# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1582590'
_audit_update_record             
;
2017-12-02 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 Cl4 F6 Rh'
_chemical_formula_sum            'C22 H15 Cl4 F6 Rh'
_chemical_formula_weight         638.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H15 F6 Cl4 Rh'
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'
Cl Cl 0.1484 0.1585 '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                   8.6634(2)
_cell_length_b                   13.9649(4)
_cell_length_c                   19.5079(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2360.15(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.3610
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.2947
_exptl_crystal_size_mid          0.2086
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20500
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.920
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   65.00   1.0000    5.3350
omega____ theta____ kappa____ phi______ frames
    -       11.9027   57.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   60.00   95.00   1.0000    5.3350
omega____ theta____ kappa____ phi______ frames
    -       11.9027  179.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   81.00   1.0000    5.3350
omega____ theta____ kappa____ phi______ frames
    -       11.9027   57.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   34.00   1.0000    5.3350
omega____ theta____ kappa____ phi______ frames
    -       11.9027  -57.0000    0.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0009789000
_diffrn_orient_matrix_UB_12      0.0426994000
_diffrn_orient_matrix_UB_13      -0.0197086000
_diffrn_orient_matrix_UB_21      0.0008206000
_diffrn_orient_matrix_UB_22      0.0275040000
_diffrn_orient_matrix_UB_23      0.0305558000
_diffrn_orient_matrix_UB_31      0.0818526000
_diffrn_orient_matrix_UB_32      0.0002800000
_diffrn_orient_matrix_UB_33      -0.0005138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                5103
_reflns_number_total             5933
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1874 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.029
_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)+(0.0249P)²+0.6511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.46523(3) 0.47130(2) 0.67166(2) 0.04224(9) Uani 1 1 d . . . . .
Cl13 Cl 0.99653(12) 0.35643(13) 0.82723(8) 0.0895(4) Uani 1 1 d . . . . .
Cl15 Cl 0.43885(17) 0.31692(10) 0.94157(7) 0.0764(4) Uani 1 1 d . . . . .
Cl23 Cl 0.5923(3) 0.11653(12) 0.53639(10) 0.1138(7) Uani 1 1 d . . . . .
Cl25 Cl 0.00580(18) 0.19117(14) 0.60769(10) 0.1119(6) Uani 1 1 d . . . . .
F12 F 0.8202(3) 0.4230(2) 0.71044(13) 0.0681(8) Uani 1 1 d . . . . .
F14 F 0.7741(3) 0.3073(2) 0.93345(14) 0.0753(8) Uani 1 1 d . . . . .
F16 F 0.3323(3) 0.3900(2) 0.80968(14) 0.0666(8) Uani 1 1 d . . . . .
F22 F 0.6482(3) 0.3034(2) 0.59573(17) 0.0772(9) Uani 1 1 d . . . . .
F24 F 0.2609(5) 0.0807(2) 0.54944(18) 0.1099(13) Uani 1 1 d . . . . .
F26 F 0.1400(3) 0.3653(2) 0.66222(17) 0.0744(8) Uani 1 1 d . . . . .
C34 C 0.3928(6) 0.6132(3) 0.6978(2) 0.0529(11) Uani 1 1 d . . . . .
C35 C 0.3191(5) 0.5855(3) 0.6335(2) 0.0499(10) Uani 1 1 d . . . . .
C31 C 0.4322(5) 0.5691(3) 0.5850(2) 0.0479(10) Uani 1 1 d . . . . .
C32 C 0.5797(5) 0.5821(3) 0.6184(2) 0.0495(10) Uani 1 1 d . . . . .
C33 C 0.5531(5) 0.6157(3) 0.6870(2) 0.0498(10) Uani 1 1 d . . . . .
C39 C 0.3078(7) 0.6355(4) 0.7623(3) 0.0801(16) Uani 1 1 d . . . . .
H39A H 0.2303 0.5876 0.7700 0.120 Uiso 1 1 calc GR . . . .
H39B H 0.2596 0.6971 0.7582 0.120 Uiso 1 1 calc GR . . . .
H39C H 0.3788 0.6361 0.8000 0.120 Uiso 1 1 calc GR . . . .
C40 C 0.1473(5) 0.5803(4) 0.6232(3) 0.0702(14) Uani 1 1 d . . . . .
H40A H 0.1246 0.5375 0.5861 0.105 Uiso 1 1 calc GR . . . .
H40B H 0.1083 0.6430 0.6126 0.105 Uiso 1 1 calc GR . . . .
H40C H 0.0993 0.5573 0.6643 0.105 Uiso 1 1 calc GR . . . .
C36 C 0.4124(6) 0.5420(4) 0.5115(2) 0.0700(13) Uani 1 1 d . . . . .
H36A H 0.4761 0.4876 0.5013 0.105 Uiso 1 1 calc GR . . . .
H36B H 0.4421 0.5948 0.4828 0.105 Uiso 1 1 calc GR . . . .
H36C H 0.3062 0.5262 0.5031 0.105 Uiso 1 1 calc GR . . . .
C37 C 0.7326(5) 0.5701(4) 0.5860(3) 0.0677(14) Uani 1 1 d . . . . .
H37A H 0.8079 0.5553 0.6205 0.102 Uiso 1 1 calc GR . . . .
H37B H 0.7611 0.6283 0.5631 0.102 Uiso 1 1 calc GR . . . .
H37C H 0.7281 0.5188 0.5533 0.102 Uiso 1 1 calc GR . . . .
C38 C 0.6739(6) 0.6466(4) 0.7373(3) 0.0737(16) Uani 1 1 d . . . . .
H38A H 0.6388 0.6338 0.7830 0.111 Uiso 1 1 calc GR . . . .
H38B H 0.6929 0.7139 0.7321 0.111 Uiso 1 1 calc GR . . . .
H38C H 0.7676 0.6118 0.7288 0.111 Uiso 1 1 calc GR . . . .
C11 C 0.5704(4) 0.4091(3) 0.7554(2) 0.0424(9) Uani 1 1 d . . . . .
C12 C 0.7280(5) 0.3984(3) 0.7629(2) 0.0472(10) Uani 1 1 d . . . . .
C13 C 0.7993(4) 0.3658(3) 0.8215(2) 0.0532(10) Uani 1 1 d . . . . .
C14 C 0.7088(5) 0.3405(3) 0.8759(2) 0.0524(11) Uani 1 1 d . . . . .
C15 C 0.5508(5) 0.3484(3) 0.8729(2) 0.0495(10) Uani 1 1 d . . . . .
C16 C 0.4886(4) 0.3821(3) 0.8124(2) 0.0458(9) Uani 1 1 d . . . . .
C21 C 0.3972(5) 0.3414(3) 0.6303(2) 0.0419(9) Uani 1 1 d . . . . .
C22 C 0.4977(5) 0.2792(3) 0.5989(2) 0.0507(11) Uani 1 1 d . . . . .
C23 C 0.4555(7) 0.1919(3) 0.5713(2) 0.0651(12) Uani 1 1 d . . . . .
C24 C 0.3035(8) 0.1664(4) 0.5741(3) 0.0698(14) Uani 1 1 d . . . . .
C25 C 0.1963(6) 0.2246(4) 0.6045(3) 0.0633(13) Uani 1 1 d . . . . .
C26 C 0.2467(5) 0.3104(3) 0.6317(2) 0.0507(10) Uani 1 1 d . . . . .


_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 C34 2.140(4) . ?
Rh1 C35 2.168(4) . ?
Rh1 C31 2.193(4) . ?
Rh1 C32 2.110(4) . ?
Rh1 C33 2.177(4) . ?
Rh1 C11 2.062(4) . ?
Rh1 C21 2.072(4) . ?
Cl13 C13 1.717(4) . ?
Cl15 C15 1.712(4) . ?
