#------------------------------------------------------------------------------
#$Date: 2023-11-01 02:01:48 +0200 (Wed, 01 Nov 2023) $
#$Revision: 287184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714354.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_7714354
loop_
_publ_author_name
'Kolos, Andrey'
'Nelyubina, Yulia V.'
'Podyacheva, Evgeniya'
'Perekalin, Dmitry S.'
_publ_section_title
;
 Rhodium complexes with planar-chiral cyclopentadienyl ligands: synthesis
 from tert-butylacetylene and catalytic performance in C-H activation of
 arylhydroxamates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03279E
_journal_year                    2023
_chemical_formula_moiety         'C42 H62 F12 I4 O2 Rh2'
_chemical_formula_sum            'C42 H62 F12 I4 O2 Rh2'
_chemical_formula_weight         1540.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-14 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                97.3570(10)
_cell_angle_beta                 95.4620(10)
_cell_angle_gamma                92.0970(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6707(2)
_cell_length_b                   11.7677(2)
_cell_length_c                   12.3696(2)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.25
_cell_volume                     1244.53(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.251
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.222
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0388 after correction.
The Ratio of minimum to maximum transmission is 0.8524.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0207P)²+1.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6388
_reflns_number_total             6614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03279e2.cif
_cod_data_source_block           Cp3tBu-HFIP-RhI2
_cod_database_code               7714354
_shelxl_version_number           2014/6
_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_max   0.968
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.25186(2) 0.53181(2) 0.77606(2) 0.01828(3) Uani 1 1 d . . . . .
I2 I 0.54401(2) 0.36520(2) 0.93891(2) 0.01499(3) Uani 1 1 d . . . . .
Rh1 Rh 0.55064(2) 0.56950(2) 0.85931(2) 0.01129(3) Uani 1 1 d . . . . .
F1 F 0.79869(17) 0.69129(11) 0.51886(11) 0.0310(3) Uani 1 1 d . . . . .
F2 F 0.98292(15) 0.81334(13) 0.50282(12) 0.0326(3) Uani 1 1 d . . . . .
F3 F 0.74655(16) 0.84474(12) 0.44835(10) 0.0311(3) Uani 1 1 d . . . . .
F4 F 1.01983(15) 1.00357(12) 0.64559(14) 0.0364(3) Uani 1 1 d . . . . .
F5 F 0.79056(16) 1.04605(11) 0.58545(12) 0.0309(3) Uani 1 1 d . . . . .
F6 F 0.84684(16) 1.03724(11) 0.75746(11) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.65913(15) 0.84890(11) 0.65453(11) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.65016(19) 0.71593(14) 0.78575(14) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.6100(2) 0.61757(14) 0.70492(13) 0.0130(3) Uani 1 1 d . . . . .
H2 H 0.5346 0.6155 0.6436 0.016 Uiso 1 1 calc R U . . .
C3 C 0.6998(2) 0.52347(15) 0.73011(14) 0.0135(3) Uani 1 1 d . . . . .
C4 C 0.7941(2) 0.56392(15) 0.83129(14) 0.0145(3) Uani 1 1 d . . . . .
H4 H 0.8638 0.5188 0.8694 0.017 Uiso 1 1 calc R U . . .
C5 C 0.76771(19) 0.68117(15) 0.86593(14) 0.0134(3) Uani 1 1 d . . . . .
C6 C 0.6179(2) 0.83840(15) 0.76466(14) 0.0143(3) Uani 1 1 d . . . . .
H6 H 0.6900 0.8917 0.8175 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8170(2) 0.86118(16) 0.64064(15) 0.0175(3) Uani 1 1 d . . . . .
H7 H 0.8785 0.8213 0.6956 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8363(2) 0.80293(18) 0.52547(17) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.8695(2) 0.98848(17) 0.65635(18) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.4533(2) 0.88520(15) 0.76675(15) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.4681(2) 1.01408(17) 0.75638(18) 0.0242(4) Uani 1 1 d . . . . .
H11A H 0.5386 1.0532 0.8175 0.036 Uiso 1 1 calc R U . . .
H11B H 0.3657 1.0466 0.7581 0.036 Uiso 1 1 calc R U . . .
H11C H 0.5092 1.0244 0.6870 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3924(2) 0.87103(16) 0.87628(16) 0.0194(3) Uani 1 1 d . . . . .
H12A H 0.3753 0.7892 0.8816 0.029 Uiso 1 1 calc R U . . .
H12B H 0.2943 0.9093 0.8813 0.029 Uiso 1 1 calc R U . . .
H12C H 0.4684 0.9055 0.9363 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3413(2) 0.82524(18) 0.67228(16) 0.0215(4) Uani 1 1 d . . . . .
