# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBuOMe-Rhcod
_database_code_depnum_ccdc_archive 'CCDC 2288535'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_vrf_RINTA01_Cp3tBuOMe-Rhcod     
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The best available crystal was a thin needle of low reflective power.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H45 O Rh'
_chemical_formula_sum            'C27 H45 O Rh'
_chemical_formula_weight         488.54
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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'

_cell_length_a                   9.922(6)
_cell_length_b                   15.460(10)
_cell_length_c                   16.460(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2525(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    502
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.7838.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2212
_diffrn_reflns_av_unetI/netI     0.1624
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24640
_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         25.996
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3053
_reflns_number_total             4951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(10)
_refine_ls_extinction_coef       0.0046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(10)
 0.48(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C6(H6), C20(H20), C21(H21), C24(H24), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.53714(11) 0.65013(7) 0.29370(7) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.2197(8) 0.4527(5) 0.2039(6) 0.0270(19) Uani 1 1 d . . . . .
C1 C 0.3526(12) 0.5806(8) 0.2320(7) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.4766(13) 0.5394(8) 0.2141(8) 0.026(3) Uani 1 1 d . . . . .
H2 H 0.4994 0.4823 0.2304 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5624(13) 0.5947(9) 0.1684(7) 0.024(3) Uani 1 1 d . . . . .
C4 C 0.4916(11) 0.6752(8) 0.1638(8) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.5267 0.7268 0.1406 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3600(11) 0.6669(7) 0.1992(8) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.2253(14) 0.5287(9) 0.2554(8) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.1441 0.5652 0.2446 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1990(16) 0.4733(10) 0.1196(9) 0.040(4) Uani 1 1 d . . . . .
H7A H 0.2047 0.4203 0.0871 0.060 Uiso 1 1 calc R U . . .
H7B H 0.2685 0.5141 0.1017 0.060 Uiso 1 1 calc R U . . .
H7C H 0.1098 0.4995 0.1127 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2157(15) 0.4915(9) 0.3447(8) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.0854(14) 0.4389(9) 0.3490(9) 0.039(4) Uani 1 1 d . . . . .
H9A H 0.0097 0.4748 0.3310 0.059 Uiso 1 1 calc R U . . .
H9B H 0.0699 0.4202 0.4051 0.059 Uiso 1 1 calc R U . . .
H9C H 0.0930 0.3881 0.3137 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3346(14) 0.4343(8) 0.3661(8) 0.034(3) Uani 1 1 d . . . . .
H10A H 0.3358 0.3839 0.3300 0.051 Uiso 1 1 calc R U . . .
H10B H 0.3265 0.4151 0.4226 0.051 Uiso 1 1 calc R U . . .
H10C H 0.4184 0.4671 0.3594 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2067(15) 0.5685(10) 0.4038(8) 0.039(4) Uani 1 1 d . . . . .
H11A H 0.2877 0.6042 0.3985 0.058 Uiso 1 1 calc R U . . .
H11B H 0.1995 0.5469 0.4596 0.058 Uiso 1 1 calc R U . . .
H11C H 0.1270 0.6032 0.3907 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6923(14) 0.5706(9) 0.1221(9) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.7630(15) 0.4926(10) 0.1617(10) 0.045(4) Uani 1 1 d . . . . .
H13A H 0.8432 0.4773 0.1301 0.067 Uiso 1 1 calc R U . . .
H13B H 0.7010 0.4432 0.1630 0.067 Uiso 1 1 calc R U . . .
H13C H 0.7896 0.5075 0.2173 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7906(13) 0.6472(12) 0.1189(9) 0.044(4) Uani 1 1 d . . . . .
H14A H 0.7470 0.6964 0.0921 0.066 Uiso 1 1 calc R U . . .
H14B H 0.8712 0.6305 0.0883 0.066 Uiso 1 1 calc R U . . .
H14C H 0.8164 0.6636 0.1743 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6499(14) 0.5459(12) 0.0353(8) 0.047(4) Uani 1 1 d . . . . .
H15A H 0.5972 0.5931 0.0114 0.070 Uiso 1 1 calc R U . . .
H15B H 0.5950 0.4932 0.0368 0.070 Uiso 1 1 calc R U . . .
H15C H 0.7305 0.5356 0.0022 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2514(13) 0.7375(8) 0.1916(9) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.3145(14) 0.8242(8) 0.1636(8) 0.032(3) Uani 1 1 d . . . . .
H17A H 0.3822 0.8428 0.2032 0.048 Uiso 1 1 calc R U . . .
H17B H 0.2439 0.8683 0.1593 0.048 Uiso 1 1 calc R U . . .
H17C H 0.3574 0.8163 0.1104 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1516(14) 0.7098(10) 0.1236(10) 0.045(4) Uani 1 1 d . . . . .
H18A H 0.2022 0.6947 0.0745 0.067 Uiso 1 1 calc R U . . .
H18B H 0.0901 0.7577 0.1116 0.067 Uiso 1 1 calc R U . . .
H18C H 0.0996 0.6595 0.1419 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1746(14) 0.7511(9) 0.2713(9) 0.037(4) Uani 1 1 d . . . . .
H19A H 0.1260 0.6980 0.2854 0.056 Uiso 1 1 calc R U . . .
H19B H 0.1101 0.7986 0.2648 0.056 Uiso 1 1 calc R U . . .
H19C H 0.2385 0.7653 0.3147 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5637(14) 0.6111(9) 0.4185(8) 0.031(4) Uani 1 1 d . . . . .
H20 H 0.5071 0.5605 0.4348 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6772(14) 0.5888(9) 0.3697(9) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.6851 0.5253 0.3594 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8124(12) 0.6349(9) 0.3719(9) 0.034(4) Uani 1 1 d . . . . .
H22A H 0.8693 0.6140 0.3265 0.041 Uiso 1 1 calc R U . . .
H22B H 0.8591 0.6212 0.4235 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7938(13) 0.7343(9) 0.3646(9) 0.033(4) Uani 1 1 d . . . . .
H23A H 0.7864 0.7600 0.4196 0.039 Uiso 1 1 calc R U . . .
H23B H 0.8734 0.7599 0.3375 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6687(13) 0.7545(9) 0.3164(8) 0.033(3) Uani 1 1 d . . . . .
H24 H 0.6875 0.7899 0.2668 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5429(17) 0.7722(9) 0.3508(8) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.4911 0.8178 0.3210 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5118(16) 0.7692(9) 0.4419(8) 0.043(4) Uani 1 1 d . . . . .
H26A H 0.4133 0.7734 0.4503 0.051 Uiso 1 1 calc R U . . .
H26B H 0.5547 0.8192 0.4692 0.051 Uiso 1 1 calc R U . . .
C27 C 0.5645(15) 0.6842(9) 0.4802(8) 0.037(4) Uani 1 1 d . . . . .
H27A H 0.6575 0.6931 0.5004 0.044 Uiso 1 1 calc R U . . .
H27B H 0.5070 0.6683 0.5271 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 C1 2.353(13) . ?
Rh1 C2 2.238(12) . ?
Rh1 C3 2.247(12) . ?
Rh1 C4 2.219(13) . ?
Rh1 C5 2.361(12) . ?
Rh1 C20 2.157(13) . ?
Rh1 C21 2.097(14) . ?
Rh1 C24 2.109(13) . ?
Rh1 C25 2.110(13) . ?
O1 C6 1.451(14) . ?
O1 C7 1.437(17) . ?
C1 C2 1.416(16) . ?
C1 C5 1.440(17) . ?
C1 C6 1.545(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(17) . ?
C3 C4 1.431(17) . ?
C3 C12 1.543(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.436(16) . ?
C5 C16 1.540(16) . ?
C6 H6 1.0000 . ?
C6 C8 1.582(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(19) . ?
C8 C10 1.515(19) . ?
C8 C11 1.538(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.540(19) . ?
C12 C14 1.54(2) . ?
C12 C15 1.539(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.549(18) . ?
C16 C18 1.554(18) . ?
C16 C19 1.532(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.425(19) . ?
C20 C27 1.520(17) . ?
C21 H21 1.0000 . ?
C21 C22 1.519(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.552(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(18) . ?
C24 H24 1.0000 . ?
C24 C25 1.40(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.548(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
C1 Rh1 C5 35.6(4) . . ?
C2 Rh1 C1 35.8(4) . . ?
C2 Rh1 C3 36.9(5) . . ?
C2 Rh1 C5 59.9(4) . . ?
C3 Rh1 C1 61.1(4) . . ?
C3 Rh1 C5 61.3(4) . . ?
C4 Rh1 C1 60.4(4) . . ?
C4 Rh1 C2 61.0(5) . . ?
C4 Rh1 C3 37.4(4) . . ?
C4 Rh1 C5 36.4(4) . . ?
C20 Rh1 C1 112.2(5) . . ?
C20 Rh1 C2 112.1(5) . . ?
C20 Rh1 C3 138.9(5) . . ?
C20 Rh1 C4 172.4(5) . . ?
C20 Rh1 C5 138.5(5) . . ?
C21 Rh1 C1 124.5(5) . . ?
C21 Rh1 C2 100.5(5) . . ?
C21 Rh1 C3 107.6(5) . . ?
C21 Rh1 C4 142.1(5) . . ?
C21 Rh1 C5 159.4(5) . . ?
C21 Rh1 C20 39.1(5) . . ?
C21 Rh1 C24 80.2(5) . . ?
C21 Rh1 C25 96.9(6) . . ?
C24 Rh1 C1 155.1(5) . . ?
C24 Rh1 C2 148.8(5) . . ?
C24 Rh1 C3 112.7(5) . . ?
C24 Rh1 C4 99.4(5) . . ?
C24 Rh1 C5 119.6(5) . . ?
C24 Rh1 C20 88.3(5) . . ?
C24 Rh1 C25 38.7(5) . . ?
C25 Rh1 C1 128.5(5) . . ?
C25 Rh1 C2 162.3(5) . . ?
C25 Rh1 C3 138.3(5) . . ?
C25 Rh1 C4 106.2(5) . . ?
C25 Rh1 C5 102.5(5) . . ?
C25 Rh1 C20 79.8(5) . . ?
C7 O1 C6 113.0(10) . . ?
C2 C1 Rh1 67.7(7) . . ?
C2 C1 C5 107.1(11) . . ?
C2 C1 C6 121.9(11) . . ?
C5 C1 Rh1 72.5(7) . . ?
C5 C1 C6 128.0(11) . . ?
C6 C1 Rh1 139.9(8) . . ?
Rh1 C2 H2 118.8 . . ?
C1 C2 Rh1 76.5(7) . . ?
C1 C2 H2 124.5 . . ?
C1 C2 C3 111.1(11) . . ?
C3 C2 Rh1 71.9(7) . . ?
C3 C2 H2 124.5 . . ?
C2 C3 Rh1 71.2(7) . . ?
C2 C3 C4 104.9(11) . . ?
C2 C3 C12 128.0(12) . . ?
C4 C3 Rh1 70.3(7) . . ?
C4 C3 C12 126.4(11) . . ?
C12 C3 Rh1 129.7(9) . . ?
Rh1 C4 H4 117.3 . . ?
C3 C4 Rh1 72.4(7) . . ?
C3 C4 H4 124.9 . . ?
C3 C4 C5 110.3(11) . . ?
C5 C4 Rh1 77.2(7) . . ?
C5 C4 H4 124.9 . . ?
C1 C5 Rh1 71.9(7) . . ?
C1 C5 C16 130.7(11) . . ?
C4 C5 Rh1 66.4(7) . . ?
C4 C5 C1 106.3(10) . . ?
C4 C5 C16 122.7(11) . . ?
C16 C5 Rh1 130.7(9) . . ?
O1 C6 C1 107.8(10) . . ?
O1 C6 H6 108.8 . . ?
O1 C6 C8 104.3(10) . . ?
C1 C6 H6 108.8 . . ?
C1 C6 C8 118.1(11) . . ?
C8 C6 H6 108.8 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 106.7(12) . . ?
C9 C8 C11 109.4(12) . . ?
C10 C8 C6 112.4(12) . . ?
C10 C8 C9 109.7(12) . . ?
C10 C8 C11 110.5(12) . . ?
C11 C8 C6 108.0(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C3 111.2(11) . . ?
C14 C12 C3 111.2(12) . . ?
C14 C12 C13 109.2(12) . . ?
C14 C12 C15 109.4(12) . . ?
C15 C12 C3 106.9(11) . . ?
C15 C12 C13 108.9(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 C17 110.8(10) . . ?
C5 C16 C18 108.0(11) . . ?
C17 C16 C18 106.4(11) . . ?
C19 C16 C5 112.0(11) . . ?
C19 C16 C17 109.8(11) . . ?
C19 C16 C18 109.7(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Rh1 C20 H20 113.9 . . ?
C21 C20 Rh1 68.2(8) . . ?
C21 C20 H20 113.9 . . ?
C21 C20 C27 123.5(12) . . ?
C27 C20 Rh1 115.4(9) . . ?
C27 C20 H20 113.9 . . ?
Rh1 C21 H21 113.3 . . ?
C20 C21 Rh1 72.7(8) . . ?
C20 C21 H21 113.3 . . ?
C20 C21 C22 124.8(12) . . ?
C22 C21 Rh1 112.8(9) . . ?
C22 C21 H21 113.3 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.0(11) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 110.1(11) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
Rh1 C24 H24 113.0 . . ?
C23 C24 Rh1 116.4(9) . . ?
C23 C24 H24 113.0 . . ?
C25 C24 Rh1 70.7(8) . . ?
C25 C24 C23 124.2(12) . . ?
C25 C24 H24 113.0 . . ?
Rh1 C25 H25 113.5 . . ?
C24 C25 Rh1 70.6(8) . . ?
C24 C25 H25 113.5 . . ?
C24 C25 C26 124.8(13) . . ?
C26 C25 Rh1 113.8(9) . . ?
C26 C25 H25 113.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.9(11) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C20 C27 C26 110.9(10) . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?

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 -64.2(9) . . . . ?
Rh1 C1 C5 C4 57.7(8) . . . . ?
Rh1 C1 C5 C16 -128.6(15) . . . . ?
Rh1 C1 C6 O1 -133.0(11) . . . . ?
Rh1 C1 C6 C8 -15.4(19) . . . . ?
Rh1 C2 C3 C4 -62.6(8) . . . . ?
Rh1 C2 C3 C12 126.1(13) . . . . ?
Rh1 C3 C4 C5 -68.6(9) . . . . ?
Rh1 C3 C12 C13 68.0(16) . . . . ?
Rh1 C3 C12 C14 -54.0(16) . . . . ?
Rh1 C3 C12 C15 -173.4(10) . . . . ?
Rh1 C4 C5 C1 -61.3(9) . . . . ?
Rh1 C4 C5 C16 124.5(12) . . . . ?
Rh1 C5 C16 C17 70.1(15) . . . . ?
Rh1 C5 C16 C18 -173.8(9) . . . . ?
Rh1 C5 C16 C19 -52.9(15) . . . . ?
Rh1 C20 C21 C22 106.1(13) . . . . ?
Rh1 C20 C27 C26 13.7(16) . . . . ?
Rh1 C21 C22 C23 34.4(14) . . . . ?
Rh1 C24 C25 C26 106.0(13) . . . . ?
Rh1 C25 C26 C27 33.5(16) . . . . ?
O1 C6 C8 C9 -56.9(14) . . . . ?
O1 C6 C8 C10 63.4(14) . . . . ?
O1 C6 C8 C11 -174.4(11) . . . . ?
C1 C2 C3 Rh1 67.1(9) . . . . ?
C1 C2 C3 C4 4.5(15) . . . . ?
C1 C2 C3 C12 -166.7(12) . . . . ?
C1 C5 C16 C17 171.6(13) . . . . ?
C1 C5 C16 C18 -72.3(18) . . . . ?
C1 C5 C16 C19 48.7(19) . . . . ?
C1 C6 C8 C9 -176.4(12) . . . . ?
C1 C6 C8 C10 -56.1(15) . . . . ?
C1 C6 C8 C11 66.0(16) . . . . ?
C2 C1 C5 Rh1 -59.1(9) . . . . ?
C2 C1 C5 C4 -1.3(14) . . . . ?
C2 C1 C5 C16 172.3(13) . . . . ?
C2 C1 C6 O1 -40.5(16) . . . . ?
C2 C1 C6 C8 77.2(15) . . . . ?
C2 C3 C4 Rh1 63.3(8) . . . . ?
C2 C3 C4 C5 -5.3(14) . . . . ?
C2 C3 C12 C13 -28.7(19) . . . . ?
C2 C3 C12 C14 -150.7(13) . . . . ?
C2 C3 C12 C15 89.9(16) . . . . ?
C3 C4 C5 Rh1 65.5(9) . . . . ?
C3 C4 C5 C1 4.2(14) . . . . ?
C3 C4 C5 C16 -170.1(12) . . . . ?
C4 C3 C12 C13 161.8(13) . . . . ?
C4 C3 C12 C14 39.9(18) . . . . ?
C4 C3 C12 C15 -79.5(16) . . . . ?
C4 C5 C16 C17 -15.7(18) . . . . ?
C4 C5 C16 C18 100.5(14) . . . . ?
C4 C5 C16 C19 -138.6(13) . . . . ?
C5 C1 C2 Rh1 62.2(9) . . . . ?
C5 C1 C2 C3 -2.0(15) . . . . ?
C5 C1 C6 O1 117.4(14) . . . . ?
C5 C1 C6 C8 -125.0(14) . . . . ?
C6 C1 C2 Rh1 -135.9(11) . . . . ?
C6 C1 C2 C3 159.9(11) . . . . ?
C6 C1 C5 Rh1 140.5(13) . . . . ?
C6 C1 C5 C4 -161.8(11) . . . . ?
C6 C1 C5 C16 12(2) . . . . ?
C7 O1 C6 C1 -65.8(13) . . . . ?
C7 O1 C6 C8 167.9(11) . . . . ?
C12 C3 C4 Rh1 -125.3(13) . . . . ?
C12 C3 C4 C5 166.1(12) . . . . ?
C20 C21 C22 C23 -49.8(18) . . . . ?
C21 C20 C27 C26 93.4(16) . . . . ?
C21 C22 C23 C24 -29.2(16) . . . . ?
C22 C23 C24 Rh1 11.8(15) . . . . ?
C22 C23 C24 C25 95.6(16) . . . . ?
C23 C24 C25 Rh1 -109.3(13) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C27 -48.7(19) . . . . ?
C25 C26 C27 C20 -29.7(17) . . . . ?
C27 C20 C21 Rh1 -106.8(12) . . . . ?
C27 C20 C21 C22 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(10)
2 0.48(10)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-HFIP-RhI2
_database_code_depnum_ccdc_archive 'CCDC 2288538'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H62 F12 I4 O2 Rh2'
_chemical_formula_sum            'C42 H62 F12 I4 O2 Rh2'
_chemical_formula_weight         1540.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6707(2)
_cell_length_b                   11.7677(2)
_cell_length_c                   12.3696(2)
_cell_angle_alpha                97.3570(10)
_cell_angle_beta                 95.4620(10)
_cell_angle_gamma                92.0970(10)
_cell_volume                     1244.53(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.644
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6388
_reflns_number_total             6614
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.060
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-OH-RhCl2
_database_code_depnum_ccdc_archive 'CCDC 2288536'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H62 Cl4 O2 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C38 H64 Cl10 O2 Rh2'
_chemical_formula_weight         1113.21
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1497(3)
_cell_length_b                   10.4552(3)
_cell_length_c                   12.8567(4)
_cell_angle_alpha                81.7540(10)
_cell_angle_beta                 74.7190(10)
_cell_angle_gamma                67.4720(10)
_cell_volume                     1214.27(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.0999
_exptl_absorpt_correction_T_min  0.0639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.6396.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24762
_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         25.999
_diffrn_reflns_theta_min         1.644
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4298
_reflns_number_total             4768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.139
_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)+(0.0914P)²+3.8470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Rh1-Cl1 \\sim Rh1-Cl1'
 with sigma of 0.02
 Rh1-Cl2 \\sim Rh1-Cl2'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1') \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O1) = Uanis(O1')
Uanis(Cl1) = Uanis(Cl1')
4. Others
 Sof(H6B)=Sof(O1')=Sof(H1')=1-FVAR(1)
 Sof(H6A)=Sof(O1)=Sof(H1)=FVAR(1)
 Sof(Cl1)=Sof(Cl2)=1-FVAR(2)
 Sof(Cl1')=Sof(Cl2')=FVAR(2)
5.a Riding coordinates:
 O1(H1), O1'(H1')
5.b Ternary CH refined with riding coordinates:
 C6(H6B), C6(H6A), C1S(H1S)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10B,H10A,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.64069(5) 0.37624(5) 0.57140(3) 0.04174(18) Uani 1 1 d D . . . .
C1 C 0.5432(6) 0.3118(6) 0.7305(4) 0.0422(12) Uani 1 1 d . . . . .
C2 C 0.6132(6) 0.4032(6) 0.7370(4) 0.0417(12) Uani 1 1 d . . . . .
H2 H 0.5640 0.4903 0.7692 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7636(7) 0.3502(6) 0.6902(5) 0.0455(13) Uani 1 1 d . . . . .
C4 C 0.7910(7) 0.2193(6) 0.6516(5) 0.0472(13) Uani 1 1 d . . . . .
H4 H 0.8847 0.1586 0.6167 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6580(7) 0.1912(6) 0.6726(5) 0.0484(13) Uani 1 1 d . . . . .
C6 C 0.3817(7) 0.3482(7) 0.7839(5) 0.0480(13) Uani 1 1 d . . . . .
H6B H 0.3415 0.4519 0.7799 0.058 Uiso 0.484(8) 1 calc R U P A 2
H6A H 0.3415 0.2962 0.7490 0.058 Uiso 0.516(8) 1 calc R U P A 1
C7 C 0.3529(8) 0.3104(8) 0.9074(5) 0.0566(15) Uani 1 1 d . . . . .
C8 C 0.4231(19) 0.1546(10) 0.9282(8) 0.146(6) Uani 1 1 d . . . . .
H8A H 0.3781 0.1066 0.8964 0.219 Uiso 1 1 calc R U . . .
H8B H 0.4081 0.1328 1.0062 0.219 Uiso 1 1 calc R U . . .
H8C H 0.5283 0.1241 0.8954 0.219 Uiso 1 1 calc R U . . .
C9 C 0.4132(9) 0.3869(11) 0.9648(6) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.5204 0.3523 0.9419 0.113 Uiso 1 1 calc R U . . .
H9B H 0.3841 0.3709 1.0430 0.113 Uiso 1 1 calc R U . . .
H9C H 0.3738 0.4864 0.9462 0.113 Uiso 1 1 calc R U . . .
C10 C 0.1916(10) 0.3602(16) 0.9530(7) 0.113(4) Uani 1 1 d . . . . .
H10B H 0.1723 0.3402 1.0312 0.169 Uiso 1 1 calc R U . . .
H10A H 0.1476 0.3127 0.9197 0.169 Uiso 1 1 calc R U . . .
H10C H 0.1491 0.4604 0.9380 0.169 Uiso 1 1 calc R U . . .
C11 C 0.8770(7) 0.4130(7) 0.6923(6) 0.0532(15) Uani 1 1 d . . . . .
C12 C 0.8152(8) 0.5688(7) 0.6781(7) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.8034 0.5953 0.6039 0.103 Uiso 1 1 calc R U . . .
H12B H 0.8824 0.6073 0.6927 0.103 Uiso 1 1 calc R U . . .
H12C H 0.7198 0.6051 0.7285 0.103 Uiso 1 1 calc R U . . .
C13 C 1.0181(7) 0.3511(7) 0.6092(6) 0.0559(15) Uani 1 1 d . . . . .
H13A H 1.0609 0.2511 0.6251 0.084 Uiso 1 1 calc R U . . .
H13B H 1.0872 0.3947 0.6115 0.084 Uiso 1 1 calc R U . . .
H13C H 0.9975 0.3674 0.5371 0.084 Uiso 1 1 calc R U . . .
C14 C 0.9064(8) 0.3745(10) 0.8076(6) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.8152 0.4155 0.8612 0.109 Uiso 1 1 calc R U . . .
H14B H 0.9798 0.4102 0.8147 0.109 Uiso 1 1 calc R U . . .
H14C H 0.9429 0.2734 0.8195 0.109 Uiso 1 1 calc R U . . .
C15 C 0.6608(9) 0.0528(7) 0.6434(6) 0.0624(18) Uani 1 1 d . . . . .
C16 C 0.7540(12) 0.0203(10) 0.5284(8) 0.102(4) Uani 1 1 d . . . . .
H16A H 0.7189 0.0999 0.4791 0.153 Uiso 1 1 calc R U . . .
H16B H 0.7458 -0.0613 0.5055 0.153 Uiso 1 1 calc R U . . .
H16C H 0.8566 0.0018 0.5271 0.153 Uiso 1 1 calc R U . . .
C17 C 0.7368(12) -0.0574(8) 0.7225(9) 0.092(3) Uani 1 1 d . . . . .
H17A H 0.8417 -0.0734 0.7038 0.138 Uiso 1 1 calc R U . . .
H17B H 0.7229 -0.1441 0.7181 0.138 Uiso 1 1 calc R U . . .
H17C H 0.6943 -0.0253 0.7961 0.138 Uiso 1 1 calc R U . . .
C18 C 0.5102(10) 0.0514(8) 0.6489(6) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.4510 0.0673 0.7229 0.104 Uiso 1 1 calc R U . . .
H18B H 0.5201 -0.0388 0.6277 0.104 Uiso 1 1 calc R U . . .
H18C H 0.4623 0.1247 0.5998 0.104 Uiso 1 1 calc R U . . .
Cl1' Cl 0.5449(10) 0.6514(9) 0.5387(7) 0.0373(8) Uani 0.349(16) 1 d D U P B 1
Cl2' Cl 0.7946(11) 0.3744(10) 0.3940(7) 0.0401(16) Uani 0.349(16) 1 d D . P B 1
O1 O 0.3031(10) 0.4852(10) 0.7737(7) 0.0553(15) Uani 0.516(8) 1 d . . P A 1
H1 H 0.3020 0.5032 0.7020 0.066 Uiso 0.516(8) 1 d R U P A 1
Cl1 Cl 0.5362(5) 0.6253(6) 0.5231(4) 0.0373(8) Uani 0.651(16) 1 d D . P B 2
Cl2 Cl 0.8306(7) 0.3324(9) 0.4085(4) 0.0519(12) Uani 0.651(16) 1 d D . P B 2
O1' O 0.2994(10) 0.3131(10) 0.7293(7) 0.0553(15) Uani 0.484(8) 1 d . . P A 2
H1' H 0.3008 0.3608 0.6650 0.066 Uiso 0.484(8) 1 d R U P A 2
Cl1S Cl 0.0638(4) 0.7896(3) 0.8994(3) 0.1141(10) Uani 1 1 d . . . . .
Cl2S Cl 0.1434(3) 0.9997(2) 0.7609(2) 0.0884(7) Uani 1 1 d . . . . .
Cl3S Cl 0.3611(3) 0.7800(3) 0.8490(2) 0.0950(8) Uani 1 1 d . . . . .
C1S C 0.2012(9) 0.8268(8) 0.8018(6) 0.0629(17) Uani 1 1 d . . . . .
H1S H 0.2246 0.7713 0.7378 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 C1 2.160(5) . ?
Rh1 C2 2.118(5) . ?
Rh1 C3 2.143(6) . ?
Rh1 C4 2.123(6) . ?
Rh1 C5 2.146(6) . ?
Rh1 Cl1' 2.669(9) . ?
Rh1 Cl1' 2.752(9) 2_666 ?
Rh1 Cl2' 2.399(8) . ?
Rh1 Cl1 2.461(5) . ?
Rh1 Cl1 2.424(6) 2_666 ?
Rh1 Cl2 2.405(5) . ?
C1 C2 1.414(8) . ?
C1 C5 1.479(8) . ?
C1 C6 1.518(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(8) . ?
C3 C4 1.424(8) . ?
C3 C11 1.534(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.439(9) . ?
C5 C15 1.534(9) . ?
C6 H6B 1.0000 . ?
C6 H6A 1.0000 . ?
C6 C7 1.559(8) . ?
C6 O1 1.353(11) . ?
C6 O1' 1.394(11) . ?
C7 C8 1.522(12) . ?
C7 C9 1.530(11) . ?
C7 C10 1.490(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.507(10) . ?
C11 C13 1.514(9) . ?
C11 C14 1.556(10) . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.536(11) . ?
C15 C17 1.534(12) . ?
C15 C18 1.517(11) . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cl1' Rh1 2.752(9) 2_666 ?
O1 H1 0.9163 . ?
Cl1 Rh1 2.424(6) 2_666 ?
O1' H1' 0.9020 . ?
Cl1S C1S 1.739(8) . ?
Cl2S C1S 1.722(8) . ?
Cl3S C1S 1.751(8) . ?
C1S H1S 1.0000 . ?

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
C1 Rh1 Cl1' 112.5(3) . . ?
C1 Rh1 Cl1' 98.1(2) . 2_666 ?
C1 Rh1 Cl2' 162.5(3) . . ?
C1 Rh1 Cl1 115.33(19) . . ?
C1 Rh1 Cl1 98.42(18) . 2_666 ?
C1 Rh1 Cl2 151.2(3) . . ?
C2 Rh1 C1 38.6(2) . . ?
C2 Rh1 C3 38.4(2) . . ?
C2 Rh1 C4 64.0(2) . . ?
C2 Rh1 C5 65.8(2) . . ?
C2 Rh1 Cl1' 88.8(2) . . ?
C2 Rh1 Cl1' 131.2(3) . 2_666 ?
C2 Rh1 Cl2' 145.3(3) . . ?
C2 Rh1 Cl1 129.32(19) . 2_666 ?
C2 Rh1 Cl1 95.1(2) . . ?
C2 Rh1 Cl2 139.2(2) . . ?
C3 Rh1 C1 65.7(2) . . ?
C3 Rh1 C5 66.8(2) . . ?
C3 Rh1 Cl1' 162.0(2) . 2_666 ?
C3 Rh1 Cl1' 100.5(2) . . ?
C3 Rh1 Cl2' 109.8(3) . . ?
C3 Rh1 Cl1 163.94(19) . 2_666 ?
C3 Rh1 Cl1 108.4(2) . . ?
C3 Rh1 Cl2 101.5(2) . . ?
C4 Rh1 C1 65.5(2) . . ?
C4 Rh1 C3 39.0(2) . . ?
C4 Rh1 C5 39.4(2) . . ?
C4 Rh1 Cl1' 138.6(2) . . ?
C4 Rh1 Cl1' 128.5(2) . 2_666 ?
C4 Rh1 Cl2' 100.1(3) . . ?
C4 Rh1 Cl1 133.5(2) . 2_666 ?
C4 Rh1 Cl1 146.3(2) . . ?
C4 Rh1 Cl2 88.2(3) . . ?
C5 Rh1 C1 40.2(2) . . ?
C5 Rh1 Cl1' 95.9(2) . 2_666 ?
C5 Rh1 Cl1' 152.3(3) . . ?
C5 Rh1 Cl2' 122.4(3) . . ?
C5 Rh1 Cl1 99.7(2) . 2_666 ?
C5 Rh1 Cl1 155.5(2) . . ?
C5 Rh1 Cl2 111.6(3) . . ?
Cl1' Rh1 Cl1' 92.9(3) . 2_666 ?
Cl2' Rh1 Cl1' 84.7(3) . . ?
Cl2' Rh1 Cl1' 83.2(3) . 2_666 ?
Cl1 Rh1 Cl1 80.2(3) 2_666 . ?
Cl2 Rh1 Cl1 91.4(2) . 2_666 ?
Cl2 Rh1 Cl1 92.9(2) . . ?
C2 C1 Rh1 69.1(3) . . ?
C2 C1 C5 106.3(5) . . ?
C2 C1 C6 119.2(5) . . ?
C5 C1 Rh1 69.4(3) . . ?
C5 C1 C6 134.4(5) . . ?
C6 C1 Rh1 128.3(4) . . ?
Rh1 C2 H2 123.6 . . ?
C1 C2 Rh1 72.3(3) . . ?
C1 C2 H2 123.9 . . ?
C3 C2 Rh1 71.8(3) . . ?
C3 C2 C1 112.1(5) . . ?
C3 C2 H2 123.9 . . ?
C2 C3 Rh1 69.9(3) . . ?
C2 C3 C4 105.5(5) . . ?
C2 C3 C11 126.8(5) . . ?
C4 C3 Rh1 69.8(3) . . ?
C4 C3 C11 127.3(5) . . ?
C11 C3 Rh1 129.8(4) . . ?
Rh1 C4 H4 124.7 . . ?
C3 C4 Rh1 71.2(3) . . ?
C3 C4 H4 124.5 . . ?
C3 C4 C5 111.0(5) . . ?
C5 C4 Rh1 71.1(3) . . ?
C5 C4 H4 124.5 . . ?
C1 C5 Rh1 70.4(3) . . ?
C1 C5 C15 134.1(6) . . ?
C4 C5 Rh1 69.5(3) . . ?
C4 C5 C1 105.0(5) . . ?
C4 C5 C15 120.7(6) . . ?
C15 C5 Rh1 128.0(5) . . ?
C1 C6 H6B 103.7 . . ?
C1 C6 H6A 108.3 . . ?
C1 C6 C7 113.3(5) . . ?
C7 C6 H6B 103.7 . . ?
C7 C6 H6A 108.3 . . ?
O1 C6 C1 112.7(6) . . ?
O1 C6 H6A 108.3 . . ?
O1 C6 C7 105.7(6) . . ?
O1' C6 C1 116.2(6) . . ?
O1' C6 H6B 103.7 . . ?
O1' C6 C7 114.3(6) . . ?
C8 C7 C6 110.4(6) . . ?
C8 C7 C9 109.9(9) . . ?
C9 C7 C6 110.4(6) . . ?
C10 C7 C6 108.8(6) . . ?
C10 C7 C8 111.1(10) . . ?
C10 C7 C9 106.2(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10B C10 H10A 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C3 C11 C14 104.7(6) . . ?
C12 C11 C3 111.1(5) . . ?
C12 C11 C13 111.4(6) . . ?
C12 C11 C14 108.2(6) . . ?
C13 C11 C3 111.5(5) . . ?
C13 C11 C14 109.6(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 C16 108.9(6) . . ?
C17 C15 C5 106.1(6) . . ?
C17 C15 C16 108.7(8) . . ?
C18 C15 C5 113.7(6) . . ?
C18 C15 C16 108.5(7) . . ?
C18 C15 C17 110.9(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Rh1 Cl1' Rh1 87.1(3) . 2_666 ?
C6 O1 H1 105.8 . . ?
Rh1 Cl1 Rh1 99.8(3) 2_666 . ?
C6 O1' H1' 108.4 . . ?
Cl1S C1S Cl3S 111.2(4) . . ?
Cl1S C1S H1S 108.1 . . ?
Cl2S C1S Cl1S 110.9(5) . . ?
Cl2S C1S Cl3S 110.3(4) . . ?
Cl2S C1S H1S 108.1 . . ?
Cl3S C1S H1S 108.1 . . ?

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 -61.0(4) . . . . ?
Rh1 C1 C5 C4 61.3(4) . . . . ?
Rh1 C1 C5 C15 -124.4(7) . . . . ?
Rh1 C1 C6 C7 -167.0(4) . . . . ?
Rh1 C1 C6 O1 -47.0(8) . . . . ?
Rh1 C1 C6 O1' 57.7(8) . . . . ?
Rh1 C2 C3 C4 -61.0(4) . . . . ?
Rh1 C2 C3 C11 125.3(6) . . . . ?
Rh1 C3 C4 C5 -60.2(4) . . . . ?
Rh1 C3 C11 C12 54.2(8) . . . . ?
Rh1 C3 C11 C13 -70.7(7) . . . . ?
Rh1 C3 C11 C14 170.8(5) . . . . ?
Rh1 C4 C5 C1 -61.9(4) . . . . ?
Rh1 C4 C5 C15 122.8(6) . . . . ?
Rh1 C5 C15 C16 40.0(10) . . . . ?
Rh1 C5 C15 C17 156.8(6) . . . . ?
Rh1 C5 C15 C18 -81.1(8) . . . . ?
C1 C2 C3 Rh1 61.3(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C11 -173.4(6) . . . . ?
C1 C5 C15 C16 139.5(8) . . . . ?
C1 C5 C15 C17 -103.7(9) . . . . ?
C1 C5 C15 C18 18.4(11) . . . . ?
C1 C6 C7 C8 -62.2(10) . . . . ?
C1 C6 C7 C9 59.5(8) . . . . ?
C1 C6 C7 C10 175.7(7) . . . . ?
C2 C1 C5 Rh1 -59.6(4) . . . . ?
C2 C1 C5 C4 1.7(6) . . . . ?
C2 C1 C5 C15 176.1(7) . . . . ?
C2 C1 C6 C7 -81.5(7) . . . . ?
C2 C1 C6 O1 38.5(8) . . . . ?
C2 C1 C6 O1' 143.1(7) . . . . ?
C2 C3 C4 Rh1 61.1(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C2 C3 C11 C12 -39.4(9) . . . . ?
C2 C3 C11 C13 -164.4(6) . . . . ?
C2 C3 C11 C14 77.2(8) . . . . ?
C3 C4 C5 Rh1 60.3(4) . . . . ?
C3 C4 C5 C1 -1.6(7) . . . . ?
C3 C4 C5 C15 -176.9(6) . . . . ?
C4 C3 C11 C12 148.2(7) . . . . ?
C4 C3 C11 C13 23.3(9) . . . . ?
C4 C3 C11 C14 -95.2(7) . . . . ?
C4 C5 C15 C16 -46.9(10) . . . . ?
C4 C5 C15 C17 70.0(8) . . . . ?
C4 C5 C15 C18 -168.0(6) . . . . ?
C5 C1 C2 Rh1 59.7(4) . . . . ?
C5 C1 C2 C3 -1.3(6) . . . . ?
C5 C1 C6 C7 94.6(8) . . . . ?
C5 C1 C6 O1 -145.4(7) . . . . ?
C5 C1 C6 O1' -40.7(10) . . . . ?
C6 C1 C2 Rh1 -123.1(5) . . . . ?
C6 C1 C2 C3 175.9(5) . . . . ?
C6 C1 C5 Rh1 123.9(6) . . . . ?
C6 C1 C5 C4 -174.8(6) . . . . ?
C6 C1 C5 C15 -0.5(11) . . . . ?
C11 C3 C4 Rh1 -125.3(6) . . . . ?
C11 C3 C4 C5 174.5(6) . . . . ?
O1 C6 C7 C8 173.9(9) . . . . ?
O1 C6 C7 C9 -64.4(8) . . . . ?
O1 C6 C7 C10 51.8(9) . . . . ?
O1' C6 C7 C8 74.0(11) . . . . ?
O1' C6 C7 C9 -164.3(7) . . . . ?
O1' C6 C7 C10 -48.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-OH-RhBr2
_database_code_depnum_ccdc_archive 'CCDC 2288539'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H62 Br4 O2 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C38 H64 Br4 Cl6 O2 Rh2'
_chemical_formula_weight         1291.05
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2647(3)
_cell_length_b                   10.4313(3)
_cell_length_c                   12.9342(4)
_cell_angle_alpha                82.315(2)
_cell_angle_beta                 73.935(2)
_cell_angle_gamma                67.629(2)
_cell_volume                     1230.05(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.1103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1046 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.7066.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24487
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4276
_reflns_number_total             4814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_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     261
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.045
_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)+(0.0413P)²+5.5701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C7 \\sim C10'-C7
 with sigma of 0.02
 C9'-C7 \\sim C9-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) = Uanis(O1')
Uanis(C9') = Uanis(C9)
Uanis(C10') = Uanis(C10)
Uanis(Br2) = Uanis(Br2')
4. Others
 Sof(H6B)=Sof(O1)=Sof(H1)=1-FVAR(1)
 Sof(H6A)=Sof(O1')=Sof(H1')=FVAR(1)
 Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=Sof(C10')=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=1-FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 FVAR(2)
 Sof(Br2)=1-FVAR(3)
 Sof(Br2')=FVAR(3)
5.a Riding coordinates:
 O1'(H1'), O1(H1)
5.b Ternary CH refined with riding coordinates:
 C6(H6B), C6(H6A), C1S(H1S)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C9'(H9'A,H9'B,H9'C), C10'(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.35649(4) 0.62882(4) 0.42732(3) 0.02437(11) Uani 1 1 d . . . . .
Br1 Br 0.45976(6) 0.36260(5) 0.47121(4) 0.03489(14) Uani 1 1 d . . . . .
C1 C 0.4560(5) 0.6923(5) 0.2685(3) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.3896(5) 0.5985(5) 0.2616(3) 0.0242(9) Uani 1 1 d . . . . .
H2 H 0.4402 0.5104 0.2298 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2368(5) 0.6525(5) 0.3084(4) 0.0250(9) Uani 1 1 d . . . . .
C4 C 0.2101(5) 0.7844(5) 0.3469(4) 0.0298(10) Uani 1 1 d . . . . .
H4 H 0.1169 0.8455 0.3822 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3402(5) 0.8137(5) 0.3260(4) 0.0278(10) Uani 1 1 d . . . . .
C6 C 0.6170(5) 0.6558(5) 0.2154(4) 0.0271(9) Uani 1 1 d . . . . .
H6B H 0.6555 0.7092 0.2501 0.033 Uiso 0.539(6) 1 calc R U P A 2
H6A H 0.6589 0.5523 0.2208 0.033 Uiso 0.461(6) 1 calc R U P A 1
C7 C 0.6486(5) 0.6905(5) 0.0922(4) 0.0324(11) Uani 1 1 d D . . . .
C8 C 0.5913(6) 0.6118(7) 0.0352(4) 0.0479(15) Uani 1 1 d . . . . .
H8A H 0.6344 0.5121 0.0506 0.072 Uiso 1 1 calc R U . . .
H8B H 0.6174 0.6303 -0.0427 0.072 Uiso 1 1 calc R U . . .
H8C H 0.4853 0.6424 0.0610 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1269(5) 0.5920(5) 0.3026(4) 0.0323(11) Uani 1 1 d . . . . .
C12 C -0.0164(5) 0.6536(6) 0.3871(4) 0.0369(11) Uani 1 1 d . . . . .
H12A H 0.0025 0.6381 0.4588 0.055 Uiso 1 1 calc R U . . .
H12B H -0.0835 0.6087 0.3842 0.055 Uiso 1 1 calc R U . . .
H12C H -0.0597 0.7534 0.3722 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1856(6) 0.4355(5) 0.3159(5) 0.0426(13) Uani 1 1 d . . . . .
H13A H 0.2775 0.3972 0.2619 0.064 Uiso 1 1 calc R U . . .
H13B H 0.1151 0.3987 0.3064 0.064 Uiso 1 1 calc R U . . .
H13C H 0.2022 0.4094 0.3881 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1016(6) 0.6321(7) 0.1883(5) 0.0482(14) Uani 1 1 d . . . . .
H14A H 0.0628 0.7334 0.1793 0.072 Uiso 1 1 calc R U . . .
H14B H 0.0320 0.5943 0.1785 0.072 Uiso 1 1 calc R U . . .
H14C H 0.1939 0.5941 0.1347 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3347(6) 0.9539(5) 0.3535(5) 0.0416(13) Uani 1 1 d . . . . .
C16 C 0.2427(8) 0.9893(7) 0.4688(6) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.1430 0.9968 0.4739 0.106 Uiso 1 1 calc R U . . .
H16B H 0.2419 1.0777 0.4873 0.106 Uiso 1 1 calc R U . . .