Cl23 C23 1.725(5) . ?
Cl25 C25 1.716(5) . ?
F12 C12 1.343(5) . ?
F14 C14 1.339(5) . ?
F16 C16 1.359(4) . ?
F22 C22 1.347(5) . ?
F24 C24 1.341(5) . ?
F26 C26 1.340(5) . ?
C34 C35 1.460(6) . ?
C34 C33 1.405(6) . ?
C34 C39 1.490(6) . ?
C35 C31 1.382(6) . ?
C35 C40 1.503(6) . ?
C31 C32 1.446(6) . ?
C31 C36 1.492(6) . ?
C32 C33 1.437(6) . ?
C32 C37 1.478(6) . ?
C33 C38 1.497(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C11 C12 1.381(5) . ?
C11 C16 1.372(5) . ?
C12 C13 1.378(6) . ?
C13 C14 1.366(6) . ?
C14 C15 1.375(6) . ?
C15 C16 1.379(5) . ?
C21 C22 1.373(6) . ?
C21 C26 1.374(6) . ?
C22 C23 1.382(6) . ?
C23 C24 1.366(8) . ?
C24 C25 1.369(8) . ?
C25 C26 1.382(6) . ?

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
C34 Rh1 C35 39.60(17) . . ?
C34 Rh1 C31 64.45(16) . . ?
C34 Rh1 C33 37.97(16) . . ?
C35 Rh1 C31 36.95(16) . . ?
C35 Rh1 C33 64.53(16) . . ?
C32 Rh1 C34 64.93(17) . . ?
C32 Rh1 C35 64.30(16) . . ?
C32 Rh1 C31 39.22(15) . . ?
C32 Rh1 C33 39.14(16) . . ?
C33 Rh1 C31 64.83(15) . . ?
C11 Rh1 C34 109.34(16) . . ?
C11 Rh1 C35 147.13(16) . . ?
C11 Rh1 C31 158.58(15) . . ?
C11 Rh1 C32 119.39(15) . . ?
C11 Rh1 C33 97.28(15) . . ?
C11 Rh1 C21 93.74(15) . . ?
C21 Rh1 C34 145.13(18) . . ?
C21 Rh1 C35 110.14(17) . . ?
C21 Rh1 C31 102.00(15) . . ?
C21 Rh1 C32 125.72(16) . . ?
C21 Rh1 C33 164.77(15) . . ?
C35 C34 Rh1 71.2(2) . . ?
C35 C34 C39 124.4(4) . . ?
C33 C34 Rh1 72.4(3) . . ?
C33 C34 C35 108.1(4) . . ?
C33 C34 C39 127.5(4) . . ?
C39 C34 Rh1 122.6(3) . . ?
C34 C35 Rh1 69.2(2) . . ?
C34 C35 C40 124.1(4) . . ?
C31 C35 Rh1 72.5(2) . . ?
C31 C35 C34 108.8(4) . . ?
C31 C35 C40 127.1(4) . . ?
C40 C35 Rh1 126.1(3) . . ?
C35 C31 Rh1 70.6(2) . . ?
C35 C31 C32 107.2(3) . . ?
C35 C31 C36 128.2(4) . . ?
C32 C31 Rh1 67.3(2) . . ?
C32 C31 C36 124.6(4) . . ?
C36 C31 Rh1 126.7(3) . . ?
C31 C32 Rh1 73.5(2) . . ?
C31 C32 C37 125.7(4) . . ?
C33 C32 Rh1 72.9(2) . . ?
C33 C32 C31 108.7(4) . . ?
C33 C32 C37 125.4(4) . . ?
C37 C32 Rh1 123.3(3) . . ?
C34 C33 Rh1 69.6(3) . . ?
C34 C33 C32 106.8(4) . . ?
C34 C33 C38 126.9(4) . . ?
C32 C33 Rh1 67.9(2) . . ?
C32 C33 C38 126.2(4) . . ?
C38 C33 Rh1 127.0(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C11 Rh1 124.5(3) . . ?
C16 C11 Rh1 122.0(3) . . ?
C16 C11 C12 113.3(3) . . ?
F12 C12 C11 118.7(4) . . ?
F12 C12 C13 116.8(3) . . ?
C13 C12 C11 124.5(4) . . ?
C12 C13 Cl13 121.7(3) . . ?
C14 C13 Cl13 120.1(3) . . ?
C14 C13 C12 118.2(4) . . ?
F14 C14 C13 119.9(4) . . ?
F14 C14 C15 119.0(4) . . ?
C13 C14 C15 121.1(4) . . ?
C14 C15 Cl15 120.6(3) . . ?
C14 C15 C16 117.0(4) . . ?
C16 C15 Cl15 122.4(3) . . ?
F16 C16 C11 117.4(3) . . ?
F16 C16 C15 116.8(3) . . ?
C11 C16 C15 125.8(3) . . ?
C22 C21 Rh1 123.1(3) . . ?
C22 C21 C26 114.4(4) . . ?
C26 C21 Rh1 122.5(3) . . ?
F22 C22 C21 118.4(4) . . ?
F22 C22 C23 117.3(4) . . ?
C21 C22 C23 124.3(4) . . ?
C22 C23 Cl23 120.7(4) . . ?
C24 C23 Cl23 121.3(4) . . ?
C24 C23 C22 118.0(5) . . ?
F24 C24 C23 118.9(6) . . ?
F24 C24 C25 119.9(6) . . ?
C23 C24 C25 121.1(4) . . ?
C24 C25 Cl25 120.4(4) . . ?
C24 C25 C26 117.8(5) . . ?
C26 C25 Cl25 121.7(4) . . ?
F26 C26 C21 118.9(4) . . ?
F26 C26 C25 116.7(4) . . ?
C21 C26 C25 124.4(4) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -6 -26 0.1110 0.0000 -6.0000 -25.9999 0.2562 -0.9595 0.0117
0 6 26 0.1144 -0.0000 6.0000 25.9999 -0.2562 0.9595 -0.0117
12 0 -2 0.1009 12.0000 -0.0001 -1.9997 0.0277 -0.0513 0.9833
-12 0 1 0.1041 -12.0000 0.0001 0.9997 -0.0080 0.0207 -0.9827
0 20 4 0.1588 -0.0000 20.0000 3.9999 0.7752 0.6723 0.0035
0 -20 -4 0.1331 0.0000 -20.0000 -3.9999 -0.7752 -0.6723 -0.0035
0 -17 -14 0.1092 0.0000 -17.0000 -13.9999 -0.4500 -0.8953 0.0024
0 17 14 0.1485 -0.0000 17.0000 13.9999 0.4500 0.8953 -0.0024
0 -4 -27 0.1041 0.0000 -4.0000 -27.0000 0.3613 -0.9350 0.0128
0 4 27 0.1127 -0.0000 4.0000 27.0000 -0.3613 0.9350 -0.0128
0 -12 22 0.1315 0.0000 -12.0000 22.0001 -0.9460 0.3422 -0.0147
0 12 -22 0.1144 -0.0000 12.0000 -22.0001 0.9460 -0.3422 0.0147
0 -17 13 0.1383 0.0000 -17.0000 13.0001 -0.9821 -0.0703 -0.0114
0 17 -13 0.1212 -0.0000 17.0000 -13.0001 0.9821 0.0703 0.0114
0 -1 -27 0.1007 0.0000 -1.0000 -27.0000 0.4894 -0.8525 0.0136
0 1 27 0.0973 -0.0000 1.0000 27.0000 -0.4894 0.8525 -0.0136

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1582591'
_audit_update_record             
;
2017-12-02 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 F10 N Rh'
_chemical_formula_sum            'C24 H18 F10 N Rh'
_chemical_formula_weight         613.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H18 F10 N Rh'
_chemical_oxdiff_usercomment     yellow
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   8.8736(4)
_cell_length_b                   9.2267(3)
_cell_length_c                   16.5011(7)
_cell_angle_alpha                85.672(4)
_cell_angle_beta                 75.218(4)
_cell_angle_gamma                61.708(4)
_cell_volume                     1148.61(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    294
_cell_measurement_theta_max      75.9640
_cell_measurement_theta_min      2.7380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2505
_exptl_crystal_size_mid          0.0998
_exptl_crystal_size_min          0.0601
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8234
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.095
_diffrn_reflns_theta_min         2.773
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00   30.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -      -40.9313   57.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   26.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -      -40.9313   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega -108.00  -18.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   84.00  124.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  133.00  178.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  102.00  129.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00   88.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00  140.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  121.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   62.00  120.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -121.0000  145.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00   71.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  101.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00  136.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   84.00  167.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  178.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  138.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
 17 omega   48.00  109.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0771825000
_diffrn_orient_matrix_UB_12      0.0069378000
_diffrn_orient_matrix_UB_13      0.0953690000
_diffrn_orient_matrix_UB_21      0.1878970000
_diffrn_orient_matrix_UB_22      -0.1060375000
_diffrn_orient_matrix_UB_23      0.0122221000
_diffrn_orient_matrix_UB_31      0.0141340000
_diffrn_orient_matrix_UB_32      0.1573709000
_diffrn_orient_matrix_UB_33      0.0102607000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4351
_reflns_number_total             4673
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.077
_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     331
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.048
_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)+(0.0473P)²+0.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C2(H2A,H2B,
 H2C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.17203(2) 0.24529(2) 0.25013(2) 0.03746(8) Uani 1 1 d . . . . .
