121.2(9) . . ?
C61 C62 C63 121.1(10) . . ?
C64 C63 C62 127.3(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.4583(16) . ?
C1 C4 1.515(2) . ?
C1 C3 1.521(2) . ?
C1 C2 1.556(2) . ?
C2 O2 1.4603(17) . ?
C2 C6 1.516(2) . ?
C2 C5 1.532(3) . ?
C7 C8 1.371(2) . ?
C7 O3 1.3832(17) . ?
C7 C12 1.385(2) . ?
C8 O4 1.3820(17) . ?
C8 C9 1.386(2) . ?
C9 C10 1.394(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.404(3) . ?
C13 P1 1.8197(15) . ?
C14 P1 1.8241(16) . ?
C15 P1 1.8242(16) . ?
C16 P2 1.8239(17) . ?
C17 P2 1.8143(18) . ?
C18 P2 1.8183(18) . ?
C19 P3 1.8199(17) . ?
C20 P3 1.8231(16) . ?
C21 P3 1.8207(16) . ?
C22 N1 1.1495(18) . ?
C22 Rh1 2.0627(13) . ?
C23 N1 1.4329(19) . ?
C24 C29 1.4033(16) . ?
C24 C25 1.4069(17) . ?
C24 B3 1.6415(18) . ?
C25 C26 1.3945(17) . ?
C26 C27 1.3887(19) . ?
C26 C30 1.5028(18) . ?
C27 C28 1.3882(18) . ?
C28 C29 1.3972(17) . ?
C28 C31 1.4968(18) . ?
C30 F1 1.3310(18) . ?
C30 F3 1.3335(17) . ?
C30 F2 1.3356(19) . ?
C31 F5A 1.275(4) . ?
C31 F6A 1.286(3) . ?
C31 F4 1.315(3) . ?
C31 F6 1.316(2) . ?
C31 F5 1.352(2) . ?
C31 F4A 1.363(4) . ?
C32 C37 1.4038(16) . ?
C32 C33 1.4071(17) . ?
C32 B3 1.6427(17) . ?
C33 C34 1.3924(17) . ?
C34 C35 1.3910(17) . ?
C34 C38 1.4974(19) . ?
C35 C36 1.3845(18) . ?
C36 C37 1.3969(17) . ?
C36 C39 1.4999(18) . ?
C38 F9 1.3144(18) . ?
C38 F7 1.326(2) . ?
C38 F8 1.347(2) . ?
C39 F10 1.3266(17) . ?
C39 F12 1.3287(19) . ?
C39 F11 1.339(2) . ?
C40 C45 1.4035(16) . ?
C40 C41 1.4042(16) . ?
C40 B3 1.6425(18) . ?
C41 C42 1.3934(17) . ?
C42 C43 1.3875(18) . ?
C42 C46 1.4962(19) . ?
C43 C44 1.3868(18) . ?
C44 C45 1.3951(17) . ?
C44 C47 1.4981(18) . ?
C46 F13A 1.165(9) . ?
C46 F14A 1.262(8) . ?
C46 F14 1.290(3) . ?
C46 F15 1.356(3) . ?
C46 F13 1.367(3) . ?
C46 F15A 1.435(10) . ?
C47 F16A 1.223(3) . ?
C47 F18 1.248(3) . ?
C47 F17A 1.305(3) . ?
C47 F16 1.337(3) . ?
C47 F17 1.388(3) . ?
C47 F18A 1.405(3) . ?
C48 C53 1.4039(17) . ?
C48 C49 1.4056(17) . ?
C48 B3 1.6383(18) . ?
C49 C50 1.3914(17) . ?
C50 C51 1.3896(17) . ?
C50 C54 1.4984(19) . ?
C51 C52 1.3886(18) . ?
C52 C53 1.3942(18) . ?
C52 C55 1.4957(19) . ?
C54 F21 1.3260(16) . ?
C54 F19 1.338(2) . ?
C54 F20 1.3385(19) . ?
C55 F23 1.326(2) . ?
C55 F22 1.3303(18) . ?