H16C H 0.2843 0.9159 0.5189 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2616(8) 1.0606(6) 0.2746(7) 0.067(2) Uani 1 1 d . . . . .
H17A H 0.3234 1.0416 0.2014 0.101 Uiso 1 1 calc R U . . .
H17B H 0.2472 1.1538 0.2935 0.101 Uiso 1 1 calc R U . . .
H17C H 0.1673 1.0550 0.2783 0.101 Uiso 1 1 calc R U . . .
C18 C 0.4826(7) 0.9611(6) 0.3461(5) 0.0502(15) Uani 1 1 d . . . . .
H18A H 0.5292 0.8935 0.3973 0.075 Uiso 1 1 calc R U . . .
H18B H 0.4697 1.0546 0.3632 0.075 Uiso 1 1 calc R U . . .
H18C H 0.5438 0.9400 0.2729 0.075 Uiso 1 1 calc R U . . .
Br2' Br 0.1864(3) 0.6393(3) 0.6106(2) 0.0324(3) Uani 0.467(3) 1 d . . P B 1
O1' O 0.6942(8) 0.6989(8) 0.2681(6) 0.0331(11) Uani 0.461(6) 1 d . . P A 1
H1' H 0.7502 0.6068 0.2932 0.040 Uiso 0.461(6) 1 d R U P A 1
C9 C 0.8104(9) 0.6530(14) 0.0459(9) 0.055(3) Uani 0.732(14) 1 d D U P C 1
H9A H 0.8449 0.7103 0.0777 0.083 Uiso 0.732(14) 1 calc R U P C 1
H9B H 0.8302 0.6695 -0.0323 0.083 Uiso 0.732(14) 1 calc R U P C 1
H9C H 0.8610 0.5549 0.0622 0.083 Uiso 0.732(14) 1 calc R U P C 1
C10 C 0.5638(12) 0.8431(8) 0.0671(6) 0.051(2) Uani 0.732(14) 1 d D . P C 1
H10A H 0.5882 0.8617 -0.0108 0.076 Uiso 0.732(14) 1 calc R U P C 1
H10B H 0.5898 0.9032 0.1034 0.076 Uiso 0.732(14) 1 calc R U P C 1
H10C H 0.4592 0.8619 0.0926 0.076 Uiso 0.732(14) 1 calc R U P C 1
Br2 Br 0.1501(2) 0.6846(2) 0.59557(17) 0.0324(3) Uani 0.533(3) 1 d . . P B 2
O1 O 0.6947(7) 0.5180(7) 0.2261(5) 0.0331(11) Uani 0.539(6) 1 d . . P A 2
H1 H 0.6895 0.5176 0.3018 0.040 Uiso 0.539(6) 1 d R U P A 2
C9' C 0.8112(19) 0.596(3) 0.054(3) 0.055(3) Uani 0.268(14) 1 d D . P C 2
H9'A H 0.8686 0.6182 0.0939 0.083 Uiso 0.268(14) 1 calc R U P C 2
H9'B H 0.8465 0.6126 -0.0229 0.083 Uiso 0.268(14) 1 calc R U P C 2
H9'C H 0.8210 0.4988 0.0683 0.083 Uiso 0.268(14) 1 calc R U P C 2
C10' C 0.655(4) 0.836(2) 0.0751(18) 0.051(2) Uani 0.268(14) 1 d D . P C 2
H10D H 0.5589 0.9039 0.1071 0.076 Uiso 0.268(14) 1 calc R U P C 2
H10E H 0.6822 0.8575 -0.0021 0.076 Uiso 0.268(14) 1 calc R U P C 2
H10F H 0.7267 0.8408 0.1095 0.076 Uiso 0.268(14) 1 calc R U P C 2
Cl1 Cl 0.8421(2) 0.00038(18) 0.23529(15) 0.0665(5) Uani 1 1 d . . . . .
Cl1S Cl 0.6386(2) 0.21868(18) 0.13807(17) 0.0659(5) Uani 1 1 d . . . . .
Cl2S Cl 0.9354(2) 0.2015(2) 0.09379(17) 0.0817(6) Uani 1 1 d . . . . .
C1S C 0.7926(6) 0.1721(6) 0.1896(5) 0.0421(13) Uani 1 1 d . . . . .
H1S H 0.7666 0.2315 0.2523 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 Br1 2.6111(6) 2_666 ?
Rh1 Br1 2.6131(6) . ?
Rh1 C1 2.166(4) . ?
Rh1 C2 2.123(4) . ?
Rh1 C3 2.156(4) . ?
Rh1 C4 2.129(5) . ?
Rh1 C5 2.160(5) . ?
Rh1 Br2' 2.513(2) . ?
Rh1 Br2 2.532(2) . ?
Br1 Rh1 2.6111(6) 2_666 ?
C1 C2 1.413(6) . ?
C1 C5 1.479(6) . ?
C1 C6 1.520(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(6) . ?
C3 C4 1.427(6) . ?
C3 C11 1.509(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(7) . ?
C5 C15 1.527(7) . ?
C6 H6B 1.0000 . ?
C6 H6A 1.0000 . ?
C6 C7 1.557(6) . ?
C6 O1' 1.395(9) . ?
C6 O1 1.363(8) . ?
C7 C8 1.528(8) . ?
C7 C9 1.512(9) . ?
C7 C10 1.537(9) . ?
C7 C9' 1.555(17) . ?
C7 C10' 1.529(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.533(7) . ?
C11 C13 1.514(7) . ?
C11 C14 1.547(8) . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.535(8) . ?
C15 C17 1.526(9) . ?
C15 C18 1.524(8) . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1' H1' 0.9790 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O1 H1 0.9664 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
Cl1 C1S 1.734(6) . ?
Cl1S C1S 1.758(6) . ?
Cl2S C1S 1.736(6) . ?
C1S H1S 1.0000 . ?

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
Br1 Rh1 Br1 83.781(19) 2_666 . ?
C1 Rh1 Br1 98.23(12) . 2_666 ?
C1 Rh1 Br1 114.68(12) . . ?
C1 Rh1 Br2' 160.68(13) . . ?
C1 Rh1 Br2 149.08(13) . . ?
C2 Rh1 Br1 92.77(12) . . ?
C2 Rh1 Br1 129.07(12) . 2_666 ?
C2 Rh1 C1 38.45(17) . . ?
C2 Rh1 C3 38.95(16) . . ?
C2 Rh1 C4 64.16(17) . . ?
C2 Rh1 C5 65.66(17) . . ?
C2 Rh1 Br2' 144.78(13) . . ?
C2 Rh1 Br2 138.65(13) . . ?
C3 Rh1 Br1 105.61(12) . . ?
C3 Rh1 Br1 163.65(12) . 2_666 ?
C3 Rh1 C1 65.81(17) . . ?
C3 Rh1 C5 66.52(17) . . ?
C3 Rh1 Br2' 108.25(13) . . ?
C3 Rh1 Br2 100.10(13) . . ?
C4 Rh1 Br1 143.64(13) . . ?
C4 Rh1 Br1 132.52(13) . 2_666 ?
C4 Rh1 C1 64.96(17) . . ?
C4 Rh1 C3 38.91(17) . . ?
C4 Rh1 C5 38.89(18) . . ?
C4 Rh1 Br2' 98.50(14) . . ?
C4 Rh1 Br2 86.62(14) . . ?
C5 Rh1 Br1 154.63(13) . . ?
C5 Rh1 Br1 99.24(13) . 2_666 ?
C5 Rh1 C1 39.98(17) . . ?
C5 Rh1 Br2' 120.78(14) . . ?
C5 Rh1 Br2 109.68(14) . . ?
Br2' Rh1 Br1 84.50(6) . . ?
Br2' Rh1 Br1 85.64(6) . 2_666 ?
Br2 Rh1 Br1 95.29(5) . . ?
Br2 Rh1 Br1 92.15(5) . 2_666 ?
Rh1 Br1 Rh1 96.219(19) 2_666 . ?
C2 C1 Rh1 69.1(2) . . ?
C2 C1 C5 106.8(4) . . ?
C2 C1 C6 118.6(4) . . ?
C5 C1 Rh1 69.8(2) . . ?
C5 C1 C6 134.5(4) . . ?
C6 C1 Rh1 128.0(3) . . ?
Rh1 C2 H2 123.1 . . ?
C1 C2 Rh1 72.4(2) . . ?
C1 C2 H2 124.2 . . ?
C1 C2 C3 111.6(4) . . ?
C3 C2 Rh1 71.8(3) . . ?
C3 C2 H2 124.2 . . ?
C2 C3 Rh1 69.3(2) . . ?
C2 C3 C4 104.6(4) . . ?
C2 C3 C11 126.8(4) . . ?
C4 C3 Rh1 69.5(3) . . ?
C4 C3 C11 128.0(4) . . ?
C11 C3 Rh1 131.8(3) . . ?
Rh1 C4 H4 124.2 . . ?
C3 C4 Rh1 71.6(3) . . ?
C3 C4 H4 124.0 . . ?
C3 C4 C5 112.0(4) . . ?
C5 C4 Rh1 71.7(3) . . ?
C5 C4 H4 124.0 . . ?
C1 C5 Rh1 70.2(2) . . ?
C1 C5 C15 134.1(4) . . ?
C4 C5 Rh1 69.4(3) . . ?
C4 C5 C1 105.0(4) . . ?
C4 C5 C15 120.6(4) . . ?
C15 C5 Rh1 128.8(4) . . ?
C1 C6 H6B 108.5 . . ?
C1 C6 H6A 104.4 . . ?
C1 C6 C7 113.2(4) . . ?
C7 C6 H6B 108.5 . . ?
C7 C6 H6A 104.4 . . ?
O1' C6 C1 115.8(5) . . ?
O1' C6 H6A 104.4 . . ?
O1' C6 C7 113.1(5) . . ?
O1 C6 C1 112.3(4) . . ?
O1 C6 H6B 108.5 . . ?
O1 C6 C7 105.7(4) . . ?
C8 C7 C6 110.6(4) . . ?
C8 C7 C10 103.1(6) . . ?
C8 C7 C9' 95.5(16) . . ?
C8 C7 C10' 132.7(12) . . ?
C9 C7 C6 109.9(6) . . ?
C9 C7 C8 109.8(6) . . ?
C9 C7 C10 111.6(6) . . ?
C10 C7 C6 111.8(5) . . ?
C9' C7 C6 101.4(14) . . ?
C10' C7 C6 108.0(9) . . ?
C10' C7 C9' 102.7(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C11 C12 111.3(4) . . ?
C3 C11 C13 111.3(4) . . ?
C3 C11 C14 105.2(4) . . ?
C12 C11 C14 109.8(4) . . ?
C13 C11 C12 110.1(5) . . ?
C13 C11 C14 109.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 C16 109.5(4) . . ?
C17 C15 C5 106.5(5) . . ?
C17 C15 C16 109.4(6) . . ?
C18 C15 C5 114.6(5) . . ?
C18 C15 C16 107.5(5) . . ?
C18 C15 C17 109.3(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 O1' H1' 96.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 O1 H1 96.7 . . ?
C7 C9' H9'A 109.5 . . ?
C7 C9' H9'B 109.5 . . ?
C7 C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
Cl1 C1S Cl1S 110.1(3) . . ?
Cl1 C1S Cl2S 111.2(3) . . ?
Cl1 C1S H1S 108.1 . . ?
Cl1S C1S H1S 108.1 . . ?
Cl2S C1S Cl1S 110.9(3) . . ?
Cl2S C1S H1S 108.1 . . ?

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 61.5(3) . . . . ?
Rh1 C1 C5 C4 -61.1(3) . . . . ?
Rh1 C1 C5 C15 125.4(6) . . . . ?
Rh1 C1 C6 C7 166.3(3) . . . . ?
Rh1 C1 C6 O1' -60.7(6) . . . . ?
Rh1 C1 C6 O1 46.7(6) . . . . ?
Rh1 C2 C3 C4 61.0(3) . . . . ?
Rh1 C2 C3 C11 -127.4(5) . . . . ?
Rh1 C3 C4 C5 60.6(4) . . . . ?
Rh1 C3 C11 C12 69.7(5) . . . . ?
Rh1 C3 C11 C13 -53.4(6) . . . . ?
Rh1 C3 C11 C14 -171.4(3) . . . . ?
Rh1 C4 C5 C1 61.6(3) . . . . ?
Rh1 C4 C5 C15 -123.8(4) . . . . ?
Rh1 C5 C15 C16 -38.6(7) . . . . ?
Rh1 C5 C15 C17 -156.8(4) . . . . ?
Rh1 C5 C15 C18 82.2(6) . . . . ?
C1 C2 C3 Rh1 -61.9(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C11 170.8(4) . . . . ?
C1 C5 C15 C16 -138.7(6) . . . . ?
C1 C5 C15 C17 103.1(7) . . . . ?
C1 C5 C15 C18 -17.9(8) . . . . ?
C1 C6 C7 C8 -59.4(6) . . . . ?
C1 C6 C7 C9 179.3(6) . . . . ?
C1 C6 C7 C10 54.9(7) . . . . ?
C1 C6 C7 C9' -159.7(15) . . . . ?
C1 C6 C7 C10' 92.8(14) . . . . ?
C2 C1 C5 Rh1 59.5(3) . . . . ?
C2 C1 C5 C4 -1.6(5) . . . . ?
C2 C1 C5 C15 -175.1(5) . . . . ?
C2 C1 C6 C7 81.5(5) . . . . ?
C2 C1 C6 O1' -145.6(5) . . . . ?
C2 C1 C6 O1 -38.2(6) . . . . ?
C2 C3 C4 Rh1 -60.8(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C2 C3 C11 C12 164.1(4) . . . . ?
C2 C3 C11 C13 40.9(7) . . . . ?
C2 C3 C11 C14 -77.0(6) . . . . ?
C3 C4 C5 Rh1 -60.5(3) . . . . ?
C3 C4 C5 C1 1.1(5) . . . . ?
C3 C4 C5 C15 175.7(4) . . . . ?
C4 C3 C11 C12 -26.2(7) . . . . ?
C4 C3 C11 C13 -149.4(5) . . . . ?
C4 C3 C11 C14 92.7(6) . . . . ?
C4 C5 C15 C16 48.5(7) . . . . ?
C4 C5 C15 C17 -69.7(6) . . . . ?
C4 C5 C15 C18 169.4(5) . . . . ?
C5 C1 C2 Rh1 -59.9(3) . . . . ?
C5 C1 C2 C3 1.6(5) . . . . ?
C5 C1 C6 C7 -94.9(6) . . . . ?
C5 C1 C6 O1' 38.1(8) . . . . ?
C5 C1 C6 O1 145.5(5) . . . . ?
C6 C1 C2 Rh1 122.8(4) . . . . ?
C6 C1 C2 C3 -175.7(4) . . . . ?
C6 C1 C5 Rh1 -123.9(5) . . . . ?
C6 C1 C5 C4 175.1(5) . . . . ?
C6 C1 C5 C15 1.5(9) . . . . ?
C11 C3 C4 Rh1 127.7(5) . . . . ?
C11 C3 C4 C5 -171.7(5) . . . . ?
O1' C6 C7 C8 166.4(5) . . . . ?
O1' C6 C7 C9 45.0(8) . . . . ?
O1' C6 C7 C10 -79.4(7) . . . . ?
O1 C6 C7 C8 64.0(6) . . . . ?
O1 C6 C7 C9' -36.4(15) . . . . ?
O1 C6 C7 C10' -143.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-HFIP-Rhcod
_database_code_depnum_ccdc_archive 'CCDC 2288540'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H43 F6 O Rh'
_chemical_formula_sum            'C29 H43 F6 O Rh'
_chemical_formula_weight         624.54
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   14.6789(6)
_cell_length_b                   13.2778(6)
_cell_length_c                   14.8188(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.6160(10)
_cell_angle_gamma                90
_cell_volume                     2807.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9301
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.7830.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24206
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9962
_reflns_number_total             10650
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.345
_refine_diff_density_min         -2.122
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       0.0079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+13.7904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96(5)
 0.04(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C5A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C22(H22), C23(H23), C26(H26), C27(H27), C22A(H22A),
 C26A(H26A), C23A(H23A), C7A(H7A), C6A(H6A), C27A(H27A)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24C,H24D), C25(H25C,H25D), C28(H28C,H28D), C29(H29C,H29D), C25A(H25A,
 H25B), C28A(H28A,H28B), C29A(H29A,H29B), C24A(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C2A(H2A), C4A(H4A)
4.d Idealised Me refined as rotating group:
 C11(H11D,H11E,H11F), C12(H12D,H12E,H12F), C13(H13D,H13E,H13F), C15(H15D,H15E,
 H15F), C16(H16D,H16E,H16F), C17(H17D,H17E,H17F), C19(H19D,H19E,H19F), C20(H20D,
 H20E,H20F), C21(H21D,H21E,H21F), C20A(H20A,H20B,H20C), C19A(H19A,H19B,H19C),
 C16A(H16A,H16B,H16C), C12A(H12A,H12B,H12C), C21A(H21A,H21B,H21C), C13A(H13A,
 H13B,H13C), C15A(H15A,H15B,H15C), C11A(H11A,H11B,H11C), C17A(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh2 Rh 1.21531(4) 0.85589(5) 0.49154(4) 0.0152(2) Uani 1 1 d . . . . .
Rh1 Rh 0.77526(4) 0.35549(5) 0.52455(4) 0.0152(2) Uani 1 1 d . . . . .
F1 F 0.6943(5) 0.8442(5) 0.4465(5) 0.0313(14) Uani 1 1 d . . . . .
F2 F 0.7819(6) 0.7283(5) 0.4110(4) 0.0371(16) Uani 1 1 d . . . . .
F3 F 0.8444(5) 0.8639(5) 0.4784(5) 0.0366(16) Uani 1 1 d . . . . .
F4 F 0.8887(5) 0.8612(5) 0.6660(5) 0.0437(18) Uani 1 1 d . . . . .
F5 F 0.7415(6) 0.9013(5) 0.6287(5) 0.0427(17) Uani 1 1 d . . . . .
F6 F 0.7909(5) 0.7829(5) 0.7272(4) 0.0320(14) Uani 1 1 d . . . . .
O2 O 0.7055(5) 0.6905(5) 0.5662(4) 0.0206(14) Uani 1 1 d . . . . .
C1 C 0.7768(7) 0.5248(7) 0.5721(6) 0.0144(17) Uani 1 1 d . . . . .
C2 C 0.7603(7) 0.5143(7) 0.4718(6) 0.0137(18) Uani 1 1 d . . . . .
H2 H 0.7041 0.5327 0.4285 0.016 Uiso 1 1 calc R U . . .
C3 C 0.8410(6) 0.4725(7) 0.4483(6) 0.0181(18) Uani 1 1 d . . . . .
C4 C 0.9030(7) 0.4492(7) 0.5352(6) 0.0183(18) Uani 1 1 d . . . . .
H4 H 0.9611 0.4152 0.5421 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8656(7) 0.4842(7) 0.6114(6) 0.0149(18) Uani 1 1 d . . . . .
C6 C 0.7145(7) 0.5938(7) 0.6147(6) 0.0179(18) Uani 1 1 d . . . . .
H6 H 0.7485 0.6067 0.6805 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7868(7) 0.7458(7) 0.5702(7) 0.0199(19) Uani 1 1 d . . . . .
H7 H 0.8416 0.6990 0.5813 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7755(7) 0.7955(8) 0.4753(8) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.8018(8) 0.8232(8) 0.6485(7) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.6145(6) 0.5633(7) 0.6159(6) 0.0182(18) Uani 1 1 d . . . . .
C11 C 0.5685(7) 0.6481(7) 0.6607(7) 0.023(2) Uani 1 1 d . . . . .
H11D H 0.5659 0.7098 0.6238 0.035 Uiso 1 1 calc R U . . .
H11E H 0.6056 0.6605 0.7239 0.035 Uiso 1 1 calc R U . . .
H11F H 0.5048 0.6280 0.6629 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6151(7) 0.4690(7) 0.6748(6) 0.0208(19) Uani 1 1 d . . . . .
H12D H 0.6371 0.4863 0.7406 0.031 Uiso 1 1 calc R U . . .
H12E H 0.6571 0.4187 0.6580 0.031 Uiso 1 1 calc R U . . .
H12F H 0.5515 0.4414 0.6636 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5525(7) 0.5463(7) 0.5167(6) 0.0213(19) Uani 1 1 d . . . . .
H13D H 0.4893 0.5265 0.5208 0.032 Uiso 1 1 calc R U . . .
H13E H 0.5800 0.4929 0.4859 0.032 Uiso 1 1 calc R U . . .
H13F H 0.5492 0.6088 0.4808 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8599(8) 0.4643(8) 0.3525(7) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.7712(8) 0.4898(10) 0.2788(7) 0.033(2) Uani 1 1 d . . . . .
H15D H 0.7201 0.4454 0.2861 0.050 Uiso 1 1 calc R U . . .
H15E H 0.7828 0.4803 0.2169 0.050 Uiso 1 1 calc R U . . .
H15F H 0.7538 0.5601 0.2860 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8926(8) 0.3573(8) 0.3354(7) 0.030(2) Uani 1 1 d . . . . .
H16D H 0.8413 0.3096 0.3338 0.045 Uiso 1 1 calc R U . . .
H16E H 0.9464 0.3388 0.3856 0.045 Uiso 1 1 calc R U . . .
H16F H 0.9109 0.3554 0.2760 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9371(9) 0.5406(10) 0.3467(8) 0.037(3) Uani 1 1 d . . . . .
H17D H 0.9473 0.5406 0.2837 0.055 Uiso 1 1 calc R U . . .
H17E H 0.9953 0.5218 0.3910 0.055 Uiso 1 1 calc R U . . .
H17F H 0.9178 0.6079 0.3618 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9196(6) 0.4818(7) 0.7121(7) 0.0178(19) Uani 1 1 d . . . . .
C19 C 1.0072(7) 0.4179(8) 0.7233(7) 0.026(2) Uani 1 1 d . . . . .
H19D H 1.0467 0.4450 0.6841 0.039 Uiso 1 1 calc R U . . .
H19E H 0.9895 0.3484 0.7045 0.039 Uiso 1 1 calc R U . . .
H19F H 1.0421 0.4188 0.7884 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9526(7) 0.5908(8) 0.7419(7) 0.024(2) Uani 1 1 d . . . . .
H20D H 0.9838 0.6198 0.6963 0.036 Uiso 1 1 calc R U . . .
H20E H 0.9966 0.5890 0.8030 0.036 Uiso 1 1 calc R U . . .
H20F H 0.8982 0.6321 0.7454 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8607(7) 0.4427(8) 0.7778(6) 0.024(2) Uani 1 1 d . . . . .
H21D H 0.8994 0.4407 0.8414 0.036 Uiso 1 1 calc R U . . .
H21E H 0.8379 0.3748 0.7588 0.036 Uiso 1 1 calc R U . . .
H21F H 0.8072 0.4877 0.7751 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6416(6) 0.2862(7) 0.5138(6) 0.0188(18) Uani 1 1 d . . . . .
H22 H 0.5905 0.3352 0.5164 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6646(7) 0.2825(8) 0.4264(6) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.6265 0.3288 0.3790 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6967(7) 0.1882(8) 0.3865(7) 0.027(2) Uani 1 1 d . . . . .
H24C H 0.7183 0.2059 0.3301 0.033 Uiso 1 1 calc R U . . .
H24D H 0.6430 0.1415 0.3679 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7751(8) 0.1352(8) 0.4543(8) 0.028(2) Uani 1 1 d . . . . .
H25C H 0.8164 0.1015 0.4196 0.033 Uiso 1 1 calc R U . . .
H25D H 0.7482 0.0828 0.4878 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8341(7) 0.2094(7) 0.5257(7) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.9024 0.2095 0.5263 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8157(8) 0.2281(8) 0.6113(8) 0.024(2) Uani 1 1 d . . . . .
H27 H 0.8735 0.2396 0.6616 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7372(7) 0.1830(7) 0.6456(7) 0.024(2) Uani 1 1 d . . . . .
H28C H 0.7333 0.2165 0.7043 0.029 Uiso 1 1 calc R U . . .
H28D H 0.7503 0.1107 0.6591 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6416(6) 0.1939(7) 0.5740(7) 0.0215(19) Uani 1 1 d . . . . .
H29C H 0.6298 0.1331 0.5343 0.026 Uiso 1 1 calc R U . . .
H29D H 0.5906 0.1996 0.6071 0.026 Uiso 1 1 calc R U . . .
F4A F 1.4111(5) 1.1863(6) 0.5277(7) 0.057(2) Uani 1 1 d . . . . .
F1A F 1.1069(5) 1.3128(5) 0.4937(6) 0.0438(17) Uani 1 1 d . . . . .
F5A F 1.3774(7) 1.3331(7) 0.4659(7) 0.070(3) Uani 1 1 d . . . . .
F6A F 1.3908(6) 1.3109(6) 0.6111(6) 0.059(2) Uani 1 1 d . . . . .
F2A F 1.1958(7) 1.3816(6) 0.4131(6) 0.056(2) Uani 1 1 d . . . . .
F3A F 1.2224(7) 1.4054(5) 0.5599(5) 0.051(2) Uani 1 1 d . . . . .
O3 O 1.2407(5) 1.1883(5) 0.5834(5) 0.0255(15) Uani 1 1 d . . . . .
C25A C 1.2054(10) 0.6267(8) 0.4565(9) 0.038(3) Uani 1 1 d . . . . .
H25A H 1.2178 0.5857 0.4049 0.046 Uiso 1 1 calc R U . . .
H25B H 1.1628 0.5878 0.4862 0.046 Uiso 1 1 calc R U . . .
C22A C 1.2261(7) 0.7780(7) 0.6195(6) 0.0196(19) Uani 1 1 d . . . . .
H22A H 1.2494 0.8204 0.6760 0.023 Uiso 1 1 calc R U . . .
C20A C 1.0494(7) 0.9505(7) 0.2631(7) 0.022(2) Uani 1 1 d . . . . .
H20A H 1.0523 0.8814 0.2869 0.034 Uiso 1 1 calc R U . . .
H20B H 1.0949 0.9585 0.2246 0.034 Uiso 1 1 calc R U . . .
H20C H 0.9862 0.9641 0.2255 0.034 Uiso 1 1 calc R U . . .
C19A C 0.9910(7) 1.0218(8) 0.3942(7) 0.023(2) Uani 1 1 d . . . . .
H19A H 0.9314 1.0257 0.3475 0.035 Uiso 1 1 calc R U . . .
H19B H 0.9957 1.0787 0.4371 0.035 Uiso 1 1 calc R U . . .
H19C H 0.9936 0.9585 0.4288 0.035 Uiso 1 1 calc R U . . .
C14A C 1.4221(7) 0.9226(7) 0.4324(6) 0.0205(19) Uani 1 1 d . . . . .
C18A C 1.0728(6) 1.0256(7) 0.3457(7) 0.0196(19) Uani 1 1 d . . . . .
C16A C 1.4519(8) 1.0013(9) 0.3691(8) 0.034(3) Uani 1 1 d . . . . .
H16A H 1.4100 0.9975 0.3070 0.051 Uiso 1 1 calc R U . . .
H16B H 1.5164 0.9878 0.3649 0.051 Uiso 1 1 calc R U . . .
H16C H 1.4483 1.0687 0.3949 0.051 Uiso 1 1 calc R U . . .
C26A C 1.1575(9) 0.7246(9) 0.4176(8) 0.025(3) Uani 1 1 d . . . . .
H26A H 1.1461 0.7308 0.3486 0.030 Uiso 1 1 calc R U . . .
C5A C 1.1679(7) 1.0001(7) 0.4093(6) 0.0125(17) Uani 1 1 d . U . . .
C12A C 1.2452(8) 1.0451(7) 0.7277(7) 0.026(2) Uani 1 1 d . . . . .
H12A H 1.2697 0.9846 0.7038 0.040 Uiso 1 1 calc R U . . .
H12B H 1.2326 1.0304 0.7885 0.040 Uiso 1 1 calc R U . . .
H12C H 1.2914 1.0994 0.7341 0.040 Uiso 1 1 calc R U . . .
C28A C 1.0570(8) 0.7302(8) 0.5387(7) 0.029(2) Uani 1 1 d . . . . .
H28A H 1.0230 0.6657 0.5229 0.034 Uiso 1 1 calc R U . . .
H28B H 1.0130 0.7794 0.5554 0.034 Uiso 1 1 calc R U . . .
C8A C 1.3615(9) 1.2695(9) 0.5300(10) 0.043(3) Uani 1 1 d . . . . .
C23A C 1.2959(7) 0.7460(8) 0.5764(7) 0.022(2) Uani 1 1 d . . . . .
H23A H 1.3596 0.7708 0.6084 0.027 Uiso 1 1 calc R U . . .
C21A C 1.0760(8) 1.1314(8) 0.3055(7) 0.026(2) Uani 1 1 d . . . . .
H21A H 1.0175 1.1445 0.2593 0.039 Uiso 1 1 calc R U . . .
H21B H 1.1290 1.1361 0.2760 0.039 Uiso 1 1 calc R U . . .
H21C H 1.0836 1.1812 0.3555 0.039 Uiso 1 1 calc R U . . .
C13A C 1.0804(8) 0.9972(9) 0.6447(7) 0.027(2) Uani 1 1 d . . . . .
H13A H 1.0190 1.0258 0.6155 0.040 Uiso 1 1 calc R U . . .
H13B H 1.0783 0.9677 0.7047 0.040 Uiso 1 1 calc R U . . .
H13C H 1.0965 0.9450 0.6044 0.040 Uiso 1 1 calc R U . . .
C15A C 1.4219(8) 0.8195(9) 0.3886(8) 0.030(2) Uani 1 1 d . . . . .
H15A H 1.4033 0.7687 0.4288 0.045 Uiso 1 1 calc R U . . .
H15B H 1.4849 0.8040 0.3808 0.045 Uiso 1 1 calc R U . . .
H15C H 1.3775 0.8190 0.3278 0.045 Uiso 1 1 calc R U . . .
C7A C 1.2559(8) 1.2430(8) 0.5084(8) 0.028(2) Uani 1 1 d . . . . .
H7A H 1.2395 1.2005 0.4511 0.034 Uiso 1 1 calc R U . . .
C11A C 1.1143(8) 1.1705(9) 0.6971(8) 0.032(2) Uani 1 1 d . . . . .
H11A H 1.1605 1.2250 0.7048 0.048 Uiso 1 1 calc R U . . .
H11B H 1.1013 1.1544 0.7574 0.048 Uiso 1 1 calc R U . . .
H11C H 1.0562 1.1919 0.6539 0.048 Uiso 1 1 calc R U . . .
C9A C 1.1939(9) 1.3372(8) 0.4950(9) 0.033(3) Uani 1 1 d . . . . .
C10A C 1.1526(7) 1.0782(8) 0.6590(6) 0.023(2) Uani 1 1 d . . . . .
C1A C 1.2071(7) 1.0302(7) 0.5019(7) 0.018(2) Uani 1 1 d . . . . .
C17A C 1.4942(7) 0.9239(8) 0.5253(7) 0.027(2) Uani 1 1 d . . . . .
H17A H 1.4976 0.9918 0.5520 0.040 Uiso 1 1 calc R U . . .
H17B H 1.5557 0.9050 0.5157 0.040 Uiso 1 1 calc R U . . .
H17C H 1.4755 0.8759 0.5679 0.040 Uiso 1 1 calc R U . . .
C6A C 1.1720(7) 1.1063(7) 0.5625(6) 0.0186(18) Uani 1 1 d . . . . .
H6A H 1.1128 1.1357 0.5240 0.022 Uiso 1 1 calc R U . . .
C29A C 1.1404(7) 0.7141(8) 0.6225(7) 0.027(2) Uani 1 1 d . . . . .
H29A H 1.1202 0.7300 0.6801 0.032 Uiso 1 1 calc R U . . .
H29B H 1.1586 0.6421 0.6252 0.032 Uiso 1 1 calc R U . . .
C3A C 1.3262(7) 0.9521(7) 0.4461(6) 0.0176(18) Uani 1 1 d . . . . .
C24A C 1.2988(9) 0.6460(7) 0.5286(9) 0.033(3) Uani 1 1 d . . . . .
H24A H 1.3099 0.5913 0.5753 0.039 Uiso 1 1 calc R U . . .
H24B H 1.3512 0.6458 0.4970 0.039 Uiso 1 1 calc R U . . .
C2A C 1.3012(6) 0.9918(6) 0.5254(6) 0.0165(18) Uani 1 1 d . . . . .
H2A H 1.3411 0.9929 0.5859 0.020 Uiso 1 1 calc R U . . .
C27A C 1.0898(8) 0.7686(7) 0.4544(7) 0.027(2) Uani 1 1 d . . . . .
H27A H 1.0390 0.8019 0.4068 0.032 Uiso 1 1 calc R U . . .
C4A C 1.2414(7) 0.9535(6) 0.3762(6) 0.0179(18) Uani 1 1 d . . . . .
H4A H 1.2346 0.9270 0.3155 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh2 C22A 2.133(8) . ?
Rh2 C26A 2.127(12) . ?
Rh2 C5A 2.289(9) . ?
Rh2 C23A 2.100(9) . ?
Rh2 C1A 2.325(9) . ?
Rh2 C3A 2.292(9) . ?
Rh2 C2A 2.191(9) . ?
Rh2 C27A 2.135(11) . ?
Rh2 C4A 2.248(9) . ?
Rh1 C1 2.354(9) . ?
Rh1 C2 2.242(9) . ?
Rh1 C3 2.266(9) . ?
Rh1 C4 2.225(9) . ?
Rh1 C5 2.352(9) . ?
Rh1 C22 2.138(9) . ?
Rh1 C23 2.140(9) . ?
Rh1 C26 2.122(10) . ?
Rh1 C27 2.123(11) . ?
F1 C8 1.334(12) . ?
F2 C8 1.325(13) . ?
F3 C8 1.352(13) . ?
F4 C9 1.339(13) . ?
F5 C9 1.350(14) . ?
F6 C9 1.327(12) . ?
O2 C6 1.463(11) . ?
O2 C7 1.391(11) . ?
C1 C2 1.454(11) . ?
C1 C5 1.404(13) . ?
C1 C6 1.532(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(13) . ?
C3 C4 1.426(13) . ?
C3 C14 1.514(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.443(13) . ?
C5 C18 1.515(13) . ?
C6 H6 1.0000 . ?
C6 C10 1.526(12) . ?
C7 H7 1.0000 . ?
C7 C8 1.526(14) . ?
C7 C9 1.525(14) . ?
C10 C11 1.541(12) . ?
C10 C12 1.525(12) . ?
C10 C13 1.552(13) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 C15 1.528(15) . ?
C14 C16 1.539(15) . ?
C14 C17 1.536(15) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.517(13) . ?
C18 C20 1.556(13) . ?
C18 C21 1.537(13) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.414(14) . ?
C22 C29 1.515(14) . ?
C23 H23 1.0000 . ?
C23 C24 1.507(15) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.511(14) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.551(14) . ?
C26 H26 1.0000 . ?
C26 C27 1.382(16) . ?
C27 H27 1.0000 . ?
C27 C28 1.489(16) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29 1.554(13) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
F4A C8A 1.328(15) . ?
F1A C9A 1.313(15) . ?
F5A C8A 1.332(16) . ?
F6A C8A 1.299(17) . ?
F2A C9A 1.356(15) . ?
F3A C9A 1.316(13) . ?
O3 C7A 1.388(13) . ?
O3 C6A 1.467(12) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.525(17) . ?
C25A C24A 1.548(19) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.396(14) . ?
C22A C29A 1.526(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C18A 1.554(13) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C18A 1.539(12) . ?
C14A C16A 1.536(13) . ?
C14A C15A 1.516(14) . ?
C14A C17A 1.526(13) . ?
C14A C3A 1.519(13) . ?
C18A C5A 1.526(13) . ?
C18A C21A 1.530(13) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C26A H26A 1.0000 . ?
C26A C27A 1.372(17) . ?
C5A C1A 1.416(13) . ?
C5A C4A 1.427(13) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A C10A 1.557(14) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.539(14) . ?
C28A C27A 1.530(14) . ?
C8A C7A 1.548(16) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.510(15) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13A C10A 1.489(15) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C7A H7A 1.0000 . ?
C7A C9A 1.532(16) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11A C10A 1.512(14) . ?
C10A C6A 1.568(13) . ?
C1A C6A 1.519(13) . ?
C1A C2A 1.436(14) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C6A H6A 1.0000 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C3A C2A 1.413(12) . ?
C3A C4A 1.419(13) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C2A H2A 0.9500 . ?
C27A H27A 1.0000 . ?
C4A H4A 0.9500 . ?

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
C22A Rh2 C5A 146.0(3) . . ?
C22A Rh2 C1A 114.7(4) . . ?
C22A Rh2 C3A 128.5(4) . . ?
C22A Rh2 C2A 106.1(3) . . ?
C22A Rh2 C27A 81.1(4) . . ?
C22A Rh2 C4A 164.8(4) . . ?
C26A Rh2 C22A 89.9(4) . . ?
C26A Rh2 C5A 112.1(4) . . ?
C26A Rh2 C1A 146.1(4) . . ?
C26A Rh2 C3A 122.0(4) . . ?
C26A Rh2 C2A 158.7(4) . . ?
C26A Rh2 C27A 37.5(4) . . ?
C26A Rh2 C4A 101.5(4) . . ?
C5A Rh2 C1A 35.7(3) . . ?
C5A Rh2 C3A 61.7(3) . . ?
C23A Rh2 C22A 38.5(4) . . ?
C23A Rh2 C26A 80.7(5) . . ?
C23A Rh2 C5A 163.4(4) . . ?
C23A Rh2 C1A 133.1(4) . . ?
C23A Rh2 C3A 103.0(4) . . ?
C23A Rh2 C2A 102.9(4) . . ?
C23A Rh2 C27A 96.2(4) . . ?
C23A Rh2 C4A 133.1(4) . . ?
C3A Rh2 C1A 61.0(3) . . ?
C2A Rh2 C5A 61.3(3) . . ?
C2A Rh2 C1A 36.9(3) . . ?
C2A Rh2 C3A 36.6(3) . . ?
C2A Rh2 C4A 60.5(3) . . ?
C27A Rh2 C5A 100.4(4) . . ?
C27A Rh2 C1A 120.1(4) . . ?
C27A Rh2 C3A 148.9(4) . . ?
C27A Rh2 C2A 157.0(4) . . ?
C27A Rh2 C4A 114.1(4) . . ?
C4A Rh2 C5A 36.7(3) . . ?
C4A Rh2 C1A 59.8(3) . . ?
C4A Rh2 C3A 36.4(3) . . ?
C2 Rh1 C1 36.8(3) . . ?
C2 Rh1 C3 36.8(3) . . ?
C2 Rh1 C5 60.2(3) . . ?
C3 Rh1 C1 61.2(3) . . ?
C3 Rh1 C5 61.5(3) . . ?
C4 Rh1 C1 59.7(3) . . ?
C4 Rh1 C2 60.7(3) . . ?
C4 Rh1 C3 37.0(3) . . ?
C4 Rh1 C5 36.6(3) . . ?
C5 Rh1 C1 34.7(3) . . ?
C22 Rh1 C1 112.2(3) . . ?
C22 Rh1 C2 111.5(4) . . ?
C22 Rh1 C3 138.5(4) . . ?
C22 Rh1 C4 171.5(4) . . ?
C22 Rh1 C5 137.9(3) . . ?
C22 Rh1 C23 38.6(4) . . ?
C23 Rh1 C1 126.0(4) . . ?
C23 Rh1 C2 101.1(4) . . ?
C23 Rh1 C3 108.4(4) . . ?
C23 Rh1 C4 142.5(4) . . ?
C23 Rh1 C5 160.2(4) . . ?
C26 Rh1 C1 153.6(4) . . ?
C26 Rh1 C2 150.3(4) . . ?
C26 Rh1 C3 114.2(4) . . ?
C26 Rh1 C4 100.1(4) . . ?
C26 Rh1 C5 118.9(4) . . ?
C26 Rh1 C22 88.4(4) . . ?
C26 Rh1 C23 80.4(4) . . ?
C26 Rh1 C27 38.0(4) . . ?
C27 Rh1 C1 126.7(4) . . ?
C27 Rh1 C2 162.0(4) . . ?
C27 Rh1 C3 139.2(4) . . ?
C27 Rh1 C4 107.0(4) . . ?
C27 Rh1 C5 101.9(4) . . ?
C27 Rh1 C22 79.8(4) . . ?
C27 Rh1 C23 96.3(4) . . ?
C7 O2 C6 117.7(7) . . ?
C2 C1 Rh1 67.4(5) . . ?
C2 C1 C6 120.4(8) . . ?
C5 C1 Rh1 72.6(5) . . ?
C5 C1 C2 107.6(8) . . ?
C5 C1 C6 130.1(8) . . ?
C6 C1 Rh1 136.8(6) . . ?
Rh1 C2 H2 118.3 . . ?
C1 C2 Rh1 75.8(5) . . ?
C1 C2 H2 125.1 . . ?
C3 C2 Rh1 72.5(5) . . ?
C3 C2 C1 109.8(8) . . ?
C3 C2 H2 125.1 . . ?
C2 C3 Rh1 70.7(5) . . ?
C2 C3 C4 104.7(8) . . ?
C2 C3 C14 127.3(9) . . ?
C4 C3 Rh1 69.9(5) . . ?
C4 C3 C14 127.8(9) . . ?
C14 C3 Rh1 127.7(6) . . ?
Rh1 C4 H4 117.6 . . ?
C3 C4 Rh1 73.1(5) . . ?
C3 C4 H4 124.5 . . ?
C3 C4 C5 111.0(8) . . ?
C5 C4 Rh1 76.5(5) . . ?
C5 C4 H4 124.5 . . ?
C1 C5 Rh1 72.7(5) . . ?
C1 C5 C4 106.5(8) . . ?
C1 C5 C18 129.5(8) . . ?
C4 C5 Rh1 66.9(5) . . ?
C4 C5 C18 123.8(8) . . ?
C18 C5 Rh1 128.4(6) . . ?
O2 C6 C1 108.4(7) . . ?
O2 C6 H6 107.2 . . ?
O2 C6 C10 105.2(7) . . ?
C1 C6 H6 107.2 . . ?
C10 C6 C1 121.0(8) . . ?
C10 C6 H6 107.2 . . ?
O2 C7 H7 109.1 . . ?
O2 C7 C8 106.4(8) . . ?
O2 C7 C9 111.0(8) . . ?
C8 C7 H7 109.1 . . ?
C9 C7 H7 109.1 . . ?
C9 C7 C8 112.0(8) . . ?
F1 C8 F3 106.8(8) . . ?
F1 C8 C7 113.6(8) . . ?
F2 C8 F1 107.8(9) . . ?
F2 C8 F3 107.2(8) . . ?
F2 C8 C7 111.2(8) . . ?
F3 C8 C7 110.0(9) . . ?
F4 C9 F5 107.4(9) . . ?
F4 C9 C7 111.3(9) . . ?
F5 C9 C7 112.4(9) . . ?
F6 C9 F4 106.7(9) . . ?
F6 C9 F5 107.0(9) . . ?
F6 C9 C7 111.7(8) . . ?
C6 C10 C11 109.4(7) . . ?
C6 C10 C13 112.2(7) . . ?
C11 C10 C13 107.2(8) . . ?
C12 C10 C6 110.4(8) . . ?
C12 C10 C11 107.3(8) . . ?
C12 C10 C13 110.2(8) . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C10 C13 H13D 109.5 . . ?
C10 C13 H13E 109.5 . . ?
C10 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C3 C14 C15 109.9(8) . . ?
C3 C14 C16 110.8(8) . . ?
C3 C14 C17 107.8(8) . . ?