F15 F 0.5461(3) 0.5402(3) 0.07669(16) 0.0779(6) Uani 1 1 d . . . . .
F26 F -0.1478(3) 0.6224(3) 0.32239(15) 0.0673(5) Uani 1 1 d . . . . .
F22 F 0.4179(2) 0.2555(2) 0.36711(13) 0.0573(4) Uani 1 1 d . . . . .
F14 F 0.8553(3) 0.2566(4) 0.03658(16) 0.0857(8) Uani 1 1 d . . . . .
F16 F 0.2567(3) 0.5405(2) 0.17385(14) 0.0630(5) Uani 1 1 d . . . . .
F24 F 0.0677(3) 0.7641(3) 0.51550(14) 0.0765(6) Uani 1 1 d . . . . .
F25 F -0.1913(3) 0.8301(2) 0.43729(15) 0.0682(5) Uani 1 1 d . . . . .
F13 F 0.8709(3) -0.0299(3) 0.10049(19) 0.0890(8) Uani 1 1 d . . . . .
F12 F 0.5840(3) -0.0362(2) 0.19543(17) 0.0755(6) Uani 1 1 d . . . . .
F23 F 0.3718(3) 0.4718(3) 0.47776(15) 0.0725(6) Uani 1 1 d . . . . .
N1 N 0.2841(3) 0.0669(3) 0.33188(16) 0.0492(5) Uani 1 1 d . . . . .
C14 C 0.7110(4) 0.2549(5) 0.0876(2) 0.0594(8) Uani 1 1 d . . . . .
C33 C 0.1375(4) 0.2234(4) 0.12589(17) 0.0461(6) Uani 1 1 d . . . . .
C35 C -0.1049(4) 0.3136(4) 0.24091(18) 0.0484(6) Uani 1 1 d . . . . .
C31 C -0.0074(5) 0.1424(4) 0.24133(19) 0.0533(7) Uani 1 1 d . . . . .
C12 C 0.5664(4) 0.1119(4) 0.1692(2) 0.0523(7) Uani 1 1 d . . . . .
C23 C 0.2414(4) 0.5074(4) 0.43923(19) 0.0514(6) Uani 1 1 d . . . . .
C22 C 0.2609(4) 0.3960(3) 0.38083(17) 0.0441(5) Uani 1 1 d . . . . .
C24 C 0.0899(5) 0.6544(4) 0.45844(18) 0.0525(7) Uani 1 1 d . . . . .
C15 C 0.5546(4) 0.3987(4) 0.10715(19) 0.0537(7) Uani 1 1 d . . . . .
C37 C 0.2735(6) -0.0924(5) 0.1432(3) 0.0766(11) Uani 1 1 d . . . . .
H37A H 0.3843 -0.1011 0.1109 0.115 Uiso 1 1 calc GR . . . .
H37B H 0.2272 -0.1344 0.1098 0.115 Uiso 1 1 calc GR . . . .
H37C H 0.2912 -0.1553 0.1922 0.115 Uiso 1 1 calc GR . . . .
C39 C -0.0796(5) 0.5366(4) 0.1373(3) 0.0640(8) Uani 1 1 d . . . . .
H39A H -0.1477 0.6181 0.1830 0.096 Uiso 1 1 calc GR . . . .
H39B H -0.1529 0.5467 0.1011 0.096 Uiso 1 1 calc GR . . . .
H39C H 0.0180 0.5529 0.1062 0.096 Uiso 1 1 calc GR . . . .
C36 C -0.0572(7) 0.0333(6) 0.3008(3) 0.0800(12) Uani 1 1 d . . . . .
H36A H 0.0479 -0.0613 0.3087 0.120 Uiso 1 1 calc GR . . . .
H36B H -0.1248 -0.0019 0.2782 0.120 Uiso 1 1 calc GR . . . .
H36C H -0.1267 0.0928 0.3537 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.7180(4) 0.1116(5) 0.1188(2) 0.0596(8) Uani 1 1 d . . . . .
C21 C 0.1354(4) 0.4212(3) 0.33781(16) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.3388(4) -0.0315(4) 0.3762(2) 0.0498(6) Uani 1 1 d . . . . .
C16 C 0.4060(4) 0.3938(4) 0.15874(19) 0.0480(6) Uani 1 1 d . . . . .
C2 C 0.4135(5) -0.1571(4) 0.4344(3) 0.0675(9) Uani 1 1 d . . . . .
H2A H 0.3987 -0.2507 0.4255 0.101 Uiso 1 1 calc GR . . . .
H2B H 0.3539 -0.1127 0.4910 0.101 Uiso 1 1 calc GR . . . .
H2C H 0.5371 -0.1905 0.4249 0.101 Uiso 1 1 calc GR . . . .
C34 C -0.0115(4) 0.3690(4) 0.17100(18) 0.0453(6) Uani 1 1 d . . . . .
C40 C -0.2872(5) 0.4156(6) 0.2956(2) 0.0727(11) Uani 1 1 d . . . . .
H40A H -0.2842 0.4023 0.3535 0.109 Uiso 1 1 calc GR . . . .
H40B H -0.3663 0.3801 0.2848 0.109 Uiso 1 1 calc GR . . . .
H40C H -0.3278 0.5295 0.2834 0.109 Uiso 1 1 calc GR . . . .
C11 C 0.4043(3) 0.2521(3) 0.19071(17) 0.0426(5) Uani 1 1 d . . . . .
C38 C 0.2560(5) 0.2203(5) 0.0419(2) 0.0645(8) Uani 1 1 d . . . . .
H38A H 0.2590 0.3232 0.0356 0.097 Uiso 1 1 calc GR . . . .
H38B H 0.2114 0.2036 -0.0019 0.097 Uiso 1 1 calc GR . . . .
H38C H 0.3733 0.1320 0.0383 0.097 Uiso 1 1 calc GR . . . .
C32 C 0.1454(4) 0.0847(4) 0.16938(19) 0.0499(6) Uani 1 1 d . . . . .
C26 C -0.0126(4) 0.5728(4) 0.35972(18) 0.0453(6) Uani 1 1 d . . . . .
C25 C -0.0395(4) 0.6875(4) 0.41856(19) 0.0502(6) Uani 1 1 d . . . . .