H13A H 0.3806 0.8364 0.6025 0.032 Uiso 1 1 calc R U . . .
H13B H 0.2392 0.8578 0.6756 0.032 Uiso 1 1 calc R U . . .
H13C H 0.3322 0.7430 0.6781 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7119(2) 0.41148(15) 0.65594(14) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.7907(3) 0.44102(17) 0.55609(16) 0.0223(4) Uani 1 1 d . . . . .
H15A H 0.7233 0.4883 0.5142 0.034 Uiso 1 1 calc R U . . .
H15B H 0.8094 0.3701 0.5094 0.034 Uiso 1 1 calc R U . . .
H15C H 0.8898 0.4835 0.5810 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5521(2) 0.35448(17) 0.61702(16) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.5031 0.3325 0.6800 0.033 Uiso 1 1 calc R U . . .
H16B H 0.5629 0.2859 0.5648 0.033 Uiso 1 1 calc R U . . .
H16C H 0.4876 0.4083 0.5813 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8140(2) 0.32945(16) 0.71289(16) 0.0203(4) Uani 1 1 d . . . . .
H17A H 0.9186 0.3651 0.7325 0.030 Uiso 1 1 calc R U . . .
H17B H 0.8195 0.2580 0.6633 0.030 Uiso 1 1 calc R U . . .
H17C H 0.7696 0.3126 0.7794 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8667(2) 0.75303(15) 0.96096(14) 0.0157(3) Uani 1 1 d . . . . .
C19 C 0.9391(3) 0.67447(18) 1.03910(17) 0.0249(4) Uani 1 1 d . . . . .
H19A H 1.0104 0.6245 1.0011 0.037 Uiso 1 1 calc R U . . .
H19B H 0.8571 0.6274 1.0636 0.037 Uiso 1 1 calc R U . . .
H19C H 0.9962 0.7212 1.1027 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0005(2) 0.81279(17) 0.91275(16) 0.0209(4) Uani 1 1 d . . . . .
H20A H 1.0499 0.7563 0.8637 0.031 Uiso 1 1 calc R U . . .
H20B H 1.0772 0.8473 0.9724 0.031 Uiso 1 1 calc R U . . .
H20C H 0.9596 0.8728 0.8716 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7814(2) 0.84544(17) 1.02741(16) 0.0224(4) Uani 1 1 d . . . . .
H21A H 0.8529 0.8849 1.0878 0.034 Uiso 1 1 calc R U . . .
H21B H 0.6938 0.8095 1.0570 0.034 Uiso 1 1 calc R U . . .
H21C H 0.7431 0.9010 0.9798 0.034 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Rh1 I2 Rh1 100.503(5) . 2_667 ?
I1 Rh1 I2 89.589(5) . 2_667 ?
I1 Rh1 I2 90.405(5) . . ?
I2 Rh1 I2 79.497(5) . 2_667 ?
C1 Rh1 I1 107.91(4) . . ?
C1 Rh1 I2 157.41(4) . . ?
C1 Rh1 I2 112.86(4) . 2_667 ?
C1 Rh1 C5 38.06(6) . . ?
C2 Rh1 I1 90.09(5) . . ?
C2 Rh1 I2 148.28(5) . 2_667 ?
C2 Rh1 I2 132.22(5) . . ?
C2 Rh1 C1 38.17(6) . . ?
C2 Rh1 C3 38.38(6) . . ?
C2 Rh1 C4 63.75(6) . . ?
C2 Rh1 C5 63.76(6) . . ?
C3 Rh1 I1 109.15(5) . . ?
C3 Rh1 I2 97.65(5) . . ?
C3 Rh1 I2 161.13(5) . 2_667 ?
C3 Rh1 C1 64.34(6) . . ?
C3 Rh1 C5 64.33(6) . . ?
C4 Rh1 I1 147.91(5) . . ?
C4 Rh1 I2 122.48(5) . 2_667 ?
C4 Rh1 I2 94.06(5) . . ?
C4 Rh1 C1 63.40(6) . . ?
C4 Rh1 C3 38.76(6) . . ?
C4 Rh1 C5 37.59(6) . . ?
C5 Rh1 I1 145.85(4) . . ?
C5 Rh1 I2 123.21(4) . . ?
C5 Rh1 I2 101.43(4) . 2_667 ?
C7 O1 C6 117.52(14) . . ?
C2 C1 Rh1 68.26(9) . . ?
C2 C1 C5 106.91(14) . . ?
C2 C1 C6 122.86(15) . . ?
C5 C1 Rh1 71.42(9) . . ?
C5 C1 C6 126.79(15) . . ?
C6 C1 Rh1 141.61(12) . . ?
Rh1 C2 H2 121.7 . . ?
C1 C2 Rh1 73.57(9) . . ?