C15 C14 C16 109.5(9) . . ?
C15 C14 C17 109.2(9) . . ?
C17 C14 C16 109.7(9) . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C14 C17 H17D 109.5 . . ?
C14 C17 H17E 109.5 . . ?
C14 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C5 C18 C19 110.6(8) . . ?
C5 C18 C20 108.5(8) . . ?
C5 C18 C21 112.9(8) . . ?
C19 C18 C20 106.9(8) . . ?
C19 C18 C21 109.3(8) . . ?
C21 C18 C20 108.5(8) . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
C18 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C18 C21 H21D 109.5 . . ?
C18 C21 H21E 109.5 . . ?
C18 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
Rh1 C22 H22 113.6 . . ?
C23 C22 Rh1 70.8(5) . . ?
C23 C22 H22 113.6 . . ?
C23 C22 C29 122.9(9) . . ?
C29 C22 Rh1 115.5(6) . . ?
C29 C22 H22 113.6 . . ?
Rh1 C23 H23 114.1 . . ?
C22 C23 Rh1 70.6(5) . . ?
C22 C23 H23 114.1 . . ?
C22 C23 C24 123.6(9) . . ?
C24 C23 Rh1 112.7(7) . . ?
C24 C23 H23 114.1 . . ?
C23 C24 H24C 109.1 . . ?
C23 C24 H24D 109.1 . . ?
C23 C24 C25 112.6(8) . . ?
H24C C24 H24D 107.8 . . ?
C25 C24 H24C 109.1 . . ?
C25 C24 H24D 109.1 . . ?
C24 C25 H25C 109.2 . . ?
C24 C25 H25D 109.2 . . ?
C24 C25 C26 112.0(8) . . ?
H25C C25 H25D 107.9 . . ?
C26 C25 H25C 109.2 . . ?
C26 C25 H25D 109.2 . . ?
Rh1 C26 H26 113.8 . . ?
C25 C26 Rh1 114.4(7) . . ?
C25 C26 H26 113.8 . . ?
C27 C26 Rh1 71.0(6) . . ?
C27 C26 C25 122.8(10) . . ?
C27 C26 H26 113.8 . . ?
Rh1 C27 H27 113.3 . . ?
C26 C27 Rh1 71.0(6) . . ?
C26 C27 H27 113.3 . . ?
C26 C27 C28 125.2(10) . . ?
C28 C27 Rh1 113.5(7) . . ?
C28 C27 H27 113.3 . . ?
C27 C28 H28C 109.2 . . ?
C27 C28 H28D 109.2 . . ?
C27 C28 C29 112.1(8) . . ?
H28C C28 H28D 107.9 . . ?
C29 C28 H28C 109.2 . . ?
C29 C28 H28D 109.2 . . ?
C22 C29 C28 110.6(8) . . ?
C22 C29 H29C 109.5 . . ?
C22 C29 H29D 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C28 C29 H29D 109.5 . . ?
H29C C29 H29D 108.1 . . ?
C7A O3 C6A 116.8(7) . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.2 . . ?
C26A C25A H25B 109.2 . . ?
C26A C25A C24A 112.0(9) . . ?
C24A C25A H25A 109.2 . . ?
C24A C25A H25B 109.2 . . ?
Rh2 C22A H22A 114.3 . . ?
C23A C22A Rh2 69.5(5) . . ?
C23A C22A H22A 114.3 . . ?
C23A C22A C29A 122.8(9) . . ?
C29A C22A Rh2 114.0(6) . . ?
C29A C22A H22A 114.3 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
C15A C14A C16A 108.9(9) . . ?
C15A C14A C17A 109.1(8) . . ?
C15A C14A C3A 112.5(8) . . ?
C17A C14A C16A 107.9(9) . . ?
C3A C14A C16A 108.2(8) . . ?
C3A C14A C17A 110.1(7) . . ?
C19A C18A C20A 107.1(8) . . ?
C5A C18A C20A 110.2(8) . . ?
C5A C18A C19A 113.9(8) . . ?
C5A C18A C21A 109.7(8) . . ?
C21A C18A C20A 107.7(8) . . ?
C21A C18A C19A 108.1(8) . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
Rh2 C26A H26A 114.1 . . ?
C25A C26A Rh2 114.3(8) . . ?
C25A C26A H26A 114.1 . . ?
C27A C26A Rh2 71.6(6) . . ?
C27A C26A C25A 121.7(10) . . ?
C27A C26A H26A 114.1 . . ?
C18A C5A Rh2 129.3(6) . . ?
C1A C5A Rh2 73.5(5) . . ?
C1A C5A C18A 129.8(9) . . ?
C1A C5A C4A 106.7(8) . . ?
C4A C5A Rh2 70.1(5) . . ?
C4A C5A C18A 122.7(8) . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H28A C28A H28B 108.0 . . ?
C29A C28A H28A 109.4 . . ?
C29A C28A H28B 109.4 . . ?
C27A C28A H28A 109.4 . . ?
C27A C28A H28B 109.4 . . ?
C27A C28A C29A 111.2(9) . . ?
F4A C8A F5A 108.6(12) . . ?
F4A C8A C7A 109.6(10) . . ?
F5A C8A C7A 109.4(11) . . ?
F6A C8A F4A 108.2(11) . . ?
F6A C8A F5A 108.4(11) . . ?
F6A C8A C7A 112.6(11) . . ?
Rh2 C23A H23A 112.8 . . ?
C22A C23A Rh2 72.0(5) . . ?
C22A C23A H23A 112.8 . . ?
C22A C23A C24A 126.0(9) . . ?
C24A C23A Rh2 113.9(7) . . ?
C24A C23A H23A 112.8 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O3 C7A C8A 107.2(9) . . ?
O3 C7A H7A 109.4 . . ?
O3 C7A C9A 109.2(9) . . ?
C8A C7A H7A 109.4 . . ?
C9A C7A C8A 112.1(9) . . ?
C9A C7A H7A 109.4 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
F1A C9A F2A 108.6(10) . . ?
F1A C9A F3A 108.8(11) . . ?
F1A C9A C7A 110.3(9) . . ?
F2A C9A C7A 109.5(10) . . ?
F3A C9A F2A 106.5(9) . . ?
F3A C9A C7A 113.0(10) . . ?
C12A C10A C6A 110.2(8) . . ?
C13A C10A C12A 111.8(9) . . ?
C13A C10A C11A 108.9(9) . . ?
C13A C10A C6A 108.5(8) . . ?
C11A C10A C12A 109.2(8) . . ?
C11A C10A C6A 108.1(8) . . ?
C5A C1A Rh2 70.7(5) . . ?
C5A C1A C6A 130.1(9) . . ?
C5A C1A C2A 106.4(9) . . ?
C6A C1A Rh2 137.0(7) . . ?
C2A C1A Rh2 66.4(5) . . ?
C2A C1A C6A 122.3(9) . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O3 C6A C10A 104.3(7) . . ?
O3 C6A C1A 107.9(8) . . ?
O3 C6A H6A 107.0 . . ?
C10A C6A H6A 107.0 . . ?
C1A C6A C10A 122.7(8) . . ?
C1A C6A H6A 107.0 . . ?
C22A C29A C28A 113.8(8) . . ?
C22A C29A H29A 108.8 . . ?
C22A C29A H29B 108.8 . . ?
C28A C29A H29A 108.8 . . ?
C28A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C14A C3A Rh2 129.8(6) . . ?
C2A C3A Rh2 67.8(5) . . ?
C2A C3A C14A 129.6(8) . . ?
C2A C3A C4A 104.3(8) . . ?
C4A C3A Rh2 70.1(5) . . ?
C4A C3A C14A 125.9(8) . . ?
C25A C24A H24A 109.5 . . ?
C25A C24A H24B 109.5 . . ?
C23A C24A C25A 110.5(9) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 108.1 . . ?
Rh2 C2A H2A 115.0 . . ?
C1A C2A Rh2 76.6(5) . . ?
C1A C2A H2A 124.6 . . ?
C3A C2A Rh2 75.6(5) . . ?
C3A C2A C1A 110.8(8) . . ?
C3A C2A H2A 124.6 . . ?
Rh2 C27A H27A 113.4 . . ?
C26A C27A Rh2 70.9(7) . . ?
C26A C27A C28A 125.4(10) . . ?
C26A C27A H27A 113.4 . . ?
C28A C27A Rh2 112.9(7) . . ?
C28A C27A H27A 113.4 . . ?
Rh2 C4A H4A 120.5 . . ?
C5A C4A Rh2 73.2(5) . . ?
C5A C4A H4A 124.5 . . ?
C3A C4A Rh2 73.5(5) . . ?
C3A C4A C5A 111.1(8) . . ?
C3A C4A H4A 124.5 . . ?

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
Rh2 C22A C23A C24A -106.8(10) . . . . ?
Rh2 C22A C29A C28A -8.7(11) . . . . ?
Rh2 C26A C27A C28A -105.0(10) . . . . ?
Rh2 C5A C1A C6A -135.9(10) . . . . ?
Rh2 C5A C1A C2A 57.0(6) . . . . ?
Rh2 C5A C4A C3A -64.2(6) . . . . ?
Rh2 C23A C24A C25A -32.5(11) . . . . ?
Rh2 C1A C6A O3 138.3(8) . . . . ?
Rh2 C1A C6A C10A 17.3(15) . . . . ?
Rh2 C1A C2A C3A 68.6(6) . . . . ?
Rh2 C3A C2A C1A -69.3(6) . . . . ?
Rh2 C3A C4A C5A 64.0(6) . . . . ?
Rh1 C1 C2 C3 -65.1(6) . . . . ?
Rh1 C1 C5 C4 58.6(6) . . . . ?
Rh1 C1 C5 C18 -125.9(10) . . . . ?
Rh1 C1 C6 O2 -136.1(7) . . . . ?
Rh1 C1 C6 C10 -14.6(14) . . . . ?
Rh1 C2 C3 C4 -62.1(6) . . . . ?
Rh1 C2 C3 C14 123.2(10) . . . . ?
Rh1 C3 C4 C5 -67.8(7) . . . . ?
Rh1 C3 C14 C15 83.0(11) . . . . ?
Rh1 C3 C14 C16 -38.1(12) . . . . ?
Rh1 C3 C14 C17 -158.1(8) . . . . ?
Rh1 C4 C5 C1 -62.4(7) . . . . ?
Rh1 C4 C5 C18 121.7(9) . . . . ?
Rh1 C5 C18 C19 73.3(10) . . . . ?
Rh1 C5 C18 C20 -169.8(6) . . . . ?
Rh1 C5 C18 C21 -49.6(11) . . . . ?
Rh1 C22 C23 C24 104.9(9) . . . . ?
Rh1 C22 C29 C28 11.6(10) . . . . ?
Rh1 C23 C24 C25 31.4(11) . . . . ?
Rh1 C26 C27 C28 105.8(10) . . . . ?
Rh1 C27 C28 C29 32.6(11) . . . . ?
O2 C6 C10 C11 -55.6(9) . . . . ?
O2 C6 C10 C12 -173.4(7) . . . . ?
O2 C6 C10 C13 63.3(9) . . . . ?
O2 C7 C8 F1 50.2(11) . . . . ?
O2 C7 C8 F2 -71.6(10) . . . . ?
O2 C7 C8 F3 169.8(8) . . . . ?
O2 C7 C9 F4 166.5(8) . . . . ?
O2 C7 C9 F5 -72.9(11) . . . . ?
O2 C7 C9 F6 47.4(12) . . . . ?
C1 C2 C3 Rh1 67.2(6) . . . . ?
C1 C2 C3 C4 5.2(10) . . . . ?
C1 C2 C3 C14 -169.5(9) . . . . ?
C1 C5 C18 C19 172.5(10) . . . . ?
C1 C5 C18 C20 -70.5(13) . . . . ?
C1 C5 C18 C21 49.7(13) . . . . ?
C1 C6 C10 C11 -178.6(8) . . . . ?
C1 C6 C10 C12 63.6(11) . . . . ?
C1 C6 C10 C13 -59.8(11) . . . . ?
C2 C1 C5 Rh1 -58.5(6) . . . . ?
C2 C1 C5 C4 0.0(10) . . . . ?
C2 C1 C5 C18 175.6(9) . . . . ?
C2 C1 C6 O2 -47.5(11) . . . . ?
C2 C1 C6 C10 74.0(11) . . . . ?
C2 C3 C4 Rh1 62.6(6) . . . . ?
C2 C3 C4 C5 -5.2(10) . . . . ?
C2 C3 C14 C15 -10.6(14) . . . . ?
C2 C3 C14 C16 -131.7(10) . . . . ?
C2 C3 C14 C17 108.3(11) . . . . ?
C3 C4 C5 Rh1 65.6(7) . . . . ?
C3 C4 C5 C1 3.3(11) . . . . ?
C3 C4 C5 C18 -172.6(9) . . . . ?
C4 C3 C14 C15 175.9(10) . . . . ?
C4 C3 C14 C16 54.8(13) . . . . ?
C4 C3 C14 C17 -65.2(13) . . . . ?
C4 C5 C18 C19 -12.6(13) . . . . ?
C4 C5 C18 C20 104.4(10) . . . . ?
C4 C5 C18 C21 -135.4(9) . . . . ?
C5 C1 C2 Rh1 61.8(7) . . . . ?
C5 C1 C2 C3 -3.3(11) . . . . ?
C5 C1 C6 O2 114.9(10) . . . . ?
C5 C1 C6 C10 -123.6(11) . . . . ?
C6 O2 C7 C8 143.0(7) . . . . ?
C6 O2 C7 C9 -94.9(10) . . . . ?
C6 C1 C2 Rh1 -132.2(8) . . . . ?
C6 C1 C2 C3 162.7(8) . . . . ?
C6 C1 C5 Rh1 137.3(10) . . . . ?
C6 C1 C5 C4 -164.1(9) . . . . ?
C6 C1 C5 C18 11.4(17) . . . . ?
C7 O2 C6 C1 -61.3(10) . . . . ?
C7 O2 C6 C10 167.8(7) . . . . ?
C8 C7 C9 F4 -74.8(11) . . . . ?
C8 C7 C9 F5 45.8(12) . . . . ?
C8 C7 C9 F6 166.1(8) . . . . ?
C9 C7 C8 F1 -71.2(11) . . . . ?
C9 C7 C8 F2 167.0(9) . . . . ?
C9 C7 C8 F3 48.4(11) . . . . ?
C14 C3 C4 Rh1 -122.8(10) . . . . ?
C14 C3 C4 C5 169.5(9) . . . . ?
C22 C23 C24 C25 -49.7(13) . . . . ?
C23 C22 C29 C28 94.3(10) . . . . ?
C23 C24 C25 C26 -27.0(13) . . . . ?
C24 C25 C26 Rh1 10.6(11) . . . . ?
C24 C25 C26 C27 93.0(12) . . . . ?
C25 C26 C27 Rh1 -107.4(9) . . . . ?
C25 C26 C27 C28 -1.6(16) . . . . ?
C26 C27 C28 C29 -50.0(14) . . . . ?
C27 C28 C29 C22 -28.1(11) . . . . ?
C29 C22 C23 Rh1 -108.6(8) . . . . ?
C29 C22 C23 C24 -3.7(14) . . . . ?
F4A C8A C7A O3 69.2(13) . . . . ?
F4A C8A C7A C9A -171.1(11) . . . . ?
F5A C8A C7A O3 -171.9(10) . . . . ?
F5A C8A C7A C9A -52.1(14) . . . . ?
F6A C8A C7A O3 -51.3(12) . . . . ?
F6A C8A C7A C9A 68.5(13) . . . . ?
O3 C7A C9A F1A -50.0(12) . . . . ?
O3 C7A C9A F2A -169.5(9) . . . . ?
O3 C7A C9A F3A 72.0(12) . . . . ?
C25A C26A C27A Rh2 107.6(11) . . . . ?
C25A C26A C27A C28A 2.6(18) . . . . ?
C22A C23A C24A C25A 52.0(14) . . . . ?
C20A C18A C5A Rh2 -60.9(10) . . . . ?
C20A C18A C5A C1A -162.8(9) . . . . ?
C20A C18A C5A C4A 29.3(12) . . . . ?
C19A C18A C5A Rh2 59.4(11) . . . . ?
C19A C18A C5A C1A -42.4(14) . . . . ?
C19A C18A C5A C4A 149.6(9) . . . . ?
C14A C3A C2A Rh2 -124.0(9) . . . . ?
C14A C3A C2A C1A 166.7(9) . . . . ?
C14A C3A C4A Rh2 125.3(9) . . . . ?
C14A C3A C4A C5A -170.7(8) . . . . ?
C18A C5A C1A Rh2 127.9(10) . . . . ?
C18A C5A C1A C6A -8.0(17) . . . . ?
C18A C5A C1A C2A -175.1(9) . . . . ?
C18A C5A C4A Rh2 -124.7(8) . . . . ?
C18A C5A C4A C3A 171.1(8) . . . . ?
C16A C14A C3A Rh2 159.4(7) . . . . ?
C16A C14A C3A C2A -107.8(11) . . . . ?
C16A C14A C3A C4A 66.1(12) . . . . ?
C26A C25A C24A C23A 28.3(13) . . . . ?
C5A C1A C6A O3 -116.0(11) . . . . ?
C5A C1A C6A C10A 122.9(11) . . . . ?
C5A C1A C2A Rh2 -59.8(6) . . . . ?
C5A C1A C2A C3A 8.9(10) . . . . ?
C12A C10A C6A O3 -59.3(10) . . . . ?
C12A C10A C6A C1A 63.4(12) . . . . ?
C8A C7A C9A F1A -168.6(10) . . . . ?
C8A C7A C9A F2A 71.9(13) . . . . ?
C8A C7A C9A F3A -46.6(14) . . . . ?
C23A C22A C29A C28A -88.9(11) . . . . ?
C21A C18A C5A Rh2 -179.3(7) . . . . ?
C21A C18A C5A C1A 78.9(12) . . . . ?
C21A C18A C5A C4A -89.1(11) . . . . ?
C13A C10A C6A O3 178.0(8) . . . . ?
C13A C10A C6A C1A -59.3(12) . . . . ?
C15A C14A C3A Rh2 39.0(11) . . . . ?
C15A C14A C3A C2A 131.9(10) . . . . ?
C15A C14A C3A C4A -54.2(12) . . . . ?
C7A O3 C6A C10A -166.4(8) . . . . ?
C7A O3 C6A C1A 61.6(11) . . . . ?
C11A C10A C6A O3 60.0(10) . . . . ?
C11A C10A C6A C1A -177.3(9) . . . . ?
C1A C5A C4A Rh2 65.0(6) . . . . ?
C1A C5A C4A C3A 0.8(10) . . . . ?
C17A C14A C3A Rh2 -82.9(10) . . . . ?
C17A C14A C3A C2A 9.9(14) . . . . ?
C17A C14A C3A C4A -176.2(9) . . . . ?
C6A O3 C7A C8A -143.4(9) . . . . ?
C6A O3 C7A C9A 95.0(10) . . . . ?
C6A C1A C2A Rh2 131.9(9) . . . . ?
C6A C1A C2A C3A -159.4(8) . . . . ?
C29A C22A C23A Rh2 106.0(8) . . . . ?
C29A C22A C23A C24A -0.9(15) . . . . ?
C29A C28A C27A Rh2 -29.5(11) . . . . ?
C29A C28A C27A C26A 52.7(14) . . . . ?
C24A C25A C26A Rh2 -12.1(13) . . . . ?
C24A C25A C26A C27A -94.7(13) . . . . ?
C2A C1A C6A O3 49.3(11) . . . . ?
C2A C1A C6A C10A -71.8(13) . . . . ?
C2A C3A C4A Rh2 -59.5(6) . . . . ?
C2A C3A C4A C5A 4.5(10) . . . . ?
C27A C28A C29A C22A 24.6(12) . . . . ?
C4A C5A C1A Rh2 -62.7(6) . . . . ?
C4A C5A C1A C6A 161.4(9) . . . . ?
C4A C5A C1A C2A -5.7(10) . . . . ?
C4A C3A C2A Rh2 61.1(6) . . . . ?
C4A C3A C2A C1A -8.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(5)
2 0.04(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-HFIP-RhBr2_monomer
_database_code_depnum_ccdc_archive 'CCDC 2288541'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H31 Br2 F6 O Rh'
_chemical_formula_sum            'C21 H31 Br2 F6 O Rh'
_chemical_formula_weight         676.19
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.4548(7)
_cell_length_b                   15.3010(10)
_cell_length_c                   28.4594(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4988.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    3.944
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.5848.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37534
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3503
_reflns_number_total             4385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.213
_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)+(0.0281P)²+82.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_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(H15B,H15A,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.26995(6) 0.54143(5) 0.57763(3) 0.0281(2) Uani 1 1 d . . . . .
Br1 Br 0.25777(9) 0.39186(7) 0.60759(4) 0.0357(3) Uani 1 1 d . . . . .
Br2 Br 0.20567(9) 0.49447(8) 0.50050(4) 0.0364(3) Uani 1 1 d . . . . .
F1 F 0.4359(6) 0.7627(5) 0.7561(2) 0.0521(18) Uani 1 1 d . . . . .
F2 F 0.2947(5) 0.7581(4) 0.7069(2) 0.0428(15) Uani 1 1 d . . . . .
F3 F 0.3865(6) 0.8790(4) 0.7182(2) 0.0454(16) Uani 1 1 d . . . . .
F4 F 0.5855(6) 0.9006(5) 0.6652(3) 0.065(2) Uani 1 1 d . . . . .
F5 F 0.6483(6) 0.8133(5) 0.7186(3) 0.067(2) Uani 1 1 d . . . . .
F6 F 0.6744(5) 0.7825(5) 0.6466(3) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.5015(6) 0.6772(5) 0.6793(3) 0.0335(17) Uani 1 1 d . . . . .
C1 C 0.3852(8) 0.6297(7) 0.6149(3) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.2848(8) 0.6130(7) 0.6422(3) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.2839 0.5877 0.6727 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1837(8) 0.6410(7) 0.6159(4) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.2226(8) 0.6763(7) 0.5726(4) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.1741 0.7006 0.5488 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3473(8) 0.6694(6) 0.5707(4) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.5078(9) 0.6256(7) 0.6365(4) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.5639 0.6544 0.6145 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4821(8) 0.7672(7) 0.6749(4) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.4429 0.7789 0.6441 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3994(10) 0.7926(8) 0.7150(4) 0.038(3) Uani 1 1 d . . . . .
C9 C 0.5989(11) 0.8174(8) 0.6766(5) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.5597(8) 0.5374(8) 0.6519(4) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.6805(9) 0.5557(7) 0.6743(4) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.7295 0.5876 0.6518 0.064 Uiso 1 1 calc R U . . .
H11B H 0.7182 0.5002 0.6824 0.064 Uiso 1 1 calc R U . . .
H11C H 0.6705 0.5909 0.7027 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5784(9) 0.4785(7) 0.6089(4) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.5029 0.4664 0.5940 0.054 Uiso 1 1 calc R U . . .
H12B H 0.6144 0.4235 0.6188 0.054 Uiso 1 1 calc R U . . .
H12C H 0.6296 0.5082 0.5864 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4832(9) 0.4888(7) 0.6885(4) 0.035(2) Uani 1 1 d . . . . .
H13A H 0.4627 0.5289 0.7141 0.052 Uiso 1 1 calc R U . . .
H13B H 0.5268 0.4390 0.7013 0.052 Uiso 1 1 calc R U . . .
H13C H 0.4117 0.4677 0.6733 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0564(8) 0.6356(7) 0.6318(4) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.0454(9) 0.5886(7) 0.6794(4) 0.036(3) Uani 1 1 d . . . . .
H15B H 0.0785 0.5298 0.6768 0.053 Uiso 1 1 calc R U . . .
H15A H -0.0371 0.5845 0.6881 0.053 Uiso 1 1 calc R U . . .
H15C H 0.0878 0.6217 0.7034 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0161(8) 0.5866(7) 0.5949(4) 0.035(3) Uani 1 1 d . . . . .
H16A H -0.0988 0.5891 0.6034 0.053 Uiso 1 1 calc R U . . .
H16B H 0.0092 0.5255 0.5935 0.053 Uiso 1 1 calc R U . . .
H16C H -0.0048 0.6140 0.5641 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0125(9) 0.7302(7) 0.6362(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.0594 0.7614 0.6596 0.050 Uiso 1 1 calc R U . . .
H17B H -0.0695 0.7300 0.6460 0.050 Uiso 1 1 calc R U . . .
H17C H 0.0195 0.7595 0.6057 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4211(8) 0.7022(7) 0.5294(4) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.3407(9) 0.7280(7) 0.4887(4) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.2904 0.6785 0.4805 0.052 Uiso 1 1 calc R U . . .
H19B H 0.3881 0.7442 0.4613 0.052 Uiso 1 1 calc R U . . .
H19C H 0.2924 0.7779 0.4981 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4928(9) 0.7827(7) 0.5441(4) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.4402 0.8281 0.5560 0.051 Uiso 1 1 calc R U . . .
H20B H 0.5357 0.8052 0.5169 0.051 Uiso 1 1 calc R U . . .
H20C H 0.5481 0.7661 0.5688 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5053(9) 0.6290(7) 0.5122(4) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.5611 0.6149 0.5372 0.053 Uiso 1 1 calc R U . . .
H21B H 0.5478 0.6494 0.4843 0.053 Uiso 1 1 calc R U . . .
H21C H 0.4602 0.5767 0.5041 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 Br1 2.4462(14) . ?
Rh1 Br2 2.4241(13) . ?
Rh1 C1 2.166(10) . ?
Rh1 C2 2.147(10) . ?
Rh1 C3 2.117(10) . ?
Rh1 C4 2.139(11) . ?
Rh1 C5 2.158(10) . ?
F1 C8 1.325(13) . ?
F2 C8 1.330(13) . ?
F3 C8 1.333(13) . ?
F4 C9 1.323(13) . ?
F5 C9 1.325(14) . ?
F6 C9 1.325(14) . ?
O1 C6 1.452(13) . ?
O1 C7 1.400(12) . ?
C1 C2 1.413(13) . ?
C1 C5 1.462(14) . ?
C1 C6 1.536(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.444(13) . ?
C3 C4 1.418(14) . ?
C3 C14 1.529(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.434(13) . ?
C5 C18 1.531(14) . ?
C6 H6 1.0000 . ?
C6 C10 1.538(15) . ?
C7 H7 1.0000 . ?
C7 C8 1.534(15) . ?
C7 C9 1.543(15) . ?
C10 C11 1.549(14) . ?
C10 C12 1.536(15) . ?
C10 C13 1.551(14) . ?
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 1.536(14) . ?
C14 C16 1.535(14) . ?
C14 C17 1.538(14) . ?
C15 H15B 0.9800 . ?
C15 H15A 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 1.532(14) . ?
C18 C20 1.540(14) . ?
C18 C21 1.557(14) . ?
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_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
Br2 Rh1 Br1 91.20(5) . . ?
C1 Rh1 Br1 116.6(3) . . ?
C1 Rh1 Br2 144.4(3) . . ?
C2 Rh1 Br1 100.6(3) . . ?
C2 Rh1 Br2 161.9(3) . . ?
C2 Rh1 C1 38.2(3) . . ?
C2 Rh1 C5 65.4(4) . . ?
C3 Rh1 Br1 117.8(3) . . ?
C3 Rh1 Br2 122.5(3) . . ?
C3 Rh1 C1 65.4(4) . . ?
C3 Rh1 C2 39.6(4) . . ?
C3 Rh1 C4 38.9(4) . . ?
C3 Rh1 C5 65.6(4) . . ?
C4 Rh1 Br1 155.7(3) . . ?
C4 Rh1 Br2 98.5(3) . . ?
C4 Rh1 C1 65.5(4) . . ?
C4 Rh1 C2 65.5(4) . . ?
C4 Rh1 C5 39.0(3) . . ?
C5 Rh1 Br1 154.7(3) . . ?
C5 Rh1 Br2 108.1(3) . . ?
C5 Rh1 C1 39.5(4) . . ?
C7 O1 C6 117.8(8) . . ?
C2 C1 Rh1 70.2(6) . . ?
C2 C1 C5 107.9(8) . . ?
C2 C1 C6 121.0(9) . . ?
C5 C1 Rh1 70.0(5) . . ?
C5 C1 C6 129.4(9) . . ?
C6 C1 Rh1 136.7(7) . . ?
Rh1 C2 H2 125.0 . . ?
C1 C2 Rh1 71.6(6) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.2(9) . . ?
C3 C2 Rh1 69.1(5) . . ?
C3 C2 H2 125.9 . . ?
C2 C3 Rh1 71.3(6) . . ?
C2 C3 C14 126.5(9) . . ?
C4 C3 Rh1 71.4(6) . . ?
C4 C3 C2 108.2(8) . . ?
C4 C3 C14 125.3(9) . . ?
C14 C3 Rh1 124.0(7) . . ?
Rh1 C4 H4 124.9 . . ?
C3 C4 Rh1 69.7(6) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(9) . . ?
C5 C4 Rh1 71.2(6) . . ?
C5 C4 H4 125.7 . . ?
C1 C5 Rh1 70.5(6) . . ?
C1 C5 C18 129.2(8) . . ?
C4 C5 Rh1 69.8(6) . . ?
C4 C5 C1 107.1(9) . . ?
C4 C5 C18 123.7(9) . . ?
C18 C5 Rh1 126.4(7) . . ?
O1 C6 C1 105.6(8) . . ?
O1 C6 H6 108.5 . . ?
O1 C6 C10 104.9(8) . . ?
C1 C6 H6 108.5 . . ?
C1 C6 C10 120.3(9) . . ?
C10 C6 H6 108.5 . . ?
O1 C7 H7 109.1 . . ?
O1 C7 C8 106.3(9) . . ?
O1 C7 C9 110.5(8) . . ?
C8 C7 H7 109.1 . . ?
C8 C7 C9 112.7(9) . . ?
C9 C7 H7 109.1 . . ?
F1 C8 F2 107.4(9) . . ?
F1 C8 F3 108.5(9) . . ?
F1 C8 C7 112.0(9) . . ?
F2 C8 F3 107.8(9) . . ?
F2 C8 C7 109.2(9) . . ?
F3 C8 C7 111.8(9) . . ?
F4 C9 F5 108.4(10) . . ?
F4 C9 F6 107.8(11) . . ?
F4 C9 C7 111.8(10) . . ?
F5 C9 F6 106.4(10) . . ?
F5 C9 C7 112.0(11) . . ?
F6 C9 C7 110.2(9) . . ?
C6 C10 C11 107.7(9) . . ?
C6 C10 C13 113.2(9) . . ?
C11 C10 C13 108.4(9) . . ?
C12 C10 C6 110.0(9) . . ?
C12 C10 C11 108.0(9) . . ?
C12 C10 C13 109.4(9) . . ?
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 111.4(8) . . ?
C3 C14 C16 109.8(8) . . ?
C3 C14 C17 106.5(8) . . ?
C15 C14 C17 110.0(8) . . ?
C16 C14 C15 109.3(8) . . ?
C16 C14 C17 109.7(8) . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15A 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 109.5(8) . . ?
C5 C18 C20 110.3(8) . . ?
C5 C18 C21 110.4(8) . . ?
C19 C18 C20 108.7(9) . . ?
C19 C18 C21 108.7(8) . . ?
C20 C18 C21 109.3(8) . . ?
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_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 -59.6(7) . . . . ?
Rh1 C1 C5 C4 60.5(7) . . . . ?
Rh1 C1 C5 C18 -121.6(10) . . . . ?
Rh1 C1 C6 O1 -142.4(8) . . . . ?
Rh1 C1 C6 C10 -24.2(16) . . . . ?
Rh1 C2 C3 C4 -62.2(7) . . . . ?
Rh1 C2 C3 C14 118.9(10) . . . . ?
Rh1 C3 C4 C5 -60.9(7) . . . . ?
Rh1 C3 C14 C15 86.4(10) . . . . ?
Rh1 C3 C14 C16 -34.9(12) . . . . ?
Rh1 C3 C14 C17 -153.6(7) . . . . ?
Rh1 C4 C5 C1 -61.0(7) . . . . ?
Rh1 C4 C5 C18 121.0(9) . . . . ?
Rh1 C5 C18 C19 79.3(10) . . . . ?
Rh1 C5 C18 C20 -161.2(7) . . . . ?
Rh1 C5 C18 C21 -40.3(11) . . . . ?
O1 C6 C10 C11 -58.9(10) . . . . ?
O1 C6 C10 C12 -176.3(8) . . . . ?
O1 C6 C10 C13 61.0(10) . . . . ?
O1 C7 C8 F1 49.8(11) . . . . ?
O1 C7 C8 F2 -69.0(11) . . . . ?
O1 C7 C8 F3 171.8(8) . . . . ?
O1 C7 C9 F4 170.1(10) . . . . ?
O1 C7 C9 F5 -68.0(13) . . . . ?
O1 C7 C9 F6 50.3(13) . . . . ?
C1 C2 C3 Rh1 61.2(7) . . . . ?
C1 C2 C3 C4 -1.0(12) . . . . ?
C1 C2 C3 C14 -179.9(10) . . . . ?
C1 C5 C18 C19 173.1(10) . . . . ?
C1 C5 C18 C20 -67.3(13) . . . . ?
C1 C5 C18 C21 53.6(14) . . . . ?
C1 C6 C10 C11 -177.4(9) . . . . ?
C1 C6 C10 C12 65.2(12) . . . . ?
C1 C6 C10 C13 -57.6(13) . . . . ?
C2 C1 C5 Rh1 -60.1(7) . . . . ?
C2 C1 C5 C4 0.4(12) . . . . ?
C2 C1 C5 C18 178.2(10) . . . . ?
C2 C1 C6 O1 -48.9(13) . . . . ?
C2 C1 C6 C10 69.3(14) . . . . ?
C2 C3 C4 Rh1 62.2(7) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C2 C3 C14 C15 -4.6(14) . . . . ?
C2 C3 C14 C16 -125.9(11) . . . . ?
C2 C3 C14 C17 115.4(11) . . . . ?
C3 C4 C5 Rh1 60.0(7) . . . . ?
C3 C4 C5 C1 -1.0(12) . . . . ?
C3 C4 C5 C18 -179.0(9) . . . . ?
C4 C3 C14 C15 176.7(10) . . . . ?
C4 C3 C14 C16 55.4(13) . . . . ?
C4 C3 C14 C17 -63.3(13) . . . . ?
C4 C5 C18 C19 -9.4(14) . . . . ?
C4 C5 C18 C20 110.2(11) . . . . ?
C4 C5 C18 C21 -128.9(10) . . . . ?
C5 C1 C2 Rh1 60.0(7) . . . . ?
C5 C1 C2 C3 0.4(12) . . . . ?
C5 C1 C6 O1 114.6(11) . . . . ?
C5 C1 C6 C10 -127.2(12) . . . . ?
C6 O1 C7 C8 141.2(8) . . . . ?
C6 O1 C7 C9 -96.3(10) . . . . ?
C6 C1 C2 Rh1 -133.4(10) . . . . ?
C6 C1 C2 C3 167.0(9) . . . . ?
C6 C1 C5 Rh1 134.7(11) . . . . ?
C6 C1 C5 C4 -164.8(10) . . . . ?
C6 C1 C5 C18 13.1(17) . . . . ?
C7 O1 C6 C1 -65.9(11) . . . . ?
C7 O1 C6 C10 166.0(8) . . . . ?
C8 C7 C9 F4 -71.1(13) . . . . ?
C8 C7 C9 F5 50.8(13) . . . . ?
C8 C7 C9 F6 169.1(9) . . . . ?
C9 C7 C8 F1 -71.3(12) . . . . ?
C9 C7 C8 F2 169.8(9) . . . . ?
C9 C7 C8 F3 50.7(12) . . . . ?
C14 C3 C4 Rh1 -118.9(10) . . . . ?
C14 C3 C4 C5 -179.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-HFIP-RhCl2
_database_code_depnum_ccdc_archive 'CCDC 2288542'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H31 Cl2 F6 O Rh), C H2 Cl2'
_chemical_formula_sum            'C43 H64 Cl6 F12 O2 Rh2'
_chemical_formula_weight         1259.46
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.0112(4)
_cell_length_b                   21.2381(5)
_cell_length_c                   14.5656(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.9180(10)
_cell_angle_gamma                90
_cell_volume                     5183.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1145 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.7319.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10698
_reflns_number_total             12503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         12503
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.065
_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)+(0.0222P)²+6.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2S-C1S \\sim Cl3-C1S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) = Uanis(Cl2S)
4. Others
 Sof(H1SC)=Sof(H1SD)=Sof(Cl3)=1-FVAR(1)
 Sof(H1SA)=Sof(H1SB)=Sof(Cl2S)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C6'(H6'), C7'(H7'), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C1S(H1SC,H1SD)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C4(H4), C4'(H4')
5.d Idealised Me refined as rotating group:
 C11'(H11D,H11E,H11F), C12'(H12D,H12E,H12F), C11(H11A,H11B,H11C), C13'(H13D,
 H13E,H13F), C15'(H15D,H15E,H15F), C16'(H16D,H16E,H16F), C17'(H17D,H17E,H17F),
 C19'(H19D,H19E,H19F), C20'(H20D,H20E,H20F), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17B,H17C,H17A), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21'(H21D,H21E,H21F), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.18159(2) 0.72028(2) 0.56953(2) 0.01446(4) Uani 1 1 d . . . . .
Rh2 Rh 0.81820(2) 0.72126(2) -0.11650(2) 0.01296(4) Uani 1 1 d . . . . .
Cl1S Cl 0.07863(5) 0.52563(3) 0.67404(6) 0.0473(2) Uani 1 1 d . . . . .
C1S C 0.01071(18) 0.56996(13) 0.7245(2) 0.0388(7) Uani 1 1 d D . . . .
H1SA H 0.0371 0.6086 0.7527 0.047 Uiso 0.8986(17) 1 calc R U P A 1
H1SB H -0.0345 0.5827 0.6759 0.047 Uiso 0.8986(17) 1 calc R U P A 1
H1SC H 0.0418 0.5887 0.7817 0.047 Uiso 0.1014(17) 1 calc R U P A 2
H1SD H -0.0056 0.6054 0.6812 0.047 Uiso 0.1014(17) 1 calc R U P A 2
Cl2S Cl -0.02479(6) 0.52593(3) 0.80996(6) 0.0422(2) Uani 0.8986(17) 1 d D . P A
1
Cl3 Cl -0.0748(5) 0.5421(3) 0.7554(6) 0.0422(2) Uani 0.1014(17) 1 d D . P A 2
Cl1' Cl 0.77342(4) 0.75463(3) -0.26795(4) 0.02607(12) Uani 1 1 d . . . . .
Cl2 Cl 0.05778(3) 0.69796(3) 0.60546(4) 0.02455(12) Uani 1 1 d . . . . .
Cl1 Cl 0.22790(4) 0.74734(3) 0.72364(4) 0.02807(13) Uani 1 1 d . . . . .
Cl2' Cl 0.94030(3) 0.69747(3) -0.15647(4) 0.02519(12) Uani 1 1 d . . . . .
F5 F 0.49432(9) 0.58326(7) 0.37003(12) 0.0384(4) Uani 1 1 d . . . . .
F3' F 0.57537(9) 0.69690(8) 0.20382(10) 0.0328(3) Uani 1 1 d . . . . .
F4' F 0.59667(12) 0.57240(8) 0.20625(11) 0.0472(5) Uani 1 1 d . . . . .
F6 F 0.37641(10) 0.54495(7) 0.35273(12) 0.0364(4) Uani 1 1 d . . . . .
F4 F 0.41335(11) 0.59820(8) 0.24208(11) 0.0407(4) Uani 1 1 d . . . . .
F2' F 0.59760(9) 0.74911(6) 0.08387(10) 0.0283(3) Uani 1 1 d . . . . .
F3 F 0.43729(9) 0.72091(7) 0.26842(10) 0.0321(3) Uani 1 1 d . . . . .
F5' F 0.51561(10) 0.56430(8) 0.07657(13) 0.0441(4) Uani 1 1 d . . . . .
F1 F 0.51131(8) 0.70854(7) 0.40284(11) 0.0330(3) Uani 1 1 d . . . . .
F6' F 0.63538(10) 0.52996(7) 0.08778(11) 0.0364(4) Uani 1 1 d . . . . .
F1' F 0.49339(8) 0.69076(8) 0.07355(11) 0.0354(4) Uani 1 1 d . . . . .
F2 F 0.40421(9) 0.76378(6) 0.38999(10) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.39238(9) 0.64737(7) 0.47089(10) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.61182(9) 0.64142(7) -0.01376(10) 0.0173(3) Uani 1 1 d . . . . .
C11' C 0.58829(14) 0.55012(11) -0.15097(17) 0.0241(5) Uani 1 1 d . . . . .
H11D H 0.5425 0.5666 -0.1259 0.036 Uiso 1 1 calc R U . . .
H11E H 0.6134 0.5162 -0.1107 0.036 Uiso 1 1 calc R U . . .
H11F H 0.5701 0.5337 -0.2139 0.036 Uiso 1 1 calc R U . . .
C9 C 0.41878(15) 0.59502(11) 0.33393(17) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.38717(13) 0.65435(10) 0.37433(15) 0.0179(4) Uani 1 1 d . . . . .
H7 H 0.3302 0.6610 0.3450 0.021 Uiso 1 1 calc R U . . .
C12' C 0.71733(14) 0.57730(10) -0.19976(16) 0.0213(5) Uani 1 1 d . . . . .
H12D H 0.6970 0.5665 -0.2650 0.032 Uiso 1 1 calc R U . . .
H12E H 0.7394 0.5395 -0.1662 0.032 Uiso 1 1 calc R U . . .
H12F H 0.7592 0.6093 -0.1970 0.032 Uiso 1 1 calc R U . . .
C11 C 0.41000(15) 0.54735(11) 0.59684(18) 0.0273(5) Uani 1 1 d . . . . .
H11A H 0.4572 0.5638 0.5746 0.041 Uiso 1 1 calc R U . . .
H11B H 0.3839 0.5157 0.5529 0.041 Uiso 1 1 calc R U . . .
H11C H 0.4262 0.5280 0.6583 0.041 Uiso 1 1 calc R U . . .
C13' C 0.60767(14) 0.65737(11) -0.21340(16) 0.0219(5) Uani 1 1 d . . . . .
H13D H 0.5825 0.6413 -0.2745 0.033 Uiso 1 1 calc R U . . .
H13E H 0.6472 0.6896 -0.2216 0.033 Uiso 1 1 calc R U . . .
H13F H 0.5669 0.6759 -0.1817 0.033 Uiso 1 1 calc R U . . .
C8 C 0.43572(14) 0.71241(11) 0.35854(17) 0.0234(5) Uani 1 1 d . . . . .
C14' C 0.78112(13) 0.85373(10) -0.02306(16) 0.0194(4) Uani 1 1 d . . . . .
C10 C 0.35139(13) 0.60166(10) 0.60425(16) 0.0204(4) Uani 1 1 d . . . . .
C15' C 0.71317(15) 0.87754(11) -0.0977(2) 0.0327(6) Uani 1 1 d . . . . .
H15D H 0.7171 0.8579 -0.1576 0.049 Uiso 1 1 calc R U . . .
H15E H 0.7171 0.9234 -0.1032 0.049 Uiso 1 1 calc R U . . .
H15F H 0.6618 0.8666 -0.0800 0.049 Uiso 1 1 calc R U . . .
C6' C 0.68134(12) 0.62342(9) -0.05276(15) 0.0153(4) Uani 1 1 d . . . . .
H6' H 0.7063 0.5859 -0.0178 0.018 Uiso 1 1 calc R U . . .