_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 N1 2.077(3) . ?
Rh1 C33 2.186(3) . ?
Rh1 C35 2.273(3) . ?
Rh1 C31 2.243(3) . ?
Rh1 C21 2.109(3) . ?
Rh1 C34 2.181(3) . ?
Rh1 C11 2.072(3) . ?
Rh1 C32 2.195(3) . ?
F15 C15 1.338(4) . ?
F26 C26 1.358(4) . ?
F22 C22 1.358(3) . ?
F14 C14 1.347(4) . ?
F16 C16 1.353(4) . ?
F24 C24 1.345(3) . ?
F25 C25 1.346(4) . ?
F13 C13 1.344(4) . ?
F12 C12 1.350(4) . ?
F23 C23 1.354(4) . ?
N1 C1 1.122(4) . ?
C14 C15 1.372(5) . ?
C14 C13 1.361(6) . ?
C33 C34 1.439(4) . ?
C33 C38 1.504(4) . ?
C33 C32 1.400(4) . ?
C35 C31 1.396(5) . ?
C35 C34 1.450(4) . ?
C35 C40 1.503(4) . ?
C31 C36 1.490(5) . ?
C31 C32 1.456(4) . ?
C12 C13 1.389(5) . ?
C12 C11 1.383(4) . ?
C23 C22 1.383(4) . ?
C23 C24 1.366(5) . ?
C22 C21 1.390(4) . ?
C24 C25 1.367(5) . ?
C15 C16 1.393(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C32 1.498(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C34 1.490(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C21 C26 1.380(4) . ?
C1 C2 1.460(4) . ?
C16 C11 1.378(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C26 C25 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 C33 131.08(11) . . ?
N1 Rh1 C35 118.77(11) . . ?
N1 Rh1 C31 91.03(11) . . ?
N1 Rh1 C21 87.18(10) . . ?
N1 Rh1 C34 153.74(11) . . ?
N1 Rh1 C32 96.44(11) . . ?
C33 Rh1 C35 62.64(10) . . ?
C33 Rh1 C31 62.53(11) . . ?
C33 Rh1 C32 37.26(11) . . ?
C31 Rh1 C35 36.02(13) . . ?
C21 Rh1 C33 141.65(11) . . ?
C21 Rh1 C35 104.88(10) . . ?
C21 Rh1 C31 129.52(11) . . ?
C21 Rh1 C34 108.57(11) . . ?
C21 Rh1 C32 167.05(11) . . ?
C34 Rh1 C33 38.49(11) . . ?
C34 Rh1 C35 37.93(11) . . ?
C34 Rh1 C31 62.72(12) . . ?
C34 Rh1 C32 63.80(11) . . ?
C11 Rh1 N1 94.89(11) . . ?
C11 Rh1 C33 87.93(11) . . ?
C11 Rh1 C35 144.72(11) . . ?
C11 Rh1 C31 144.45(11) . . ?
C11 Rh1 C21 85.83(10) . . ?
C11 Rh1 C34 106.81(11) . . ?
C11 Rh1 C32 106.17(11) . . ?
C32 Rh1 C35 62.50(11) . . ?
C32 Rh1 C31 38.29(12) . . ?
C1 N1 Rh1 176.9(3) . . ?
F14 C14 C15 119.7(4) . . ?
F14 C14 C13 120.7(3) . . ?
C13 C14 C15 119.6(3) . . ?
C34 C33 Rh1 70.57(15) . . ?
C34 C33 C38 125.2(3) . . ?
C38 C33 Rh1 127.7(2) . . ?
C32 C33 Rh1 71.71(16) . . ?
C32 C33 C34 109.1(3) . . ?
C32 C33 C38 125.5(3) . . ?
C31 C35 Rh1 70.80(17) . . ?
C31 C35 C34 108.0(3) . . ?
C31 C35 C40 124.7(3) . . ?
C34 C35 Rh1 67.59(15) . . ?
C34 C35 C40 126.7(3) . . ?
C40 C35 Rh1 134.2(2) . . ?
C35 C31 Rh1 73.18(17) . . ?
C35 C31 C36 126.3(3) . . ?
C35 C31 C32 108.7(3) . . ?
C36 C31 Rh1 127.5(3) . . ?
C32 C31 Rh1 69.08(16) . . ?
C32 C31 C36 124.8(4) . . ?
F12 C12 C13 115.8(3) . . ?
F12 C12 C11 120.6(3) . . ?
C11 C12 C13 123.5(3) . . ?
F23 C23 C22 120.4(3) . . ?
F23 C23 C24 119.6(3) . . ?
C24 C23 C22 120.0(3) . . ?
F22 C22 C23 114.1(3) . . ?
F22 C22 C21 121.2(2) . . ?
C23 C22 C21 124.7(3) . . ?
F24 C24 C23 121.0(3) . . ?
F24 C24 C25 120.6(3) . . ?
C23 C24 C25 118.4(3) . . ?
F15 C15 C14 120.1(3) . . ?
F15 C15 C16 121.1(3) . . ?
C14 C15 C16 118.8(3) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F13 C13 C14 120.1(3) . . ?
F13 C13 C12 120.1(4) . . ?
C14 C13 C12 119.8(3) . . ?
C22 C21 Rh1 122.9(2) . . ?
C26 C21 Rh1 125.2(2) . . ?
C26 C21 C22 111.9(2) . . ?
N1 C1 C2 178.1(4) . . ?
F16 C16 C15 115.0(3) . . ?
F16 C16 C11 120.9(3) . . ?
C11 C16 C15 124.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C33 C34 Rh1 70.94(16) . . ?
C33 C34 C35 106.8(3) . . ?
C33 C34 C39 124.4(3) . . ?
C35 C34 Rh1 74.47(17) . . ?
C35 C34 C39 126.8(3) . . ?
C39 C34 Rh1 132.2(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C11 Rh1 122.9(2) . . ?
C16 C11 Rh1 122.4(2) . . ?
C16 C11 C12 114.1(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C32 Rh1 71.03(16) . . ?
C33 C32 C31 107.2(3) . . ?
C33 C32 C37 127.3(3) . . ?
C31 C32 Rh1 72.63(17) . . ?
C31 C32 C37 125.2(3) . . ?
C37 C32 Rh1 126.7(3) . . ?
F26 C26 C21 120.6(3) . . ?
F26 C26 C25 113.7(3) . . ?
C21 C26 C25 125.6(3) . . ?
F25 C25 C24 119.7(3) . . ?
F25 C25 C26 120.9(3) . . ?