C55 F24 1.334(2) . ?
B1 O2 1.3792(17) . ?
B1 O1 1.3798(17) . ?
B1 Rh1 2.0802(14) . ?
B2 O3 1.4028(18) . ?
B2 O4 1.4150(18) . ?
B2 Rh1 2.0563(14) . ?
P1 Rh1 2.3369(4) . ?
P2 Rh1 2.3969(3) . ?
P3 Rh1 2.3367(3) . ?
O5 C56 1.452(6) . ?
O5 C59 1.583(6) . ?
C56 C57 1.431(6) . ?
C57 C58 1.374(8) . ?
C58 C59 1.508(6) . ?
C60 C61 1.355(9) . ?
C61 C62 1.478(11) . ?
C62 C63 1.480(12) . ?
C63 C64 1.414(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 23.11(14) . . . . ?
C4 C1 C2 O2 -92.11(15) . . . . ?
C3 C1 C2 O2 139.28(13) . . . . ?
O1 C1 C2 C6 141.47(14) . . . . ?
C4 C1 C2 C6 26.2(2) . . . . ?
C3 C1 C2 C6 -102.37(18) . . . . ?
O1 C1 C2 C5 -90.68(14) . . . . ?
C4 C1 C2 C5 154.11(14) . . . . ?
C3 C1 C2 C5 25.49(19) . . . . ?
O3 C7 C8 O4 -0.90(17) . . . . ?
C12 C7 C8 O4 178.88(15) . . . . ?
O3 C7 C8 C9 179.01(15) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
O4 C8 C9 C10 -179.78(16) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
O3 C7 C12 C11 -179.27(16) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C29 C24 C25 C26 2.17(18) . . . . ?
B3 C24 C25 C26 178.82(12) . . . . ?
C24 C25 C26 C27 -1.1(2) . . . . ?
C24 C25 C26 C30 177.07(12) . . . . ?
C25 C26 C27 C28 -0.58(19) . . . . ?
C30 C26 C27 C28 -178.74(12) . . . . ?
C26 C27 C28 C29 1.12(19) . . . . ?
C26 C27 C28 C31 -178.89(12) . . . . ?
C27 C28 C29 C24 0.02(19) . . . . ?
C31 C28 C29 C24 -179.97(11) . . . . ?
C25 C24 C29 C28 -1.62(17) . . . . ?
B3 C24 C29 C28 -178.09(11) . . . . ?
C27 C26 C30 F1 -129.28(14) . . . . ?
C25 C26 C30 F1 52.52(18) . . . . ?
C27 C26 C30 F3 -7.30(19) . . . . ?
C25 C26 C30 F3 174.51(13) . . . . ?
C27 C26 C30 F2 111.60(15) . . . . ?
C25 C26 C30 F2 -66.59(17) . . . . ?
C27 C28 C31 F5A -7.2(6) . . . . ?
C29 C28 C31 F5A 172.8(5) . . . . ?
C27 C28 C31 F6A 121.0(4) . . . . ?
C29 C28 C31 F6A -59.0(4) . . . . ?
C27 C28 C31 F4 -45.9(3) . . . . ?
C29 C28 C31 F4 134.1(2) . . . . ?
C27 C28 C31 F6 -168.7(3) . . . . ?
C29 C28 C31 F6 11.3(3) . . . . ?
C27 C28 C31 F5 70.8(3) . . . . ?
C29 C28 C31 F5 -109.2(3) . . . . ?
C27 C28 C31 F4A -124.4(4) . . . . ?
C29 C28 C31 F4A 55.6(4) . . . . ?
C37 C32 C33 C34 -1.85(18) . . . . ?
B3 C32 C33 C34 -174.82(12) . . . . ?
C32 C33 C34 C35 1.0(2) . . . . ?
C32 C33 C34 C38 -177.93(13) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C38 C34 C35 C36 179.36(13) . . . . ?
C34 C35 C36 C37 -0.9(2) . . . . ?
C34 C35 C36 C39 177.50(13) . . . . ?