C16' C 0.86087(14) 0.87712(11) -0.04536(18) 0.0253(5) Uani 1 1 d . . . . .
H16D H 0.9046 0.8612 0.0016 0.038 Uiso 1 1 calc R U . . .
H16E H 0.8616 0.9233 -0.0449 0.038 Uiso 1 1 calc R U . . .
H16F H 0.8675 0.8619 -0.1071 0.038 Uiso 1 1 calc R U . . .
C7' C 0.61963(13) 0.63994(10) 0.08393(15) 0.0197(4) Uani 1 1 d . . . . .
H7' H 0.6769 0.6460 0.1125 0.024 Uiso 1 1 calc R U . . .
C17' C 0.7707(2) 0.87776(12) 0.0737(2) 0.0378(7) Uani 1 1 d . . . . .
H17D H 0.7196 0.8630 0.0880 0.057 Uiso 1 1 calc R U . . .
H17E H 0.7716 0.9239 0.0742 0.057 Uiso 1 1 calc R U . . .
H17F H 0.8143 0.8617 0.1208 0.057 Uiso 1 1 calc R U . . .
C8' C 0.57037(14) 0.69455(12) 0.11147(16) 0.0237(5) Uani 1 1 d . . . . .
C18' C 0.87189(13) 0.62399(10) 0.06334(15) 0.0178(4) Uani 1 1 d . . . . .
C9' C 0.59075(16) 0.57624(12) 0.11418(18) 0.0288(5) Uani 1 1 d . . . . .
C19' C 0.95570(14) 0.64871(12) 0.10077(18) 0.0280(5) Uani 1 1 d . . . . .
H19D H 0.9775 0.6690 0.0502 0.042 Uiso 1 1 calc R U . . .
H19E H 0.9902 0.6136 0.1258 0.042 Uiso 1 1 calc R U . . .
H19F H 0.9531 0.6794 0.1504 0.042 Uiso 1 1 calc R U . . .
C10' C 0.64909(13) 0.60316(10) -0.15463(15) 0.0183(4) Uani 1 1 d . . . . .
C20' C 0.83624(15) 0.59749(12) 0.14564(16) 0.0263(5) Uani 1 1 d . . . . .
H20D H 0.8290 0.6318 0.1884 0.039 Uiso 1 1 calc R U . . .
H20E H 0.8725 0.5659 0.1787 0.039 Uiso 1 1 calc R U . . .
H20F H 0.7845 0.5779 0.1221 0.039 Uiso 1 1 calc R U . . .
C6 C 0.32136(12) 0.62583(10) 0.50414(15) 0.0167(4) Uani 1 1 d . . . . .
H6 H 0.2986 0.5894 0.4648 0.020 Uiso 1 1 calc R U . . .
C12 C 0.28169(14) 0.57587(11) 0.64680(17) 0.0239(5) Uani 1 1 d . . . . .
H12A H 0.2421 0.6092 0.6483 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3014 0.5612 0.7104 0.036 Uiso 1 1 calc R U . . .
H12C H 0.2569 0.5406 0.6090 0.036 Uiso 1 1 calc R U . . .
C1 C 0.26208(13) 0.68023(10) 0.48756(14) 0.0162(4) Uani 1 1 d . . . . .
C13 C 0.39422(14) 0.65323(11) 0.66671(17) 0.0245(5) Uani 1 1 d . . . . .
H13A H 0.4359 0.6720 0.6367 0.037 Uiso 1 1 calc R U . . .
H13B H 0.4185 0.6350 0.7268 0.037 Uiso 1 1 calc R U . . .
H13C H 0.3558 0.6858 0.6768 0.037 Uiso 1 1 calc R U . . .
C1' C 0.73953(12) 0.67823(9) -0.03458(14) 0.0145(4) Uani 1 1 d . . . . .
C14 C 0.21725(14) 0.85509(10) 0.48176(16) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.28467(12) 0.74385(10) 0.51094(15) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.3347 0.7570 0.5451 0.019 Uiso 1 1 calc R U . . .
C15 C 0.28403(15) 0.87914(11) 0.55743(19) 0.0298(5) Uani 1 1 d . . . . .
H15A H 0.2801 0.8588 0.6168 0.045 Uiso 1 1 calc R U . . .
H15B H 0.2790 0.9248 0.5638 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3358 0.8693 0.5402 0.045 Uiso 1 1 calc R U . . .
C2' C 0.71566(13) 0.74210(9) -0.05488(14) 0.0154(4) Uani 1 1 d . . . . .
H2' H 0.6651 0.7552 -0.0877 0.018 Uiso 1 1 calc R U . . .
C16 C 0.13639(14) 0.87612(11) 0.50380(19) 0.0276(5) Uani 1 1 d . . . . .
H16A H 0.0936 0.8602 0.4557 0.041 Uiso 1 1 calc R U . . .
H16B H 0.1342 0.9222 0.5051 0.041 Uiso 1 1 calc R U . . .
H16C H 0.1297 0.8595 0.5647 0.041 Uiso 1 1 calc R U . . .
C3 C 0.21996(13) 0.78437(10) 0.47471(15) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.22839(19) 0.88138(12) 0.38619(19) 0.0359(6) Uani 1 1 d . . . . .
H17B H 0.2261 0.9275 0.3875 0.054 Uiso 1 1 calc R U . . .
H17C H 0.1858 0.8654 0.3378 0.054 Uiso 1 1 calc R U . . .
H17A H 0.2803 0.8680 0.3725 0.054 Uiso 1 1 calc R U . . .
C3' C 0.77975(13) 0.78278(10) -0.01809(14) 0.0157(4) Uani 1 1 d . . . . .
C18 C 0.13157(13) 0.62625(10) 0.38472(15) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.15682(13) 0.74463(10) 0.42562(14) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.1067 0.7593 0.3939 0.020 Uiso 1 1 calc R U . . .
C19 C 0.04705(14) 0.64985(12) 0.34693(18) 0.0276(5) Uani 1 1 d . . . . .
H19A H 0.0236 0.6677 0.3981 0.041 Uiso 1 1 calc R U . . .
H19B H 0.0141 0.6146 0.3189 0.041 Uiso 1 1 calc R U . . .
H19C H 0.0494 0.6823 0.2997 0.041 Uiso 1 1 calc R U . . .
C4' C 0.84396(13) 0.74289(10) 0.02787(14) 0.0159(4) Uani 1 1 d . . . . .
H4' H 0.8943 0.7576 0.0588 0.019 Uiso 1 1 calc R U . . .
C20 C 0.16964(16) 0.60310(12) 0.30218(17) 0.0291(5) Uani 1 1 d . . . . .
H20A H 0.1761 0.6387 0.2614 0.044 Uiso 1 1 calc R U . . .
H20B H 0.1351 0.5713 0.2669 0.044 Uiso 1 1 calc R U . . .
H20C H 0.2220 0.5845 0.3258 0.044 Uiso 1 1 calc R U . . .
C5 C 0.18135(12) 0.68066(10) 0.43213(14) 0.0160(4) Uani 1 1 d . . . . .
C21' C 0.87800(15) 0.57123(11) -0.00658(17) 0.0243(5) Uani 1 1 d . . . . .
H21D H 0.8253 0.5521 -0.0261 0.036 Uiso 1 1 calc R U . . .
H21E H 0.9156 0.5392 0.0227 0.036 Uiso 1 1 calc R U . . .
H21F H 0.8970 0.5886 -0.0611 0.036 Uiso 1 1 calc R U . . .
C5' C 0.82061(12) 0.67874(10) 0.01996(14) 0.0152(4) Uani 1 1 d . . . . .
C21 C 0.12591(15) 0.57140(11) 0.45129(17) 0.0243(5) Uani 1 1 d . . . . .
H21A H 0.1790 0.5530 0.4709 0.036 Uiso 1 1 calc R U . . .
H21B H 0.0896 0.5393 0.4195 0.036 Uiso 1 1 calc R U . . .
H21C H 0.1055 0.5868 0.5061 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 Cl2 2.3054(5) . ?
Rh1 Cl1 2.3195(6) . ?
Rh1 C1 2.142(2) . ?
Rh1 C2 2.138(2) . ?
Rh1 C3 2.121(2) . ?
Rh1 C4 2.130(2) . ?
Rh1 C5 2.170(2) . ?
Rh2 Cl1' 2.3173(6) . ?
Rh2 Cl2' 2.3076(5) . ?
Rh2 C1' 2.1449(19) . ?
Rh2 C2' 2.141(2) . ?
Rh2 C3' 2.124(2) . ?
Rh2 C4' 2.123(2) . ?
Rh2 C5' 2.177(2) . ?
Cl1S C1S 1.748(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S Cl2S 1.746(3) . ?
C1S Cl3 1.701(7) . ?
F5 C9 1.326(3) . ?
F3' C8' 1.334(3) . ?
F4' C9' 1.330(3) . ?
F6 C9 1.339(3) . ?
F4 C9 1.327(3) . ?
F2' C8' 1.335(3) . ?
F3 C8 1.330(3) . ?
F5' C9' 1.325(3) . ?
F1 C8 1.338(3) . ?
F6' C9' 1.338(3) . ?
F1' C8' 1.333(3) . ?
F2 C8 1.331(3) . ?
O1 C7 1.402(3) . ?
O1 C6 1.451(2) . ?
O2 C6' 1.449(2) . ?
O2 C7' 1.407(3) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C11' C10' 1.536(3) . ?
C9 C7 1.527(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.523(3) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C12' C10' 1.531(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.540(3) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C13' C10' 1.532(3) . ?
C14' C15' 1.530(3) . ?
C14' C16' 1.531(3) . ?
C14' C17' 1.538(3) . ?
C14' C3' 1.509(3) . ?
C10 C6 1.547(3) . ?
C10 C12 1.531(3) . ?
C10 C13 1.526(3) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C6' H6' 1.0000 . ?
C6' C10' 1.552(3) . ?
C6' C1' 1.521(3) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C7' H7' 1.0000 . ?
C7' C8' 1.525(3) . ?
C7' C9' 1.530(3) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C19' 1.529(3) . ?
C18' C20' 1.540(3) . ?
C18' C21' 1.530(3) . ?
C18' C5' 1.524(3) . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C6 H6 1.0000 . ?
C6 C1 1.525(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 C2 1.430(3) . ?
C1 C5 1.468(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1' C2' 1.432(3) . ?
C1' C5' 1.468(3) . ?
C14 C15 1.528(3) . ?
C14 C16 1.532(3) . ?
C14 C3 1.507(3) . ?
C14 C17 1.542(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2' H2' 0.9500 . ?
C2' C3' 1.422(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 C4 1.454(3) . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C3' C4' 1.452(3) . ?
C18 C19 1.533(3) . ?
C18 C20 1.541(3) . ?
C18 C5 1.526(3) . ?
C18 C21 1.529(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4' H4' 0.9500 . ?
C4' C5' 1.418(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
Cl2 Rh1 Cl1 90.15(2) . . ?
C1 Rh1 Cl2 137.88(6) . . ?
C1 Rh1 Cl1 119.65(6) . . ?
C1 Rh1 C5 39.81(8) . . ?
C2 Rh1 Cl2 169.47(6) . . ?
C2 Rh1 Cl1 99.39(6) . . ?
C2 Rh1 C1 39.04(8) . . ?
C2 Rh1 C5 66.05(8) . . ?
C3 Rh1 Cl2 132.50(6) . . ?
C3 Rh1 Cl1 112.33(6) . . ?
C3 Rh1 C1 66.03(8) . . ?
C3 Rh1 C2 39.10(8) . . ?
C3 Rh1 C4 40.00(8) . . ?
C3 Rh1 C5 66.44(8) . . ?
C4 Rh1 Cl2 103.87(6) . . ?
C4 Rh1 Cl1 150.35(6) . . ?
C4 Rh1 C1 65.47(8) . . ?
C4 Rh1 C2 65.60(8) . . ?
C4 Rh1 C5 38.54(8) . . ?
C5 Rh1 Cl2 105.83(6) . . ?
C5 Rh1 Cl1 159.20(6) . . ?
Cl2' Rh2 Cl1' 89.39(2) . . ?
C1' Rh2 Cl1' 121.71(6) . . ?
C1' Rh2 Cl2' 136.22(6) . . ?
C1' Rh2 C5' 39.71(8) . . ?
C2' Rh2 Cl1' 100.25(6) . . ?
C2' Rh2 Cl2' 170.00(6) . . ?
C2' Rh2 C1' 39.04(7) . . ?
C2' Rh2 C5' 65.89(8) . . ?
C3' Rh2 Cl1' 111.43(6) . . ?
C3' Rh2 Cl2' 134.43(6) . . ?
C3' Rh2 C1' 65.95(7) . . ?
C3' Rh2 C2' 38.94(8) . . ?
C3' Rh2 C5' 66.33(8) . . ?
C4' Rh2 Cl1' 148.72(6) . . ?
C4' Rh2 Cl2' 104.84(6) . . ?
C4' Rh2 C1' 65.37(8) . . ?
C4' Rh2 C2' 65.42(8) . . ?
C4' Rh2 C3' 39.97(8) . . ?
C4' Rh2 C5' 38.49(8) . . ?
C5' Rh2 Cl1' 161.33(6) . . ?
C5' Rh2 Cl2' 105.27(6) . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
Cl1S C1S H1SC 105.9 . . ?
Cl1S C1S H1SD 105.9 . . ?
H1SA C1S H1SB 108.1 . . ?
H1SC C1S H1SD 106.3 . . ?
Cl2S C1S Cl1S 110.26(15) . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
Cl3 C1S Cl1S 125.5(3) . . ?
Cl3 C1S H1SC 105.9 . . ?
Cl3 C1S H1SD 105.9 . . ?
C7 O1 C6 117.12(16) . . ?
C7' O2 C6' 116.71(16) . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
F5 C9 F6 106.8(2) . . ?
F5 C9 F4 107.69(19) . . ?
F5 C9 C7 112.6(2) . . ?
F6 C9 C7 109.80(18) . . ?
F4 C9 F6 107.5(2) . . ?
F4 C9 C7 112.2(2) . . ?
O1 C7 C9 109.49(18) . . ?
O1 C7 H7 109.4 . . ?
O1 C7 C8 107.15(18) . . ?
C9 C7 H7 109.4 . . ?
C8 C7 C9 111.95(18) . . ?
C8 C7 H7 109.4 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C10' C13' H13D 109.5 . . ?
C10' C13' H13E 109.5 . . ?
C10' C13' H13F 109.5 . . ?
F3 C8 F1 107.65(18) . . ?
F3 C8 F2 107.82(19) . . ?
F3 C8 C7 111.3(2) . . ?
F1 C8 C7 112.23(19) . . ?
F2 C8 F1 107.15(19) . . ?
F2 C8 C7 110.53(18) . . ?
C15' C14' C16' 109.31(19) . . ?
C15' C14' C17' 110.5(2) . . ?
C16' C14' C17' 109.4(2) . . ?
C3' C14' C15' 110.38(19) . . ?
C3' C14' C16' 110.83(18) . . ?
C3' C14' C17' 106.40(18) . . ?
C11 C10 C6 107.16(18) . . ?
C12 C10 C11 108.43(18) . . ?
C12 C10 C6 110.32(18) . . ?
C13 C10 C11 109.32(19) . . ?
C13 C10 C6 111.71(18) . . ?
C13 C10 C12 109.81(19) . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O2 C6' H6' 108.3 . . ?
O2 C6' C10' 105.67(16) . . ?
O2 C6' C1' 106.28(16) . . ?
C10' C6' H6' 108.3 . . ?
C1' C6' H6' 108.3 . . ?
C1' C6' C10' 119.40(17) . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O2 C7' H7' 109.5 . . ?
O2 C7' C8' 106.78(18) . . ?
O2 C7' C9' 109.40(18) . . ?
C8' C7' H7' 109.5 . . ?
C8' C7' C9' 112.25(19) . . ?
C9' C7' H7' 109.5 . . ?
C14' C17' H17D 109.5 . . ?
C14' C17' H17E 109.5 . . ?
C14' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
F3' C8' F2' 107.81(19) . . ?
F3' C8' C7' 110.6(2) . . ?
F2' C8' C7' 110.24(18) . . ?
F1' C8' F3' 107.92(18) . . ?
F1' C8' F2' 107.1(2) . . ?
F1' C8' C7' 112.97(19) . . ?
C19' C18' C20' 108.42(19) . . ?
C19' C18' C21' 108.83(19) . . ?
C21' C18' C20' 109.37(18) . . ?
C5' C18' C19' 108.53(18) . . ?
C5' C18' C20' 109.12(18) . . ?
C5' C18' C21' 112.49(18) . . ?
F4' C9' F6' 107.3(2) . . ?
F4' C9' C7' 111.9(2) . . ?
F5' C9' F4' 107.8(2) . . ?
F5' C9' F6' 107.2(2) . . ?
F5' C9' C7' 112.6(2) . . ?
F6' C9' C7' 109.91(19) . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C11' C10' C6' 107.42(17) . . ?
C12' C10' C11' 108.46(18) . . ?
C12' C10' C13' 109.84(18) . . ?
C12' C10' C6' 109.92(18) . . ?
C13' C10' C11' 108.83(19) . . ?
C13' C10' C6' 112.26(17) . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O1 C6 C10 105.09(17) . . ?
O1 C6 H6 108.4 . . ?
O1 C6 C1 105.91(16) . . ?
C10 C6 H6 108.4 . . ?
C1 C6 C10 120.17(17) . . ?
C1 C6 H6 108.4 . . ?
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 . . ?
C6 C1 Rh1 132.95(15) . . ?
C2 C1 Rh1 70.32(11) . . ?
C2 C1 C6 122.34(19) . . ?
C2 C1 C5 108.22(18) . . ?
C5 C1 Rh1 71.15(11) . . ?
C5 C1 C6 128.47(18) . . ?
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 . . ?
C6' C1' Rh2 132.75(14) . . ?
C2' C1' Rh2 70.33(11) . . ?
C2' C1' C6' 122.41(18) . . ?
C2' C1' C5' 108.12(18) . . ?
C5' C1' Rh2 71.32(11) . . ?
C5' C1' C6' 128.48(18) . . ?
C15 C14 C16 109.5(2) . . ?
C15 C14 C17 109.8(2) . . ?
C16 C14 C17 109.8(2) . . ?
C3 C14 C15 110.78(19) . . ?
C3 C14 C16 110.13(18) . . ?
C3 C14 C17 106.84(19) . . ?
Rh1 C2 H2 125.6 . . ?
C1 C2 Rh1 70.64(11) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 Rh1 69.81(11) . . ?
C3 C2 C1 108.89(19) . . ?
C3 C2 H2 125.6 . . ?
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 . . ?
Rh2 C2' H2' 125.6 . . ?
C1' C2' Rh2 70.63(11) . . ?
C1' C2' H2' 125.5 . . ?
C3' C2' Rh2 69.90(11) . . ?
C3' C2' C1' 109.04(19) . . ?
C3' C2' H2' 125.5 . . ?
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 C3 Rh1 125.38(15) . . ?
C2 C3 Rh1 71.09(12) . . ?
C2 C3 C14 127.4(2) . . ?
C2 C3 C4 106.84(18) . . ?
C4 C3 Rh1 70.33(11) . . ?
C4 C3 C14 125.72(19) . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
C14' C3' Rh2 124.95(14) . . ?
C2' C3' Rh2 71.16(11) . . ?
C2' C3' C14' 127.3(2) . . ?
C2' C3' C4' 106.64(18) . . ?
C4' C3' Rh2 69.98(11) . . ?
C4' C3' C14' 126.04(19) . . ?
C19 C18 C20 108.6(2) . . ?
C5 C18 C19 109.15(18) . . ?
C5 C18 C20 108.64(18) . . ?
C5 C18 C21 112.37(18) . . ?
C21 C18 C19 108.61(19) . . ?
C21 C18 C20 109.42(19) . . ?
Rh1 C4 H4 124.5 . . ?
C3 C4 Rh1 69.67(12) . . ?
C3 C4 H4 125.1 . . ?
C5 C4 Rh1 72.29(12) . . ?
C5 C4 C3 109.82(19) . . ?
C5 C4 H4 125.1 . . ?
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 . . ?
Rh2 C4' H4' 123.8 . . ?
C3' C4' Rh2 70.06(11) . . ?
C3' C4' H4' 124.9 . . ?
C5' C4' Rh2 72.81(12) . . ?
C5' C4' C3' 110.20(19) . . ?
C5' C4' H4' 124.9 . . ?
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 . . ?
C1 C5 Rh1 69.04(11) . . ?
C1 C5 C18 129.63(19) . . ?
C18 C5 Rh1 128.60(14) . . ?
C4 C5 Rh1 69.17(12) . . ?
C4 C5 C1 106.20(18) . . ?
C4 C5 C18 124.11(19) . . ?
C18' C21' H21D 109.5 . . ?
C18' C21' H21E 109.5 . . ?
C18' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18' C5' Rh2 127.91(14) . . ?
C1' C5' Rh2 68.96(11) . . ?
C1' C5' C18' 129.48(18) . . ?
C4' C5' Rh2 68.70(11) . . ?
C4' C5' C18' 124.54(19) . . ?
C4' C5' C1' 105.96(18) . . ?
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_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 -59.54(14) . . . . ?
Rh1 C1 C5 C18 -123.4(2) . . . . ?
Rh1 C1 C5 C4 59.48(14) . . . . ?
Rh1 C2 C3 C14 120.6(2) . . . . ?
Rh1 C2 C3 C4 -61.62(14) . . . . ?
Rh1 C3 C4 C5 -61.42(14) . . . . ?
Rh1 C4 C5 C1 -59.40(13) . . . . ?
Rh1 C4 C5 C18 123.26(19) . . . . ?
Rh2 C1' C2' C3' -59.56(14) . . . . ?
Rh2 C1' C5' C18' -122.4(2) . . . . ?
Rh2 C1' C5' C4' 59.02(13) . . . . ?
Rh2 C2' C3' C14' 120.1(2) . . . . ?
Rh2 C2' C3' C4' -61.34(13) . . . . ?
Rh2 C3' C4' C5' -62.07(14) . . . . ?
Rh2 C4' C5' C18' 122.16(19) . . . . ?
Rh2 C4' C5' C1' -59.19(13) . . . . ?
F5 C9 C7 O1 -60.0(2) . . . . ?
F5 C9 C7 C8 58.7(3) . . . . ?
F6 C9 C7 O1 58.8(2) . . . . ?
F6 C9 C7 C8 177.5(2) . . . . ?
F4 C9 C7 O1 178.30(18) . . . . ?
F4 C9 C7 C8 -63.0(3) . . . . ?
O1 C7 C8 F3 176.96(17) . . . . ?
O1 C7 C8 F1 56.3(2) . . . . ?
O1 C7 C8 F2 -63.3(2) . . . . ?
O1 C6 C1 Rh1 -138.00(17) . . . . ?
O1 C6 C1 C2 -45.4(2) . . . . ?
O1 C6 C1 C5 121.9(2) . . . . ?
O2 C6' C10' C11' -57.0(2) . . . . ?
O2 C6' C10' C12' -174.79(16) . . . . ?
O2 C6' C10' C13' 62.6(2) . . . . ?
O2 C6' C1' Rh2 -140.65(16) . . . . ?
O2 C6' C1' C2' -48.1(2) . . . . ?
O2 C6' C1' C5' 119.1(2) . . . . ?
O2 C7' C8' F3' -179.29(17) . . . . ?
O2 C7' C8' F2' -60.2(2) . . . . ?
O2 C7' C8' F1' 59.7(2) . . . . ?
O2 C7' C9' F4' -179.8(2) . . . . ?
O2 C7' C9' F5' -58.3(3) . . . . ?
O2 C7' C9' F6' 61.2(3) . . . . ?
C9 C7 C8 F3 56.9(3) . . . . ?
C9 C7 C8 F1 -63.8(3) . . . . ?
C9 C7 C8 F2 176.66(19) . . . . ?
C7 O1 C6 C10 161.61(16) . . . . ?
C7 O1 C6 C1 -70.2(2) . . . . ?
C11 C10 C6 O1 -60.8(2) . . . . ?
C11 C10 C6 C1 -179.82(19) . . . . ?
C14' C3' C4' Rh2 -119.3(2) . . . . ?
C14' C3' C4' C5' 178.67(19) . . . . ?
C10 C6 C1 Rh1 -19.4(3) . . . . ?
C10 C6 C1 C2 73.2(3) . . . . ?
C10 C6 C1 C5 -119.5(2) . . . . ?
C15' C14' C3' Rh2 75.5(2) . . . . ?
C15' C14' C3' C2' -16.7(3) . . . . ?
C15' C14' C3' C4' 165.0(2) . . . . ?
C6' O2 C7' C8' 144.59(17) . . . . ?
C6' O2 C7' C9' -93.7(2) . . . . ?
C6' C1' C2' Rh2 -128.82(18) . . . . ?
C6' C1' C2' C3' 171.62(18) . . . . ?
C6' C1' C5' Rh2 130.3(2) . . . . ?
C6' C1' C5' C18' 7.9(3) . . . . ?
C6' C1' C5' C4' -170.70(19) . . . . ?
C16' C14' C3' Rh2 -45.8(3) . . . . ?
C16' C14' C3' C2' -137.9(2) . . . . ?
C16' C14' C3' C4' 43.8(3) . . . . ?
C7' O2 C6' C10' 157.75(17) . . . . ?
C7' O2 C6' C1' -74.4(2) . . . . ?
C17' C14' C3' Rh2 -164.66(18) . . . . ?
C17' C14' C3' C2' 103.2(3) . . . . ?
C17' C14' C3' C4' -75.1(3) . . . . ?
C8' C7' C9' F4' -61.5(3) . . . . ?
C8' C7' C9' F5' 60.1(3) . . . . ?
C8' C7' C9' F6' 179.5(2) . . . . ?
C9' C7' C8' F3' 60.8(3) . . . . ?
C9' C7' C8' F2' 179.94(19) . . . . ?
C9' C7' C8' F1' -60.2(3) . . . . ?
C19' C18' C5' Rh2 79.0(2) . . . . ?
C19' C18' C5' C1' 172.0(2) . . . . ?
C19' C18' C5' C4' -9.7(3) . . . . ?
C10' C6' C1' Rh2 -21.5(3) . . . . ?
C10' C6' C1' C2' 71.0(3) . . . . ?
C10' C6' C1' C5' -121.7(2) . . . . ?
C20' C18' C5' Rh2 -163.02(16) . . . . ?
C20' C18' C5' C1' -70.0(3) . . . . ?
C20' C18' C5' C4' 108.3(2) . . . . ?
C6 O1 C7 C9 -95.8(2) . . . . ?
C6 O1 C7 C8 142.58(17) . . . . ?
C6 C1 C2 Rh1 -129.05(19) . . . . ?
C6 C1 C2 C3 171.41(18) . . . . ?
C6 C1 C5 Rh1 130.4(2) . . . . ?
C6 C1 C5 C18 7.0(3) . . . . ?
C6 C1 C5 C4 -170.11(19) . . . . ?
C12 C10 C6 O1 -178.64(17) . . . . ?
C12 C10 C6 C1 62.3(2) . . . . ?
C1 C2 C3 Rh1 60.05(14) . . . . ?
C1 C2 C3 C14 -179.4(2) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C13 C10 C6 O1 58.9(2) . . . . ?
C13 C10 C6 C1 -60.1(3) . . . . ?
C1' C6' C10' C11' -176.46(18) . . . . ?
C1' C6' C10' C12' 65.7(2) . . . . ?
C1' C6' C10' C13' -56.8(2) . . . . ?
C1' C2' C3' Rh2 60.01(14) . . . . ?
C1' C2' C3' C14' -179.93(19) . . . . ?
C1' C2' C3' C4' -1.3(2) . . . . ?
C14 C3 C4 Rh1 -120.0(2) . . . . ?
C14 C3 C4 C5 178.56(19) . . . . ?
C2 C1 C5 Rh1 -60.86(14) . . . . ?
C2 C1 C5 C18 175.8(2) . . . . ?
C2 C1 C5 C4 -1.4(2) . . . . ?
C2 C3 C4 Rh1 62.11(14) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C15 C14 C3 Rh1 75.8(2) . . . . ?
C15 C14 C3 C2 -16.6(3) . . . . ?
C15 C14 C3 C4 166.0(2) . . . . ?
C2' C1' C5' Rh2 -61.02(13) . . . . ?
C2' C1' C5' C18' 176.56(19) . . . . ?
C2' C1' C5' C4' -2.0(2) . . . . ?
C2' C3' C4' Rh2 62.12(13) . . . . ?
C2' C3' C4' C5' 0.1(2) . . . . ?
C16 C14 C3 Rh1 -45.5(3) . . . . ?
C16 C14 C3 C2 -137.9(2) . . . . ?
C16 C14 C3 C4 44.6(3) . . . . ?
C3 C4 C5 Rh1 59.81(14) . . . . ?
C3 C4 C5 C1 0.4(2) . . . . ?
C3 C4 C5 C18 -176.93(18) . . . . ?
C17 C14 C3 Rh1 -164.63(17) . . . . ?
C17 C14 C3 C2 102.9(3) . . . . ?
C17 C14 C3 C4 -74.5(3) . . . . ?
C3' C4' C5' Rh2 60.38(14) . . . . ?
C3' C4' C5' C18' -177.46(18) . . . . ?
C3' C4' C5' C1' 1.2(2) . . . . ?
C19 C18 C5 Rh1 78.5(2) . . . . ?
C19 C18 C5 C1 172.3(2) . . . . ?
C19 C18 C5 C4 -11.0(3) . . . . ?
C20 C18 C5 Rh1 -163.30(17) . . . . ?
C20 C18 C5 C1 -69.5(3) . . . . ?
C20 C18 C5 C4 107.2(2) . . . . ?
C5 C1 C2 Rh1 61.38(14) . . . . ?
C5 C1 C2 C3 1.8(2) . . . . ?
C21' C18' C5' Rh2 -41.4(3) . . . . ?
C21' C18' C5' C1' 51.5(3) . . . . ?
C21' C18' C5' C4' -130.1(2) . . . . ?
C5' C1' C2' Rh2 61.65(13) . . . . ?
C5' C1' C2' C3' 2.1(2) . . . . ?
C21 C18 C5 Rh1 -42.1(3) . . . . ?
C21 C18 C5 C1 51.7(3) . . . . ?
C21 C18 C5 C4 -131.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fulvene-InBr4
_database_code_depnum_ccdc_archive 'CCDC 2288537'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_vrf_PLAT082_fulvene-InBr4       
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The best available crystal was a thin plate suffering from 
a severe disorder.
;
_vrf_PLAT084_fulvene-InBr4       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: The best available crystal was a thin plate suffering from 
a severe disorder.
;
_vrf_PLAT234_fulvene-InBr4       
;
PROBLEM: Large Hirshfeld Difference C11      --C12      .       0.26 Ang.  
RESPONSE: The best available crystal was a thin plate suffering from 
a severe disorder.
;
_vrf_PLAT342_fulvene-InBr4       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05083 Ang.  
RESPONSE: The best available crystal was a thin plate suffering from 
a severe disorder.
;
_vrf_PLAT971_fulvene-InBr4       
;
PROBLEM: Check Calcd Resid. Dens.  1.00Ang From Rh1             3.11 eA-3  
RESPONSE: The best available crystal was a thin plate suffering from 
a severe disorder.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 In, C26 H42 Rh'
_chemical_formula_sum            'C26 H42 Br4 In Rh'
_chemical_formula_weight         891.96
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.871(3)
_cell_length_b                   12.1783(17)
_cell_length_c                   16.655(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.520(10)
_cell_angle_gamma                90
_cell_volume                     3069.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    6.508
_exptl_absorpt_correction_T_max  0.0327
_exptl_absorpt_correction_T_min  0.0073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.2232.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21908
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3403
_reflns_number_total             5398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.710
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.343
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.1583
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+372.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3806
_refine_ls_wR_factor_ref         0.4089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14'-C12
 2.2 with sigma of 0.02
 C13'-C12
 2.2 with sigma of 0.02
 C11-C14 \\sim C14'-C11
 with sigma of 0.02
 C11-C13 \\sim C13'-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C20) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(In1') = Uanis(In1)
Uanis(Rh1') = Uanis(Rh1)
4. Others
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 FVAR(1)
 Sof(In1')=1-FVAR(2)
 Sof(In1)=FVAR(2)
 Sof(Rh1')=1-FVAR(3)
 Sof(Rh1)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C23(H23), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B)
5.c Me refined with riding coordinates:
 C14'(H14D,H14E,H14F)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C13'(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.5101(3) 0.2594(3) 0.9091(3) 0.0635(11) Uani 1 1 d . . . . .
Br2 Br 0.6649(3) 0.3009(3) 0.7556(3) 0.0686(11) Uani 1 1 d . . . . .
Br3 Br 0.4125(3) 0.4317(3) 0.6953(3) 0.0729(12) Uani 1 1 d . . . . .
Br4 Br 0.4568(3) 0.0990(3) 0.6864(3) 0.0653(11) Uani 1 1 d . . . . .
In1 In 0.5091(2) 0.27439(19) 0.7609(2) 0.0479(10) Uani 0.962(10) 1 d . . P A 1
In1' In 0.535(6) 0.268(5) 0.730(6) 0.0479(10) Uani 0.038(10) 1 d . . P A 2
Rh1 Rh 0.2789(2) 0.8122(2) 0.5163(2) 0.0466(9) Uani 0.947(6) 1 d . . P J .
C1 C 0.354(2) 0.707(3) 0.6239(18) 0.048(8) Uani 1 1 d . . . . .
C2 C 0.2665(19) 0.663(2) 0.5783(19) 0.039(7) Uani 1 1 d . U . . .
H2 H 0.2191 0.6555 0.6017 0.047 Uiso 1 1 calc R U . B 2
C3 C 0.263(2) 0.638(3) 0.507(2) 0.053(8) Uani 1 1 d . U . . .
C4 C 0.343(2) 0.651(3) 0.488(2) 0.055(8) Uani 1 1 d . U . . .
H4 H 0.3554 0.6273 0.4387 0.066 Uiso 1 1 calc R U . J .
C5 C 0.405(2) 0.708(3) 0.559(2) 0.057(9) Uani 1 1 d . . . . .
C6 C 0.381(3) 0.767(3) 0.695(2) 0.068(11) Uani 1 1 d . . . . .
H6 H 0.4322 0.8105 0.7019 0.081 Uiso 1 1 calc R U . . .
C7 C 0.341(2) 0.772(3) 0.762(2) 0.063(10) Uani 1 1 d . . . . .
C8 C 0.257(2) 0.720(2) 0.758(2) 0.056(9) Uani 1 1 d . . . . .
H8A H 0.2636 0.6405 0.7556 0.084 Uiso 1 1 calc R U . . .
H8B H 0.2120 0.7453 0.7067 0.084 Uiso 1 1 calc R U . . .
H8C H 0.2401 0.7406 0.8074 0.084 Uiso 1 1 calc R U . . .
C9 C 0.409(3) 0.734(4) 0.837(3) 0.077(12) Uani 1 1 d . . . . .
H9A H 0.3889 0.7430 0.8866 0.115 Uiso 1 1 calc R U . . .
H9B H 0.4632 0.7778 0.8444 0.115 Uiso 1 1 calc R U . . .
H9C H 0.4223 0.6566 0.8304 0.115 Uiso 1 1 calc R U . . .
C10 C 0.323(3) 0.901(3) 0.780(3) 0.078(12) Uani 1 1 d . . . . .
H10A H 0.2753 0.9294 0.7322 0.117 Uiso 1 1 calc R U . . .
H10B H 0.3770 0.9432 0.7855 0.117 Uiso 1 1 calc R U . . .
H10C H 0.3062 0.9064 0.8314 0.117 Uiso 1 1 calc R U . . .
C11 C 0.189(2) 0.552(3) 0.447(3) 0.067(11) Uani 1 1 d D . . . .
C12 C 0.102(3) 0.547(3) 0.474(2) 0.066(10) Uani 1 1 d D . . . .
H12A H 0.1113 0.5007 0.5236 0.099 Uiso 1 1 calc R U . . .
H12B H 0.0538 0.5163 0.4274 0.099 Uiso 1 1 calc R U . . .
H12C H 0.0859 0.6214 0.4863 0.099 Uiso 1 1 calc R U . . .
C15 C 0.499(2) 0.730(3) 0.569(2) 0.057(9) Uani 1 1 d . . . . .
C16 C 0.556(3) 0.654(3) 0.645(3) 0.085(14) Uani 1 1 d . . . . .
H16A H 0.5620 0.5808 0.6232 0.128 Uiso 1 1 calc R U . . .
H16B H 0.5272 0.6495 0.6888 0.128 Uiso 1 1 calc R U . . .
H16C H 0.6153 0.6867 0.6684 0.128 Uiso 1 1 calc R U . . .
C17 C 0.529(2) 0.847(3) 0.584(3) 0.068(11) Uani 1 1 d . . . . .
H17A H 0.5874 0.8497 0.6272 0.102 Uiso 1 1 calc R U . . .
H17B H 0.4869 0.8897 0.6039 0.102 Uiso 1 1 calc R U . . .
H17C H 0.5340 0.8790 0.5317 0.102 Uiso 1 1 calc R U . . .
C18 C 0.523(2) 0.691(3) 0.489(2) 0.063(9) Uani 1 1 d . . . . .
H18A H 0.5123 0.6119 0.4810 0.094 Uiso 1 1 calc R U . . .
H18B H 0.5850 0.7069 0.4955 0.094 Uiso 1 1 calc R U . . .
H18C H 0.4856 0.7301 0.4391 0.094 Uiso 1 1 calc R U . . .
C19 C 0.176(2) 0.914(2) 0.535(2) 0.050(8) Uani 1 1 d . . . . .
H19 H 0.1486 0.8846 0.5778 0.060 Uiso 1 1 calc R U . C 1
C20 C 0.140(2) 0.867(3) 0.452(2) 0.058(9) Uani 1 1 d . U . . .
H20 H 0.0940 0.8095 0.4480 0.069 Uiso 1 1 calc R U . D 1
C21 C 0.131(2) 0.925(3) 0.371(2) 0.065(11) Uani 1 1 d . . . . .
H21A H 0.1212 1.0044 0.3777 0.078 Uiso 1 1 calc R U . E 2
H21B H 0.0792 0.8958 0.3268 0.078 Uiso 1 1 calc R U . E 2
C22 C 0.214(2) 0.909(2) 0.345(2) 0.064(10) Uani 1 1 d . . . . .
H22A H 0.2086 0.8392 0.3132 0.077 Uiso 1 1 calc R U . F 2
H22B H 0.2180 0.9692 0.3064 0.077 Uiso 1 1 calc R U . F 2
C23 C 0.297(2) 0.906(3) 0.416(2) 0.059(9) Uani 1 1 d . . . . .
H23 H 0.3490 0.8813 0.3985 0.070 Uiso 1 1 calc R U . G 1
C24 C 0.320(2) 0.973(3) 0.485(2) 0.047(7) Uani 1 1 d . U . . .
H24 H 0.3851 0.9883 0.5088 0.056 Uiso 1 1 calc R U . H 1
C25 C 0.260(2) 1.066(2) 0.497(2) 0.065(11) Uani 1 1 d . . . . .
H25A H 0.2966 1.1287 0.5258 0.078 Uiso 1 1 calc R U . . .
H25B H 0.2234 1.0922 0.4408 0.078 Uiso 1 1 calc R U . . .
C26 C 0.200(3) 1.031(4) 0.547(3) 0.077(11) Uani 1 1 d . U . . .
H26A H 0.2297 1.0444 0.6077 0.092 Uiso 1 1 calc R U . . .
H26B H 0.1453 1.0755 0.5303 0.092 Uiso 1 1 calc R U . . .
C13 C 0.228(3) 0.435(3) 0.451(3) 0.058(12) Uani 0.78(5) 1 d D U P I 1
H13A H 0.2690 0.4322 0.4167 0.087 Uiso 0.78(5) 1 calc R U P I 1
H13B H 0.1803 0.3818 0.4282 0.087 Uiso 0.78(5) 1 calc R U P I 1
H13C H 0.2600 0.4159 0.5091 0.087 Uiso 0.78(5) 1 calc R U P I 1
C14 C 0.167(4) 0.590(4) 0.356(3) 0.062(13) Uani 0.78(5) 1 d D U P I 1
H14A H 0.1301 0.5346 0.3192 0.093 Uiso 0.78(5) 1 calc R U P I 1
H14B H 0.2213 0.6009 0.3415 0.093 Uiso 0.78(5) 1 calc R U P I 1
H14C H 0.1342 0.6595 0.3501 0.093 Uiso 0.78(5) 1 calc R U P I 1
Rh1' Rh 0.223(4) 0.810(4) 0.470(4) 0.0466(9) Uani 0.053(6) 1 d . . P J 2
C13' C 0.231(5) 0.467(11) 0.517(7) 0.058(12) Uani 0.22(5) 1 d D . P I 2
H13D H 0.2511 0.4024 0.4925 0.087 Uiso 0.22(5) 1 calc R U P I 2
H13E H 0.1876 0.4440 0.5448 0.087 Uiso 0.22(5) 1 calc R U P I 2
H13F H 0.2821 0.5003 0.5591 0.087 Uiso 0.22(5) 1 calc R U P I 2
C14' C 0.140(6) 0.610(15) 0.366(6) 0.062(13) Uani 0.22(5) 1 d D . P I 2
H14D H 0.1458 0.6894 0.3744 0.093 Uiso 0.22(5) 1 calc R U P I 2
H14E H 0.1653 0.5883 0.3213 0.093 Uiso 0.22(5) 1 calc R U P I 2
H14F H 0.0775 0.5893 0.3496 0.093 Uiso 0.22(5) 1 calc R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 In1 2.472(5) . ?
Br2 In1 2.522(5) . ?
Br2 In1' 2.02(9) . ?
Br3 In1 2.491(5) . ?
Br3 In1' 2.72(8) . ?
Br4 In1 2.483(4) . ?
Br4 In1' 2.40(7) . ?
Rh1 C1 2.24(3) . ?
Rh1 C2 2.13(3) . ?
Rh1 C3 2.14(4) . ?
Rh1 C4 2.32(4) . ?
Rh1 C5 2.29(3) . ?
Rh1 C19 2.15(3) . ?
Rh1 C20 2.25(4) . ?
Rh1 C23 2.11(4) . ?
Rh1 C24 2.18(3) . ?
Rh1 Rh1' 0.98(6) . ?
C1 C2 1.47(4) . ?
C1 C5 1.53(5) . ?
C1 C6 1.35(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.21(4) . ?
C2 Rh1' 2.49(6) . ?
C3 C4 1.42(5) . ?
C3 C11 1.66(5) . ?
C3 Rh1' 2.22(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.46(5) . ?
C5 C15 1.47(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.44(5) . ?
C7 C8 1.45(5) . ?
C7 C9 1.46(5) . ?
C7 C10 1.63(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.58(5) . ?
C11 C13 1.55(5) . ?
C11 C14 1.52(5) . ?
C11 C13' 1.55(5) . ?
C11 C14' 1.52(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 C16 1.60(5) . ?
C15 C17 1.50(5) . ?
C15 C18 1.58(5) . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.45(5) . ?
C19 C26 1.46(5) . ?
C19 Rh1' 1.95(6) . ?
C20 H20 1.0000 . ?
C20 C21 1.48(5) . ?
C20 Rh1' 1.44(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.52(5) . ?
C21 Rh1' 2.32(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.48(5) . ?
C22 Rh1' 2.38(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.37(5) . ?
C23 Rh1' 2.05(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.54(5) . ?
C24 Rh1' 2.48(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.51(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?

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
Br1 In1 Br2 109.44(17) . . ?
Br1 In1 Br3 108.3(2) . . ?
Br1 In1 Br4 109.63(17) . . ?