C24 C25 C26 119.3(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 6 -1 0.0594 0.0000 5.5000 -1.5000 -0.1049 -0.6015 0.8501
0 -6 1 0.0404 -0.0000 -5.5000 1.5000 0.1049 0.6015 -0.8501
-4 1 -5 0.0852 -4.0000 1.0000 -5.0000 -0.1612 -0.9187 0.0495
4 -1 5 0.0852 4.0000 -1.0000 5.0000 0.1612 0.9187 -0.0495
5 5 5 0.1118 5.0000 4.5000 4.5000 0.0745 0.5173 0.8250
-5 -5 -5 0.0958 -5.0000 -4.5000 -4.5000 -0.0745 -0.5173 -0.8250
0 1 11 0.0386 0.0000 0.5000 10.5000 1.0048 0.0753 0.1864
0 -1 -11 0.0216 -0.0000 -0.5000 -10.5000 -1.0048 -0.0753 -0.1864

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1582593'
_audit_update_record             
;
2017-12-02 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 Cl4 F6 O2 Rh2'
_chemical_formula_sum            'C32 H32 Cl4 F6 O2 Rh2'
_chemical_formula_weight         910.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 Cl4 F6 O2 Rh2'
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'
F F 0.0171 0.0103 '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'
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                   11.1207(9)
_cell_length_b                   11.2919(8)
_cell_length_c                   16.0905(10)
_cell_angle_alpha                89.827(6)
_cell_angle_beta                 70.323(7)
_cell_angle_gamma                65.775(8)
_cell_volume                     1713.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5411
_cell_measurement_temperature    294
_cell_measurement_theta_max      28.4480
_cell_measurement_theta_min      2.2080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3352
_exptl_crystal_size_mid          0.1289
_exptl_crystal_size_min          0.0865
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12210
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.591
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   57.00   1.0000    7.1750
omega____ theta____ kappa____ phi______ frames
    -       -9.9495   57.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   15.00   1.0000    7.1750
omega____ theta____ kappa____ phi______ frames
    -       -9.9495  -57.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  100.00   1.0000    7.1750
omega____ theta____ kappa____ phi______ frames
    -       11.9027  179.0000 -180.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0403655000
_diffrn_orient_matrix_UB_12      -0.0686786000
_diffrn_orient_matrix_UB_13      -0.0036834000
_diffrn_orient_matrix_UB_21      -0.0581937000
_diffrn_orient_matrix_UB_22      -0.0108541000
_diffrn_orient_matrix_UB_23      -0.0005830000
_diffrn_orient_matrix_UB_31      0.0253287000
_diffrn_orient_matrix_UB_32      -0.0055258000
_diffrn_orient_matrix_UB_33      -0.0472597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6014
_reflns_number_total             7832
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.073
_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)+(0.0285P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-O2
 1 with sigma of 0.02
 H1-O1
 1 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C), C60(H60A,H60B,H60C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.13812(3) 0.42586(2) 0.73856(2) 0.03216(8) Uani 1 1 d . . . . .
Rh2 Rh 0.35803(3) 0.55083(3) 0.74538(2) 0.03275(9) Uani 1 1 d . . . . .
Cl3 Cl 0.11908(18) 0.98384(13) 0.57399(9) 0.0870(4) Uani 1 1 d . . . . .
Cl4 Cl -0.13759(15) 1.03326(12) 0.92921(9) 0.0862(4) Uani 1 1 d . . . . .
F6 F 0.0868(3) 0.7712(2) 0.90524(13) 0.0605(7) Uani 1 1 d . . . . .
O1 O 0.2112(3) 0.4874(2) 0.82740(15) 0.0356(5) Uani 1 1 d D . . . .
O2 O 0.2974(3) 0.4745(2) 0.65484(14) 0.0363(6) Uani 1 1 d D . . . .
F5 F -0.0943(3) 1.1113(2) 0.7516(2) 0.0856(9) Uani 1 1 d . . . . .
C21 C 0.2057(4) 0.7381(3) 0.7503(2) 0.0364(8) Uani 1 1 d . . . . .
C26 C 0.0979(4) 0.8171(3) 0.8265(2) 0.0445(9) Uani 1 1 d . . . . .
C25 C -0.0036(5) 0.9424(4) 0.8301(3) 0.0529(11) Uani 1 1 d . . . . .
C24 C 0.0060(5) 0.9917(4) 0.7508(3) 0.0574(12) Uani 1 1 d . . . . .
C23 C 0.1115(5) 0.9199(4) 0.6721(3) 0.0529(11) Uani 1 1 d . . . . .
F4 F 0.3105(3) 0.7283(2) 0.59462(14) 0.0620(7) Uani 1 1 d . . . . .
C22 C 0.2068(5) 0.7966(4) 0.6747(3) 0.0451(9) Uani 1 1 d . . . . .
Cl2 Cl -0.36338(14) 0.84538(11) 0.97759(8) 0.0745(4) Uani 1 1 d . . . . .
F3 F -0.1046(2) 0.6043(2) 0.91714(13) 0.0530(6) Uani 1 1 d . . . . .
F1 F 0.0385(3) 0.6466(2) 0.61216(13) 0.0552(6) Uani 1 1 d . . . . .
F2 F -0.3794(3) 0.9736(2) 0.82040(17) 0.0727(8) Uani 1 1 d . . . . .
C16 C -0.1225(4) 0.6699(3) 0.8478(2) 0.0391(8) Uani 1 1 d . . . . .
C12 C -0.0526(4) 0.6906(3) 0.6988(2) 0.0389(9) Uani 1 1 d . . . . .
C11 C -0.0224(4) 0.6137(3) 0.7628(2) 0.0356(8) Uani 1 1 d . . . . .
C15 C -0.2434(4) 0.7879(4) 0.8700(2) 0.0442(9) Uani 1 1 d . . . . .
C13 C -0.1687(4) 0.8099(3) 0.7155(3) 0.0440(9) Uani 1 1 d . . . . .
C14 C -0.2633(4) 0.8572(3) 0.8018(3) 0.0466(10) Uani 1 1 d . . . . .
Cl1 Cl -0.19840(15) 0.89868(11) 0.63107(8) 0.0721(4) Uani 1 1 d . . . . .
C34 C 0.0776(6) 0.3167(4) 0.6679(3) 0.0619(14) Uani 1 1 d . . . . .
C32 C 0.2225(5) 0.2137(4) 0.7429(3) 0.0550(12) Uani 1 1 d . . . . .
C31 C 0.0819(5) 0.2810(4) 0.8056(3) 0.0553(11) Uani 1 1 d . . . . .
C40 C -0.1672(6) 0.4122(5) 0.7983(5) 0.125(3) Uani 1 1 d . . . . .
H40A H -0.1970 0.4631 0.8552 0.187 Uiso 1 1 calc GR . . . .
H40B H -0.2061 0.3493 0.8059 0.187 Uiso 1 1 calc GR . . . .
H40C H -0.2001 0.4695 0.7586 0.187 Uiso 1 1 calc GR . . . .
C38 C 0.3464(8) 0.1840(6) 0.5715(4) 0.128(3) Uani 1 1 d . . . . .
H38A H 0.3680 0.2555 0.5510 0.192 Uiso 1 1 calc GR . . . .
H38B H 0.3263 0.1468 0.5273 0.192 Uiso 1 1 calc GR . . . .
H38C H 0.4262 0.1179 0.5815 0.192 Uiso 1 1 calc GR . . . .
C39 C 0.0250(8) 0.3571(6) 0.5916(4) 0.134(3) Uani 1 1 d . . . . .
H39A H -0.0468 0.4463 0.6080 0.201 Uiso 1 1 calc GR . . . .
H39B H -0.0141 0.3003 0.5798 0.201 Uiso 1 1 calc GR . . . .
H39C H 0.1027 0.3502 0.5390 0.201 Uiso 1 1 calc GR . . . .
C33 C 0.2189(5) 0.2341(4) 0.6578(3) 0.0582(12) Uani 1 1 d . . . . .
C35 C -0.0073(5) 0.3408(4) 0.7593(4) 0.0597(12) Uani 1 1 d . . . . .
C37 C 0.3502(7) 0.1316(5) 0.7660(5) 0.118(3) Uani 1 1 d . . . . .
H37A H 0.4324 0.0922 0.7121 0.177 Uiso 1 1 calc GR . . . .
H37B H 0.3342 0.0639 0.7975 0.177 Uiso 1 1 calc GR . . . .
H37C H 0.3650 0.1867 0.8031 0.177 Uiso 1 1 calc GR . . . .
C36 C 0.0381(8) 0.2818(6) 0.9044(3) 0.114(2) Uani 1 1 d . . . . .
H36A H 0.1006 0.3007 0.9254 0.171 Uiso 1 1 calc GR . . . .
H36B H 0.0430 0.1973 0.9175 0.171 Uiso 1 1 calc GR . . . .
H36C H -0.0573 0.3481 0.9338 0.171 Uiso 1 1 calc GR . . . .
C51 C 0.5212(4) 0.4307(4) 0.7968(3) 0.0521(10) Uani 1 1 d . . . . .