C1 C2 H2 124.9 . . ?
C3 C2 Rh1 71.42(9) . . ?
C3 C2 C1 110.13(15) . . ?
C3 C2 H2 124.9 . . ?
C2 C3 Rh1 70.20(9) . . ?
C2 C3 C4 105.80(15) . . ?
C2 C3 C14 126.32(15) . . ?
C4 C3 Rh1 70.45(9) . . ?
C4 C3 C14 127.21(15) . . ?
C14 C3 Rh1 131.09(12) . . ?
Rh1 C4 H4 122.0 . . ?
C3 C4 Rh1 70.79(10) . . ?
C3 C4 H4 124.8 . . ?
C5 C4 Rh1 73.92(10) . . ?
C5 C4 C3 110.35(15) . . ?
C5 C4 H4 124.8 . . ?
C1 C5 Rh1 70.52(9) . . ?
C1 C5 C18 130.05(15) . . ?
C4 C5 Rh1 68.50(10) . . ?
C4 C5 C1 106.77(15) . . ?
C4 C5 C18 122.66(15) . . ?
C18 C5 Rh1 132.11(11) . . ?
O1 C6 C1 106.78(13) . . ?
O1 C6 H6 107.7 . . ?
O1 C6 C10 104.55(13) . . ?
C1 C6 H6 107.7 . . ?
C1 C6 C10 121.74(14) . . ?
C10 C6 H6 107.7 . . ?
O1 C7 H7 109.4 . . ?
O1 C7 C8 106.53(15) . . ?
O1 C7 C9 110.21(15) . . ?
C8 C7 H7 109.4 . . ?
C8 C7 C9 111.98(15) . . ?
C9 C7 H7 109.4 . . ?
F1 C8 C7 109.30(15) . . ?
F2 C8 F1 107.53(17) . . ?
F2 C8 C7 111.15(17) . . ?
F3 C8 F1 107.67(18) . . ?
F3 C8 F2 108.24(16) . . ?
F3 C8 C7 112.75(16) . . ?
F4 C9 F6 107.04(18) . . ?
F4 C9 C7 111.98(17) . . ?
F5 C9 F4 108.17(16) . . ?
F5 C9 F6 107.36(17) . . ?
F5 C9 C7 111.91(17) . . ?
F6 C9 C7 110.16(15) . . ?
C11 C10 C6 107.37(15) . . ?
C12 C10 C6 109.50(15) . . ?
C12 C10 C11 108.68(15) . . ?
C13 C10 C6 111.80(15) . . ?
C13 C10 C11 109.10(16) . . ?
C13 C10 C12 110.29(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 C15 106.97(15) . . ?
C3 C14 C16 111.29(15) . . ?
C3 C14 C17 111.25(15) . . ?
C16 C14 C15 109.11(16) . . ?
C16 C14 C17 110.41(16) . . ?
C17 C14 C15 107.66(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 109.72(15) . . ?
C5 C18 C20 107.53(14) . . ?
C5 C18 C21 115.37(15) . . ?
C19 C18 C20 107.36(16) . . ?
C19 C18 C21 108.49(16) . . ?
C21 C18 C20 108.09(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Rh1 2.69437(18) . ?
I2 Rh1 2.72727(17) 2_667 ?
I2 Rh1 2.71285(17) . ?
Rh1 I2 2.72728(16) 2_667 ?
Rh1 C1 2.2325(16) . ?
Rh1 C2 2.1621(16) . ?
Rh1 C3 2.1780(16) . ?
Rh1 C4 2.1734(17) . ?
Rh1 C5 2.2446(17) . ?
F1 C8 1.332(2) . ?
F2 C8 1.332(2) . ?
F3 C8 1.328(2) . ?
F4 C9 1.330(2) . ?
F5 C9 1.330(2) . ?
F6 C9 1.343(2) . ?
O1 C6 1.460(2) . ?
O1 C7 1.400(2) . ?
C1 C2 1.438(2) . ?
C1 C5 1.460(2) . ?
C1 C6 1.528(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(2) . ?
C3 C4 1.444(2) . ?
C3 C14 1.519(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(2) . ?
C5 C18 1.528(2) . ?
C6 H6 1.0000 . ?
C6 C10 1.550(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(3) . ?
C7 C9 1.532(3) . ?
C10 C11 1.540(3) . ?
C10 C12 1.527(2) . ?
C10 C13 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.539(2) . ?
C14 C16 1.524(3) . ?
C14 C17 1.527(3) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.529(3) . ?
C18 C20 1.541(2) . ?
C18 C21 1.533(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
Rh1 C1 C2 C3 -62.48(11) . . . . ?
Rh1 C1 C5 C4 59.16(11) . . . . ?