Br3 In1 Br2 111.50(18) . . ?
Br4 In1 Br2 106.07(19) . . ?
Br4 In1 Br3 111.92(17) . . ?
Br2 In1' Br3 121(3) . . ?
Br2 In1' Br4 129(4) . . ?
Br4 In1' Br3 107(3) . . ?
C1 Rh1 C4 60.9(11) . . ?
C1 Rh1 C5 39.4(12) . . ?
C1 Rh1 C20 140.1(13) . . ?
C2 Rh1 C1 39.3(12) . . ?
C2 Rh1 C3 32.9(11) . . ?
C2 Rh1 C4 59.2(12) . . ?
C2 Rh1 C5 65.1(12) . . ?
C2 Rh1 C19 103.7(12) . . ?
C2 Rh1 C20 105.4(12) . . ?
C2 Rh1 C24 164.0(12) . . ?
C3 Rh1 C1 60.7(12) . . ?
C3 Rh1 C4 36.8(12) . . ?
C3 Rh1 C5 63.3(13) . . ?
C3 Rh1 C19 120.2(12) . . ?
C3 Rh1 C20 100.6(13) . . ?
C3 Rh1 C24 156.2(12) . . ?
C5 Rh1 C4 36.8(12) . . ?
C19 Rh1 C1 117.5(12) . . ?
C19 Rh1 C4 156.6(12) . . ?
C19 Rh1 C5 154.7(13) . . ?
C19 Rh1 C20 38.4(12) . . ?
C19 Rh1 C24 79.2(12) . . ?
C20 Rh1 C4 125.9(13) . . ?
C20 Rh1 C5 162.5(13) . . ?
C23 Rh1 C1 140.9(14) . . ?
C23 Rh1 C2 154.1(12) . . ?
C23 Rh1 C3 121.5(13) . . ?
C23 Rh1 C4 97.2(13) . . ?
C23 Rh1 C5 103.2(14) . . ?
C23 Rh1 C19 95.4(14) . . ?
C23 Rh1 C20 79.0(14) . . ?
C23 Rh1 C24 37.3(12) . . ?
C24 Rh1 C1 125.3(12) . . ?
C24 Rh1 C4 121.9(12) . . ?
C24 Rh1 C5 105.7(12) . . ?
C24 Rh1 C20 86.7(13) . . ?
Rh1' Rh1 C1 139(3) . . ?
Rh1' Rh1 C2 99(3) . . ?
Rh1' Rh1 C3 82(3) . . ?
Rh1' Rh1 C4 100(3) . . ?
Rh1' Rh1 C5 137(3) . . ?
Rh1' Rh1 C19 65(3) . . ?
Rh1' Rh1 C20 27(3) . . ?
Rh1' Rh1 C23 73(3) . . ?
Rh1' Rh1 C24 96(3) . . ?
C2 C1 Rh1 66.3(15) . . ?
C2 C1 C5 105(2) . . ?
C5 C1 Rh1 72.2(17) . . ?
C6 C1 Rh1 110(2) . . ?
C6 C1 C2 130(3) . . ?
C6 C1 C5 122(3) . . ?
Rh1 C2 H2 118.8 . . ?
Rh1 C2 Rh1' 22.9(14) . . ?
C1 C2 Rh1 74.4(17) . . ?
C1 C2 H2 124.6 . . ?
C1 C2 Rh1' 97(2) . . ?
C3 C2 Rh1 74(2) . . ?
C3 C2 C1 111(3) . . ?
C3 C2 H2 124.6 . . ?
C3 C2 Rh1' 63(2) . . ?
Rh1' C2 H2 106.4 . . ?
Rh1 C3 Rh1' 25.9(16) . . ?
C2 C3 Rh1 73(2) . . ?
C2 C3 C4 114(3) . . ?
C2 C3 C11 125(3) . . ?
C2 C3 Rh1' 88(3) . . ?
C4 C3 Rh1 79(2) . . ?
C4 C3 C11 117(3) . . ?
C4 C3 Rh1' 92(3) . . ?
C11 C3 Rh1 136(2) . . ?
C11 C3 Rh1' 110(3) . . ?
Rh1 C4 H4 130.6 . . ?
C3 C4 Rh1 64(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108(3) . . ?
C5 C4 Rh1 70.5(19) . . ?
C5 C4 H4 126.0 . . ?
C1 C5 Rh1 68.4(16) . . ?
C4 C5 Rh1 73(2) . . ?
C4 C5 C1 101(3) . . ?
C4 C5 C15 126(3) . . ?
C15 C5 Rh1 134(2) . . ?
C15 C5 C1 130(3) . . ?
C1 C6 H6 116.2 . . ?
C1 C6 C7 128(4) . . ?
C7 C6 H6 116.2 . . ?
C6 C7 C8 123(3) . . ?
C6 C7 C9 105(3) . . ?
C6 C7 C10 109(3) . . ?
C8 C7 C9 110(3) . . ?
C8 C7 C10 103(3) . . ?
C9 C7 C10 106(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C3 112(3) . . ?
C13 C11 C3 111(3) . . ?
C13 C11 C12 109(3) . . ?
C14 C11 C3 108(3) . . ?
C14 C11 C12 109(4) . . ?
C14 C11 C13 107(4) . . ?
C13' C11 C3 84(6) . . ?
C13' C11 C12 89(3) . . ?
C14' C11 C3 109(8) . . ?
C14' C11 C12 90(3) . . ?
C14' C11 C13' 166(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C15 C16 108(3) . . ?
C5 C15 C17 117(3) . . ?
C5 C15 C18 110(3) . . ?
C17 C15 C16 110(3) . . ?
C17 C15 C18 106(3) . . ?
C18 C15 C16 106(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Rh1 C19 H19 113.9 . . ?
C20 C19 Rh1 74(2) . . ?
C20 C19 H19 113.9 . . ?
C20 C19 C26 121(3) . . ?
C20 C19 Rh1' 47(2) . . ?
C26 C19 Rh1 114(2) . . ?
C26 C19 H19 113.9 . . ?
C26 C19 Rh1' 125(3) . . ?
Rh1' C19 Rh1 27.1(19) . . ?
Rh1 C20 H20 114.1 . . ?
C19 C20 Rh1 67.2(19) . . ?
C19 C20 H20 114.1 . . ?
C19 C20 C21 126(3) . . ?
C21 C20 Rh1 113(2) . . ?
C21 C20 H20 114.1 . . ?
Rh1' C20 Rh1 18(2) . . ?
Rh1' C20 C19 85(3) . . ?
Rh1' C20 C21 105(3) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110(3) . . ?
C20 C21 Rh1' 37(2) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C22 C21 Rh1' 73(2) . . ?
Rh1' C21 H21A 126.5 . . ?
Rh1' C21 H21B 121.2 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 Rh1' 69(2) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 C21 114(3) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C23 C22 Rh1' 59(2) . . ?
Rh1' C22 H22A 90.6 . . ?
Rh1' C22 H22B 161.1 . . ?
Rh1 C23 H23 112.8 . . ?
C22 C23 Rh1 110(2) . . ?
C22 C23 H23 112.8 . . ?
C22 C23 Rh1' 83(3) . . ?
C24 C23 Rh1 74(2) . . ?
C24 C23 C22 128(3) . . ?
C24 C23 H23 112.8 . . ?
C24 C23 Rh1' 91(3) . . ?
Rh1' C23 Rh1 27.2(18) . . ?
Rh1 C24 H24 115.0 . . ?
Rh1 C24 Rh1' 23.2(14) . . ?
C23 C24 Rh1 69(2) . . ?
C23 C24 H24 115.0 . . ?
C23 C24 C25 122(3) . . ?
C23 C24 Rh1' 56(2) . . ?
C25 C24 Rh1 113(2) . . ?
C25 C24 H24 115.0 . . ?
C25 C24 Rh1' 102(2) . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112(3) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C19 C26 C25 113(3) . . ?
C19 C26 H26A 109.1 . . ?
C19 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Rh1 Rh1' C2 58(3) . . ?
Rh1 Rh1' C3 72(3) . . ?
Rh1 Rh1' C19 88(4) . . ?
Rh1 Rh1' C20 136(5) . . ?
Rh1 Rh1' C21 140(4) . . ?
Rh1 Rh1' C22 118(4) . . ?
Rh1 Rh1' C23 80(3) . . ?
Rh1 Rh1' C24 61(3) . . ?
C3 Rh1' C2 29.0(12) . . ?
C3 Rh1' C21 146(3) . . ?
C3 Rh1' C22 131(3) . . ?
C3 Rh1' C24 128(3) . . ?
C19 Rh1' C2 98(3) . . ?
C19 Rh1' C3 126(3) . . ?
C19 Rh1' C21 75(2) . . ?
C19 Rh1' C22 103(2) . . ?
C19 Rh1' C23 104(2) . . ?
C19 Rh1' C24 76.0(19) . . ?
C20 Rh1' C2 123(3) . . ?
C20 Rh1' C3 133(4) . . ?
C20 Rh1' C19 48(2) . . ?
C20 Rh1' C21 38(2) . . ?
C20 Rh1' C22 76(3) . . ?
C20 Rh1' C23 104(3) . . ?
C20 Rh1' C24 98(3) . . ?
C21 Rh1' C2 158(3) . . ?
C21 Rh1' C22 37.8(15) . . ?
C21 Rh1' C24 80.2(18) . . ?
C22 Rh1' C2 158(3) . . ?
C22 Rh1' C24 63.6(16) . . ?
C23 Rh1' C2 131(3) . . ?
C23 Rh1' C3 120(3) . . ?
C23 Rh1' C21 70(2) . . ?
C23 Rh1' C22 38.2(16) . . ?
C23 Rh1' C24 33.6(14) . . ?
C24 Rh1' C2 118(3) . . ?
C11 C13' H13D 109.5 . . ?
C11 C13' H13E 109.5 . . ?
C11 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?

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 66(3) . . . . ?
Rh1 C1 C2 Rh1' 1.3(13) . . . . ?
Rh1 C1 C5 C4 -66(2) . . . . ?
Rh1 C1 C5 C15 130(3) . . . . ?
Rh1 C1 C6 C7 100(4) . . . . ?
Rh1 C2 C3 C4 69(3) . . . . ?
Rh1 C2 C3 C11 -135(3) . . . . ?
Rh1 C2 C3 Rh1' -21.9(16) . . . . ?
Rh1 C3 C4 C5 57(2) . . . . ?
Rh1 C3 C11 C12 -76(4) . . . . ?
Rh1 C3 C11 C13 161(3) . . . . ?
Rh1 C3 C11 C14 44(4) . . . . ?
Rh1 C3 C11 C13' -163(4) . . . . ?
Rh1 C3 C11 C14' 22(6) . . . . ?
Rh1 C4 C5 C1 62.9(19) . . . . ?
Rh1 C4 C5 C15 -133(3) . . . . ?
Rh1 C5 C15 C16 149(3) . . . . ?
Rh1 C5 C15 C17 24(6) . . . . ?
Rh1 C5 C15 C18 -97(4) . . . . ?
Rh1 C19 C20 C21 -102(4) . . . . ?
Rh1 C19 C20 Rh1' 2(2) . . . . ?
Rh1 C19 C26 C25 34(4) . . . . ?
Rh1 C20 C21 C22 12(3) . . . . ?
Rh1 C20 C21 Rh1' 17(2) . . . . ?
Rh1 C20 Rh1' C2 75(7) . . . . ?
Rh1 C20 Rh1' C3 110(9) . . . . ?
Rh1 C20 Rh1' C19 7(7) . . . . ?
Rh1 C20 Rh1' C21 -119(6) . . . . ?
Rh1 C20 Rh1' C22 -116(7) . . . . ?
Rh1 C20 Rh1' C23 -90(6) . . . . ?
Rh1 C20 Rh1' C24 -56(6) . . . . ?
Rh1 C23 C24 C25 -105(3) . . . . ?
Rh1 C23 C24 Rh1' -21.8(17) . . . . ?
Rh1 C24 C25 C26 15(4) . . . . ?
C1 Rh1 Rh1' C2 3(3) . . . . ?
C1 Rh1 Rh1' C3 -25(4) . . . . ?
C1 Rh1 Rh1' C19 104(4) . . . . ?
C1 Rh1 Rh1' C20 109(6) . . . . ?
C1 Rh1 Rh1' C21 167(3) . . . . ?
C1 Rh1 Rh1' C22 -152(2) . . . . ?
C1 Rh1 Rh1' C23 -151(3) . . . . ?
C1 Rh1 Rh1' C24 179(4) . . . . ?
C1 C2 C3 Rh1 -66(2) . . . . ?
C1 C2 C3 C4 3(4) . . . . ?
C1 C2 C3 C11 159(3) . . . . ?
C1 C2 C3 Rh1' -88(3) . . . . ?
C1 C5 C15 C16 50(5) . . . . ?
C1 C5 C15 C17 -74(5) . . . . ?
C1 C5 C15 C18 165(3) . . . . ?
C1 C6 C7 C8 -7(7) . . . . ?
C1 C6 C7 C9 120(5) . . . . ?
C1 C6 C7 C10 -127(4) . . . . ?
C2 Rh1 Rh1' C3 -28.0(15) . . . . ?
C2 Rh1 Rh1' C19 100.8(18) . . . . ?
C2 Rh1 Rh1' C20 106(6) . . . . ?
C2 Rh1 Rh1' C21 164(6) . . . . ?
C2 Rh1 Rh1' C22 -155(3) . . . . ?
C2 Rh1 Rh1' C23 -154.6(14) . . . . ?
C2 Rh1 Rh1' C24 175.8(14) . . . . ?
C2 C1 C5 Rh1 58.4(18) . . . . ?
C2 C1 C5 C4 -8(3) . . . . ?
C2 C1 C5 C15 -171(3) . . . . ?
C2 C1 C6 C7 24(7) . . . . ?
C2 C3 C4 Rh1 -66(3) . . . . ?
C2 C3 C4 C5 -9(4) . . . . ?
C2 C3 C11 C12 26(5) . . . . ?
C2 C3 C11 C13 -97(4) . . . . ?
C2 C3 C11 C14 146(4) . . . . ?
C2 C3 C11 C13' -61(5) . . . . ?
C2 C3 C11 C14' 124(5) . . . . ?
C3 Rh1 Rh1' C2 28.0(15) . . . . ?
C3 Rh1 Rh1' C19 129(2) . . . . ?
C3 Rh1 Rh1' C20 134(6) . . . . ?
C3 Rh1 Rh1' C21 -168(6) . . . . ?
C3 Rh1 Rh1' C22 -127(3) . . . . ?
C3 Rh1 Rh1' C23 -126.6(18) . . . . ?
C3 Rh1 Rh1' C24 -156.1(13) . . . . ?
C3 C4 C5 Rh1 -53(2) . . . . ?
C3 C4 C5 C1 9(3) . . . . ?
C3 C4 C5 C15 174(3) . . . . ?
C4 Rh1 Rh1' C2 60.1(13) . . . . ?
C4 Rh1 Rh1' C3 32.1(15) . . . . ?
C4 Rh1 Rh1' C19 160.9(15) . . . . ?
C4 Rh1 Rh1' C20 166(6) . . . . ?
C4 Rh1 Rh1' C21 -136(6) . . . . ?
C4 Rh1 Rh1' C22 -95(3) . . . . ?
C4 Rh1 Rh1' C23 -94.4(16) . . . . ?
C4 Rh1 Rh1' C24 -124.0(14) . . . . ?
C4 C3 C11 C12 -179(3) . . . . ?
C4 C3 C11 C13 59(4) . . . . ?
C4 C3 C11 C14 -58(4) . . . . ?
C4 C3 C11 C13' 95(4) . . . . ?
C4 C3 C11 C14' -80(5) . . . . ?
C4 C5 C15 C16 -110(4) . . . . ?
C4 C5 C15 C17 126(4) . . . . ?
C4 C5 C15 C18 5(5) . . . . ?
C5 Rh1 Rh1' C2 63(3) . . . . ?
C5 Rh1 Rh1' C3 35(4) . . . . ?
C5 Rh1 Rh1' C19 164(3) . . . . ?
C5 Rh1 Rh1' C20 169(4) . . . . ?
C5 Rh1 Rh1' C21 -133(4) . . . . ?
C5 Rh1 Rh1' C22 -92(4) . . . . ?
C5 Rh1 Rh1' C23 -91(4) . . . . ?
C5 Rh1 Rh1' C24 -121(4) . . . . ?
C5 C1 C2 Rh1 -62(2) . . . . ?
C5 C1 C2 C3 3(4) . . . . ?
C5 C1 C2 Rh1' -61(3) . . . . ?
C5 C1 C6 C7 -179(4) . . . . ?
C6 C1 C2 Rh1 97(4) . . . . ?
C6 C1 C2 C3 162(4) . . . . ?
C6 C1 C2 Rh1' 98(4) . . . . ?
C6 C1 C5 Rh1 -103(3) . . . . ?
C6 C1 C5 C4 -169(3) . . . . ?
C6 C1 C5 C15 27(5) . . . . ?
C11 C3 C4 Rh1 136(3) . . . . ?
C11 C3 C4 C5 -167(3) . . . . ?
C19 Rh1 Rh1' C2 -100.8(18) . . . . ?
C19 Rh1 Rh1' C3 -129(2) . . . . ?
C19 Rh1 Rh1' C20 5(5) . . . . ?
C19 Rh1 Rh1' C21 63(5) . . . . ?
C19 Rh1 Rh1' C22 104(3) . . . . ?
C19 Rh1 Rh1' C23 105(2) . . . . ?
C19 Rh1 Rh1' C24 75.1(19) . . . . ?
C19 C20 C21 C22 90(4) . . . . ?
C19 C20 C21 Rh1' 94(5) . . . . ?
C19 C20 Rh1' Rh1 -7(7) . . . . ?
C19 C20 Rh1' C2 69(4) . . . . ?
C19 C20 Rh1' C3 104(5) . . . . ?
C19 C20 Rh1' C21 -126(4) . . . . ?
C19 C20 Rh1' C22 -123(2) . . . . ?
C19 C20 Rh1' C23 -96(3) . . . . ?
C19 C20 Rh1' C24 -63(3) . . . . ?
C20 Rh1 Rh1' C2 -106(6) . . . . ?
C20 Rh1 Rh1' C3 -134(6) . . . . ?
C20 Rh1 Rh1' C19 -5(5) . . . . ?
C20 Rh1 Rh1' C21 58(6) . . . . ?
C20 Rh1 Rh1' C22 99(7) . . . . ?
C20 Rh1 Rh1' C23 100(6) . . . . ?
C20 Rh1 Rh1' C24 70(6) . . . . ?
C20 C19 C26 C25 -52(5) . . . . ?
C20 C21 C22 C23 -36(4) . . . . ?
C20 C21 C22 Rh1' 3(3) . . . . ?
C21 C20 Rh1' Rh1 119(6) . . . . ?
C21 C20 Rh1' C2 -166(3) . . . . ?
C21 C20 Rh1' C3 -131(4) . . . . ?
C21 C20 Rh1' C19 126(4) . . . . ?
C21 C20 Rh1' C22 3(3) . . . . ?
C21 C20 Rh1' C23 29(4) . . . . ?
C21 C20 Rh1' C24 63(3) . . . . ?
C21 C22 C23 Rh1 42(3) . . . . ?
C21 C22 C23 C24 -43(5) . . . . ?
C21 C22 C23 Rh1' 43(3) . . . . ?
C22 C23 C24 Rh1 103(4) . . . . ?
C22 C23 C24 C25 -1(6) . . . . ?
C22 C23 C24 Rh1' 82(4) . . . . ?
C23 Rh1 Rh1' C2 154.6(14) . . . . ?
C23 Rh1 Rh1' C3 126.6(18) . . . . ?
C23 Rh1 Rh1' C19 -105(2) . . . . ?
C23 Rh1 Rh1' C20 -100(6) . . . . ?
C23 Rh1 Rh1' C21 -41(5) . . . . ?
C23 Rh1 Rh1' C22 -1(2) . . . . ?
C23 Rh1 Rh1' C24 -29.6(17) . . . . ?
C23 C24 C25 C26 93(4) . . . . ?
C24 Rh1 Rh1' C2 -175.8(14) . . . . ?
C24 Rh1 Rh1' C3 156.1(13) . . . . ?
C24 Rh1 Rh1' C19 -75.1(19) . . . . ?
C24 Rh1 Rh1' C20 -70(6) . . . . ?
C24 Rh1 Rh1' C21 -12(6) . . . . ?
C24 Rh1 Rh1' C22 29(3) . . . . ?
C24 Rh1 Rh1' C23 29.6(17) . . . . ?
C24 C25 C26 C19 -31(5) . . . . ?
C26 C19 C20 Rh1 108(3) . . . . ?
C26 C19 C20 C21 6(6) . . . . ?
C26 C19 C20 Rh1' 111(4) . . . . ?
Rh1' C2 C3 Rh1 21.9(16) . . . . ?
Rh1' C2 C3 C4 91(3) . . . . ?
Rh1' C2 C3 C11 -113(4) . . . . ?
Rh1' C3 C4 Rh1 22.5(16) . . . . ?
Rh1' C3 C4 C5 80(3) . . . . ?
Rh1' C3 C11 C12 -76(3) . . . . ?
Rh1' C3 C11 C13' -162(4) . . . . ?
Rh1' C3 C11 C14' 23(5) . . . . ?
Rh1' C19 C20 Rh1 -2(2) . . . . ?
Rh1' C19 C20 C21 -104(4) . . . . ?
Rh1' C19 C26 C25 5(5) . . . . ?
Rh1' C20 C21 C22 -4(4) . . . . ?
Rh1' C21 C22 C23 -38(3) . . . . ?
Rh1' C22 C23 Rh1 -0.5(16) . . . . ?
Rh1' C22 C23 C24 -85(4) . . . . ?
Rh1' C23 C24 Rh1 21.8(17) . . . . ?
Rh1' C23 C24 C25 -83(3) . . . . ?
Rh1' C24 C25 C26 36(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CptBu2-tBuCHOiPr-RhI2
_database_code_depnum_ccdc_archive 'CCDC 2288544'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_vrf_PLAT972_CptBu2-tBuCHOiPr-RhI2 
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From I6             -3.97 eA-3  
RESPONSE: The high absorption effects were not fully corrected for.
;

_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H74 I3 O2 Rh2, 1.429(I3.5)'
_chemical_formula_sum            'C42 H74 I8 O2 Rh2'
_chemical_formula_weight         1832.03
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.8254(6)
_cell_length_b                   24.8368(10)
_cell_length_c                   33.7056(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.791(2)
_cell_angle_gamma                90
_cell_volume                     11568.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    4.870
_exptl_absorpt_correction_T_max  0.0511
_exptl_absorpt_correction_T_min  0.0198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.5425.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53493
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8059
_reflns_number_total             10185
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.740
_refine_diff_density_min         -3.825
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²+423.5261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C27(H27), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C23(H23), C25(H25)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), 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), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80962(7) 0.64113(3) 0.54928(2) 0.0323(2) Uani 1 1 d . . . . .
I2 I 0.61832(6) 0.54271(3) 0.54842(2) 0.0280(2) Uani 1 1 d . . . . .
I3 I 0.87008(6) 0.50362(3) 0.54522(2) 0.0307(2) Uani 1 1 d . . . . .
Rh1 Rh 0.75717(7) 0.56405(4) 0.49525(3) 0.0249(2) Uani 1 1 d . . . . .
Rh2 Rh 0.77085(7) 0.55899(4) 0.59996(3) 0.0253(2) Uani 1 1 d . . . . .
O1 O 0.5803(7) 0.6150(4) 0.3893(2) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.6256(7) 0.6022(4) 0.7116(3) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.6994(9) 0.6001(5) 0.4392(3) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.6712(9) 0.5444(5) 0.4427(3) 0.027(3) Uani 1 1 d . . . . .
H2 H 0.6064 0.5321 0.4440 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7547(9) 0.5104(5) 0.4438(4) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.8361(9) 0.5462(5) 0.4436(3) 0.028(3) Uani 1 1 d . . . . .
H4 H 0.9017 0.5349 0.4459 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8065(9) 0.6002(5) 0.4396(3) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.6285(9) 0.6418(5) 0.4221(4) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.6668 0.6723 0.4113 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6338(12) 0.6083(6) 0.3539(4) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.6997 0.5937 0.3606 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5772(13) 0.5682(8) 0.3294(5) 0.056(4) Uani 1 1 d . . . . .
H8A H 0.5742 0.5340 0.3439 0.083 Uiso 1 1 calc R U . . .
H8B H 0.6089 0.5625 0.3042 0.083 Uiso 1 1 calc R U . . .
H8C H 0.5115 0.5818 0.3243 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6424(15) 0.6623(8) 0.3318(4) 0.062(5) Uani 1 1 d . . . . .
H9A H 0.5796 0.6717 0.3193 0.093 Uiso 1 1 calc R U . . .
H9B H 0.6908 0.6591 0.3113 0.093 Uiso 1 1 calc R U . . .
H9C H 0.6621 0.6905 0.3507 0.093 Uiso 1 1 calc R U . . .
C10 C 0.5471(9) 0.6656(5) 0.4476(3) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.4923(11) 0.7062(5) 0.4221(4) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.5367 0.7345 0.4138 0.057 Uiso 1 1 calc R U . . .
H11B H 0.4404 0.7222 0.4374 0.057 Uiso 1 1 calc R U . . .
H11C H 0.4643 0.6881 0.3986 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5911(10) 0.6942(6) 0.4842(4) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.6282 0.6682 0.5005 0.057 Uiso 1 1 calc R U . . .
H12B H 0.5392 0.7094 0.4999 0.057 Uiso 1 1 calc R U . . .
H12C H 0.6340 0.7231 0.4758 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4767(9) 0.6225(5) 0.4609(4) 0.033(3) Uani 1 1 d . . . . .
H13A H 0.4523 0.6023 0.4377 0.049 Uiso 1 1 calc R U . . .
H13B H 0.4224 0.6396 0.4740 0.049 Uiso 1 1 calc R U . . .
H13C H 0.5101 0.5979 0.4794 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7540(10) 0.4492(5) 0.4410(4) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.6836(10) 0.4241(5) 0.4701(4) 0.032(3) Uani 1 1 d . . . . .
H15A H 0.7089 0.4291 0.4974 0.049 Uiso 1 1 calc R U . . .
H15B H 0.6768 0.3855 0.4646 0.049 Uiso 1 1 calc R U . . .
H15C H 0.6203 0.4416 0.4671 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8554(10) 0.4259(5) 0.4468(4) 0.036(3) Uani 1 1 d . . . . .
H16A H 0.8986 0.4424 0.4277 0.054 Uiso 1 1 calc R U . . .
H16B H 0.8533 0.3869 0.4425 0.054 Uiso 1 1 calc R U . . .
H16C H 0.8796 0.4334 0.4739 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7150(12) 0.4378(6) 0.3977(4) 0.043(4) Uani 1 1 d . . . . .
H17A H 0.6475 0.4497 0.3949 0.065 Uiso 1 1 calc R U . . .
H17B H 0.7187 0.3991 0.3923 0.065 Uiso 1 1 calc R U . . .
H17C H 0.7543 0.4574 0.3788 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8760(9) 0.6466(5) 0.4341(4) 0.029(3) Uani 1 1 d . U . . .
C19 C 0.9726(9) 0.6348(5) 0.4570(4) 0.033(3) Uani 1 1 d . . . . .
H19A H 1.0047 0.6040 0.4448 0.049 Uiso 1 1 calc R U . . .
H19B H 0.9594 0.6263 0.4848 0.049 Uiso 1 1 calc R U . . .
H19C H 1.0147 0.6665 0.4560 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8938(10) 0.6500(5) 0.3894(4) 0.032(3) Uani 1 1 d . . . . .
H20A H 0.9377 0.6801 0.3843 0.049 Uiso 1 1 calc R U . . .
H20B H 0.8321 0.6559 0.3749 0.049 Uiso 1 1 calc R U . . .
H20C H 0.9229 0.6164 0.3805 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8388(10) 0.7020(5) 0.4484(4) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.8171 0.6988 0.4757 0.046 Uiso 1 1 calc R U . . .
H21B H 0.7846 0.7138 0.4311 0.046 Uiso 1 1 calc R U . . .
H21C H 0.8911 0.7286 0.4475 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7313(9) 0.5896(5) 0.6588(3) 0.025(3) Uani 1 1 d . . . . .
C23 C 0.6998(9) 0.5360(5) 0.6538(4) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.6339 0.5251 0.6543 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7771(9) 0.5006(5) 0.6482(4) 0.026(3) Uani 1 1 d . . . . .
C25 C 0.8612(10) 0.5350(5) 0.6486(4) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.9252 0.5226 0.6448 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8368(9) 0.5889(5) 0.6553(3) 0.026(3) Uani 1 1 d . . . . .
C27 C 0.6685(9) 0.6312(5) 0.6800(4) 0.030(3) Uani 1 1 d . . . . .
H27 H 0.7116 0.6598 0.6917 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6870(10) 0.5872(6) 0.7445(4) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.7478 0.5712 0.7343 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6328(12) 0.5441(7) 0.7667(4) 0.048(4) Uani 1 1 d . . . . .
H29A H 0.5700 0.5583 0.7744 0.072 Uiso 1 1 calc R U . . .
H29B H 0.6706 0.5335 0.7905 0.072 Uiso 1 1 calc R U . . .
H29C H 0.6227 0.5127 0.7495 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7136(13) 0.6365(7) 0.7703(4) 0.050(4) Uani 1 1 d . . . . .
H30A H 0.7353 0.6659 0.7533 0.075 Uiso 1 1 calc R U . . .
H30B H 0.7657 0.6268 0.7894 0.075 Uiso 1 1 calc R U . . .
H30C H 0.6568 0.6482 0.7847 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5810(10) 0.6590(6) 0.6573(4) 0.035(3) Uani 1 1 d . . . . .
C32 C 0.5065(10) 0.6182(6) 0.6424(4) 0.035(3) Uani 1 1 d . . . . .
H32A H 0.5365 0.5934 0.6239 0.052 Uiso 1 1 calc R U . . .
H32B H 0.4526 0.6370 0.6289 0.052 Uiso 1 1 calc R U . . .
H32C H 0.4822 0.5979 0.6650 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5364(12) 0.6964(6) 0.6868(5) 0.049(4) Uani 1 1 d . . . . .
H33A H 0.5086 0.6753 0.7082 0.073 Uiso 1 1 calc R U . . .
H33B H 0.4854 0.7177 0.6735 0.073 Uiso 1 1 calc R U . . .
H33C H 0.5863 0.7206 0.6980 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6194(11) 0.6921(6) 0.6226(5) 0.044(4) Uani 1 1 d . . . . .
H34A H 0.6679 0.7178 0.6327 0.065 Uiso 1 1 calc R U . . .
H34B H 0.5657 0.7116 0.6095 0.065 Uiso 1 1 calc R U . . .
H34C H 0.6489 0.6679 0.6035 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7715(10) 0.4398(5) 0.6491(4) 0.034(3) Uani 1 1 d . . . . .
C36 C 0.8693(10) 0.4138(5) 0.6404(4) 0.032(3) Uani 1 1 d . . . . .
H36A H 0.8892 0.4246 0.6139 0.048 Uiso 1 1 calc R U . . .
H36B H 0.8632 0.3745 0.6415 0.048 Uiso 1 1 calc R U . . .
H36C H 0.9180 0.4258 0.6603 0.048 Uiso 1 1 calc R U . . .
C37 C 0.7412(10) 0.4242(5) 0.6912(4) 0.036(3) Uani 1 1 d . . . . .
H37A H 0.7937 0.4330 0.7104 0.054 Uiso 1 1 calc R U . . .
H37B H 0.7277 0.3855 0.6922 0.054 Uiso 1 1 calc R U . . .
H37C H 0.6829 0.4443 0.6979 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6948(10) 0.4200(5) 0.6188(4) 0.034(3) Uani 1 1 d . . . . .
H38A H 0.6328 0.4374 0.6238 0.051 Uiso 1 1 calc R U . . .
H38B H 0.6878 0.3809 0.6211 0.051 Uiso 1 1 calc R U . . .
H38C H 0.7148 0.4291 0.5919 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9124(10) 0.6339(5) 0.6615(4) 0.033(3) Uani 1 1 d . . . . .
C40 C 0.8754(11) 0.6911(5) 0.6528(4) 0.037(3) Uani 1 1 d . . . . .
H40A H 0.8415 0.6918 0.6269 0.056 Uiso 1 1 calc R U . . .
H40B H 0.9303 0.7161 0.6527 0.056 Uiso 1 1 calc R U . . .
H40C H 0.8308 0.7019 0.6734 0.056 Uiso 1 1 calc R U . . .
C41 C 1.0005(10) 0.6234(6) 0.6366(4) 0.034(3) Uani 1 1 d . . . . .
H41A H 1.0280 0.5882 0.6434 0.051 Uiso 1 1 calc R U . . .
H41B H 1.0492 0.6515 0.6419 0.051 Uiso 1 1 calc R U . . .
H41C H 0.9812 0.6240 0.6084 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9442(11) 0.6303(6) 0.7056(4) 0.042(4) Uani 1 1 d . . . . .
H42A H 0.8887 0.6379 0.7221 0.063 Uiso 1 1 calc R U . . .
H42B H 0.9954 0.6567 0.7113 0.063 Uiso 1 1 calc R U . . .
H42C H 0.9685 0.5940 0.7114 0.063 Uiso 1 1 calc R U . . .
I6 I 1.21871(9) 0.75380(4) 0.65491(4) 0.0550(3) Uani 1 1 d . . . . .
I7 I 1.11418(10) 0.77037(5) 0.72246(4) 0.0641(3) Uani 1 1 d . . . . .
I4 I 0.2500 0.7500 0.5000 0.0408(3) Uani 1 2 d S . P . .
I5 I 0.34187(9) 0.73752(5) 0.57856(3) 0.0533(3) Uani 1 1 d . . . . .
I8 I 1.12741(7) 0.48042(4) 0.68290(3) 0.0435(2) Uani 1 1 d . . . . .
I9 I 1.0000 0.48025(5) 0.7500 0.0352(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7249(12) . ?
I1 Rh2 2.7248(12) . ?
I2 Rh1 2.7188(12) . ?
I2 Rh2 2.7202(12) . ?
I3 Rh1 2.7132(12) . ?
I3 Rh2 2.7085(13) . ?
Rh1 C1 2.218(11) . ?
Rh1 C2 2.159(11) . ?
Rh1 C3 2.188(12) . ?
Rh1 C4 2.131(12) . ?
Rh1 C5 2.207(11) . ?
Rh2 C22 2.209(12) . ?
Rh2 C23 2.168(12) . ?
Rh2 C24 2.178(12) . ?
Rh2 C25 2.116(12) . ?
Rh2 C26 2.180(11) . ?
O1 C6 1.434(15) . ?
O1 C7 1.434(16) . ?
O2 C27 1.429(14) . ?
O2 C28 1.426(15) . ?
C1 C2 1.443(17) . ?
C1 C5 1.479(17) . ?
C1 C6 1.527(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.429(18) . ?
C3 C4 1.435(18) . ?
C3 C14 1.522(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(18) . ?
C5 C18 1.517(16) . ?
C6 H6 1.0000 . ?
C6 C10 1.556(18) . ?
C7 H7 1.0000 . ?
C7 C8 1.50(2) . ?
C7 C9 1.54(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.512(18) . ?
C10 C12 1.533(18) . ?
C10 C13 1.523(18) . ?
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 1.537(18) . ?
C14 C16 1.525(19) . ?
C14 C17 1.565(18) . ?
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 1.549(18) . ?
C18 C20 1.535(17) . ?
C18 C21 1.552(17) . ?
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 . ?
C22 C23 1.410(17) . ?
C22 C26 1.467(18) . ?
C22 C27 1.540(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(18) . ?
C24 C25 1.442(18) . ?
C24 C35 1.513(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(17) . ?
C26 C39 1.541(17) . ?
C27 H27 1.0000 . ?
C27 C31 1.571(18) . ?
C28 H28 1.0000 . ?
C28 C29 1.52(2) . ?
C28 C30 1.54(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(19) . ?
C31 C33 1.51(2) . ?
C31 C34 1.537(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.535(19) . ?
C35 C37 1.542(19) . ?
C35 C38 1.530(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.533(19) . ?
C39 C41 1.524(19) . ?
C39 C42 1.540(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
I6 I7 2.7653(19) . ?
I6 I5 3.1558(18) 1_655 ?
I4 I5 2.9175(11) 7_566 ?
I4 I5 2.9174(11) . ?
I5 I6 3.1559(18) 1_455 ?
I8 I9 2.9098(10) . ?
I9 I8 2.9098(10) 2_756 ?

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
Rh2 I1 Rh1 80.76(4) . . ?
Rh1 I2 Rh2 80.95(4) . . ?
Rh2 I3 Rh1 81.27(4) . . ?
I2 Rh1 I1 82.82(4) . . ?
I3 Rh1 I1 80.67(4) . . ?
I3 Rh1 I2 83.54(4) . . ?
C1 Rh1 I1 111.6(3) . . ?
C1 Rh1 I2 113.4(3) . . ?
C1 Rh1 I3 159.6(3) . . ?
C2 Rh1 I1 146.7(4) . . ?
C2 Rh1 I2 96.6(3) . . ?
C2 Rh1 I3 132.5(4) . . ?
C2 Rh1 C1 38.5(5) . . ?
C2 Rh1 C3 38.4(5) . . ?
C2 Rh1 C5 64.6(4) . . ?
C3 Rh1 I1 162.8(3) . . ?
C3 Rh1 I2 114.2(3) . . ?
C3 Rh1 I3 98.6(3) . . ?
C3 Rh1 C1 64.7(4) . . ?
C3 Rh1 C5 64.6(5) . . ?
C4 Rh1 I1 124.1(3) . . ?
C4 Rh1 I2 152.7(3) . . ?
C4 Rh1 I3 95.3(4) . . ?
C4 Rh1 C1 64.3(5) . . ?
C4 Rh1 C2 64.2(5) . . ?
C4 Rh1 C3 38.8(5) . . ?
C4 Rh1 C5 37.8(5) . . ?
C5 Rh1 I1 101.5(3) . . ?
C5 Rh1 I2 152.0(3) . . ?
C5 Rh1 I3 124.5(3) . . ?
C5 Rh1 C1 39.1(5) . . ?
I2 Rh2 I1 82.80(4) . . ?
I3 Rh2 I1 80.76(4) . . ?
I3 Rh2 I2 83.60(4) . . ?
C22 Rh2 I1 111.3(3) . . ?
C22 Rh2 I2 114.6(3) . . ?
C22 Rh2 I3 158.7(3) . . ?
C23 Rh2 I1 145.6(4) . . ?
C23 Rh2 I2 97.6(3) . . ?
C23 Rh2 I3 133.6(4) . . ?
C23 Rh2 C22 37.6(5) . . ?
C23 Rh2 C24 37.6(5) . . ?
C23 Rh2 C26 64.0(5) . . ?
C24 Rh2 I1 164.2(3) . . ?
C24 Rh2 I2 112.9(3) . . ?
C24 Rh2 I3 99.3(3) . . ?
C24 Rh2 C22 64.2(4) . . ?
C24 Rh2 C26 65.3(4) . . ?
C25 Rh2 I1 125.0(4) . . ?
C25 Rh2 I2 151.7(3) . . ?
C25 Rh2 I3 94.9(3) . . ?
C25 Rh2 C22 63.8(5) . . ?
C25 Rh2 C23 63.2(5) . . ?
C25 Rh2 C24 39.2(5) . . ?
C25 Rh2 C26 38.0(5) . . ?
C26 Rh2 I1 101.3(3) . . ?
C26 Rh2 I2 153.1(3) . . ?
C26 Rh2 I3 123.2(3) . . ?
C26 Rh2 C22 39.1(5) . . ?
C6 O1 C7 117.1(11) . . ?
C28 O2 C27 117.4(10) . . ?
C2 C1 Rh1 68.6(6) . . ?
C2 C1 C5 105.9(10) . . ?
C2 C1 C6 120.6(11) . . ?
C5 C1 Rh1 70.1(6) . . ?
C5 C1 C6 129.3(11) . . ?
C6 C1 Rh1 143.6(9) . . ?
Rh1 C2 H2 121.9 . . ?
C1 C2 Rh1 73.0(6) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 Rh1 71.9(7) . . ?
C3 C2 C1 110.4(11) . . ?
C3 C2 H2 124.8 . . ?
C2 C3 Rh1 69.7(7) . . ?
C2 C3 C14 125.8(12) . . ?
C4 C3 Rh1 68.4(7) . . ?
C4 C3 C2 105.5(11) . . ?
C4 C3 C14 128.4(12) . . ?
C14 C3 Rh1 131.1(8) . . ?
Rh1 C4 H4 120.4 . . ?
C3 C4 Rh1 72.8(7) . . ?
C3 C4 H4 124.3 . . ?
C5 C4 Rh1 74.0(7) . . ?
C5 C4 C3 111.4(11) . . ?
C5 C4 H4 124.3 . . ?
C1 C5 Rh1 70.9(6) . . ?
C1 C5 C18 129.7(11) . . ?
C4 C5 Rh1 68.1(7) . . ?
C4 C5 C1 106.7(10) . . ?
C4 C5 C18 123.5(11) . . ?
C18 C5 Rh1 128.8(8) . . ?
O1 C6 C1 104.7(10) . . ?
O1 C6 H6 108.1 . . ?
O1 C6 C10 106.0(10) . . ?
C1 C6 H6 108.1 . . ?
C1 C6 C10 121.1(11) . . ?
C10 C6 H6 108.1 . . ?
O1 C7 H7 110.0 . . ?
O1 C7 C8 105.2(13) . . ?
O1 C7 C9 110.5(11) . . ?
C8 C7 H7 110.0 . . ?
C8 C7 C9 111.1(13) . . ?
C9 C7 H7 110.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 107.3(10) . . ?
C11 C10 C12 109.2(11) . . ?
C11 C10 C13 108.7(11) . . ?
C12 C10 C6 110.3(10) . . ?
C13 C10 C6 112.0(11) . . ?
C13 C10 C12 109.3(10) . . ?
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 111.6(11) . . ?
C3 C14 C17 103.9(10) . . ?
C15 C14 C17 108.4(11) . . ?
C16 C14 C3 111.5(11) . . ?
C16 C14 C15 111.2(11) . . ?
C16 C14 C17 109.9(11) . . ?
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 109.5(10) . . ?
C5 C18 C20 106.4(10) . . ?
C5 C18 C21 114.7(11) . . ?
C19 C18 C20 109.8(11) . . ?
C19 C18 C21 107.6(10) . . ?
C20 C18 C21 108.7(10) . . ?
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 . . ?
C23 C22 Rh2 69.6(7) . . ?
C23 C22 C26 106.4(11) . . ?
C23 C22 C27 120.8(11) . . ?
C26 C22 Rh2 69.4(6) . . ?
C26 C22 C27 128.5(11) . . ?
C27 C22 Rh2 143.9(8) . . ?
Rh2 C23 H23 123.2 . . ?
C22 C23 Rh2 72.8(7) . . ?
C22 C23 H23 124.0 . . ?
C24 C23 Rh2 71.6(7) . . ?
C24 C23 C22 112.0(11) . . ?
C24 C23 H23 124.0 . . ?
C23 C24 Rh2 70.8(7) . . ?
C23 C24 C25 104.2(11) . . ?
C23 C24 C35 125.7(12) . . ?
C25 C24 Rh2 68.1(7) . . ?
C25 C24 C35 129.2(12) . . ?
C35 C24 Rh2 132.8(9) . . ?
Rh2 C25 H25 121.2 . . ?
C24 C25 Rh2 72.7(7) . . ?