C55 C 0.5785(4) 0.3994(4) 0.7048(3) 0.0505(10) Uani 1 1 d . . . . .
C54 C 0.5724(4) 0.5125(4) 0.6667(3) 0.0486(10) Uani 1 1 d . . . . .
C52 C 0.4767(5) 0.5688(5) 0.8191(3) 0.0581(12) Uani 1 1 d . . . . .
C53 C 0.5169(5) 0.6172(4) 0.7357(3) 0.0560(11) Uani 1 1 d . . . . .
C60 C 0.6399(6) 0.2643(5) 0.6502(4) 0.100(2) Uani 1 1 d . . . . .
H60A H 0.6377 0.2007 0.6897 0.150 Uiso 1 1 calc GR . . . .
H60B H 0.7361 0.2404 0.6114 0.150 Uiso 1 1 calc GR . . . .
H60C H 0.5846 0.2664 0.6150 0.150 Uiso 1 1 calc GR . . . .
C56 C 0.5025(6) 0.3405(6) 0.8633(4) 0.108(2) Uani 1 1 d . . . . .
H56A H 0.4083 0.3817 0.9077 0.163 Uiso 1 1 calc GR . . . .
H56B H 0.5704 0.3222 0.8915 0.163 Uiso 1 1 calc GR . . . .
H56C H 0.5167 0.2598 0.8332 0.163 Uiso 1 1 calc GR . . . .
C58 C 0.5045(7) 0.7530(5) 0.7265(5) 0.117(2) Uani 1 1 d . . . . .
H58A H 0.4773 0.7805 0.6765 0.175 Uiso 1 1 calc GR . . . .
H58B H 0.5943 0.7535 0.7171 0.175 Uiso 1 1 calc GR . . . .
H58C H 0.4341 0.8123 0.7800 0.175 Uiso 1 1 calc GR . . . .
C57 C 0.4182(6) 0.6453(7) 0.9117(4) 0.131(3) Uani 1 1 d . . . . .
H57A H 0.3610 0.7361 0.9116 0.196 Uiso 1 1 calc GR . . . .
H57B H 0.4952 0.6381 0.9291 0.196 Uiso 1 1 calc GR . . . .
H57C H 0.3613 0.6104 0.9533 0.196 Uiso 1 1 calc GR . . . .
C59 C 0.6313(6) 0.5142(6) 0.5673(3) 0.0958(19) Uani 1 1 d . . . . .
H59A H 0.6164 0.4528 0.5356 0.144 Uiso 1 1 calc GR . . . .
H59B H 0.7311 0.4900 0.5481 0.144 Uiso 1 1 calc GR . . . .
H59C H 0.5839 0.6010 0.5550 0.144 Uiso 1 1 calc GR . . . .
H2 H 0.262(4) 0.541(3) 0.624(2) 0.046(11) Uiso 1 1 d D . . . .
H1 H 0.133(3) 0.559(3) 0.870(2) 0.062(13) Uiso 1 1 d D . . . .


_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 O1 2.107(2) . ?
Rh1 O2 2.107(3) . ?
Rh1 C11 2.065(3) . ?
Rh1 C34 2.115(4) . ?
Rh1 C32 2.196(4) . ?
Rh1 C31 2.146(4) . ?
Rh1 C33 2.196(3) . ?
Rh1 C35 2.135(4) . ?
Rh2 O1 2.103(2) . ?
Rh2 O2 2.113(2) . ?
Rh2 C21 2.078(3) . ?
Rh2 C51 2.192(4) . ?
Rh2 C55 2.202(4) . ?
Rh2 C54 2.144(4) . ?
Rh2 C52 2.113(4) . ?
Rh2 C53 2.147(4) . ?
Cl3 C23 1.724(4) . ?
Cl4 C25 1.724(4) . ?
F6 C26 1.353(4) . ?
O1 H1 0.955(18) . ?
O2 H2 0.928(18) . ?
F5 C24 1.350(4) . ?
C21 C26 1.370(5) . ?
C21 C22 1.382(5) . ?
C26 C25 1.388(5) . ?
C25 C24 1.378(6) . ?
C24 C23 1.365(6) . ?
C23 C22 1.372(5) . ?
F4 C22 1.363(4) . ?
Cl2 C15 1.715(4) . ?
F3 C16 1.362(4) . ?
F1 C12 1.363(4) . ?
F2 C14 1.354(4) . ?
C16 C11 1.383(5) . ?
C16 C15 1.386(5) . ?
C12 C11 1.384(5) . ?
C12 C13 1.377(5) . ?
C15 C14 1.372(5) . ?
C13 C14 1.371(5) . ?
C13 Cl1 1.726(4) . ?
C34 C39 1.521(6) . ?
C34 C33 1.412(6) . ?
C34 C35 1.409(7) . ?
C32 C31 1.417(6) . ?
C32 C33 1.400(6) . ?
C32 C37 1.511(6) . ?
C31 C35 1.393(6) . ?
C31 C36 1.497(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C35 1.510(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C33 1.509(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C51 C55 1.381(6) . ?
C51 C52 1.434(6) . ?
C51 C56 1.497(6) . ?
C55 C54 1.401(5) . ?
C55 C60 1.522(6) . ?
C54 C53 1.400(6) . ?
C54 C59 1.515(6) . ?
C52 C53 1.446(6) . ?
C52 C57 1.512(6) . ?
C53 C58 1.494(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 O2 76.08(9) . . ?
O1 Rh1 C34 163.68(13) . . ?
O1 Rh1 C32 100.85(12) . . ?
O1 Rh1 C31 100.65(12) . . ?
O1 Rh1 C33 130.98(15) . . ?
O1 Rh1 C35 131.43(16) . . ?
O2 Rh1 C34 113.19(17) . . ?
O2 Rh1 C32 110.91(15) . . ?
O2 Rh1 C31 148.45(15) . . ?
O2 Rh1 C33 94.89(14) . . ?
O2 Rh1 C35 151.86(15) . . ?
C11 Rh1 O1 89.54(11) . . ?
C11 Rh1 O2 94.60(12) . . ?
C11 Rh1 C34 102.59(15) . . ?
C11 Rh1 C32 154.04(16) . . ?
C11 Rh1 C31 116.87(17) . . ?
C11 Rh1 C33 139.47(16) . . ?
C11 Rh1 C35 91.77(15) . . ?
C34 Rh1 C32 63.66(14) . . ?
C34 Rh1 C31 64.22(16) . . ?
C34 Rh1 C33 38.18(17) . . ?
C34 Rh1 C35 38.74(18) . . ?
C31 Rh1 C32 38.07(16) . . ?
C31 Rh1 C33 63.14(16) . . ?
C33 Rh1 C32 37.19(15) . . ?
C35 Rh1 C32 63.51(15) . . ?
C35 Rh1 C31 37.98(16) . . ?
C35 Rh1 C33 63.57(17) . . ?
O1 Rh2 O2 76.04(9) . . ?
O1 Rh2 C51 92.20(13) . . ?
O1 Rh2 C55 112.48(13) . . ?
O1 Rh2 C54 150.02(13) . . ?
O1 Rh2 C52 107.35(14) . . ?
O1 Rh2 C53 146.71(14) . . ?
O2 Rh2 C51 124.15(13) . . ?
O2 Rh2 C55 98.24(12) . . ?
O2 Rh2 C54 102.64(12) . . ?
O2 Rh2 C52 161.56(14) . . ?
O2 Rh2 C53 136.25(14) . . ?
C21 Rh2 O1 94.62(12) . . ?
C21 Rh2 O2 89.71(11) . . ?
C21 Rh2 C51 146.08(14) . . ?
C21 Rh2 C55 152.84(16) . . ?
C21 Rh2 C54 115.36(15) . . ?
C21 Rh2 C52 107.81(16) . . ?