Rh1 C1 C5 C18 -129.18(18) . . . . ?
Rh1 C1 C6 O1 -138.66(16) . . . . ?
Rh1 C1 C6 C10 -19.0(3) . . . . ?
Rh1 C2 C3 C4 -61.87(11) . . . . ?
Rh1 C2 C3 C14 127.05(17) . . . . ?
Rh1 C3 C4 C5 -63.77(12) . . . . ?
Rh1 C3 C14 C15 159.72(14) . . . . ?
Rh1 C3 C14 C16 40.6(2) . . . . ?
Rh1 C3 C14 C17 -82.96(19) . . . . ?
Rh1 C4 C5 C1 -60.46(11) . . . . ?
Rh1 C4 C5 C18 127.12(15) . . . . ?
Rh1 C5 C18 C19 64.6(2) . . . . ?
Rh1 C5 C18 C20 -178.93(13) . . . . ?
Rh1 C5 C18 C21 -58.3(2) . . . . ?
O1 C6 C10 C11 -66.03(17) . . . . ?
O1 C6 C10 C12 176.14(14) . . . . ?
O1 C6 C10 C13 53.60(18) . . . . ?
O1 C7 C8 F1 -63.5(2) . . . . ?
O1 C7 C8 F2 177.93(15) . . . . ?
O1 C7 C8 F3 56.2(2) . . . . ?
O1 C7 C9 F4 178.94(16) . . . . ?
O1 C7 C9 F5 -59.4(2) . . . . ?
O1 C7 C9 F6 59.9(2) . . . . ?
C1 C2 C3 Rh1 63.83(11) . . . . ?
C1 C2 C3 C4 1.96(19) . . . . ?
C1 C2 C3 C14 -169.13(16) . . . . ?
C1 C5 C18 C19 164.54(17) . . . . ?
C1 C5 C18 C20 -79.0(2) . . . . ?
C1 C5 C18 C21 41.7(2) . . . . ?
C1 C6 C10 C11 173.21(16) . . . . ?
C1 C6 C10 C12 55.4(2) . . . . ?
C1 C6 C10 C13 -67.2(2) . . . . ?
C2 C1 C5 Rh1 -59.29(11) . . . . ?
C2 C1 C5 C4 -0.14(18) . . . . ?
C2 C1 C5 C18 171.53(16) . . . . ?
C2 C1 C6 O1 -42.6(2) . . . . ?
C2 C1 C6 C10 77.1(2) . . . . ?
C2 C3 C4 Rh1 61.71(11) . . . . ?
C2 C3 C4 C5 -2.06(19) . . . . ?
C2 C3 C14 C15 64.9(2) . . . . ?
C2 C3 C14 C16 -54.2(2) . . . . ?
C2 C3 C14 C17 -177.74(16) . . . . ?
C3 C4 C5 Rh1 61.83(12) . . . . ?
C3 C4 C5 C1 1.37(19) . . . . ?
C3 C4 C5 C18 -171.05(15) . . . . ?
C4 C3 C14 C15 -104.3(2) . . . . ?
C4 C3 C14 C16 136.63(18) . . . . ?
C4 C3 C14 C17 13.0(2) . . . . ?
C4 C5 C18 C19 -25.0(2) . . . . ?
C4 C5 C18 C20 91.51(19) . . . . ?
C4 C5 C18 C21 -147.82(17) . . . . ?
C5 C1 C2 Rh1 61.33(11) . . . . ?
C5 C1 C2 C3 -1.16(18) . . . . ?
C5 C1 C6 O1 113.69(17) . . . . ?
C5 C1 C6 C10 -126.63(18) . . . . ?
C6 O1 C7 C8 147.83(15) . . . . ?
C6 O1 C7 C9 -90.47(18) . . . . ?
C6 C1 C2 Rh1 -138.34(15) . . . . ?
C6 C1 C2 C3 159.18(15) . . . . ?
C6 C1 C5 Rh1 141.37(17) . . . . ?
C6 C1 C5 C4 -159.47(16) . . . . ?
C6 C1 C5 C18 12.2(3) . . . . ?
C7 O1 C6 C1 -76.64(18) . . . . ?
C7 O1 C6 C10 153.12(14) . . . . ?
C8 C7 C9 F4 -62.7(2) . . . . ?
C8 C7 C9 F5 59.0(2) . . . . ?
C8 C7 C9 F6 178.34(16) . . . . ?
C9 C7 C8 F1 175.90(16) . . . . ?
C9 C7 C8 F2 57.4(2) . . . . ?
C9 C7 C8 F3 -64.4(2) . . . . ?
C14 C3 C4 Rh1 -127.31(17) . . . . ?
C14 C3 C4 C5 168.92(16) . . . . ?