C24 C25 H25 124.2 . . ?
C26 C25 Rh2 73.5(7) . . ?
C26 C25 C24 111.7(12) . . ?
C26 C25 H25 124.2 . . ?
C22 C26 Rh2 71.5(6) . . ?
C22 C26 C39 130.6(11) . . ?
C25 C26 Rh2 68.5(7) . . ?
C25 C26 C22 105.7(11) . . ?
C25 C26 C39 123.4(12) . . ?
C39 C26 Rh2 128.8(8) . . ?
O2 C27 C22 105.1(10) . . ?
O2 C27 H27 108.7 . . ?
O2 C27 C31 104.7(10) . . ?
C22 C27 H27 108.7 . . ?
C22 C27 C31 120.3(11) . . ?
C31 C27 H27 108.7 . . ?
O2 C28 H28 108.8 . . ?
O2 C28 C29 106.1(11) . . ?
O2 C28 C30 111.0(12) . . ?
C29 C28 H28 108.8 . . ?
C29 C28 C30 113.3(12) . . ?
C30 C28 H28 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 111.8(11) . . ?
C33 C31 C27 105.8(11) . . ?
C33 C31 C32 110.0(12) . . ?
C33 C31 C34 109.3(12) . . ?
C34 C31 C27 109.1(11) . . ?
C34 C31 C32 110.7(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C35 C36 111.7(11) . . ?
C24 C35 C37 106.5(11) . . ?
C36 C35 C37 109.7(11) . . ?
C38 C35 C24 110.0(11) . . ?
C38 C35 C36 109.5(11) . . ?
C38 C35 C37 109.4(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C26 115.2(11) . . ?
C40 C39 C41 108.7(11) . . ?
C40 C39 C42 108.8(11) . . ?
C41 C39 C26 110.6(10) . . ?
C42 C39 C26 105.1(10) . . ?
C42 C39 C41 108.2(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
I7 I6 I5 178.41(6) . 1_655 ?
I5 I4 I5 180.0 . 7_566 ?
I4 I5 I6 119.73(4) . 1_455 ?
I8 I9 I8 179.83(6) . 2_756 ?

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 -62.6(8) . . . . ?
Rh1 C1 C5 C4 59.0(8) . . . . ?
Rh1 C1 C5 C18 -125.0(12) . . . . ?
Rh1 C1 C6 O1 -135.8(13) . . . . ?
Rh1 C1 C6 C10 -16(2) . . . . ?
Rh1 C2 C3 C4 -59.4(8) . . . . ?
Rh1 C2 C3 C14 126.7(12) . . . . ?
Rh1 C3 C4 C5 -64.5(9) . . . . ?
Rh1 C3 C14 C15 43.6(16) . . . . ?
Rh1 C3 C14 C16 -81.5(14) . . . . ?
Rh1 C3 C14 C17 160.2(10) . . . . ?
Rh1 C4 C5 C1 -60.7(8) . . . . ?
Rh1 C4 C5 C18 123.0(11) . . . . ?
Rh1 C5 C18 C19 54.4(15) . . . . ?
Rh1 C5 C18 C20 173.1(9) . . . . ?
Rh1 C5 C18 C21 -66.7(15) . . . . ?
Rh2 C22 C23 C24 61.2(9) . . . . ?
Rh2 C22 C26 C25 -60.3(8) . . . . ?
Rh2 C22 C26 C39 125.7(12) . . . . ?
Rh2 C22 C27 O2 135.2(12) . . . . ?
Rh2 C22 C27 C31 18(2) . . . . ?
Rh2 C23 C24 C25 60.3(8) . . . . ?
Rh2 C23 C24 C35 -129.5(12) . . . . ?
Rh2 C24 C25 C26 63.6(9) . . . . ?
Rh2 C24 C35 C36 81.6(14) . . . . ?
Rh2 C24 C35 C37 -158.6(10) . . . . ?
Rh2 C24 C35 C38 -40.1(17) . . . . ?
Rh2 C25 C26 C22 62.3(8) . . . . ?
Rh2 C25 C26 C39 -123.2(11) . . . . ?
Rh2 C26 C39 C40 69.8(15) . . . . ?
Rh2 C26 C39 C41 -53.9(15) . . . . ?
Rh2 C26 C39 C42 -170.5(10) . . . . ?
O1 C6 C10 C11 -62.5(13) . . . . ?
O1 C6 C10 C12 178.6(11) . . . . ?
O1 C6 C10 C13 56.7(13) . . . . ?
O2 C27 C31 C32 -57.7(13) . . . . ?
O2 C27 C31 C33 62.0(14) . . . . ?
O2 C27 C31 C34 179.5(11) . . . . ?
C1 C2 C3 Rh1 63.2(8) . . . . ?
C1 C2 C3 C4 3.8(13) . . . . ?
C1 C2 C3 C14 -170.1(11) . . . . ?
C1 C5 C18 C19 151.3(12) . . . . ?
C1 C5 C18 C20 -90.0(14) . . . . ?
C1 C5 C18 C21 30.2(18) . . . . ?
C1 C6 C10 C11 178.7(11) . . . . ?
C1 C6 C10 C12 59.8(15) . . . . ?
C1 C6 C10 C13 -62.1(15) . . . . ?
C2 C1 C5 Rh1 -59.5(8) . . . . ?
C2 C1 C5 C4 -0.5(12) . . . . ?
C2 C1 C5 C18 175.5(12) . . . . ?
C2 C1 C6 O1 -40.8(15) . . . . ?
C2 C1 C6 C10 78.7(15) . . . . ?
C2 C3 C4 Rh1 60.3(8) . . . . ?
C2 C3 C4 C5 -4.2(14) . . . . ?
C2 C3 C14 C15 -49.9(16) . . . . ?
C2 C3 C14 C16 -175.0(12) . . . . ?
C2 C3 C14 C17 66.7(16) . . . . ?
C3 C4 C5 Rh1 63.7(9) . . . . ?
C3 C4 C5 C1 3.0(13) . . . . ?
C3 C4 C5 C18 -173.3(11) . . . . ?
C4 C3 C14 C15 137.6(13) . . . . ?
C4 C3 C14 C16 12.5(18) . . . . ?
C4 C3 C14 C17 -105.8(14) . . . . ?
C4 C5 C18 C19 -33.2(16) . . . . ?
C4 C5 C18 C20 85.4(14) . . . . ?
C4 C5 C18 C21 -154.4(11) . . . . ?
C5 C1 C2 Rh1 60.5(7) . . . . ?
C5 C1 C2 C3 -2.1(13) . . . . ?
C5 C1 C6 O1 112.6(13) . . . . ?
C5 C1 C6 C10 -127.9(13) . . . . ?
C6 O1 C7 C8 166.2(12) . . . . ?
C6 O1 C7 C9 -73.8(16) . . . . ?
C6 C1 C2 Rh1 -140.6(11) . . . . ?
C6 C1 C2 C3 156.8(11) . . . . ?
C6 C1 C5 Rh1 144.1(13) . . . . ?
C6 C1 C5 C4 -156.9(12) . . . . ?
C6 C1 C5 C18 19(2) . . . . ?
C7 O1 C6 C1 -75.0(13) . . . . ?
C7 O1 C6 C10 155.8(10) . . . . ?
C14 C3 C4 Rh1 -126.0(13) . . . . ?
C14 C3 C4 C5 169.5(11) . . . . ?
C22 C23 C24 Rh2 -61.9(9) . . . . ?
C22 C23 C24 C25 -1.6(14) . . . . ?
C22 C23 C24 C35 168.7(12) . . . . ?
C22 C26 C39 C40 -29.0(17) . . . . ?
C22 C26 C39 C41 -152.8(12) . . . . ?
C22 C26 C39 C42 90.7(15) . . . . ?
C22 C27 C31 C32 60.0(14) . . . . ?
C22 C27 C31 C33 179.7(11) . . . . ?
C22 C27 C31 C34 -62.8(15) . . . . ?
C23 C22 C26 Rh2 60.2(8) . . . . ?
C23 C22 C26 C25 -0.2(12) . . . . ?
C23 C22 C26 C39 -174.1(11) . . . . ?
C23 C22 C27 O2 37.7(15) . . . . ?
C23 C22 C27 C31 -79.8(14) . . . . ?
C23 C24 C25 Rh2 -62.1(8) . . . . ?
C23 C24 C25 C26 1.5(14) . . . . ?
C23 C24 C35 C36 178.2(12) . . . . ?
C23 C24 C35 C37 -62.1(16) . . . . ?
C23 C24 C35 C38 56.4(17) . . . . ?
C24 C25 C26 Rh2 -63.2(9) . . . . ?
C24 C25 C26 C22 -0.8(13) . . . . ?
C24 C25 C26 C39 173.7(10) . . . . ?
C25 C24 C35 C36 -14.0(19) . . . . ?
C25 C24 C35 C37 105.7(15) . . . . ?
C25 C24 C35 C38 -135.8(13) . . . . ?
C25 C26 C39 C40 158.0(11) . . . . ?
C25 C26 C39 C41 34.2(16) . . . . ?
C25 C26 C39 C42 -82.3(14) . . . . ?
C26 C22 C23 Rh2 -60.0(8) . . . . ?
C26 C22 C23 C24 1.1(14) . . . . ?
C26 C22 C27 O2 -115.7(12) . . . . ?
C26 C22 C27 C31 126.8(13) . . . . ?
C27 O2 C28 C29 -163.6(11) . . . . ?
C27 O2 C28 C30 72.9(15) . . . . ?
C27 C22 C23 Rh2 141.4(11) . . . . ?
C27 C22 C23 C24 -157.4(11) . . . . ?
C27 C22 C26 Rh2 -143.5(12) . . . . ?
C27 C22 C26 C25 156.2(11) . . . . ?
C27 C22 C26 C39 -17.7(19) . . . . ?
C28 O2 C27 C22 72.1(13) . . . . ?
C28 O2 C27 C31 -160.3(11) . . . . ?
C35 C24 C25 Rh2 128.1(13) . . . . ?
C35 C24 C25 C26 -168.3(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.101 0.250 24.0 4.0 ?
2 0.000 0.320 0.750 156.6 53.0 ?
3 0.039 0.310 0.034 13.6 2.3 ?
4 -0.039 0.310 0.466 13.6 2.3 ?
5 0.000 0.680 0.250 156.6 49.2 ?
6 0.039 0.690 0.534 13.6 2.3 ?
7 -0.039 0.690 0.966 13.6 2.3 ?
8 0.000 0.899 0.750 24.0 2.5 ?
9 0.203 0.367 0.955 15.4 2.4 ?
10 0.203 0.633 0.455 15.4 2.1 ?
11 0.297 0.133 0.045 15.4 2.0 ?
12 0.297 0.867 0.545 15.4 2.2 ?
13 0.500 0.180 0.250 156.6 49.2 ?
14 0.500 0.820 0.750 156.6 53.0 ?
15 0.500 0.399 0.750 24.0 2.5 ?
16 0.500 0.601 0.250 24.0 4.0 ?
17 0.461 0.190 0.966 13.6 2.3 ?
18 0.461 0.810 0.466 13.6 2.3 ?
19 0.539 0.190 0.534 13.6 2.3 ?
20 0.539 0.810 0.034 13.6 2.3 ?
21 0.703 0.133 0.455 15.4 2.1 ?
22 0.703 0.867 0.955 15.4 2.4 ?
23 0.797 0.367 0.545 15.4 2.2 ?
24 0.797 0.633 0.045 15.4 2.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu3OMeRhCl2
_database_code_depnum_ccdc_archive 'CCDC 2288543'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H66 Cl4 O2 Rh2'
_chemical_formula_sum            'C38 H66 Cl4 O2 Rh2'
_chemical_formula_weight         902.52
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.3786(10)
_cell_length_b                   14.1588(6)
_cell_length_c                   23.2064(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8338.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1465 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67086
_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         26.999
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII DUO CCDC'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14558
_reflns_number_total             18157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         18157
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.033
_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)+(0.0228P)²+9.5623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(4)
 0.46(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C02G(H02G), C6A(H6A), C25(H25), C6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C4A(H4A), C21A(H21A), C23A(H23A), C23(H23), C21(H21), C2(H2), C4(H4)
4.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C11A(H11D,
 H11E,H11F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C25A(H25A,
 H25B,H25C), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C35A(H35A,
 H35B,H35C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C17(H17A,H17B,H17C),
 C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C19(H19A,H19B,
 H19C), C14(H14A,H14B,H14C), C00X(H00A,H00B,H00C), C29(H29A,H29B,H29C),
 C00Y(H00D,H00E,H00F), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C01K(H01A,H01B,
 H01C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C28(H28A,
 H28B,H28C), C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C),
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh -0.57202(3) -0.55558(5) -0.34528(3) 0.01118(16) Uani 1 1 d . . . . .
Rh1A Rh -0.60812(3) -0.98538(5) -0.54073(3) 0.01033(16) Uani 1 1 d . . . . .
Rh2A Rh -0.68284(3) -0.87387(5) -0.65737(3) 0.01108(16) Uani 1 1 d . . . . .
Cl1A Cl -0.63886(10) -1.12165(18) -0.59295(10) 0.0169(5) Uani 1 1 d . . . . .
Cl2A Cl -0.59127(9) -0.90310(18) -0.63215(10) 0.0141(5) Uani 1 1 d . . . . .
Cl3A Cl -0.69341(9) -0.91080(18) -0.55501(9) 0.0141(5) Uani 1 1 d . . . . .
Cl4A Cl -0.67418(11) -0.71289(18) -0.63323(11) 0.0213(6) Uani 1 1 d . . . . .
O1A O -0.4709(3) -1.0837(5) -0.5781(3) 0.0210(17) Uani 1 1 d . . . . .
O2A O -0.5964(3) -0.9875(5) -0.7827(3) 0.0175(16) Uani 1 1 d . . . . .
C1A C -0.5363(4) -1.0344(7) -0.5029(4) 0.013(2) Uani 1 1 d . . . . .
C2A C -0.5815(3) -1.0722(7) -0.4736(4) 0.010(2) Uani 1 1 d . . . . .
H2A H -0.5899 -1.1375 -0.4713 0.013 Uiso 1 1 calc R U . . .
C02G C -0.6357(4) -1.0342(7) -0.7489(4) 0.014(2) Uani 1 1 d . . . . .
H02G H -0.6184 -1.0577 -0.7129 0.017 Uiso 1 1 calc R U . . .
C3A C -0.6115(4) -0.9993(7) -0.4490(4) 0.011(2) Uani 1 1 d . . . . .
C4A C -0.5861(4) -0.9130(7) -0.4643(4) 0.014(2) Uani 1 1 d . . . . .
H4A H -0.5987 -0.8517 -0.4548 0.016 Uiso 1 1 calc R U . . .
C5A C -0.5389(4) -0.9323(7) -0.4961(4) 0.012(2) Uani 1 1 d . . . . .
C6A C -0.4976(4) -1.1080(7) -0.5270(4) 0.015(2) Uani 1 1 d . . . . .
H6A H -0.5196 -1.1642 -0.5370 0.018 Uiso 1 1 calc R U . . .
C7A C -0.5005(4) -1.1019(8) -0.6288(4) 0.021(2) Uani 1 1 d . . . . .
H7AA H -0.4778 -1.0936 -0.6627 0.032 Uiso 1 1 calc R U . . .
H7AB H -0.5302 -1.0578 -0.6310 0.032 Uiso 1 1 calc R U . . .
H7AC H -0.5138 -1.1668 -0.6278 0.032 Uiso 1 1 calc R U . . .
C8A C -0.4560(4) -1.1444(8) -0.4824(4) 0.018(2) Uani 1 1 d . . . . .
C9A C -0.4806(4) -1.1600(9) -0.4241(4) 0.030(3) Uani 1 1 d . . . . .
H9AA H -0.4918 -1.0993 -0.4081 0.046 Uiso 1 1 calc R U . . .
H9AB H -0.4548 -1.1893 -0.3983 0.046 Uiso 1 1 calc R U . . .
H9AC H -0.5113 -1.2017 -0.4281 0.046 Uiso 1 1 calc R U . . .
C10A C -0.4093(4) -1.0771(8) -0.4783(5) 0.026(3) Uani 1 1 d . . . . .
H10D H -0.3946 -1.0665 -0.5168 0.039 Uiso 1 1 calc R U . . .
H10E H -0.3822 -1.1047 -0.4533 0.039 Uiso 1 1 calc R U . . .
H10F H -0.4211 -1.0167 -0.4620 0.039 Uiso 1 1 calc R U . . .
C11A C -0.4362(4) -1.2406(8) -0.5050(5) 0.027(3) Uani 1 1 d . . . . .
H11D H -0.4653 -1.2861 -0.5050 0.040 Uiso 1 1 calc R U . . .
H11E H -0.4079 -1.2638 -0.4801 0.040 Uiso 1 1 calc R U . . .
H11F H -0.4228 -1.2331 -0.5444 0.040 Uiso 1 1 calc R U . . .
C12A C -0.6599(4) -1.0125(8) -0.4106(4) 0.015(2) Uani 1 1 d . . . . .
C13A C -0.6982(4) -1.0820(7) -0.4381(4) 0.019(2) Uani 1 1 d . . . . .
H13D H -0.7116 -1.0554 -0.4742 0.028 Uiso 1 1 calc R U . . .
H13E H -0.7276 -1.0937 -0.4117 0.028 Uiso 1 1 calc R U . . .
H13F H -0.6799 -1.1415 -0.4461 0.028 Uiso 1 1 calc R U . . .
C14A C -0.6872(4) -0.9187(7) -0.3992(4) 0.019(2) Uani 1 1 d . . . . .
H14D H -0.6615 -0.8731 -0.3844 0.029 Uiso 1 1 calc R U . . .
H14E H -0.7152 -0.9278 -0.3706 0.029 Uiso 1 1 calc R U . . .
H14F H -0.7025 -0.8948 -0.4351 0.029 Uiso 1 1 calc R U . . .
C15A C -0.6388(4) -1.0527(8) -0.3537(4) 0.024(3) Uani 1 1 d . . . . .
H15D H -0.6225 -1.1144 -0.3608 0.037 Uiso 1 1 calc R U . . .
H15E H -0.6679 -1.0600 -0.3263 0.037 Uiso 1 1 calc R U . . .
H15F H -0.6125 -1.0095 -0.3377 0.037 Uiso 1 1 calc R U . . .
C16A C -0.5027(4) -0.8514(7) -0.5114(4) 0.012(2) Uani 1 1 d . . . . .
C17A C -0.5322(4) -0.7610(7) -0.5261(4) 0.017(2) Uani 1 1 d . . . . .
H17D H -0.5555 -0.7724 -0.5591 0.026 Uiso 1 1 calc R U . . .
H17E H -0.5069 -0.7113 -0.5358 0.026 Uiso 1 1 calc R U . . .
H17F H -0.5533 -0.7412 -0.4929 0.026 Uiso 1 1 calc R U . . .
C18A C -0.4697(4) -0.8311(7) -0.4560(4) 0.021(2) Uani 1 1 d . . . . .
H18D H -0.4931 -0.8091 -0.4252 0.032 Uiso 1 1 calc R U . . .
H18E H -0.4433 -0.7825 -0.4643 0.032 Uiso 1 1 calc R U . . .
H18F H -0.4519 -0.8892 -0.4436 0.032 Uiso 1 1 calc R U . . .
C19A C -0.4647(4) -0.8743(7) -0.5619(4) 0.016(2) Uani 1 1 d . . . . .
H19D H -0.4443 -0.9311 -0.5525 0.024 Uiso 1 1 calc R U . . .
H19E H -0.4406 -0.8211 -0.5678 0.024 Uiso 1 1 calc R U . . .
H19F H -0.4851 -0.8853 -0.5971 0.024 Uiso 1 1 calc R U . . .
C20A C -0.6791(4) -0.9655(7) -0.7314(4) 0.015(2) Uani 1 1 d . . . . .
C21A C -0.7182(4) -0.9966(7) -0.6919(4) 0.014(2) Uani 1 1 d . . . . .
H21A H -0.7182 -1.0558 -0.6727 0.017 Uiso 1 1 calc R U . . .
C22A C -0.7577(4) -0.9241(7) -0.6856(4) 0.011(2) Uani 1 1 d . . . . .
C23A C -0.7410(4) -0.8479(7) -0.7197(4) 0.012(2) Uani 1 1 d . . . . .
H23A H -0.7596 -0.7899 -0.7234 0.014 Uiso 1 1 calc R U . . .
C24A C -0.6924(4) -0.8687(7) -0.7481(4) 0.013(2) Uani 1 1 d . . . . .
C25A C -0.5433(4) -0.9974(8) -0.7625(5) 0.022(3) Uani 1 1 d . . . . .
H25A H -0.5188 -0.9777 -0.7928 0.034 Uiso 1 1 calc R U . . .
H25B H -0.5366 -1.0636 -0.7524 0.034 Uiso 1 1 calc R U . . .
H25C H -0.5381 -0.9577 -0.7284 0.034 Uiso 1 1 calc R U . . .
C26A C -0.6562(4) -1.1212(8) -0.7829(4) 0.019(2) Uani 1 1 d . . . . .
C27A C -0.6954(4) -1.1793(8) -0.7494(5) 0.025(3) Uani 1 1 d . . . . .
H27D H -0.7302 -1.1492 -0.7514 0.037 Uiso 1 1 calc R U . . .
H27E H -0.6842 -1.1835 -0.7091 0.037 Uiso 1 1 calc R U . . .
H27F H -0.6974 -1.2428 -0.7659 0.037 Uiso 1 1 calc R U . . .
C28A C -0.6810(4) -1.0890(7) -0.8402(5) 0.026(3) Uani 1 1 d . . . . .
H28D H -0.6906 -1.1446 -0.8631 0.039 Uiso 1 1 calc R U . . .
H28E H -0.6556 -1.0507 -0.8617 0.039 Uiso 1 1 calc R U . . .
H28F H -0.7126 -1.0515 -0.8323 0.039 Uiso 1 1 calc R U . . .
C29A C -0.6096(5) -1.1856(8) -0.7972(5) 0.028(3) Uani 1 1 d . . . . .
H29D H -0.5919 -1.2044 -0.7616 0.043 Uiso 1 1 calc R U . . .
H29E H -0.5847 -1.1516 -0.8220 0.043 Uiso 1 1 calc R U . . .
H29F H -0.6224 -1.2419 -0.8174 0.043 Uiso 1 1 calc R U . . .
C30A C -0.8097(4) -0.9313(6) -0.6535(4) 0.014(2) Uani 1 1 d . . . . .
C31A C -0.8183(4) -0.8430(7) -0.6163(4) 0.020(2) Uani 1 1 d . . . . .
H31D H -0.7944 -0.8447 -0.5831 0.029 Uiso 1 1 calc R U . . .
H31E H -0.8548 -0.8415 -0.6027 0.029 Uiso 1 1 calc R U . . .
H31F H -0.8112 -0.7863 -0.6393 0.029 Uiso 1 1 calc R U . . .
C32A C -0.8531(4) -0.9360(8) -0.6996(4) 0.022(3) Uani 1 1 d . . . . .
H32D H -0.8538 -0.8766 -0.7212 0.033 Uiso 1 1 calc R U . . .
H32E H -0.8873 -0.9459 -0.6809 0.033 Uiso 1 1 calc R U . . .
H32F H -0.8458 -0.9885 -0.7259 0.033 Uiso 1 1 calc R U . . .
C33A C -0.8123(4) -1.0201(7) -0.6171(5) 0.020(2) Uani 1 1 d . . . . .
H33D H -0.8075 -1.0756 -0.6418 0.030 Uiso 1 1 calc R U . . .
H33E H -0.8466 -1.0236 -0.5979 0.030 Uiso 1 1 calc R U . . .
H33F H -0.7843 -1.0185 -0.5880 0.030 Uiso 1 1 calc R U . . .
C34A C -0.6666(4) -0.7975(7) -0.7887(4) 0.014(2) Uani 1 1 d . . . . .
C35A C -0.6641(4) -0.8390(7) -0.8500(4) 0.020(2) Uani 1 1 d . . . . .
H35A H -0.6410 -0.8945 -0.8501 0.030 Uiso 1 1 calc R U . . .
H35B H -0.6501 -0.7914 -0.8766 0.030 Uiso 1 1 calc R U . . .
H35C H -0.6995 -0.8575 -0.8623 0.030 Uiso 1 1 calc R U . . .
C36A C -0.6987(4) -0.7059(8) -0.7912(4) 0.021(2) Uani 1 1 d . . . . .
H36A H -0.7341 -0.7196 -0.8059 0.032 Uiso 1 1 calc R U . . .
H36B H -0.6811 -0.6608 -0.8168 0.032 Uiso 1 1 calc R U . . .
H36C H -0.7013 -0.6788 -0.7524 0.032 Uiso 1 1 calc R U . . .
C37A C -0.6103(4) -0.7708(7) -0.7692(4) 0.019(2) Uani 1 1 d . . . . .
H37A H -0.6119 -0.7402 -0.7313 0.028 Uiso 1 1 calc R U . . .
H37B H -0.5947 -0.7273 -0.7972 0.028 Uiso 1 1 calc R U . . .
H37C H -0.5887 -0.8280 -0.7666 0.028 Uiso 1 1 calc R U . . .
Rh2 Rh -0.64787(3) -0.45383(5) -0.46381(3) 0.01062(16) Uani 1 1 d . . . . .
Cl2 Cl -0.66352(9) -0.52301(18) -0.36805(10) 0.0146(5) Uani 1 1 d . . . . .
Cl4 Cl -0.61467(10) -0.31427(18) -0.41753(10) 0.0182(5) Uani 1 1 d . . . . .
Cl3 Cl -0.56381(9) -0.53173(19) -0.44911(10) 0.0155(5) Uani 1 1 d . . . . .
Cl1 Cl -0.58606(10) -0.71932(18) -0.36166(11) 0.0209(6) Uani 1 1 d . . . . .
O1 O -0.6450(3) -0.4031(5) -0.2230(3) 0.0192(16) Uani 1 1 d . . . . .
O2 O -0.7889(3) -0.3577(5) -0.4328(3) 0.0195(17) Uani 1 1 d . . . . .
C23 C -0.6705(4) -0.5323(7) -0.5381(4) 0.013(2) Uani 1 1 d . . . . .
H23 H -0.6580 -0.5941 -0.5461 0.016 Uiso 1 1 calc R U . . .
C21 C -0.6751(4) -0.3731(7) -0.5334(4) 0.014(2) Uani 1 1 d . . . . .
H21 H -0.6668 -0.3081 -0.5377 0.017 Uiso 1 1 calc R U . . .
C17 C -0.5615(4) -0.7003(7) -0.2010(4) 0.019(2) Uani 1 1 d . . . . .
H17A H -0.5796 -0.7364 -0.1709 0.029 Uiso 1 1 calc R U . . .
H17B H -0.5247 -0.6904 -0.1897 0.029 Uiso 1 1 calc R U . . .
H17C H -0.5627 -0.7354 -0.2373 0.029 Uiso 1 1 calc R U . . .
C27 C -0.7688(4) -0.2680(8) -0.5827(4) 0.027(3) Uani 1 1 d . . . . .
H27A H -0.7417 -0.2212 -0.5731 0.041 Uiso 1 1 calc R U . . .
H27B H -0.7938 -0.2404 -0.6101 0.041 Uiso 1 1 calc R U . . .
H27C H -0.7521 -0.3235 -0.6001 0.041 Uiso 1 1 calc R U . . .
C15 C -0.3974(4) -0.5173(8) -0.3151(4) 0.019(2) Uani 1 1 d . . . . .
H15A H -0.3974 -0.5747 -0.2915 0.029 Uiso 1 1 calc R U . . .
H15B H -0.4016 -0.4619 -0.2902 0.029 Uiso 1 1 calc R U . . .
H15C H -0.3640 -0.5126 -0.3361 0.029 Uiso 1 1 calc R U . . .
C31 C -0.5685(4) -0.5295(8) -0.6041(5) 0.022(3) Uani 1 1 d . . . . .
H31A H -0.5547 -0.5510 -0.5669 0.034 Uiso 1 1 calc R U . . .
H31B H -0.5393 -0.5202 -0.6311 0.034 Uiso 1 1 calc R U . . .
H31C H -0.5927 -0.5772 -0.6195 0.034 Uiso 1 1 calc R U . . .
C19 C -0.6466(4) -0.6232(8) -0.2264(4) 0.020(2) Uani 1 1 d . . . . .
H19A H -0.6642 -0.6590 -0.1958 0.030 Uiso 1 1 calc R U . . .
H19B H -0.6472 -0.6599 -0.2622 0.030 Uiso 1 1 calc R U . . .
H19C H -0.6650 -0.5631 -0.2323 0.030 Uiso 1 1 calc R U . . .
C12 C -0.4435(4) -0.5214(7) -0.3585(4) 0.014(2) Uani 1 1 d . . . . .
C14 C -0.4409(4) -0.6132(7) -0.3915(4) 0.019(2) Uani 1 1 d . . . . .
H14A H -0.4055 -0.6215 -0.4074 0.029 Uiso 1 1 calc R U . . .
H14B H -0.4667 -0.6120 -0.4230 0.029 Uiso 1 1 calc R U . . .
H14C H -0.4490 -0.6659 -0.3655 0.029 Uiso 1 1 calc R U . . .
C25 C -0.7588(4) -0.3341(7) -0.4815(4) 0.014(2) Uani 1 1 d . . . . .
H25 H -0.7367 -0.2786 -0.4701 0.017 Uiso 1 1 calc R U . . .
C00X C -0.7872(4) -0.6193(7) -0.5407(5) 0.022(2) Uani 1 1 d . . . . .
H00A H -0.7643 -0.6328 -0.5737 0.032 Uiso 1 1 calc R U . . .
H00B H -0.8108 -0.5668 -0.5501 0.032 Uiso 1 1 calc R U . . .
H00C H -0.8081 -0.6755 -0.5315 0.032 Uiso 1 1 calc R U . . .
C29 C -0.8397(4) -0.3693(8) -0.5429(5) 0.031(3) Uani 1 1 d . . . . .
H29A H -0.8664 -0.3399 -0.5676 0.047 Uiso 1 1 calc R U . . .
H29B H -0.8563 -0.3923 -0.5075 0.047 Uiso 1 1 calc R U . . .
H29C H -0.8234 -0.4223 -0.5634 0.047 Uiso 1 1 calc R U . . .
C00Y C -0.7205(4) -0.6816(7) -0.4714(5) 0.022(2) Uani 1 1 d . . . . .
H00D H -0.7444 -0.7299 -0.4561 0.033 Uiso 1 1 calc R U . . .
H00E H -0.6943 -0.6652 -0.4420 0.033 Uiso 1 1 calc R U . . .
H00F H -0.7026 -0.7061 -0.5057 0.033 Uiso 1 1 calc R U . . .
C11 C -0.5383(4) -0.2345(8) -0.2740(4) 0.024(3) Uani 1 1 d . . . . .
H11A H -0.5048 -0.2684 -0.2776 0.036 Uiso 1 1 calc R U . . .
H11B H -0.5317 -0.1704 -0.2599 0.036 Uiso 1 1 calc R U . . .
H11C H -0.5555 -0.2313 -0.3118 0.036 Uiso 1 1 calc R U . . .
C1 C -0.5672(4) -0.4502(7) -0.2767(4) 0.011(2) Uani 1 1 d . . . . .
C13 C -0.4386(4) -0.4380(7) -0.4003(5) 0.020(2) Uani 1 1 d . . . . .
H13A H -0.4369 -0.3789 -0.3784 0.031 Uiso 1 1 calc R U . . .
H13B H -0.4694 -0.4367 -0.4259 0.031 Uiso 1 1 calc R U . . .
H13C H -0.4065 -0.4451 -0.4233 0.031 Uiso 1 1 calc R U . . .
C01K C -0.7889(4) -0.5690(7) -0.4366(4) 0.019(2) Uani 1 1 d . . . . .
H01A H -0.8115 -0.5153 -0.4466 0.029 Uiso 1 1 calc R U . . .
H01B H -0.7674 -0.5528 -0.4030 0.029 Uiso 1 1 calc R U . . .
H01C H -0.8108 -0.6240 -0.4277 0.029 Uiso 1 1 calc R U . . .
C014 C -0.7527(4) -0.5921(7) -0.4878(4) 0.016(2) Uani 1 1 d . . . . .
C2 C -0.5282(4) -0.4338(7) -0.3203(4) 0.012(2) Uani 1 1 d . U . . .
H2 H -0.5255 -0.3786 -0.3435 0.015 Uiso 1 1 calc R U . . .
C16 C -0.5888(4) -0.6038(8) -0.2088(4) 0.016(2) Uani 1 1 d . . . . .
C02F C -0.7979(4) -0.2974(7) -0.5279(4) 0.017(2) Uani 1 1 d . . . . .
C18 C -0.5872(4) -0.5543(7) -0.1497(4) 0.020(2) Uani 1 1 d . . . . .
H18A H -0.6070 -0.4950 -0.1517 0.030 Uiso 1 1 calc R U . . .
H18B H -0.5506 -0.5409 -0.1392 0.030 Uiso 1 1 calc R U . . .
H18C H -0.6031 -0.5955 -0.1205 0.030 Uiso 1 1 calc R U . . .
C3 C -0.4938(4) -0.5139(7) -0.3232(4) 0.012(2) Uani 1 1 d . U . . .
C20 C -0.7203(4) -0.4097(7) -0.5030(4) 0.012(2) Uani 1 1 d . . . . .
C4 C -0.5134(4) -0.5812(7) -0.2834(4) 0.014(2) Uani 1 1 d . . . . .
H4 H -0.4983 -0.6417 -0.2770 0.016 Uiso 1 1 calc R U . . .
C22 C -0.6448(4) -0.4488(8) -0.5559(4) 0.015(2) Uani 1 1 d . . . . .
C5 C -0.5592(4) -0.5461(7) -0.2539(4) 0.011(2) Uani 1 1 d . . . . .
C24 C -0.7170(4) -0.5126(7) -0.5069(4) 0.013(2) Uani 1 1 d . . . . .
C6 C -0.6044(4) -0.3715(7) -0.2606(4) 0.012(2) Uani 1 1 d . . . . .
H6 H -0.6213 -0.3476 -0.2967 0.014 Uiso 1 1 calc R U . . .
C26 C -0.7621(4) -0.3439(8) -0.3794(4) 0.025(3) Uani 1 1 d . . . . .
H26A H -0.7495 -0.2786 -0.3770 0.037 Uiso 1 1 calc R U . . .
H26B H -0.7320 -0.3872 -0.3771 0.037 Uiso 1 1 calc R U . . .
H26C H -0.7863 -0.3565 -0.3474 0.037 Uiso 1 1 calc R U . . .
C7 C -0.6973(4) -0.3834(8) -0.2416(4) 0.021(2) Uani 1 1 d . . . . .
H7A H -0.7053 -0.4210 -0.2760 0.032 Uiso 1 1 calc R U . . .
H7B H -0.7005 -0.3161 -0.2508 0.032 Uiso 1 1 calc R U . . .
H7C H -0.7222 -0.3996 -0.2108 0.032 Uiso 1 1 calc R U . . .
C28 C -0.8238(4) -0.2068(8) -0.5029(5) 0.028(3) Uani 1 1 d . . . . .
H28A H -0.7964 -0.1599 -0.4946 0.043 Uiso 1 1 calc R U . . .
H28B H -0.8426 -0.2225 -0.4673 0.043 Uiso 1 1 calc R U . . .
H28C H -0.8486 -0.1807 -0.5310 0.043 Uiso 1 1 calc R U . . .
C8 C -0.5742(4) -0.2870(7) -0.2315(4) 0.014(2) Uani 1 1 d . . . . .
C30 C -0.5978(4) -0.4369(7) -0.5960(4) 0.017(2) Uani 1 1 d . . . . .
C9 C -0.5411(4) -0.3207(8) -0.1805(4) 0.025(3) Uani 1 1 d . . . . .
H9A H -0.5139 -0.3642 -0.1943 0.037 Uiso 1 1 calc R U . . .
H9B H -0.5638 -0.3533 -0.1527 0.037 Uiso 1 1 calc R U . . .
H9C H -0.5245 -0.2663 -0.1619 0.037 Uiso 1 1 calc R U . . .
C32 C -0.5598(4) -0.3617(8) -0.5718(4) 0.020(2) Uani 1 1 d . . . . .
H32A H -0.5493 -0.3792 -0.5326 0.030 Uiso 1 1 calc R U . . .
H32B H -0.5774 -0.3002 -0.5711 0.030 Uiso 1 1 calc R U . . .
H32C H -0.5284 -0.3581 -0.5963 0.030 Uiso 1 1 calc R U . . .
C10 C -0.6156(4) -0.2153(7) -0.2101(5) 0.026(3) Uani 1 1 d . . . . .
H10A H -0.5977 -0.1616 -0.1920 0.039 Uiso 1 1 calc R U . . .
H10B H -0.6387 -0.2457 -0.1818 0.039 Uiso 1 1 calc R U . . .
H10C H -0.6366 -0.1929 -0.2428 0.039 Uiso 1 1 calc R U . . .
C33 C -0.6196(5) -0.4018(9) -0.6535(5) 0.035(3) Uani 1 1 d . . . . .
H33A H -0.5912 -0.3996 -0.6821 0.053 Uiso 1 1 calc R U . . .
H33B H -0.6344 -0.3383 -0.6485 0.053 Uiso 1 1 calc R U . . .
H33C H -0.6473 -0.4448 -0.6669 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 Cl2 2.426(2) . ?
Rh1 Cl3 2.442(2) . ?
Rh1 Cl1 2.376(3) . ?
Rh1 C1 2.184(10) . ?
Rh1 C2 2.133(10) . ?
Rh1 C3 2.134(9) . ?
Rh1 C4 2.099(9) . ?
Rh1 C5 2.150(9) . ?
Rh1A Cl1A 2.408(3) . ?
Rh1A Cl2A 2.458(2) . ?
Rh1A Cl3A 2.431(2) . ?
Rh1A C1A 2.138(10) . ?
Rh1A C2A 2.096(9) . ?
Rh1A C3A 2.139(9) . ?
Rh1A C4A 2.124(10) . ?
Rh1A C5A 2.173(9) . ?
Rh2A Cl2A 2.432(2) . ?
Rh2A Cl3A 2.447(2) . ?
Rh2A Cl4A 2.357(3) . ?
Rh2A C20A 2.155(10) . ?
Rh2A C21A 2.113(10) . ?
Rh2A C22A 2.132(9) . ?
Rh2A C23A 2.099(9) . ?
Rh2A C24A 2.120(9) . ?
O1A C6A 1.409(11) . ?
O1A C7A 1.419(11) . ?
O2A C02G 1.430(11) . ?
O2A C25A 1.433(11) . ?
C1A C2A 1.436(13) . ?
C1A C5A 1.455(13) . ?
C1A C6A 1.538(13) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.405(13) . ?
C02G H02G 1.0000 . ?
C02G C20A 1.526(14) . ?
C02G C26A 1.552(13) . ?
C3A C4A 1.426(13) . ?
C3A C12A 1.529(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.435(13) . ?
C5A C16A 1.511(13) . ?
C6A H6A 1.0000 . ?
C6A C8A 1.565(13) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.507(13) . ?
C8A C10A 1.525(14) . ?
C8A C11A 1.544(14) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A C13A 1.522(14) . ?
C12A C14A 1.521(14) . ?
C12A C15A 1.534(13) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.521(13) . ?
C16A C18A 1.563(13) . ?
C16A C19A 1.552(12) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A C21A 1.420(13) . ?
C20A C24A 1.462(13) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.442(13) . ?
C22A C23A 1.404(13) . ?
C22A C30A 1.518(13) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.431(13) . ?
C24A C34A 1.528(13) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.507(14) . ?
C26A C28A 1.542(14) . ?
C26A C29A 1.529(14) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A C31A 1.536(13) . ?
C30A C32A 1.536(13) . ?
C30A C33A 1.518(13) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A C35A 1.541(13) . ?
C34A C36A 1.533(14) . ?
C34A C37A 1.544(13) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
Rh2 Cl2 2.461(2) . ?
Rh2 Cl4 2.402(3) . ?
Rh2 Cl3 2.426(2) . ?
Rh2 C23 2.129(10) . ?
Rh2 C21 2.095(9) . ?
Rh2 C20 2.144(9) . ?
Rh2 C22 2.139(9) . ?
Rh2 C24 2.185(9) . ?
O1 C6 1.423(11) . ?
O1 C7 1.423(11) . ?
O2 C25 1.405(11) . ?
O2 C26 1.429(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.412(13) . ?
C23 C24 1.412(13) . ?
C21 H21 0.9500 . ?
C21 C20 1.443(13) . ?
C21 C22 1.418(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.544(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C02F 1.529(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.544(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.519(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C16 1.547(13) . ?
C12 C14 1.512(13) . ?
C12 C13 1.533(13) . ?
C12 C3 1.519(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C02F 1.555(13) . ?
C25 C20 1.531(13) . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00C 0.9800 . ?
C00X C014 1.555(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C02F 1.509(14) . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Y C014 1.554(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.536(13) . ?
C1 C2 1.435(13) . ?
C1 C5 1.472(13) . ?
C1 C6 1.507(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C01K H01A 0.9800 . ?
C01K H01B 0.9800 . ?
C01K H01C 0.9800 . ?
C01K C014 1.536(13) . ?
C014 C24 1.512(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.433(13) . ?
C16 C18 1.541(13) . ?
C16 C5 1.525(13) . ?
C02F C28 1.553(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C4 1.419(13) . ?
C20 C24 1.463(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.438(13) . ?
C22 C30 1.523(13) . ?
C6 H6 1.0000 . ?
C6 C8 1.574(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 C9 1.527(13) . ?
C8 C10 1.542(13) . ?
C30 C32 1.542(14) . ?
C30 C33 1.529(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
Cl2 Rh1 Cl3 80.82(8) . . ?
Cl1 Rh1 Cl2 90.41(9) . . ?
Cl1 Rh1 Cl3 89.42(9) . . ?
C1 Rh1 Cl2 94.7(3) . . ?
C1 Rh1 Cl3 128.3(3) . . ?
C1 Rh1 Cl1 142.3(3) . . ?
C2 Rh1 Cl2 113.9(3) . . ?
C2 Rh1 Cl3 96.4(3) . . ?
C2 Rh1 Cl1 155.6(3) . . ?
C2 Rh1 C1 38.8(3) . . ?
C2 Rh1 C3 39.2(3) . . ?
C2 Rh1 C5 66.6(4) . . ?
C3 Rh1 Cl2 152.9(3) . . ?
C3 Rh1 Cl3 96.8(3) . . ?
C3 Rh1 Cl1 116.6(3) . . ?
C3 Rh1 C1 65.5(4) . . ?
C3 Rh1 C5 66.8(4) . . ?
C4 Rh1 Cl2 149.3(3) . . ?
C4 Rh1 Cl3 129.7(3) . . ?
C4 Rh1 Cl1 92.7(3) . . ?
C4 Rh1 C1 65.2(4) . . ?
C4 Rh1 C2 65.4(4) . . ?
C4 Rh1 C3 39.2(3) . . ?
C4 Rh1 C5 39.5(4) . . ?
C5 Rh1 Cl2 110.3(3) . . ?
C5 Rh1 Cl3 162.2(3) . . ?
C5 Rh1 Cl1 104.0(3) . . ?
C5 Rh1 C1 39.7(3) . . ?
Cl1A Rh1A Cl2A 90.10(9) . . ?
Cl1A Rh1A Cl3A 89.48(9) . . ?
Cl3A Rh1A Cl2A 80.29(8) . . ?
C1A Rh1A Cl1A 102.9(3) . . ?
C1A Rh1A Cl2A 111.1(3) . . ?