C35 C36 C37 C32 -0.1(2) . . . . ?
C39 C36 C37 C32 -178.47(12) . . . . ?
C33 C32 C37 C36 1.39(18) . . . . ?
B3 C32 C37 C36 174.32(11) . . . . ?
C35 C34 C38 F9 15.2(2) . . . . ?
C33 C34 C38 F9 -165.89(16) . . . . ?
C35 C34 C38 F7 137.10(15) . . . . ?
C33 C34 C38 F7 -44.0(2) . . . . ?
C35 C34 C38 F8 -106.69(16) . . . . ?
C33 C34 C38 F8 72.25(19) . . . . ?
C35 C36 C39 F10 12.1(2) . . . . ?
C37 C36 C39 F10 -169.46(13) . . . . ?
C35 C36 C39 F12 -109.00(16) . . . . ?
C37 C36 C39 F12 69.43(18) . . . . ?
C35 C36 C39 F11 131.62(15) . . . . ?
C37 C36 C39 F11 -49.94(18) . . . . ?
C45 C40 C41 C42 2.72(18) . . . . ?
B3 C40 C41 C42 179.25(11) . . . . ?
C40 C41 C42 C43 -1.2(2) . . . . ?
C40 C41 C42 C46 179.47(13) . . . . ?
C41 C42 C43 C44 -1.00(19) . . . . ?
C46 C42 C43 C44 178.35(13) . . . . ?
C42 C43 C44 C45 1.50(18) . . . . ?
C42 C43 C44 C47 -179.06(12) . . . . ?
C43 C44 C45 C40 0.15(19) . . . . ?
C47 C44 C45 C40 -179.28(12) . . . . ?
C41 C40 C45 C44 -2.21(17) . . . . ?
B3 C40 C45 C44 -178.62(11) . . . . ?
C43 C42 C46 F13A 3.1(8) . . . . ?
C41 C42 C46 F13A -177.5(8) . . . . ?
C43 C42 C46 F14A -130.9(9) . . . . ?
C41 C42 C46 F14A 48.5(9) . . . . ?
C43 C42 C46 F14 154.8(3) . . . . ?
C41 C42 C46 F14 -25.9(3) . . . . ?
C43 C42 C46 F15 29.1(2) . . . . ?
C41 C42 C46 F15 -151.5(2) . . . . ?
C43 C42 C46 F13 -85.4(2) . . . . ?
C41 C42 C46 F13 94.0(2) . . . . ?
C43 C42 C46 F15A 121.8(6) . . . . ?
C41 C42 C46 F15A -58.8(6) . . . . ?
C43 C44 C47 F16A 78.3(4) . . . . ?
C45 C44 C47 F16A -102.3(4) . . . . ?
C43 C44 C47 F18 -91.2(3) . . . . ?
C45 C44 C47 F18 88.2(3) . . . . ?
C43 C44 C47 F17A -149.4(3) . . . . ?
C45 C44 C47 F17A 30.0(3) . . . . ?
C43 C44 C47 F16 36.1(3) . . . . ?
C45 C44 C47 F16 -144.5(3) . . . . ?
C43 C44 C47 F17 148.5(2) . . . . ?
C45 C44 C47 F17 -32.1(3) . . . . ?
C43 C44 C47 F18A -39.4(3) . . . . ?
C45 C44 C47 F18A 140.1(3) . . . . ?
C53 C48 C49 C50 -1.82(18) . . . . ?
B3 C48 C49 C50 -177.59(11) . . . . ?
C48 C49 C50 C51 1.1(2) . . . . ?
C48 C49 C50 C54 -179.39(13) . . . . ?
C49 C50 C51 C52 0.2(2) . . . . ?
C54 C50 C51 C52 -179.30(13) . . . . ?
C50 C51 C52 C53 -0.7(2) . . . . ?
C50 C51 C52 C55 178.22(14) . . . . ?
C51 C52 C53 C48 -0.1(2) . . . . ?
C55 C52 C53 C48 -179.00(13) . . . . ?
C49 C48 C53 C52 1.31(18) . . . . ?