C21 Rh2 C53 93.52(15) . . ?
C51 Rh2 C55 36.64(15) . . ?
C54 Rh2 C51 63.29(15) . . ?
C54 Rh2 C55 37.57(15) . . ?
C54 Rh2 C53 38.07(16) . . ?
C52 Rh2 C51 38.87(16) . . ?
C52 Rh2 C55 63.53(15) . . ?
C52 Rh2 C54 65.08(15) . . ?
C52 Rh2 C53 39.68(16) . . ?
C53 Rh2 C51 64.39(15) . . ?
C53 Rh2 C55 62.97(15) . . ?
Rh1 O1 H1 109(2) . . ?
Rh2 O1 Rh1 103.94(9) . . ?
Rh2 O1 H1 111(3) . . ?
Rh1 O2 Rh2 103.58(9) . . ?
Rh1 O2 H2 112(2) . . ?
Rh2 O2 H2 107(2) . . ?
C26 C21 Rh2 124.9(3) . . ?
C26 C21 C22 113.1(3) . . ?
C22 C21 Rh2 121.9(3) . . ?
F6 C26 C21 118.6(3) . . ?
F6 C26 C25 116.3(3) . . ?
C21 C26 C25 125.1(4) . . ?
C26 C25 Cl4 121.7(3) . . ?
C24 C25 Cl4 121.0(3) . . ?
C24 C25 C26 117.4(4) . . ?
F5 C24 C25 118.7(4) . . ?
F5 C24 C23 120.0(4) . . ?
C23 C24 C25 121.2(4) . . ?
C24 C23 Cl3 119.9(3) . . ?
C24 C23 C22 117.6(4) . . ?
C22 C23 Cl3 122.5(4) . . ?
C23 C22 C21 125.7(4) . . ?
F4 C22 C21 118.7(3) . . ?
F4 C22 C23 115.7(3) . . ?
F3 C16 C11 118.4(3) . . ?
F3 C16 C15 115.6(3) . . ?
C11 C16 C15 125.9(3) . . ?
F1 C12 C11 118.4(3) . . ?
F1 C12 C13 116.5(3) . . ?
C13 C12 C11 125.1(3) . . ?
C16 C11 Rh1 121.1(2) . . ?
C16 C11 C12 112.5(3) . . ?
C12 C11 Rh1 126.0(3) . . ?
C16 C15 Cl2 121.8(3) . . ?
C14 C15 Cl2 121.2(3) . . ?
C14 C15 C16 117.0(3) . . ?
C12 C13 Cl1 121.9(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 Cl1 119.9(3) . . ?
F2 C14 C15 119.1(4) . . ?
F2 C14 C13 119.8(3) . . ?
C13 C14 C15 121.1(3) . . ?
C39 C34 Rh1 126.2(3) . . ?
C33 C34 Rh1 74.0(2) . . ?
C33 C34 C39 125.3(5) . . ?
C35 C34 Rh1 71.4(2) . . ?
C35 C34 C39 126.3(5) . . ?
C35 C34 C33 108.0(4) . . ?
C31 C32 Rh1 69.0(2) . . ?
C31 C32 C37 125.0(5) . . ?
C33 C32 Rh1 71.4(2) . . ?
C33 C32 C31 107.6(4) . . ?
C33 C32 C37 127.4(5) . . ?
C37 C32 Rh1 126.5(3) . . ?
C32 C31 Rh1 72.9(2) . . ?
C32 C31 C36 125.0(5) . . ?
C35 C31 Rh1 70.6(2) . . ?
C35 C31 C32 108.5(4) . . ?
C35 C31 C36 126.5(5) . . ?
C36 C31 Rh1 124.3(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C33 Rh1 67.8(2) . . ?
C34 C33 C38 126.5(5) . . ?
C32 C33 Rh1 71.4(2) . . ?
C32 C33 C34 108.0(4) . . ?
C32 C33 C38 125.4(5) . . ?
C38 C33 Rh1 123.0(3) . . ?
C34 C35 Rh1 69.9(3) . . ?
C34 C35 C40 125.4(5) . . ?
C31 C35 Rh1 71.4(2) . . ?
C31 C35 C34 107.8(4) . . ?
C31 C35 C40 126.7(5) . . ?
C40 C35 Rh1 126.9(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C51 Rh2 72.1(2) . . ?
C55 C51 C52 107.7(4) . . ?
C55 C51 C56 127.4(5) . . ?
C52 C51 Rh2 67.6(2) . . ?
C52 C51 C56 124.9(4) . . ?
C56 C51 Rh2 124.0(3) . . ?
C51 C55 Rh2 71.3(2) . . ?
C51 C55 C54 109.8(3) . . ?
C51 C55 C60 126.7(4) . . ?
C54 C55 Rh2 69.0(2) . . ?
C54 C55 C60 123.6(4) . . ?
C60 C55 Rh2 126.1(3) . . ?
C55 C54 Rh2 73.5(2) . . ?
C55 C54 C59 124.4(4) . . ?
C53 C54 Rh2 71.1(2) . . ?
C53 C54 C55 108.4(3) . . ?
C53 C54 C59 126.9(4) . . ?
C59 C54 Rh2 126.2(3) . . ?
C51 C52 Rh2 73.5(2) . . ?
C51 C52 C53 106.7(3) . . ?
C51 C52 C57 126.6(5) . . ?
C53 C52 Rh2 71.4(2) . . ?
C53 C52 C57 126.1(5) . . ?
C57 C52 Rh2 126.6(3) . . ?
C54 C53 Rh2 70.9(2) . . ?
C54 C53 C52 107.2(4) . . ?
C54 C53 C58 127.2(5) . . ?
C52 C53 Rh2 68.9(2) . . ?
C52 C53 C58 125.7(5) . . ?
C58 C53 Rh2 126.7(3) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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 C34 C33 C32 60.4(3) . . . . ?
Rh1 C34 C33 C38 -115.5(5) . . . . ?
Rh1 C34 C35 C31 -61.7(3) . . . . ?
Rh1 C34 C35 C40 121.6(4) . . . . ?
Rh1 C32 C31 C35 62.0(3) . . . . ?
Rh1 C32 C31 C36 -120.3(4) . . . . ?
Rh1 C32 C33 C34 -58.1(3) . . . . ?
Rh1 C32 C33 C38 117.8(4) . . . . ?
Rh1 C31 C35 C34 60.7(3) . . . . ?
Rh1 C31 C35 C40 -122.6(4) . . . . ?
Rh2 C21 C26 F6 -0.8(5) . . . . ?
Rh2 C21 C26 C25 179.7(3) . . . . ?
Rh2 C21 C22 C23 -179.3(3) . . . . ?
Rh2 C21 C22 F4 0.6(5) . . . . ?
Rh2 C51 C55 C54 58.4(3) . . . . ?
Rh2 C51 C55 C60 -121.6(4) . . . . ?
Rh2 C51 C52 C53 -64.1(3) . . . . ?
Rh2 C51 C52 C57 123.7(5) . . . . ?
Rh2 C55 C54 C53 62.9(3) . . . . ?
Rh2 C55 C54 C59 -122.9(4) . . . . ?
Rh2 C54 C53 C52 59.6(3) . . . . ?
Rh2 C54 C53 C58 -122.1(5) . . . . ?
Rh2 C52 C53 C54 -60.9(3) . . . . ?
Rh2 C52 C53 C58 120.8(5) . . . . ?
Cl3 C23 C22 C21 -178.7(3) . . . . ?
Cl3 C23 C22 F4 1.4(5) . . . . ?
Cl4 C25 C24 F5 -2.1(6) . . . . ?
Cl4 C25 C24 C23 -179.7(3) . . . . ?
F6 C26 C25 Cl4 -0.8(5) . . . . ?
F6 C26 C25 C24 179.6(4) . . . . ?