C1A Rh1A Cl3A 162.8(3) . . ?
C1A Rh1A C3A 66.2(4) . . ?
C1A Rh1A C5A 39.4(3) . . ?
C2A Rh1A Cl1A 90.5(3) . . ?
C2A Rh1A Cl2A 149.7(2) . . ?
C2A Rh1A Cl3A 130.0(2) . . ?
C2A Rh1A C1A 39.6(3) . . ?
C2A Rh1A C3A 38.7(3) . . ?
C2A Rh1A C4A 65.0(4) . . ?
C2A Rh1A C5A 65.7(4) . . ?
C3A Rh1A Cl1A 114.4(3) . . ?
C3A Rh1A Cl2A 155.4(3) . . ?
C3A Rh1A Cl3A 98.0(3) . . ?
C3A Rh1A C5A 65.8(4) . . ?
C4A Rh1A Cl1A 153.2(3) . . ?
C4A Rh1A Cl2A 116.5(3) . . ?
C4A Rh1A Cl3A 97.9(3) . . ?
C4A Rh1A C1A 65.8(4) . . ?
C4A Rh1A C3A 39.1(3) . . ?
C4A Rh1A C5A 39.0(3) . . ?
C5A Rh1A Cl1A 141.1(3) . . ?
C5A Rh1A Cl2A 96.1(3) . . ?
C5A Rh1A Cl3A 129.4(3) . . ?
Cl2A Rh2A Cl3A 80.49(8) . . ?
Cl4A Rh2A Cl2A 91.05(9) . . ?
Cl4A Rh2A Cl3A 89.20(9) . . ?
C20A Rh2A Cl2A 92.7(3) . . ?
C20A Rh2A Cl3A 130.6(3) . . ?
C20A Rh2A Cl4A 140.1(3) . . ?
C21A Rh2A Cl2A 110.9(3) . . ?
C21A Rh2A Cl3A 98.4(3) . . ?
C21A Rh2A Cl4A 157.6(3) . . ?
C21A Rh2A C20A 38.8(4) . . ?
C21A Rh2A C22A 39.7(3) . . ?
C21A Rh2A C24A 66.6(4) . . ?
C22A Rh2A Cl2A 150.3(3) . . ?
C22A Rh2A Cl3A 97.4(3) . . ?
C22A Rh2A Cl4A 118.6(3) . . ?
C22A Rh2A C20A 66.0(4) . . ?
C23A Rh2A Cl2A 150.2(3) . . ?
C23A Rh2A Cl3A 129.0(3) . . ?
C23A Rh2A Cl4A 93.4(3) . . ?
C23A Rh2A C20A 65.6(4) . . ?
C23A Rh2A C21A 65.4(4) . . ?
C23A Rh2A C22A 38.7(3) . . ?
C23A Rh2A C24A 39.6(4) . . ?
C24A Rh2A Cl2A 110.7(3) . . ?
C24A Rh2A Cl3A 163.5(3) . . ?
C24A Rh2A Cl4A 102.3(3) . . ?
C24A Rh2A C20A 40.0(4) . . ?
C24A Rh2A C22A 66.7(4) . . ?
Rh2A Cl2A Rh1A 97.01(8) . . ?
Rh1A Cl3A Rh2A 97.33(8) . . ?
C6A O1A C7A 113.6(8) . . ?
C02G O2A C25A 115.5(8) . . ?
C2A C1A Rh1A 68.6(5) . . ?
C2A C1A C5A 106.5(8) . . ?
C2A C1A C6A 115.4(9) . . ?
C5A C1A Rh1A 71.6(5) . . ?
C5A C1A C6A 137.8(9) . . ?
C6A C1A Rh1A 127.9(7) . . ?
Rh1A C2A H2A 122.8 . . ?
C1A C2A Rh1A 71.8(6) . . ?
C1A C2A H2A 124.7 . . ?
C3A C2A Rh1A 72.3(5) . . ?
C3A C2A C1A 110.5(9) . . ?
C3A C2A H2A 124.7 . . ?
O2A C02G H02G 107.9 . . ?
O2A C02G C20A 110.8(8) . . ?
O2A C02G C26A 108.8(8) . . ?
C20A C02G H02G 107.9 . . ?
C20A C02G C26A 113.5(8) . . ?
C26A C02G H02G 107.9 . . ?
C2A C3A Rh1A 69.0(5) . . ?
C2A C3A C4A 106.5(9) . . ?
C2A C3A C12A 125.6(9) . . ?
C4A C3A Rh1A 69.9(5) . . ?
C4A C3A C12A 127.8(9) . . ?
C12A C3A Rh1A 128.6(7) . . ?
Rh1A C4A H4A 123.2 . . ?
C3A C4A Rh1A 71.0(5) . . ?
C3A C4A H4A 125.0 . . ?
C3A C4A C5A 110.0(9) . . ?
C5A C4A Rh1A 72.4(5) . . ?
C5A C4A H4A 125.0 . . ?
C1A C5A Rh1A 69.0(5) . . ?
C1A C5A C16A 134.5(9) . . ?
C4A C5A Rh1A 68.6(5) . . ?
C4A C5A C1A 106.4(8) . . ?
C4A C5A C16A 119.0(9) . . ?
C16A C5A Rh1A 129.9(7) . . ?
O1A C6A C1A 116.6(8) . . ?
O1A C6A H6A 105.5 . . ?
O1A C6A C8A 108.2(8) . . ?
C1A C6A H6A 105.5 . . ?
C1A C6A C8A 114.5(8) . . ?
C8A C6A H6A 105.5 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9A C8A C6A 111.2(8) . . ?
C9A C8A C10A 110.9(9) . . ?
C9A C8A C11A 108.1(9) . . ?
C10A C8A C6A 111.1(9) . . ?
C10A C8A C11A 108.7(9) . . ?
C11A C8A C6A 106.7(8) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C3A C12A C15A 105.5(8) . . ?
C13A C12A C3A 110.3(8) . . ?
C13A C12A C15A 110.1(9) . . ?
C14A C12A C3A 111.2(8) . . ?
C14A C12A C13A 110.3(9) . . ?
C14A C12A C15A 109.4(8) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C5A C16A C17A 113.1(8) . . ?
C5A C16A C18A 105.8(8) . . ?
C5A C16A C19A 113.4(8) . . ?
C17A C16A C18A 107.1(8) . . ?
C17A C16A C19A 108.3(8) . . ?
C19A C16A C18A 109.0(8) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C02G C20A Rh2A 128.9(6) . . ?
C21A C20A Rh2A 69.0(6) . . ?
C21A C20A C02G 118.6(9) . . ?
C21A C20A C24A 107.5(9) . . ?
C24A C20A Rh2A 68.7(5) . . ?
C24A C20A C02G 133.9(9) . . ?
Rh2A C21A H21A 123.3 . . ?
C20A C21A Rh2A 72.2(6) . . ?
C20A C21A H21A 125.3 . . ?
C20A C21A C22A 109.3(9) . . ?
C22A C21A Rh2A 70.8(5) . . ?
C22A C21A H21A 125.3 . . ?
C21A C22A Rh2A 69.5(5) . . ?
C21A C22A C30A 127.4(9) . . ?
C23A C22A Rh2A 69.4(5) . . ?
C23A C22A C21A 106.3(8) . . ?
C23A C22A C30A 126.1(8) . . ?
C30A C22A Rh2A 130.2(7) . . ?
Rh2A C23A H23A 124.3 . . ?
C22A C23A Rh2A 71.9(5) . . ?
C22A C23A H23A 124.4 . . ?
C22A C23A C24A 111.2(9) . . ?
C24A C23A Rh2A 71.0(5) . . ?
C24A C23A H23A 124.4 . . ?
C20A C24A Rh2A 71.3(5) . . ?
C20A C24A C34A 133.1(9) . . ?
C23A C24A Rh2A 69.4(5) . . ?
C23A C24A C20A 105.7(8) . . ?
C23A C24A C34A 121.2(9) . . ?
C34A C24A Rh2A 125.9(7) . . ?
O2A C25A H25A 109.5 . . ?
O2A C25A H25B 109.5 . . ?
O2A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C27A C26A C02G 113.1(8) . . ?
C27A C26A C28A 109.6(9) . . ?
C27A C26A C29A 107.4(9) . . ?
C28A C26A C02G 109.9(9) . . ?
C29A C26A C02G 109.0(9) . . ?
C29A C26A C28A 107.7(9) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C22A C30A C31A 110.2(8) . . ?
C22A C30A C32A 106.6(8) . . ?
C22A C30A C33A 111.5(8) . . ?
C31A C30A C32A 109.0(8) . . ?
C33A C30A C31A 110.8(9) . . ?
C33A C30A C32A 108.7(8) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C24A C34A C35A 109.6(8) . . ?
C24A C34A C36A 110.7(8) . . ?
C24A C34A C37A 112.1(8) . . ?
C35A C34A C37A 109.0(8) . . ?
C36A C34A C35A 108.0(8) . . ?
C36A C34A C37A 107.2(8) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34A C37A H37A 109.5 . . ?
C34A C37A H37B 109.5 . . ?
C34A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Cl4 Rh2 Cl2 88.88(9) . . ?
Cl4 Rh2 Cl3 90.15(9) . . ?
Cl3 Rh2 Cl2 80.45(8) . . ?
C23 Rh2 Cl2 118.7(3) . . ?
C23 Rh2 Cl4 152.3(3) . . ?
C23 Rh2 Cl3 96.5(3) . . ?
C23 Rh2 C20 65.0(4) . . ?
C23 Rh2 C22 38.6(4) . . ?
C23 Rh2 C24 38.2(3) . . ?
C21 Rh2 Cl2 149.3(3) . . ?
C21 Rh2 Cl4 90.7(3) . . ?
C21 Rh2 Cl3 130.3(3) . . ?
C21 Rh2 C23 64.6(4) . . ?
C21 Rh2 C20 39.8(4) . . ?
C21 Rh2 C22 39.1(4) . . ?
C21 Rh2 C24 65.8(4) . . ?
C20 Rh2 Cl2 111.1(3) . . ?
C20 Rh2 Cl4 104.5(3) . . ?
C20 Rh2 Cl3 161.1(3) . . ?
C20 Rh2 C24 39.5(4) . . ?
C22 Rh2 Cl2 157.1(3) . . ?
C22 Rh2 Cl4 114.0(3) . . ?
C22 Rh2 Cl3 97.1(3) . . ?
C22 Rh2 C20 66.3(4) . . ?
C22 Rh2 C24 65.5(4) . . ?
C24 Rh2 Cl2 97.6(3) . . ?
C24 Rh2 Cl4 143.1(3) . . ?
C24 Rh2 Cl3 126.7(3) . . ?
Rh1 Cl2 Rh2 96.76(8) . . ?
Rh2 Cl3 Rh1 97.27(8) . . ?
C6 O1 C7 115.3(8) . . ?
C25 O2 C26 113.9(8) . . ?
Rh2 C23 H23 123.3 . . ?
C22 C23 Rh2 71.0(6) . . ?
C22 C23 H23 124.1 . . ?
C22 C23 C24 111.8(9) . . ?
C24 C23 Rh2 73.0(6) . . ?
C24 C23 H23 124.1 . . ?
Rh2 C21 H21 122.5 . . ?
C20 C21 Rh2 72.0(5) . . ?
C20 C21 H21 125.1 . . ?
C22 C21 Rh2 72.1(5) . . ?
C22 C21 H21 125.1 . . ?
C22 C21 C20 109.9(9) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C02F C27 H27A 109.5 . . ?
C02F C27 H27B 109.5 . . ?
C02F C27 H27C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
C14 C12 C15 109.3(8) . . ?
C14 C12 C13 109.7(9) . . ?
C14 C12 C3 111.7(8) . . ?
C13 C12 C15 108.8(8) . . ?
C3 C12 C15 106.5(8) . . ?
C3 C12 C13 110.8(8) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C25 H25 106.2 . . ?
O2 C25 C02F 106.7(7) . . ?
O2 C25 C20 116.3(8) . . ?
C02F C25 H25 106.2 . . ?
C20 C25 H25 106.2 . . ?
C20 C25 C02F 114.5(8) . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C014 C00X H00A 109.5 . . ?
C014 C00X H00B 109.5 . . ?
C014 C00X H00C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C02F C29 H29A 109.5 . . ?
C02F C29 H29B 109.5 . . ?
C02F C29 H29C 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
C014 C00Y H00D 109.5 . . ?
C014 C00Y H00E 109.5 . . ?
C014 C00Y H00F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C2 C1 Rh1 68.7(5) . . ?
C2 C1 C5 108.0(8) . . ?
C2 C1 C6 119.2(9) . . ?
C5 C1 Rh1 68.9(5) . . ?
C5 C1 C6 132.8(8) . . ?
C6 C1 Rh1 130.6(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H01A C01K H01B 109.5 . . ?
H01A C01K H01C 109.5 . . ?
H01B C01K H01C 109.5 . . ?
C014 C01K H01A 109.5 . . ?
C014 C01K H01B 109.5 . . ?
C014 C01K H01C 109.5 . . ?
C00Y C014 C00X 106.7(8) . . ?
C01K C014 C00X 109.1(8) . . ?
C01K C014 C00Y 107.4(8) . . ?
C24 C014 C00X 106.8(8) . . ?
C24 C014 C00Y 111.3(8) . . ?
C24 C014 C01K 115.2(8) . . ?
Rh1 C2 H2 123.2 . . ?
C1 C2 Rh1 72.5(6) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Rh1 70.4(5) . . ?
C3 C2 C1 109.0(9) . . ?
C3 C2 H2 125.5 . . ?
C17 C16 C19 107.5(9) . . ?
C18 C16 C17 106.6(8) . . ?
C18 C16 C19 109.9(8) . . ?
C5 C16 C17 109.4(8) . . ?
C5 C16 C19 112.4(8) . . ?
C5 C16 C18 110.8(8) . . ?
C27 C02F C25 110.9(8) . . ?
C27 C02F C28 106.9(9) . . ?
C29 C02F C27 109.4(9) . . ?
C29 C02F C25 112.5(9) . . ?
C29 C02F C28 110.3(9) . . ?
C28 C02F C25 106.7(8) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C3 Rh1 129.3(7) . . ?
C2 C3 Rh1 70.3(5) . . ?
C2 C3 C12 126.3(9) . . ?
C4 C3 Rh1 69.1(5) . . ?
C4 C3 C12 126.8(9) . . ?
C4 C3 C2 106.7(9) . . ?
C21 C20 Rh2 68.3(5) . . ?
C21 C20 C25 114.5(9) . . ?
C21 C20 C24 106.3(8) . . ?
C25 C20 Rh2 127.7(6) . . ?
C24 C20 Rh2 71.8(5) . . ?
C24 C20 C25 138.8(9) . . ?
Rh1 C4 H4 123.3 . . ?
C3 C4 Rh1 71.7(5) . . ?
C3 C4 H4 124.4 . . ?
C3 C4 C5 111.3(9) . . ?
C5 C4 Rh1 72.1(5) . . ?
C5 C4 H4 124.4 . . ?
C23 C22 Rh2 70.3(6) . . ?
C23 C22 C21 105.9(9) . . ?
C23 C22 C30 129.3(9) . . ?
C21 C22 Rh2 68.8(5) . . ?
C21 C22 C30 124.5(9) . . ?
C30 C22 Rh2 130.0(7) . . ?
C1 C5 Rh1 71.4(5) . . ?
C1 C5 C16 132.3(9) . . ?
C16 C5 Rh1 124.7(7) . . ?
C4 C5 Rh1 68.3(5) . . ?
C4 C5 C1 105.0(8) . . ?
C4 C5 C16 122.7(9) . . ?
C23 C24 Rh2 68.8(5) . . ?
C23 C24 C014 120.3(9) . . ?
C23 C24 C20 106.0(9) . . ?
C014 C24 Rh2 129.1(7) . . ?
C20 C24 Rh2 68.8(5) . . ?
C20 C24 C014 133.6(9) . . ?
O1 C6 C1 111.9(8) . . ?
O1 C6 H6 108.1 . . ?
O1 C6 C8 109.1(7) . . ?
C1 C6 H6 108.1 . . ?
C1 C6 C8 111.3(8) . . ?
C8 C6 H6 108.1 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C02F C28 H28A 109.5 . . ?
C02F C28 H28B 109.5 . . ?
C02F C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C8 C6 112.3(8) . . ?
C11 C8 C10 107.0(8) . . ?
C9 C8 C11 108.8(9) . . ?
C9 C8 C6 111.3(8) . . ?
C9 C8 C10 109.3(8) . . ?
C10 C8 C6 108.0(8) . . ?
C31 C30 C22 111.3(9) . . ?
C31 C30 C32 109.5(9) . . ?
C31 C30 C33 110.5(9) . . ?
C22 C30 C32 110.1(8) . . ?
C22 C30 C33 106.6(8) . . ?
C33 C30 C32 108.7(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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 -61.3(7) . . . . ?
Rh1 C1 C5 C16 -120.4(11) . . . . ?
Rh1 C1 C5 C4 60.4(6) . . . . ?
Rh1 C1 C6 O1 85.9(10) . . . . ?
Rh1 C1 C6 C8 -151.7(7) . . . . ?
Rh1 C2 C3 C12 124.9(10) . . . . ?
Rh1 C2 C3 C4 -59.9(6) . . . . ?
Rh1 C3 C4 C5 -61.7(7) . . . . ?
Rh1 C4 C5 C1 -62.5(6) . . . . ?
Rh1 C4 C5 C16 118.2(9) . . . . ?
Rh1A C1A C2A C3A -62.3(7) . . . . ?
Rh1A C1A C5A C4A 58.7(6) . . . . ?
Rh1A C1A C5A C16A -125.9(11) . . . . ?
Rh1A C1A C6A O1A 65.6(12) . . . . ?
Rh1A C1A C6A C8A -166.6(7) . . . . ?
Rh1A C2A C3A C4A -60.1(6) . . . . ?
Rh1A C2A C3A C12A 123.1(9) . . . . ?
Rh1A C3A C4A C5A -62.2(7) . . . . ?
Rh1A C3A C12A C13A 41.6(12) . . . . ?
Rh1A C3A C12A C14A -81.0(10) . . . . ?
Rh1A C3A C12A C15A 160.4(7) . . . . ?
Rh1A C4A C5A C1A -58.9(6) . . . . ?
Rh1A C4A C5A C16A 124.8(8) . . . . ?
Rh1A C5A C16A C17A 48.8(12) . . . . ?
Rh1A C5A C16A C18A 165.7(7) . . . . ?
Rh1A C5A C16A C19A -74.9(11) . . . . ?
Rh2A C20A C21A C22A 61.4(7) . . . . ?
Rh2A C20A C24A C23A -61.2(6) . . . . ?
Rh2A C20A C24A C34A 122.0(11) . . . . ?
Rh2A C21A C22A C23A 59.9(6) . . . . ?
Rh2A C21A C22A C30A -125.6(10) . . . . ?
Rh2A C22A C23A C24A 60.4(7) . . . . ?
Rh2A C22A C30A C31A 40.9(12) . . . . ?
Rh2A C22A C30A C32A 159.0(7) . . . . ?
Rh2A C22A C30A C33A -82.5(11) . . . . ?
Rh2A C23A C24A C20A 62.5(6) . . . . ?
Rh2A C23A C24A C34A -120.3(9) . . . . ?
Rh2A C24A C34A C35A 157.0(7) . . . . ?
Rh2A C24A C34A C36A -83.9(10) . . . . ?
Rh2A C24A C34A C37A 35.8(12) . . . . ?
O1A C6A C8A C9A 172.7(9) . . . . ?
O1A C6A C8A C10A 48.6(11) . . . . ?
O1A C6A C8A C11A -69.6(10) . . . . ?
O2A C02G C20A Rh2A -87.4(10) . . . . ?
O2A C02G C20A C21A -172.5(8) . . . . ?
O2A C02G C20A C24A 10.1(15) . . . . ?
O2A C02G C26A C27A 176.3(8) . . . . ?
O2A C02G C26A C28A -60.8(11) . . . . ?
O2A C02G C26A C29A 57.0(11) . . . . ?
C1A C2A C3A Rh1A 62.0(7) . . . . ?
C1A C2A C3A C4A 1.9(11) . . . . ?
C1A C2A C3A C12A -174.9(9) . . . . ?
C1A C5A C16A C17A 148.4(10) . . . . ?
C1A C5A C16A C18A -94.7(12) . . . . ?
C1A C5A C16A C19A 24.7(15) . . . . ?
C1A C6A C8A C9A 40.8(12) . . . . ?
C1A C6A C8A C10A -83.2(11) . . . . ?
C1A C6A C8A C11A 158.5(9) . . . . ?
C2A C1A C5A Rh1A -60.0(6) . . . . ?
C2A C1A C5A C4A -1.3(10) . . . . ?
C2A C1A C5A C16A 174.1(10) . . . . ?
C2A C1A C6A O1A 147.5(9) . . . . ?
C2A C1A C6A C8A -84.8(11) . . . . ?
C2A C3A C4A Rh1A 59.5(6) . . . . ?
C2A C3A C4A C5A -2.7(11) . . . . ?
C2A C3A C12A C13A -48.8(13) . . . . ?
C2A C3A C12A C14A -171.5(9) . . . . ?
C2A C3A C12A C15A 70.0(12) . . . . ?
C02G C20A C21A Rh2A 123.8(8) . . . . ?
C02G C20A C21A C22A -174.8(8) . . . . ?
C02G C20A C24A Rh2A -124.1(11) . . . . ?
C02G C20A C24A C23A 174.7(10) . . . . ?
C02G C20A C24A C34A -2.0(18) . . . . ?
C3A C4A C5A Rh1A 61.4(7) . . . . ?
C3A C4A C5A C1A 2.5(10) . . . . ?
C3A C4A C5A C16A -173.8(8) . . . . ?
C4A C3A C12A C13A 135.1(10) . . . . ?
C4A C3A C12A C14A 12.4(14) . . . . ?
C4A C3A C12A C15A -106.1(11) . . . . ?
C4A C5A C16A C17A -36.6(12) . . . . ?
C4A C5A C16A C18A 80.3(10) . . . . ?
C4A C5A C16A C19A -160.3(8) . . . . ?
C5A C1A C2A Rh1A 61.9(6) . . . . ?
C5A C1A C2A C3A -0.4(11) . . . . ?
C5A C1A C6A O1A -39.6(16) . . . . ?
C5A C1A C6A C8A 88.1(14) . . . . ?
C6A C1A C2A Rh1A -123.0(8) . . . . ?
C6A C1A C2A C3A 174.7(8) . . . . ?
C6A C1A C5A Rh1A 126.7(12) . . . . ?
C6A C1A C5A C4A -174.6(11) . . . . ?
C6A C1A C5A C16A 0.8(19) . . . . ?
C7A O1A C6A C1A -83.5(11) . . . . ?
C7A O1A C6A C8A 145.7(8) . . . . ?
C12A C3A C4A Rh1A -123.8(10) . . . . ?
C12A C3A C4A C5A 174.0(9) . . . . ?
C20A C02G C26A C27A -59.8(11) . . . . ?
C20A C02G C26A C28A 63.0(11) . . . . ?
C20A C02G C26A C29A -179.2(8) . . . . ?
C20A C21A C22A Rh2A -62.3(7) . . . . ?
C20A C21A C22A C23A -2.4(11) . . . . ?
C20A C21A C22A C30A 172.2(9) . . . . ?
C20A C24A C34A C35A 59.3(13) . . . . ?
C20A C24A C34A C36A 178.4(10) . . . . ?
C20A C24A C34A C37A -61.9(14) . . . . ?
C21A C20A C24A Rh2A 58.3(7) . . . . ?
C21A C20A C24A C23A -3.0(10) . . . . ?
C21A C20A C24A C34A -179.7(10) . . . . ?
C21A C22A C23A Rh2A -60.0(6) . . . . ?
C21A C22A C23A C24A 0.4(11) . . . . ?
C21A C22A C30A C31A 134.8(10) . . . . ?
C21A C22A C30A C32A -107.1(11) . . . . ?
C21A C22A C30A C33A 11.4(14) . . . . ?
C22A C23A C24A Rh2A -60.9(7) . . . . ?
C22A C23A C24A C20A 1.6(11) . . . . ?
C22A C23A C24A C34A 178.8(8) . . . . ?
C23A C22A C30A C31A -51.7(13) . . . . ?
C23A C22A C30A C32A 66.4(12) . . . . ?
C23A C22A C30A C33A -175.1(9) . . . . ?
C23A C24A C34A C35A -117.0(10) . . . . ?
C23A C24A C34A C36A 2.1(12) . . . . ?
C23A C24A C34A C37A 121.7(10) . . . . ?
C24A C20A C21A Rh2A -58.1(7) . . . . ?
C24A C20A C21A C22A 3.3(11) . . . . ?
C25A O2A C02G C20A 126.5(9) . . . . ?
C25A O2A C02G C26A -108.0(9) . . . . ?
C26A C02G C20A Rh2A 149.9(7) . . . . ?
C26A C02G C20A C21A 64.8(11) . . . . ?
C26A C02G C20A C24A -112.7(12) . . . . ?
C30A C22A C23A Rh2A 125.4(10) . . . . ?
C30A C22A C23A C24A -174.2(9) . . . . ?
Rh2 C23 C22 C21 -59.9(6) . . . . ?
Rh2 C23 C22 C30 126.1(10) . . . . ?
Rh2 C23 C24 C014 -123.8(9) . . . . ?
Rh2 C23 C24 C20 58.9(6) . . . . ?
Rh2 C21 C20 C25 122.8(7) . . . . ?
Rh2 C21 C20 C24 -62.1(6) . . . . ?
Rh2 C21 C22 C23 60.9(7) . . . . ?
Rh2 C21 C22 C30 -124.7(9) . . . . ?
Rh2 C20 C24 C23 -58.9(6) . . . . ?
Rh2 C20 C24 C014 124.3(11) . . . . ?
Rh2 C22 C30 C31 80.2(11) . . . . ?
Rh2 C22 C30 C32 -41.5(13) . . . . ?
Rh2 C22 C30 C33 -159.2(8) . . . . ?
O1 C6 C8 C11 -167.2(8) . . . . ?
O1 C6 C8 C9 70.5(10) . . . . ?
O1 C6 C8 C10 -49.4(10) . . . . ?
O2 C25 C02F C27 179.0(8) . . . . ?
O2 C25 C02F C29 -58.1(11) . . . . ?
O2 C25 C02F C28 63.0(10) . . . . ?
O2 C25 C20 Rh2 -72.5(11) . . . . ?
O2 C25 C20 C21 -153.2(8) . . . . ?
O2 C25 C20 C24 34.0(16) . . . . ?
C23 C22 C30 C31 -16.6(14) . . . . ?
C23 C22 C30 C32 -138.3(10) . . . . ?
C23 C22 C30 C33 104.0(12) . . . . ?
C21 C20 C24 Rh2 59.8(6) . . . . ?
C21 C20 C24 C23 0.9(10) . . . . ?
C21 C20 C24 C014 -175.9(10) . . . . ?
C21 C22 C30 C31 170.4(9) . . . . ?
C21 C22 C30 C32 48.7(13) . . . . ?
C21 C22 C30 C33 -69.0(12) . . . . ?
C17 C16 C5 Rh1 85.5(10) . . . . ?
C17 C16 C5 C1 -178.4(10) . . . . ?
C17 C16 C5 C4 0.6(13) . . . . ?
C15 C12 C3 Rh1 -158.9(7) . . . . ?
C15 C12 C3 C2 107.5(11) . . . . ?
C15 C12 C3 C4 -66.8(12) . . . . ?
C19 C16 C5 Rh1 -33.8(12) . . . . ?
C19 C16 C5 C1 62.2(14) . . . . ?
C19 C16 C5 C4 -118.7(10) . . . . ?
C12 C3 C4 Rh1 -124.1(10) . . . . ?
C12 C3 C4 C5 174.2(9) . . . . ?
C14 C12 C3 Rh1 -39.7(12) . . . . ?
C14 C12 C3 C2 -133.3(10) . . . . ?
C14 C12 C3 C4 52.4(13) . . . . ?
C25 C20 C24 Rh2 -127.0(12) . . . . ?
C25 C20 C24 C23 174.1(11) . . . . ?
C25 C20 C24 C014 -2.7(19) . . . . ?
C00X C014 C24 Rh2 -167.3(7) . . . . ?
C00X C014 C24 C23 -81.0(11) . . . . ?
C00X C014 C24 C20 95.3(12) . . . . ?
C00Y C014 C24 Rh2 -51.2(12) . . . . ?
C00Y C014 C24 C23 35.1(13) . . . . ?
C00Y C014 C24 C20 -148.6(10) . . . . ?
C1 C2 C3 Rh1 62.6(7) . . . . ?
C1 C2 C3 C12 -172.5(9) . . . . ?
C1 C2 C3 C4 2.8(11) . . . . ?
C1 C6 C8 C11 68.7(10) . . . . ?
C1 C6 C8 C9 -53.5(10) . . . . ?
C1 C6 C8 C10 -173.5(8) . . . . ?
C13 C12 C3 Rh1 83.0(10) . . . . ?
C13 C12 C3 C2 -10.6(14) . . . . ?
C13 C12 C3 C4 175.1(9) . . . . ?
C01K C014 C24 Rh2 71.4(12) . . . . ?
C01K C014 C24 C23 157.7(9) . . . . ?
C01K C014 C24 C20 -26.0(15) . . . . ?
C2 C1 C5 Rh1 -57.7(6) . . . . ?
C2 C1 C5 C16 -178.0(10) . . . . ?
C2 C1 C5 C4 2.8(10) . . . . ?
C2 C1 C6 O1 171.8(8) . . . . ?
C2 C1 C6 C8 -65.7(11) . . . . ?
C2 C3 C4 Rh1 60.7(7) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C02F C25 C20 Rh2 162.2(7) . . . . ?
C02F C25 C20 C21 81.5(10) . . . . ?
C02F C25 C20 C24 -91.3(13) . . . . ?
C18 C16 C5 Rh1 -157.2(7) . . . . ?
C18 C16 C5 C1 -61.1(14) . . . . ?
C18 C16 C5 C4 117.9(10) . . . . ?
C3 C4 C5 Rh1 61.4(7) . . . . ?
C3 C4 C5 C1 -1.1(11) . . . . ?
C3 C4 C5 C16 179.6(9) . . . . ?
C20 C21 C22 Rh2 -62.4(6) . . . . ?
C20 C21 C22 C23 -1.5(11) . . . . ?
C20 C21 C22 C30 172.8(9) . . . . ?
C20 C25 C02F C27 -50.8(12) . . . . ?
C20 C25 C02F C29 72.1(11) . . . . ?
C20 C25 C02F C28 -166.8(9) . . . . ?
C22 C23 C24 Rh2 -60.8(7) . . . . ?
C22 C23 C24 C014 175.4(8) . . . . ?
C22 C23 C24 C20 -1.9(11) . . . . ?
C22 C21 C20 Rh2 62.5(7) . . . . ?
C22 C21 C20 C25 -174.7(8) . . . . ?
C22 C21 C20 C24 0.4(10) . . . . ?
C5 C1 C2 Rh1 57.8(6) . . . . ?
C5 C1 C2 C3 -3.5(11) . . . . ?
C5 C1 C6 O1 -12.6(14) . . . . ?
C5 C1 C6 C8 109.9(11) . . . . ?
C24 C23 C22 Rh2 62.0(7) . . . . ?
C24 C23 C22 C21 2.1(11) . . . . ?
C24 C23 C22 C30 -171.9(10) . . . . ?
C6 C1 C2 Rh1 -125.6(8) . . . . ?
C6 C1 C2 C3 173.1(8) . . . . ?
C6 C1 C5 Rh1 126.4(11) . . . . ?
C6 C1 C5 C16 6.0(18) . . . . ?
C6 C1 C5 C4 -173.2(9) . . . . ?
C26 O2 C25 C02F -148.2(8) . . . . ?
C26 O2 C25 C20 82.6(10) . . . . ?
C7 O1 C6 C1 -126.1(9) . . . . ?
C7 O1 C6 C8 110.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(4)
2 0.46(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp3tBu-OCH2CF3-Rhcod
_database_code_depnum_ccdc_archive 'CCDC 2288545'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 F3 O Rh'
_chemical_formula_sum            'C28 H44 F3 O Rh'
_chemical_formula_weight         556.54
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.4463(3)
_cell_length_b                   22.9213(4)
_cell_length_c                   25.6566(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10847.9(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8924.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            100324
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8182
_reflns_number_total             9544
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.109
_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)+(0.0248P)²+35.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Rh1') = Uanis(Rh1)
Uanis(Rh2') = Uanis(Rh2)
3. Others
 Sof(Rh1)=1-FVAR(1)
 Sof(Rh1')=FVAR(1)
 Sof(Rh2')=1-FVAR(2)
 Sof(Rh2)=FVAR(2)
4.a Riding coordinates:
 C21'(H21'), C22'(H22'), C25'(H25'), C26'(H26'), C21(H21), C25(H25), C22(H22),
 C26(H26)
4.b Ternary CH refined with riding coordinates:
 C6'(H6'), C6(H6)
4.c Secondary CH2 refined with riding coordinates:
 C7'(H7'A,H7'B), C23'(H23C,H23D), C24'(H24C,H24D), C27'(H27C,H27D), C28'(H28C,
 H28D), C23(H23A,H23B), C27(H27A,H27B), C7(H7A,H7B), C24(H24A,H24B), C28(H28A,
 H28B)
4.d Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C4'(H4'), C2(H2), C4(H4)
4.e Idealised Me refined as rotating group:
 C10'(H10D,H10E,H10F), C11'(H11D,H11E,H11F), C12'(H12D,H12E,H12F), C14'(H14D,
 H14E,H14F), C15'(H15D,H15E,H15F), C16'(H16D,H16E,H16F), C18'(H18D,H18E,H18F),
 C19'(H19D,H19E,H19F), C20'(H20D,H20E,H20F), C19(H19A,H19B,H19C), C15(H15A,H15B,
 H15C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.50825(2) 0.49298(2) 0.18199(2) 0.01840(13) Uani 0.9632(15) 1 d . . P A
1
Rh2 Rh 0.76615(2) 0.74252(5) 0.44817(2) 0.01377(16) Uani 0.953(4) 1 d . . P B 1
F1' F 0.78008(18) 0.74678(13) 0.71805(11) 0.0569(8) Uani 1 1 d . . . . .
F2' F 0.68730(17) 0.74837(14) 0.66799(12) 0.0603(9) Uani 1 1 d . . . . .
F3' F 0.71668(18) 0.82469(13) 0.71062(10) 0.0539(8) Uani 1 1 d . . . . .
O2 O 0.74983(15) 0.83350(11) 0.60753(10) 0.0247(6) Uani 1 1 d . . . . .
C1' C 0.7888(2) 0.78551(16) 0.52968(14) 0.0179(8) Uani 1 1 d . . . . .
C2' C 0.7305(2) 0.74314(16) 0.53069(13) 0.0172(7) Uani 1 1 d . . . . .
H2' H 0.6810 0.7519 0.5374 0.021 Uiso 1 1 calc R U . B 1
C3' C 0.7584(2) 0.68660(16) 0.52011(14) 0.0195(8) Uani 1 1 d . . . . .
C4' C 0.8318(2) 0.69531(16) 0.50654(14) 0.0202(8) Uani 1 1 d . . . . .
H4' H 0.8634 0.6655 0.4945 0.024 Uiso 1 1 calc R U . B 1
C5' C 0.85216(19) 0.75570(16) 0.51353(13) 0.0162(7) Uani 1 1 d . . . . .
C6' C 0.7808(2) 0.84430(16) 0.55623(14) 0.0217(8) Uani 1 1 d . . . . .
H6' H 0.8304 0.8610 0.5612 0.026 Uiso 1 1 calc R U . . .
C7' C 0.7918(2) 0.79807(18) 0.64040(15) 0.0282(9) Uani 1 1 d . . . . .
H7'A H 0.8338 0.8201 0.6542 0.034 Uiso 1 1 calc R U . . .
H7'B H 0.8099 0.7635 0.6213 0.034 Uiso 1 1 calc R U . . .
C8' C 0.7427(3) 0.7801(2) 0.68349(17) 0.0346(10) Uani 1 1 d . . . . .
C9' C 0.7324(2) 0.89205(16) 0.53213(15) 0.0232(8) Uani 1 1 d . . . . .
C10' C 0.6538(2) 0.87149(18) 0.52579(16) 0.0267(9) Uani 1 1 d . . . . .
H10D H 0.6522 0.8385 0.5016 0.040 Uiso 1 1 calc R U . . .
H10E H 0.6243 0.9035 0.5120 0.040 Uiso 1 1 calc R U . . .
H10F H 0.6347 0.8593 0.5597 0.040 Uiso 1 1 calc R U . . .
C11' C 0.7644(2) 0.91134(18) 0.47987(16) 0.0303(10) Uani 1 1 d . . . . .
H11D H 0.8100 0.9321 0.4859 0.045 Uiso 1 1 calc R U . . .
H11E H 0.7301 0.9373 0.4621 0.045 Uiso 1 1 calc R U . . .
H11F H 0.7735 0.8770 0.4581 0.045 Uiso 1 1 calc R U . . .
C12' C 0.7330(3) 0.94398(18) 0.56898(17) 0.0335(10) Uani 1 1 d . . . . .
H12D H 0.7104 0.9329 0.6021 0.050 Uiso 1 1 calc R U . . .
H12E H 0.7059 0.9763 0.5533 0.050 Uiso 1 1 calc R U . . .
H12F H 0.7832 0.9562 0.5753 0.050 Uiso 1 1 calc R U . . .
C13' C 0.7191(2) 0.62927(16) 0.52779(16) 0.0235(9) Uani 1 1 d . . . . .
C14' C 0.7342(2) 0.60758(18) 0.58348(16) 0.0295(9) Uani 1 1 d . . . . .
H14D H 0.7088 0.5706 0.5892 0.044 Uiso 1 1 calc R U . . .
H14E H 0.7169 0.6366 0.6086 0.044 Uiso 1 1 calc R U . . .
H14F H 0.7864 0.6018 0.5881 0.044 Uiso 1 1 calc R U . . .
C15' C 0.7456(3) 0.58406(18) 0.48871(18) 0.0351(11) Uani 1 1 d . . . . .
H15D H 0.7977 0.5779 0.4934 0.053 Uiso 1 1 calc R U . . .
H15E H 0.7362 0.5980 0.4532 0.053 Uiso 1 1 calc R U . . .
H15F H 0.7198 0.5472 0.4944 0.053 Uiso 1 1 calc R U . . .
C16' C 0.6371(2) 0.63737(18) 0.52180(18) 0.0309(10) Uani 1 1 d . . . . .
H16D H 0.6125 0.6003 0.5287 0.046 Uiso 1 1 calc R U . . .
H16E H 0.6262 0.6502 0.4862 0.046 Uiso 1 1 calc R U . . .
H16F H 0.6202 0.6669 0.5466 0.046 Uiso 1 1 calc R U . . .
C17' C 0.9303(2) 0.77740(17) 0.51017(15) 0.0231(9) Uani 1 1 d . . . . .
C18' C 0.9351(2) 0.83488(17) 0.47949(16) 0.0266(9) Uani 1 1 d . . . . .
H18D H 0.9074 0.8652 0.4977 0.040 Uiso 1 1 calc R U . . .
H18E H 0.9149 0.8292 0.4445 0.040 Uiso 1 1 calc R U . . .
H18F H 0.9859 0.8469 0.4767 0.040 Uiso 1 1 calc R U . . .
C19' C 0.9590(2) 0.78715(19) 0.56577(16) 0.0302(10) Uani 1 1 d . . . . .
H19D H 0.9573 0.7503 0.5851 0.045 Uiso 1 1 calc R U . . .
H19E H 0.9289 0.8163 0.5835 0.045 Uiso 1 1 calc R U . . .
H19F H 1.0092 0.8011 0.5641 0.045 Uiso 1 1 calc R U . . .
C20' C 0.9791(2) 0.73226(18) 0.48403(17) 0.0288(9) Uani 1 1 d . . . . .
H20D H 0.9602 0.7231 0.4493 0.043 Uiso 1 1 calc R U . . .
H20E H 0.9802 0.6967 0.5052 0.043 Uiso 1 1 calc R U . . .
H20F H 1.0283 0.7480 0.4809 0.043 Uiso 1 1 calc R U . . .
C21' C 0.6973(2) 0.79581(19) 0.39993(15) 0.0258(9) Uani 1 1 d . . . . .
H21' H 0.6779 0.8292 0.4178 0.031 Uiso 1 1 d R U . B .
C22' C 0.6642(2) 0.74278(19) 0.41126(15) 0.0275(9) Uani 1 1 d . . . . .
H22' H 0.6268 0.7393 0.4409 0.033 Uiso 1 1 d R U . B .
C23' C 0.6574(2) 0.6928(2) 0.37306(17) 0.0389(11) Uani 1 1 d . . . . .
H23C H 0.6218 0.7034 0.3458 0.047 Uiso 1 1 calc R U . . .
H23D H 0.6389 0.6580 0.3916 0.047 Uiso 1 1 calc R U . . .
C24' C 0.7300(3) 0.6777(2) 0.34711(17) 0.0359(11) Uani 1 1 d . . . . .
H24C H 0.7315 0.6354 0.3395 0.043 Uiso 1 1 calc R U . . .
H24D H 0.7339 0.6989 0.3136 0.043 Uiso 1 1 calc R U . . .
C25' C 0.7943(2) 0.69380(17) 0.38171(15) 0.0254(9) Uani 1 1 d . . . . .
H25' H 0.8202 0.6610 0.3920 0.030 Uiso 1 1 d R U . B .
C26' C 0.8306(2) 0.74809(17) 0.37978(14) 0.0225(8) Uani 1 1 d . . . . .
H26' H 0.8814 0.7395 0.3899 0.027 Uiso 1 1 d R U . B .
C27' C 0.8097(2) 0.79781(19) 0.34472(15) 0.0280(9) Uani 1 1 d . . . . .
H27C H 0.8235 0.7882 0.3085 0.034 Uiso 1 1 calc R U . . .
H27D H 0.8370 0.8331 0.3552 0.034 Uiso 1 1 calc R U . . .
C28' C 0.7284(2) 0.81110(19) 0.34661(15) 0.0308(10) Uani 1 1 d . . . . .
H28C H 0.7203 0.8530 0.3394 0.037 Uiso 1 1 calc R U . . .
H28D H 0.7030 0.7883 0.3194 0.037 Uiso 1 1 calc R U . . .
F3 F 0.4475(2) 0.49776(13) 0.45023(11) 0.0651(10) Uani 1 1 d . . . . .
F2 F 0.52386(19) 0.56722(13) 0.43965(11) 0.0598(9) Uani 1 1 d . . . . .
F1 F 0.43473(17) 0.55709(13) 0.38671(12) 0.0557(8) Uani 1 1 d . . . . .
O1 O 0.48784(15) 0.44893(12) 0.35592(10) 0.0268(6) Uani 1 1 d . . . . .
C19 C 0.6754(2) 0.40888(19) 0.23340(19) 0.0359(11) Uani 1 1 d . . . . .
H19A H 0.6468 0.3846 0.2572 0.054 Uiso 1 1 calc R U . . .
H19B H 0.7259 0.3958 0.2337 0.054 Uiso 1 1 calc R U . . .
H19C H 0.6558 0.4055 0.1980 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4917(3) 0.6561(2) 0.1816(2) 0.0411(12) Uani 1 1 d . . . . .
H15A H 0.4780 0.6314 0.1521 0.062 Uiso 1 1 calc R U . . .
H15B H 0.5443 0.6616 0.1818 0.062 Uiso 1 1 calc R U . . .