B3 C48 C53 C52 176.96(12) . . . . ?
C51 C50 C54 F21 -10.2(2) . . . . ?
C49 C50 C54 F21 170.32(14) . . . . ?
C51 C50 C54 F19 110.70(15) . . . . ?
C49 C50 C54 F19 -68.78(17) . . . . ?
C51 C50 C54 F20 -131.47(14) . . . . ?
C49 C50 C54 F20 49.05(18) . . . . ?
C51 C52 C55 F23 -100.66(17) . . . . ?
C53 C52 C55 F23 78.25(19) . . . . ?
C51 C52 C55 F22 21.3(2) . . . . ?
C53 C52 C55 F22 -159.84(15) . . . . ?
C51 C52 C55 F24 140.70(15) . . . . ?
C53 C52 C55 F24 -40.4(2) . . . . ?
C53 C48 B3 C24 22.68(15) . . . . ?
C49 C48 B3 C24 -161.89(11) . . . . ?
C53 C48 B3 C40 139.35(11) . . . . ?
C49 C48 B3 C40 -45.23(15) . . . . ?
C53 C48 B3 C32 -99.93(13) . . . . ?
C49 C48 B3 C32 75.49(13) . . . . ?
C29 C24 B3 C48 -134.16(12) . . . . ?
C25 C24 B3 C48 49.50(14) . . . . ?
C29 C24 B3 C40 104.96(12) . . . . ?
C25 C24 B3 C40 -71.38(13) . . . . ?
C29 C24 B3 C32 -17.16(16) . . . . ?
C25 C24 B3 C32 166.50(11) . . . . ?
C45 C40 B3 C48 -24.27(15) . . . . ?
C41 C40 B3 C48 159.49(11) . . . . ?
C45 C40 B3 C24 95.83(12) . . . . ?
C41 C40 B3 C24 -80.41(13) . . . . ?
C45 C40 B3 C32 -140.68(11) . . . . ?
C41 C40 B3 C32 43.08(14) . . . . ?
C37 C32 B3 C48 -96.73(13) . . . . ?
C33 C32 B3 C48 75.73(13) . . . . ?
C37 C32 B3 C24 142.60(11) . . . . ?
C33 C32 B3 C24 -44.94(15) . . . . ?
C37 C32 B3 C40 24.21(15) . . . . ?
C33 C32 B3 C40 -163.32(11) . . . . ?
O2 B1 O1 C1 6.37(16) . . . . ?
Rh1 B1 O1 C1 -175.02(10) . . . . ?
C4 C1 O1 B1 101.13(15) . . . . ?
C3 C1 O1 B1 -139.98(13) . . . . ?
C2 C1 O1 B1 -18.57(15) . . . . ?
O1 B1 O2 C2 9.98(16) . . . . ?
Rh1 B1 O2 C2 -168.61(11) . . . . ?
C6 C2 O2 B1 -143.76(15) . . . . ?
C5 C2 O2 B1 98.59(14) . . . . ?
C1 C2 O2 B1 -20.66(16) . . . . ?
C8 C7 O3 B2 0.84(16) . . . . ?
C12 C7 O3 B2 -178.93(16) . . . . ?
O4 B2 O3 C7 -0.48(15) . . . . ?
Rh1 B2 O3 C7 179.17(11) . . . . ?
C7 C8 O4 B2 0.58(16) . . . . ?
C9 C8 O4 B2 -179.33(16) . . . . ?
O3 B2 O4 C8 -0.06(15) . . . . ?
Rh1 B2 O4 C8 -179.71(10) . . . . ?
C59 O5 C56 C57 2.8(7) . . . . ?
O5 C56 C57 C58 -26.2(7) . . . . ?
C56 C57 C58 C59 39.8(6) . . . . ?
C57 C58 C59 O5 -36.9(5) . . . . ?
C56 O5 C59 C58 19.1(5) . . . . ?
C60 C61 C62 C63 56(2) . . . . ?
C61 C62 C63 C64 -179.8(13) . . . . ?