H15C H 0.4677 0.6941 0.1784 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4681(2) 0.62679(17) 0.23257(17) 0.0302(10) Uani 1 1 d . . . . .
C23 C 0.4007(3) 0.5236(2) 0.09844(18) 0.0416(12) Uani 1 1 d . . . . .
H23A H 0.3848 0.5632 0.1088 0.050 Uiso 1 1 calc R U . . .
H23B H 0.3635 0.5074 0.0747 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6716(2) 0.4726(2) 0.25113(18) 0.0327(10) Uani 1 1 d . . . . .
C27 C 0.5475(3) 0.4094(2) 0.09373(18) 0.0390(11) Uani 1 1 d . . . . .
H27A H 0.5601 0.4084 0.0562 0.047 Uiso 1 1 calc R U . . .
H27B H 0.5744 0.3776 0.1113 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4361(2) 0.43000(18) 0.14755(16) 0.0267(9) Uani 1 1 d . . . . .
H21 H 0.4224 0.4023 0.1755 0.032 Uiso 1 1 d R U . A .
C1 C 0.5288(2) 0.47386(17) 0.27051(14) 0.0213(8) Uani 1 1 d . . . . .
C25 C 0.5368(3) 0.5208(2) 0.10637(17) 0.0369(11) Uani 1 1 d . . . . .
H25 H 0.5617 0.5538 0.1101 0.044 Uiso 1 1 d R U . A .
C2 C 0.4739(2) 0.51690(17) 0.26202(14) 0.0227(8) Uani 1 1 d . . . . .
H2 H 0.4243 0.5121 0.2708 0.027 Uiso 1 1 calc R U . A 1
C12 C 0.3919(2) 0.39034(18) 0.28456(16) 0.0266(9) Uani 1 1 d . . . . .
H12A H 0.3718 0.4085 0.3160 0.040 Uiso 1 1 calc R U . . .
H12B H 0.3628 0.3561 0.2752 0.040 Uiso 1 1 calc R U . . .
H12C H 0.3910 0.4185 0.2558 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5033(2) 0.56757(17) 0.23883(16) 0.0252(9) Uani 1 1 d . . . . .
C14 C 0.3853(2) 0.62120(19) 0.23252(18) 0.0324(10) Uani 1 1 d . . . . .
H14A H 0.3635 0.6599 0.2281 0.049 Uiso 1 1 calc R U . . .
H14B H 0.3692 0.6044 0.2657 0.049 Uiso 1 1 calc R U . . .
H14C H 0.3702 0.5958 0.2038 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5766(2) 0.55338(18) 0.22795(16) 0.0292(10) Uani 1 1 d . . . . .
H4 H 0.6095 0.5777 0.2096 0.035 Uiso 1 1 calc R U . A 1
C16 C 0.4899(3) 0.6653(2) 0.2787(2) 0.0496(14) Uani 1 1 d . . . . .
H16A H 0.4629 0.7021 0.2773 0.074 Uiso 1 1 calc R U . . .
H16B H 0.5420 0.6735 0.2770 0.074 Uiso 1 1 calc R U . . .
H16C H 0.4789 0.6451 0.3114 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5939(2) 0.49588(17) 0.24915(15) 0.0218(8) Uani 1 1 d . . . . .
C18 C 0.6991(2) 0.4774(2) 0.30789(19) 0.0429(12) Uani 1 1 d . . . . .
H18A H 0.6948 0.5179 0.3197 0.064 Uiso 1 1 calc R U . . .
H18B H 0.7500 0.4653 0.3095 0.064 Uiso 1 1 calc R U . . .
H18C H 0.6700 0.4521 0.3304 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5193(2) 0.42421(16) 0.30895(15) 0.0222(8) Uani 1 1 d . . . . .
H6 H 0.5686 0.4090 0.3180 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7226(2) 0.5086(2) 0.2171(2) 0.0451(13) Uani 1 1 d . . . . .
H20A H 0.7057 0.5076 0.1809 0.068 Uiso 1 1 calc R U . . .
H20B H 0.7716 0.4923 0.2190 0.068 Uiso 1 1 calc R U . . .
H20C H 0.7233 0.5490 0.2295 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5320(3) 0.49069(19) 0.38117(17) 0.0355(10) Uani 1 1 d . . . . .
H7A H 0.5573 0.5151 0.3551 0.043 Uiso 1 1 calc R U . . .
H7B H 0.5687 0.4710 0.4031 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4057(2) 0.48575(19) 0.14634(16) 0.0274(9) Uani 1 1 d . . . . .
H22 H 0.3733 0.4978 0.1703 0.033 Uiso 1 1 d R U . A .
C8 C 0.4832(3) 0.5278(2) 0.41444(18) 0.0392(11) Uani 1 1 d . . . . .
C24 C 0.4730(3) 0.5281(3) 0.06912(19) 0.0513(14) Uani 1 1 d . . . . .
H24A H 0.4751 0.4976 0.0419 0.062 Uiso 1 1 calc R U . . .
H24B H 0.4762 0.5666 0.0518 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4705(2) 0.37134(16) 0.29505(16) 0.0227(8) Uani 1 1 d . . . . .
C26 C 0.5708(2) 0.4674(2) 0.11641(16) 0.0343(10) Uani 1 1 d . . . . .
H26 H 0.6202 0.4729 0.1265 0.041 Uiso 1 1 d R U . A .
C10 C 0.4708(2) 0.33044(18) 0.34200(17) 0.0302(10) Uani 1 1 d . . . . .
H10A H 0.5208 0.3197 0.3506 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4431 0.2952 0.3337 0.045 Uiso 1 1 calc R U . . .
H10C H 0.4486 0.3502 0.3719 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5018(2) 0.33888(18) 0.24863(17) 0.0291(9) Uani 1 1 d . . . . .
H11A H 0.5468 0.3194 0.2589 0.044 Uiso 1 1 calc R U . . .
H11B H 0.5119 0.3666 0.2205 0.044 Uiso 1 1 calc R U . . .
H11C H 0.4667 0.3097 0.2365 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4668(3) 0.3991(2) 0.09988(17) 0.0388(11) Uani 1 1 d . . . . .
H28A H 0.4577 0.3566 0.1030 0.047 Uiso 1 1 calc R U . . .
H28B H 0.4414 0.4132 0.0683 0.047 Uiso 1 1 calc R U . . .
Rh1' Rh 0.5152(5) 0.4654(7) 0.1920(4) 0.01840(13) Uani 0.0368(15) 1 d . . P A 2
Rh2' Rh 0.7700(5) 0.7657(9) 0.4451(3) 0.01377(16) Uani 0.047(4) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 C21 2.153(4) . ?
Rh1 C1 2.344(4) . ?
Rh1 C25 2.109(4) . ?
Rh1 C2 2.217(4) . ?
Rh1 C3 2.249(4) . ?
Rh1 C4 2.212(4) . ?
Rh1 C5 2.339(4) . ?
Rh1 C22 2.107(4) . ?
Rh1 C26 2.123(4) . ?
Rh2 C1' 2.349(4) . ?
Rh2 C2' 2.217(3) . ?
Rh2 C3' 2.252(4) . ?
Rh2 C4' 2.209(4) . ?
Rh2 C5' 2.328(3) . ?
Rh2 C21' 2.153(4) . ?
Rh2 C22' 2.106(4) . ?
Rh2 C25' 2.103(4) . ?
Rh2 C26' 2.123(4) . ?
F1' C8' 1.358(5) . ?
F2' C8' 1.315(5) . ?
F3' C8' 1.327(5) . ?
O2 C6' 1.456(4) . ?
O2 C7' 1.403(5) . ?
C1' C2' 1.450(5) . ?
C1' C5' 1.416(5) . ?
C1' C6' 1.517(5) . ?
C1' Rh2' 2.245(9) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.421(5) . ?
C2' Rh2' 2.372(12) . ?
C3' C4' 1.412(5) . ?
C3' C13' 1.514(5) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.446(5) . ?
C4' Rh2' 2.527(16) . ?
C5' C17' 1.527(5) . ?
C5' Rh2' 2.331(9) . ?
C6' H6' 1.0000 . ?
C6' C9' 1.542(5) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.488(6) . ?
C9' C10' 1.533(6) . ?
C9' C11' 1.531(5) . ?
C9' C12' 1.520(5) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' C14' 1.538(6) . ?
C13' C15' 1.523(6) . ?
C13' C16' 1.531(6) . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' C18' 1.537(5) . ?
C17' C19' 1.538(5) . ?
C17' C20' 1.527(5) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21' 0.9608 . ?
C21' C22' 1.391(6) . ?
C21' C28' 1.524(5) . ?
C21' Rh2' 1.902(11) . ?
C22' H22' 1.0294 . ?
C22' C23' 1.512(6) . ?
C22' Rh2' 2.200(11) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C23' C24' 1.535(6) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C24' C25' 1.526(6) . ?
C25' H25' 0.9286 . ?
C25' C26' 1.414(5) . ?
C25' Rh2' 2.357(14) . ?
C26' H26' 0.9929 . ?
C26' C27' 1.502(6) . ?
C26' Rh2' 2.054(9) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C27' C28' 1.532(6) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
F3 C8 1.323(5) . ?
F2 C8 1.341(5) . ?
F1 C8 1.325(6) . ?
O1 C6 1.453(4) . ?
O1 C7 1.413(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.531(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.532(6) . ?
C13 C3 1.513(5) . ?
C13 C14 1.533(6) . ?
C13 C16 1.531(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.508(6) . ?
C23 C24 1.534(7) . ?
C17 C5 1.531(5) . ?
C17 C18 1.546(6) . ?
C17 C20 1.526(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.513(6) . ?
C27 C28 1.515(6) . ?
C21 H21 0.9922 . ?
C21 C22 1.395(6) . ?
C21 C28 1.523(6) . ?
C21 Rh1' 2.022(10) . ?
C1 C2 1.431(5) . ?
C1 C5 1.413(5) . ?
C1 C6 1.516(5) . ?
C1 Rh1' 2.039(10) . ?
C25 H25 0.8899 . ?
C25 C24 1.526(7) . ?
C25 C26 1.400(6) . ?
C25 Rh1' 2.569(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.413(5) . ?
C2 Rh1' 2.281(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.538(5) . ?
C3 C4 1.418(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.461(5) . ?
C4 Rh1' 2.490(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 Rh1' 2.179(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C9 1.551(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(6) . ?
C22 H22 0.9021 . ?
C22 Rh1' 2.380(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9 C10 1.526(5) . ?
C9 C11 1.518(6) . ?
C26 H26 0.9552 . ?
C26 Rh1' 2.195(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
C21 Rh1 C1 111.87(15) . . ?
C21 Rh1 C2 111.67(15) . . ?
C21 Rh1 C3 138.64(15) . . ?
C21 Rh1 C4 172.02(16) . . ?
C21 Rh1 C5 137.66(15) . . ?
C25 Rh1 C21 88.82(17) . . ?
C25 Rh1 C1 155.15(16) . . ?
C25 Rh1 C2 148.02(16) . . ?
C25 Rh1 C3 112.13(16) . . ?
C25 Rh1 C4 99.15(17) . . ?
C25 Rh1 C5 120.03(16) . . ?
C25 Rh1 C26 38.64(17) . . ?
C2 Rh1 C1 36.42(14) . . ?
C2 Rh1 C3 36.87(14) . . ?
C2 Rh1 C5 60.25(14) . . ?
C3 Rh1 C1 61.35(13) . . ?
C3 Rh1 C5 61.86(14) . . ?
C4 Rh1 C1 60.55(14) . . ?
C4 Rh1 C2 60.95(15) . . ?
C4 Rh1 C3 37.05(15) . . ?
C4 Rh1 C5 37.32(14) . . ?
C5 Rh1 C1 35.12(13) . . ?
C22 Rh1 C21 38.22(16) . . ?
C22 Rh1 C1 123.46(15) . . ?
C22 Rh1 C25 81.28(17) . . ?
C22 Rh1 C2 99.51(15) . . ?
C22 Rh1 C3 107.74(15) . . ?
C22 Rh1 C4 142.34(16) . . ?
C22 Rh1 C5 158.19(15) . . ?
C22 Rh1 C26 97.02(17) . . ?
C26 Rh1 C21 79.96(17) . . ?
C26 Rh1 C1 128.90(16) . . ?
C26 Rh1 C2 163.20(16) . . ?
C26 Rh1 C3 138.25(16) . . ?
C26 Rh1 C4 106.59(17) . . ?
C26 Rh1 C5 102.95(16) . . ?
C2' Rh2 C1' 36.87(13) . . ?
C2' Rh2 C3' 37.07(13) . . ?
C2' Rh2 C5' 60.90(13) . . ?
C3' Rh2 C1' 61.33(13) . . ?
C3' Rh2 C5' 61.75(13) . . ?
C4' Rh2 C1' 60.30(13) . . ?
C4' Rh2 C2' 61.21(13) . . ?
C4' Rh2 C3' 36.89(13) . . ?
C4' Rh2 C5' 37.04(13) . . ?
C5' Rh2 C1' 35.23(12) . . ?
C21' Rh2 C1' 112.25(15) . . ?
C21' Rh2 C2' 111.73(14) . . ?
C21' Rh2 C3' 139.18(14) . . ?
C21' Rh2 C4' 172.23(15) . . ?
C21' Rh2 C5' 137.92(15) . . ?
C22' Rh2 C1' 123.92(15) . . ?
C22' Rh2 C2' 99.45(14) . . ?
C22' Rh2 C3' 108.27(15) . . ?
C22' Rh2 C4' 142.73(16) . . ?
C22' Rh2 C5' 158.78(14) . . ?
C22' Rh2 C21' 38.12(16) . . ?
C22' Rh2 C26' 97.37(15) . . ?
C25' Rh2 C1' 154.22(15) . . ?
C25' Rh2 C2' 148.30(16) . . ?
C25' Rh2 C3' 112.21(15) . . ?
C25' Rh2 C4' 98.87(15) . . ?
C25' Rh2 C5' 118.99(15) . . ?
C25' Rh2 C21' 88.90(16) . . ?
C25' Rh2 C22' 81.80(16) . . ?
C25' Rh2 C26' 39.09(15) . . ?
C26' Rh2 C1' 127.65(14) . . ?
C26' Rh2 C2' 162.74(14) . . ?
C26' Rh2 C3' 138.35(15) . . ?
C26' Rh2 C4' 106.43(14) . . ?
C26' Rh2 C5' 101.88(14) . . ?
C26' Rh2 C21' 79.68(15) . . ?
C7' O2 C6' 115.2(3) . . ?
C2' C1' Rh2 66.62(19) . . ?
C2' C1' C6' 121.0(3) . . ?
C2' C1' Rh2' 76.5(5) . . ?
C5' C1' Rh2 71.6(2) . . ?
C5' C1' C2' 107.1(3) . . ?
C5' C1' C6' 129.8(3) . . ?
C5' C1' Rh2' 75.3(3) . . ?
C6' C1' Rh2 139.0(3) . . ?
C6' C1' Rh2' 126.8(6) . . ?
Rh2 C2' H2' 117.4 . . ?
C1' C2' Rh2 76.5(2) . . ?
C1' C2' H2' 125.1 . . ?
C1' C2' Rh2' 67.0(4) . . ?
C3' C2' Rh2 72.8(2) . . ?
C3' C2' C1' 109.8(3) . . ?
C3' C2' H2' 125.1 . . ?
C3' C2' Rh2' 84.8(5) . . ?
C2' C3' Rh2 70.2(2) . . ?
C2' C3' C13' 126.4(3) . . ?
C4' C3' Rh2 69.9(2) . . ?
C4' C3' C2' 105.4(3) . . ?
C4' C3' C13' 127.9(3) . . ?
C13' C3' Rh2 129.1(3) . . ?
Rh2 C4' H4' 117.9 . . ?
C3' C4' Rh2 73.2(2) . . ?
C3' C4' H4' 124.6 . . ?
C3' C4' C5' 110.7(3) . . ?
C3' C4' Rh2' 79.2(3) . . ?
C5' C4' Rh2 76.0(2) . . ?
C5' C4' H4' 124.6 . . ?
C5' C4' Rh2' 65.4(4) . . ?
C1' C5' Rh2 73.2(2) . . ?
C1' C5' C4' 106.5(3) . . ?
C1' C5' C17' 129.7(3) . . ?
C1' C5' Rh2' 68.7(3) . . ?
C4' C5' Rh2 67.0(2) . . ?
C4' C5' C17' 123.4(3) . . ?
C4' C5' Rh2' 80.3(6) . . ?
C17' C5' Rh2 130.1(2) . . ?
C17' C5' Rh2' 122.6(4) . . ?
O2 C6' C1' 107.0(3) . . ?
O2 C6' H6' 108.0 . . ?
O2 C6' C9' 104.8(3) . . ?
C1' C6' H6' 108.0 . . ?
C1' C6' C9' 120.4(3) . . ?
C9' C6' H6' 108.0 . . ?
O2 C7' H7'A 110.6 . . ?
O2 C7' H7'B 110.6 . . ?
O2 C7' C8' 105.7(3) . . ?
H7'A C7' H7'B 108.7 . . ?
C8' C7' H7'A 110.6 . . ?
C8' C7' H7'B 110.6 . . ?
F1' C8' C7' 109.3(4) . . ?
F2' C8' F1' 106.4(4) . . ?
F2' C8' F3' 107.7(4) . . ?
F2' C8' C7' 113.7(4) . . ?
F3' C8' F1' 105.9(4) . . ?
F3' C8' C7' 113.3(4) . . ?
C10' C9' C6' 111.9(3) . . ?
C10' C9' C11' 111.1(3) . . ?
C11' C9' C6' 109.4(3) . . ?
C12' C9' C6' 107.6(3) . . ?
C12' C9' C10' 108.3(3) . . ?
C12' C9' C11' 108.4(3) . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9' C12' H12D 109.5 . . ?
C9' C12' H12E 109.5 . . ?
C9' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C3' C13' C14' 108.3(3) . . ?
C3' C13' C15' 110.6(3) . . ?
C3' C13' C16' 110.8(3) . . ?
C15' C13' C14' 109.5(3) . . ?
C15' C13' C16' 109.5(4) . . ?
C16' C13' C14' 108.1(3) . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13' C16' H16D 109.5 . . ?
C13' C16' H16E 109.5 . . ?
C13' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C5' C17' C18' 111.3(3) . . ?
C5' C17' C19' 108.7(3) . . ?
C18' C17' C19' 109.3(3) . . ?
C20' C17' C5' 111.1(3) . . ?
C20' C17' C18' 108.8(3) . . ?
C20' C17' C19' 107.6(3) . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17' C20' H20D 109.5 . . ?
C17' C20' H20E 109.5 . . ?
C17' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
Rh2 C21' H21' 113.4 . . ?
C22' C21' Rh2 69.1(2) . . ?
C22' C21' H21' 115.6 . . ?
C22' C21' C28' 123.6(4) . . ?
C22' C21' Rh2' 82.3(6) . . ?
C28' C21' Rh2 115.2(3) . . ?
C28' C21' H21' 112.7 . . ?
C28' C21' Rh2' 111.5(4) . . ?
Rh2' C21' H21' 105.1 . . ?
Rh2 C22' H22' 105.5 . . ?
C21' C22' Rh2 72.8(2) . . ?
C21' C22' H22' 121.1 . . ?
C21' C22' C23' 124.2(4) . . ?
C21' C22' Rh2' 58.9(6) . . ?
C23' C22' Rh2 111.3(3) . . ?
C23' C22' H22' 111.3 . . ?
C23' C22' Rh2' 120.6(5) . . ?
Rh2' C22' H22' 108.8 . . ?
C22' C23' H23C 109.1 . . ?
C22' C23' H23D 109.1 . . ?
C22' C23' C24' 112.3(3) . . ?
H23C C23' H23D 107.9 . . ?
C24' C23' H23C 109.1 . . ?
C24' C23' H23D 109.1 . . ?
C23' C24' H24C 109.3 . . ?
C23' C24' H24D 109.3 . . ?
H24C C24' H24D 107.9 . . ?
C25' C24' C23' 111.8(3) . . ?
C25' C24' H24C 109.3 . . ?
C25' C24' H24D 109.3 . . ?
Rh2 C25' H25' 109.1 . . ?
C24' C25' Rh2 114.1(3) . . ?
C24' C25' H25' 111.7 . . ?
C24' C25' Rh2' 115.0(3) . . ?
C26' C25' Rh2 71.2(2) . . ?
C26' C25' C24' 124.1(4) . . ?
C26' C25' H25' 118.5 . . ?
C26' C25' Rh2' 60.0(5) . . ?
Rh2' C25' H25' 117.9 . . ?
Rh2 C26' H26' 107.5 . . ?
C25' C26' Rh2 69.7(2) . . ?
C25' C26' H26' 105.2 . . ?
C25' C26' C27' 124.5(4) . . ?
C25' C26' Rh2' 83.5(6) . . ?
C27' C26' Rh2 113.4(3) . . ?
C27' C26' H26' 123.4 . . ?
C27' C26' Rh2' 101.5(6) . . ?
Rh2' C26' H26' 109.9 . . ?
C26' C27' H27C 109.1 . . ?
C26' C27' H27D 109.1 . . ?
C26' C27' C28' 112.6(3) . . ?
H27C C27' H27D 107.8 . . ?
C28' C27' H27C 109.1 . . ?
C28' C27' H27D 109.1 . . ?
C21' C28' C27' 110.5(3) . . ?
C21' C28' H28C 109.5 . . ?
C21' C28' H28D 109.5 . . ?
C27' C28' H28C 109.5 . . ?
C27' C28' H28D 109.5 . . ?
H28C C28' H28D 108.1 . . ?
C7 O1 C6 114.5(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C15 C13 C14 108.6(4) . . ?
C3 C13 C15 111.2(4) . . ?
C3 C13 C14 110.7(3) . . ?
C3 C13 C16 108.8(4) . . ?
C16 C13 C15 109.4(4) . . ?
C16 C13 C14 108.1(4) . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C24 112.6(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C19 C17 C18 109.5(4) . . ?
C5 C17 C19 111.4(3) . . ?
C5 C17 C18 108.3(4) . . ?
C20 C17 C19 108.6(4) . . ?
C20 C17 C5 111.7(3) . . ?
C20 C17 C18 107.3(4) . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28 C27 C26 112.1(4) . . ?
Rh1 C21 H21 106.9 . . ?
C22 C21 Rh1 69.1(2) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C28 123.9(4) . . ?
C22 C21 Rh1' 86.3(5) . . ?
C28 C21 Rh1 114.3(3) . . ?
C28 C21 H21 112.2 . . ?
C28 C21 Rh1' 111.8(4) . . ?
Rh1' C21 H21 91.9 . . ?
C2 C1 Rh1 67.0(2) . . ?
C2 C1 C6 122.3(3) . . ?
C2 C1 Rh1' 80.1(5) . . ?
C5 C1 Rh1 72.3(2) . . ?
C5 C1 C2 107.2(3) . . ?
C5 C1 C6 128.2(3) . . ?
C5 C1 Rh1' 75.9(3) . . ?
C6 C1 Rh1 138.8(3) . . ?
C6 C1 Rh1' 123.8(5) . . ?
Rh1 C25 H25 106.6 . . ?
C24 C25 Rh1 114.7(3) . . ?
C24 C25 H25 111.8 . . ?
C24 C25 Rh1' 118.1(4) . . ?
C26 C25 Rh1 71.2(2) . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C24 123.9(4) . . ?
C26 C25 Rh1' 58.6(4) . . ?
Rh1' C25 H25 114.1 . . ?
Rh1 C2 H2 117.8 . . ?
C1 C2 Rh1 76.6(2) . . ?
C1 C2 H2 124.5 . . ?
C1 C2 Rh1' 61.7(4) . . ?
C3 C2 Rh1 72.8(2) . . ?
C3 C2 C1 111.1(3) . . ?
C3 C2 H2 124.5 . . ?
C3 C2 Rh1' 88.1(4) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C13 C3 Rh1 129.1(3) . . ?
C2 C3 Rh1 70.4(2) . . ?
C2 C3 C13 128.1(4) . . ?
C2 C3 C4 105.0(3) . . ?
C4 C3 Rh1 70.1(2) . . ?
C4 C3 C13 126.4(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Rh1 C4 H4 117.8 . . ?
C3 C4 Rh1 72.9(2) . . ?
C3 C4 H4 125.0 . . ?
C3 C4 C5 110.0(3) . . ?
C3 C4 Rh1' 79.9(3) . . ?
C5 C4 Rh1 76.1(2) . . ?
C5 C4 H4 125.0 . . ?
C5 C4 Rh1' 60.5(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C5 Rh1 130.3(3) . . ?
C17 C5 Rh1' 122.3(4) . . ?
C1 C5 Rh1 72.6(2) . . ?
C1 C5 C17 131.2(3) . . ?
C1 C5 C4 106.3(3) . . ?
C1 C5 Rh1' 65.2(3) . . ?
C4 C5 Rh1 66.6(2) . . ?
C4 C5 C17 122.2(3) . . ?
C4 C5 Rh1' 83.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C6 C1 107.0(3) . . ?
O1 C6 H6 107.9 . . ?
O1 C6 C9 105.3(3) . . ?
C1 C6 H6 107.9 . . ?
C1 C6 C9 120.3(3) . . ?
C9 C6 H6 107.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
O1 C7 C8 107.4(4) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
Rh1 C22 H22 106.0 . . ?
C23 C22 Rh1 111.3(3) . . ?
C23 C22 H22 109.8 . . ?
C23 C22 Rh1' 124.5(4) . . ?
C21 C22 Rh1 72.7(2) . . ?
C21 C22 C23 124.8(4) . . ?
C21 C22 H22 122.1 . . ?
C21 C22 Rh1' 57.9(4) . . ?
Rh1' C22 H22 106.7 . . ?
F3 C8 F2 107.1(4) . . ?
F3 C8 F1 107.5(4) . . ?
F3 C8 C7 113.4(4) . . ?
F2 C8 C7 108.6(4) . . ?
F1 C8 F2 107.2(4) . . ?
F1 C8 C7 112.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 C23 110.8(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C12 C9 C6 111.5(3) . . ?
C10 C9 C12 108.3(3) . . ?
C10 C9 C6 107.3(3) . . ?
C11 C9 C12 111.0(3) . . ?
C11 C9 C6 110.1(3) . . ?
C11 C9 C10 108.5(3) . . ?
Rh1 C26 H26 105.5 . . ?
C27 C26 Rh1 113.1(3) . . ?
C27 C26 H26 119.4 . . ?
C27 C26 Rh1' 100.9(4) . . ?
C25 C26 Rh1 70.1(2) . . ?
C25 C26 C27 124.7(4) . . ?
C25 C26 H26 111.2 . . ?
C25 C26 Rh1' 88.3(5) . . ?
Rh1' C26 H26 102.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C27 C28 C21 112.1(4) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C21 C28 H28A 109.2 . . ?
C21 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C21 Rh1' C1 133.2(6) . . ?
C21 Rh1' C25 80.1(4) . . ?
C21 Rh1' C2 114.3(4) . . ?
C21 Rh1' C4 149.5(8) . . ?
C21 Rh1' C5 171.6(7) . . ?
C21 Rh1' C22 35.8(2) . . ?
C21 Rh1' C26 81.2(4) . . ?
C1 Rh1' C25 141.1(6) . . ?
C1 Rh1' C2 38.2(2) . . ?
C1 Rh1' C4 60.0(3) . . ?
C1 Rh1' C5 39.0(2) . . ?
C1 Rh1' C22 124.9(5) . . ?
C1 Rh1' C26 144.4(5) . . ?
C2 Rh1' C25 118.0(7) . . ?
C2 Rh1' C4 56.0(3) . . ?
C2 Rh1' C22 90.2(4) . . ?
C4 Rh1' C25 81.1(5) . . ?
C5 Rh1' C25 108.3(5) . . ?
C5 Rh1' C2 61.7(3) . . ?
C5 Rh1' C4 35.7(2) . . ?
C5 Rh1' C22 146.5(7) . . ?
C5 Rh1' C26 106.0(4) . . ?
C22 Rh1' C25 67.3(4) . . ?
C22 Rh1' C4 114.1(7) . . ?
C26 Rh1' C25 33.0(2) . . ?
C26 Rh1' C2 147.3(8) . . ?
C26 Rh1' C4 95.6(5) . . ?
C26 Rh1' C22 87.6(4) . . ?
C1' Rh2' C2' 36.47(19) . . ?
C1' Rh2' C4' 57.1(3) . . ?
C1' Rh2' C5' 35.99(18) . . ?
C1' Rh2' C25' 141.2(8) . . ?
C2' Rh2' C4' 54.7(3) . . ?
C5' Rh2' C2' 58.7(3) . . ?
C5' Rh2' C4' 34.3(2) . . ?
C5' Rh2' C25' 109.1(6) . . ?
C21' Rh2' C1' 128.6(6) . . ?
C21' Rh2' C2' 115.2(4) . . ?
C21' Rh2' C4' 158.4(9) . . ?
C21' Rh2' C5' 162.3(9) . . ?
C21' Rh2' C22' 38.8(2) . . ?
C21' Rh2' C25' 88.2(4) . . ?
C21' Rh2' C26' 87.6(4) . . ?
C22' Rh2' C1' 124.5(4) . . ?
C22' Rh2' C2' 92.3(5) . . ?
C22' Rh2' C4' 119.6(9) . . ?
C22' Rh2' C5' 148.3(8) . . ?
C22' Rh2' C25' 74.3(4) . . ?
C25' Rh2' C2' 123.0(9) . . ?
C25' Rh2' C4' 84.2(6) . . ?
C26' Rh2' C1' 138.1(4) . . ?
C26' Rh2' C2' 151.7(9) . . ?
C26' Rh2' C4' 98.0(5) . . ?
C26' Rh2' C5' 104.0(4) . . ?
C26' Rh2' C22' 96.6(4) . . ?
C26' Rh2' C25' 36.6(2) . . ?

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 C21 C22 C23 104.3(4) . . . . ?
Rh1 C21 C28 C27 12.5(5) . . . . ?
Rh1 C1 C2 C3 -65.3(3) . . . . ?
Rh1 C1 C5 C17 -128.9(5) . . . . ?
Rh1 C1 C5 C4 58.4(3) . . . . ?
Rh1 C1 C6 O1 -135.0(3) . . . . ?
Rh1 C1 C6 C9 -15.1(6) . . . . ?
Rh1 C25 C24 C23 9.9(6) . . . . ?
Rh1 C25 C26 C27 104.9(4) . . . . ?
Rh1 C2 C3 C13 124.8(4) . . . . ?
Rh1 C2 C3 C4 -61.9(3) . . . . ?
Rh1 C3 C4 C5 -67.6(3) . . . . ?
Rh1 C4 C5 C17 124.1(4) . . . . ?
Rh1 C4 C5 C1 -62.3(3) . . . . ?
Rh2 C1' C2' C3' 65.8(2) . . . . ?
Rh2 C1' C5' C4' -59.0(2) . . . . ?
Rh2 C1' C5' C17' 128.6(4) . . . . ?
Rh2 C1' C6' O2 134.9(3) . . . . ?
Rh2 C1' C6' C9' 15.5(6) . . . . ?
Rh2 C2' C3' C4' 61.4(2) . . . . ?
Rh2 C2' C3' C13' -124.6(4) . . . . ?
Rh2 C3' C4' C5' 67.3(3) . . . . ?
Rh2 C3' C13' C14' 177.1(3) . . . . ?
Rh2 C3' C13' C15' 57.1(5) . . . . ?
Rh2 C3' C13' C16' -64.4(4) . . . . ?
Rh2 C4' C5' C1' 63.1(2) . . . . ?
Rh2 C4' C5' C17' -124.0(3) . . . . ?
Rh2 C5' C17' C18' 50.6(4) . . . . ?
Rh2 C5' C17' C19' 171.0(3) . . . . ?
Rh2 C5' C17' C20' -70.8(4) . . . . ?
Rh2 C21' C22' C23' -104.4(4) . . . . ?
Rh2 C21' C28' C27' -14.4(5) . . . . ?
Rh2 C22' C23' C24' -33.0(5) . . . . ?
Rh2 C25' C26' C27' -105.0(4) . . . . ?
Rh2 C26' C27' C28' -32.5(4) . . . . ?
O2 C6' C9' C10' -61.9(4) . . . . ?
O2 C6' C9' C11' 174.5(3) . . . . ?
O2 C6' C9' C12' 56.9(4) . . . . ?
O2 C7' C8' F1' -178.2(3) . . . . ?
O2 C7' C8' F2' 63.1(5) . . . . ?
O2 C7' C8' F3' -60.3(5) . . . . ?
C1' C2' C3' Rh2 -68.2(2) . . . . ?
C1' C2' C3' C4' -6.8(4) . . . . ?
C1' C2' C3' C13' 167.2(3) . . . . ?
C1' C5' C17' C18' -51.4(5) . . . . ?
C1' C5' C17' C19' 69.0(5) . . . . ?
C1' C5' C17' C20' -172.8(4) . . . . ?
C1' C6' C9' C10' 58.6(5) . . . . ?
C1' C6' C9' C11' -65.1(4) . . . . ?
C1' C6' C9' C12' 177.4(3) . . . . ?
C2' C1' C5' Rh2 57.3(2) . . . . ?
C2' C1' C5' C4' -1.7(4) . . . . ?
C2' C1' C5' C17' -174.1(3) . . . . ?
C2' C1' C5' Rh2' 70.6(6) . . . . ?
C2' C1' C6' O2 45.7(4) . . . . ?
C2' C1' C6' C9' -73.6(5) . . . . ?
C2' C3' C4' Rh2 -61.6(2) . . . . ?
C2' C3' C4' C5' 5.8(4) . . . . ?
C2' C3' C4' Rh2' -52.5(4) . . . . ?
C2' C3' C13' C14' -89.7(4) . . . . ?
C2' C3' C13' C15' 150.3(4) . . . . ?
C2' C3' C13' C16' 28.7(5) . . . . ?
C3' C4' C5' Rh2 -65.6(3) . . . . ?
C3' C4' C5' C1' -2.6(4) . . . . ?
C3' C4' C5' C17' 170.4(3) . . . . ?
C3' C4' C5' Rh2' -66.8(3) . . . . ?
C4' C3' C13' C14' 82.9(5) . . . . ?
C4' C3' C13' C15' -37.0(6) . . . . ?
C4' C3' C13' C16' -158.6(4) . . . . ?
C4' C5' C17' C18' 137.4(4) . . . . ?
C4' C5' C17' C19' -102.2(4) . . . . ?
C4' C5' C17' C20' 16.0(5) . . . . ?
C5' C1' C2' Rh2 -60.4(2) . . . . ?
C5' C1' C2' C3' 5.4(4) . . . . ?
C5' C1' C2' Rh2' -69.7(5) . . . . ?
C5' C1' C6' O2 -115.7(4) . . . . ?
C5' C1' C6' C9' 124.9(4) . . . . ?
C6' O2 C7' C8' -165.3(3) . . . . ?
C6' C1' C2' Rh2 134.4(3) . . . . ?
C6' C1' C2' C3' -159.8(3) . . . . ?
C6' C1' C2' Rh2' 125.1(5) . . . . ?
C6' C1' C5' Rh2 -139.3(4) . . . . ?
C6' C1' C5' C4' 161.7(4) . . . . ?
C6' C1' C5' C17' -10.7(6) . . . . ?
C6' C1' C5' Rh2' -126.0(7) . . . . ?
C7' O2 C6' C1' 60.8(4) . . . . ?
C7' O2 C6' C9' -170.2(3) . . . . ?
C13' C3' C4' Rh2 124.5(4) . . . . ?
C13' C3' C4' C5' -168.1(4) . . . . ?
C13' C3' C4' Rh2' 133.6(5) . . . . ?
C21' C22' C23' C24' 50.1(6) . . . . ?
C22' C21' C28' C27' -95.1(5) . . . . ?
C22' C23' C24' C25' 27.1(5) . . . . ?
C23' C24' C25' Rh2 -8.7(5) . . . . ?
C23' C24' C25' C26' -91.7(5) . . . . ?
C23' C24' C25' Rh2' -22.2(7) . . . . ?
C24' C25' C26' Rh2 106.9(4) . . . . ?
C24' C25' C26' C27' 1.9(6) . . . . ?
C24' C25' C26' Rh2' 101.4(5) . . . . ?
C25' C26' C27' C28' 48.2(5) . . . . ?
C26' C27' C28' C21' 29.9(5) . . . . ?
C28' C21' C22' Rh2 107.0(4) . . . . ?
C28' C21' C22' C23' 2.6(6) . . . . ?
C28' C21' C22' Rh2' 110.7(5) . . . . ?
O1 C6 C9 C12 60.7(4) . . . . ?
O1 C6 C9 C10 -57.7(4) . . . . ?
O1 C6 C9 C11 -175.6(3) . . . . ?
O1 C7 C8 F3 59.9(5) . . . . ?
O1 C7 C8 F2 178.9(3) . . . . ?
O1 C7 C8 F1 -62.5(5) . . . . ?
C19 C17 C5 Rh1 -50.4(5) . . . . ?
C19 C17 C5 C1 52.4(6) . . . . ?
C19 C17 C5 C4 -135.8(4) . . . . ?
C19 C17 C5 Rh1' -31.4(7) . . . . ?
C15 C13 C3 Rh1 -50.6(5) . . . . ?
C15 C13 C3 C2 -145.6(4) . . . . ?
C15 C13 C3 C4 42.5(6) . . . . ?
C13 C3 C4 Rh1 -124.5(4) . . . . ?
C13 C3 C4 C5 167.9(4) . . . . ?
C13 C3 C4 Rh1' -138.8(5) . . . . ?
C1 C2 C3 Rh1 67.7(3) . . . . ?
C1 C2 C3 C13 -167.5(4) . . . . ?
C1 C2 C3 C4 5.8(5) . . . . ?
C1 C6 C9 C12 -60.0(5) . . . . ?
C1 C6 C9 C10 -178.5(3) . . . . ?
C1 C6 C9 C11 63.7(4) . . . . ?
C2 C1 C5 Rh1 -58.0(3) . . . . ?
C2 C1 C5 C17 173.1(4) . . . . ?
C2 C1 C5 C4 0.3(4) . . . . ?
C2 C1 C5 Rh1' -74.7(5) . . . . ?
C2 C1 C6 O1 -43.9(5) . . . . ?
C2 C1 C6 C9 76.0(5) . . . . ?
C2 C3 C4 Rh1 62.1(3) . . . . ?
C2 C3 C4 C5 -5.5(5) . . . . ?
C2 C3 C4 Rh1' 47.8(4) . . . . ?
C3 C4 C5 Rh1 65.6(3) . . . . ?
C3 C4 C5 C17 -170.3(4) . . . . ?
C3 C4 C5 C1 3.3(5) . . . . ?
C3 C4 C5 Rh1' 65.1(4) . . . . ?
C14 C13 C3 Rh1 70.2(5) . . . . ?
C14 C13 C3 C2 -24.8(6) . . . . ?
C14 C13 C3 C4 163.3(4) . . . . ?
C16 C13 C3 Rh1 -171.1(3) . . . . ?
C16 C13 C3 C2 93.9(5) . . . . ?
C16 C13 C3 C4 -78.0(6) . . . . ?
C5 C1 C2 Rh1 61.4(3) . . . . ?
C5 C1 C2 C3 -3.9(4) . . . . ?
C5 C1 C2 Rh1' 71.7(4) . . . . ?
C5 C1 C6 O1 117.0(4) . . . . ?
C5 C1 C6 C9 -123.2(4) . . . . ?
C18 C17 C5 Rh1 -170.9(3) . . . . ?
C18 C17 C5 C1 -68.1(6) . . . . ?
C18 C17 C5 C4 103.7(4) . . . . ?
C18 C17 C5 Rh1' -151.9(5) . . . . ?
C6 O1 C7 C8 158.3(3) . . . . ?
C6 C1 C2 Rh1 -134.3(3) . . . . ?
C6 C1 C2 C3 160.5(3) . . . . ?
C6 C1 C2 Rh1' -123.9(5) . . . . ?
C6 C1 C5 Rh1 138.8(4) . . . . ?
C6 C1 C5 C17 10.0(7) . . . . ?
C6 C1 C5 C4 -162.8(4) . . . . ?
C6 C1 C5 Rh1' 122.2(6) . . . . ?
C20 C17 C5 Rh1 71.2(5) . . . . ?
C20 C17 C5 C1 174.0(4) . . . . ?
C20 C17 C5 C4 -14.2(6) . . . . ?
C20 C17 C5 Rh1' 90.1(6) . . . . ?
C7 O1 C6 C1 -62.8(4) . . . . ?
C7 O1 C6 C9 168.2(3) . . . . ?
C22 C23 C24 C25 -28.4(6) . . . . ?
C22 C21 C28 C27 92.9(5) . . . . ?
C24 C23 C22 Rh1 34.0(5) . . . . ?
C24 C23 C22 C21 -49.2(6) . . . . ?
C24 C23 C22 Rh1' 22.9(7) . . . . ?
C24 C25 C26 Rh1 -107.6(4) . . . . ?
C24 C25 C26 C27 -2.7(7) . . . . ?
C24 C25 C26 Rh1' -104.7(5) . . . . ?
C26 C27 C28 C21 -28.6(6) . . . . ?
C26 C25 C24 C23 93.1(6) . . . . ?
C28 C27 C26 Rh1 32.1(5) . . . . ?
C28 C27 C26 C25 -49.0(6) . . . . ?
C28 C27 C26 Rh1' 46.5(6) . . . . ?
C28 C21 C22 Rh1 -105.9(4) . . . . ?
C28 C21 C22 C23 -1.6(7) . . . . ?
C28 C21 C22 Rh1' -113.8(5) . . . . ?
Rh1' C21 C22 C23 112.3(5) . . . . ?
Rh1' C21 C28 C27 -7.7(7) . . . . ?
Rh1' C1 C2 C3 -75.6(5) . . . . ?
Rh1' C1 C5 C17 -112.2(6) . . . . ?
Rh1' C1 C5 C4 75.0(5) . . . . ?
Rh1' C1 C6 O1 -144.2(4) . . . . ?
Rh1' C1 C6 C9 -24.3(6) . . . . ?
Rh1' C25 C24 C23 23.7(6) . . . . ?
Rh1' C25 C26 C27 102.1(5) . . . . ?
Rh1' C2 C3 C13 133.9(5) . . . . ?
Rh1' C2 C3 C4 -52.8(4) . . . . ?
Rh1' C4 C5 C17 124.6(5) . . . . ?
Rh1' C4 C5 C1 -61.9(3) . . . . ?
Rh2' C1' C2' C3' 75.1(5) . . . . ?
Rh2' C1' C5' C4' -72.3(6) . . . . ?
Rh2' C1' C5' C17' 115.3(6) . . . . ?
Rh2' C1' C6' O2 142.0(4) . . . . ?
Rh2' C1' C6' C9' 22.7(6) . . . . ?
Rh2' C2' C3' C4' 56.5(4) . . . . ?
Rh2' C2' C3' C13' -129.5(4) . . . . ?
Rh2' C4' C5' C1' 64.2(3) . . . . ?
Rh2' C4' C5' C17' -122.8(4) . . . . ?
Rh2' C5' C17' C18' 36.9(7) . . . . ?
Rh2' C5' C17' C19' 157.3(6) . . . . ?
Rh2' C5' C17' C20' -84.5(6) . . . . ?
Rh2' C21' C22' C23' -108.0(5) . . . . ?
Rh2' C21' C28' C27' -0.1(8) . . . . ?
Rh2' C22' C23' C24' -21.1(7) . . . . ?
Rh2' C25' C26' C27' -99.5(5) . . . . ?
Rh2' C26' C27' C28' -41.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