F5 C24 C23 Cl3 1.6(6) . . . . ?
F5 C24 C23 C22 -177.1(4) . . . . ?
C21 C26 C25 Cl4 178.7(3) . . . . ?
C21 C26 C25 C24 -0.9(6) . . . . ?
C26 C21 C22 C23 -0.8(6) . . . . ?
C26 C21 C22 F4 179.1(3) . . . . ?
C26 C25 C24 F5 177.6(4) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C25 C24 C23 Cl3 179.2(3) . . . . ?
C25 C24 C23 C22 0.5(6) . . . . ?
C24 C23 C22 C21 0.0(6) . . . . ?
C24 C23 C22 F4 -180.0(4) . . . . ?
C22 C21 C26 F6 -179.2(3) . . . . ?
C22 C21 C26 C25 1.3(6) . . . . ?
Cl2 C15 C14 F2 0.5(5) . . . . ?
Cl2 C15 C14 C13 -178.7(3) . . . . ?
F3 C16 C11 Rh1 6.8(5) . . . . ?
F3 C16 C11 C12 -179.6(3) . . . . ?
F3 C16 C15 Cl2 -1.0(5) . . . . ?
F3 C16 C15 C14 179.0(3) . . . . ?
F1 C12 C11 Rh1 -7.2(5) . . . . ?
F1 C12 C11 C16 179.6(3) . . . . ?
F1 C12 C13 C14 179.7(3) . . . . ?
F1 C12 C13 Cl1 0.6(5) . . . . ?
C16 C15 C14 F2 -179.5(3) . . . . ?
C16 C15 C14 C13 1.3(6) . . . . ?
C12 C13 C14 F2 -179.3(3) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C11 C16 C15 Cl2 177.7(3) . . . . ?
C11 C16 C15 C14 -2.2(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C11 C12 C13 Cl1 -179.5(3) . . . . ?
C15 C16 C11 Rh1 -171.9(3) . . . . ?
C15 C16 C11 C12 1.7(5) . . . . ?
C13 C12 C11 Rh1 172.9(3) . . . . ?
C13 C12 C11 C16 -0.3(5) . . . . ?
Cl1 C13 C14 F2 -0.1(5) . . . . ?
Cl1 C13 C14 C15 179.1(3) . . . . ?
C32 C31 C35 Rh1 -63.5(3) . . . . ?
C32 C31 C35 C34 -2.8(4) . . . . ?
C32 C31 C35 C40 173.9(4) . . . . ?
C31 C32 C33 Rh1 59.8(3) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C31 C32 C33 C38 177.6(4) . . . . ?
C39 C34 C33 Rh1 123.4(5) . . . . ?
C39 C34 C33 C32 -176.2(4) . . . . ?
C39 C34 C33 C38 7.9(7) . . . . ?
C39 C34 C35 Rh1 -121.8(4) . . . . ?
C39 C34 C35 C31 176.5(4) . . . . ?
C39 C34 C35 C40 -0.2(7) . . . . ?
C33 C34 C35 Rh1 65.5(3) . . . . ?
C33 C34 C35 C31 3.8(4) . . . . ?
C33 C34 C35 C40 -172.9(4) . . . . ?
C33 C32 C31 Rh1 -61.3(3) . . . . ?
C33 C32 C31 C35 0.7(4) . . . . ?
C33 C32 C31 C36 178.4(4) . . . . ?
C35 C34 C33 Rh1 -63.8(3) . . . . ?
C35 C34 C33 C32 -3.4(5) . . . . ?
C35 C34 C33 C38 -179.2(4) . . . . ?
C37 C32 C31 Rh1 120.6(4) . . . . ?
C37 C32 C31 C35 -177.4(4) . . . . ?
C37 C32 C31 C36 0.3(7) . . . . ?
C37 C32 C33 Rh1 -122.1(4) . . . . ?
C37 C32 C33 C34 179.7(4) . . . . ?
C37 C32 C33 C38 -4.4(7) . . . . ?
C36 C31 C35 Rh1 118.9(4) . . . . ?
C36 C31 C35 C34 179.6(4) . . . . ?
C36 C31 C35 C40 -3.8(7) . . . . ?
C51 C55 C54 Rh2 -59.7(3) . . . . ?
C51 C55 C54 C53 3.1(5) . . . . ?
C51 C55 C54 C59 177.3(4) . . . . ?
C51 C52 C53 Rh2 65.5(3) . . . . ?
C51 C52 C53 C54 4.7(5) . . . . ?
C51 C52 C53 C58 -173.7(4) . . . . ?
C55 C51 C52 Rh2 61.3(3) . . . . ?
C55 C51 C52 C53 -2.8(5) . . . . ?
C55 C51 C52 C57 -175.0(4) . . . . ?
C55 C54 C53 Rh2 -64.4(3) . . . . ?
C55 C54 C53 C52 -4.8(5) . . . . ?
C55 C54 C53 C58 173.5(4) . . . . ?
C52 C51 C55 Rh2 -58.5(3) . . . . ?
C52 C51 C55 C54 -0.1(5) . . . . ?
C52 C51 C55 C60 180.0(4) . . . . ?
C60 C55 C54 Rh2 120.2(4) . . . . ?
C60 C55 C54 C53 -177.0(4) . . . . ?
C60 C55 C54 C59 -2.8(6) . . . . ?
C56 C51 C55 Rh2 119.5(4) . . . . ?
C56 C51 C55 C54 177.9(4) . . . . ?
C56 C51 C55 C60 -2.0(7) . . . . ?
C56 C51 C52 Rh2 -116.8(4) . . . . ?
C56 C51 C52 C53 179.1(4) . . . . ?
C56 C51 C52 C57 6.9(7) . . . . ?
C57 C52 C53 Rh2 -122.2(5) . . . . ?
C57 C52 C53 C54 176.9(4) . . . . ?
C57 C52 C53 C58 -1.4(7) . . . . ?
C59 C54 C53 Rh2 121.6(4) . . . . ?
C59 C54 C53 C52 -178.8(4) . . . . ?
C59 C54 C53 C58 -0.5(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13 -12 -12 0.0448 -13.0001 -12.0001 -11.9996 0.3436 0.8938 0.3041
13 11 13 0.0476 13.0001 11.0001 12.9997 -0.2786 -0.8835 -0.3459
1 2 -21 0.1470 1.0000 1.9998 -21.0000 -0.0196 -0.0677 1.0067
-3 -4 19 0.1561 -3.0000 -3.9998 19.0000 0.0836 0.2069 -0.9518
9 -8 8 0.0688 9.0000 -8.0001 8.0000 0.8833 -0.4416 -0.1059
-9 8 -8 0.0601 -9.0000 8.0001 -8.0000 -0.8833 0.4416 0.1059
2 15 3 0.0345 2.0001 15.0001 2.9997 -0.9605 -0.2810 -0.1740
14 1 14 0.0610 14.0000 1.0000 13.9998 0.4449 -0.8337 -0.3126
0 -14 -1 0.0567 -0.0001 -14.0001 -0.9998 0.9652 0.1525 0.1246
-11 -13 -11 0.0362 -11.0001 -13.0001 -10.9996 0.4893 0.7877 0.3131

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1582594'
_audit_update_record             
;
2017-12-02 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 F10 O2 Rh2'
_chemical_formula_sum            'C32 H32 F10 O2 Rh2'
_chemical_formula_weight         844.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 F10 O2 Rh2'
_chemical_oxdiff_usercomment     orange
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'
F F 0.0171 0.0103 '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                   10.8682(5)
_cell_length_b                   16.2215(7)
_cell_length_c                   18.4548(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.287(4)
_cell_angle_gamma                90
_cell_volume                     3251.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6708
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.2240
_cell_measurement_theta_min      2.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 12 21 0.0484
-4 -10 -23 0.0879
-10 -18 1 0.1635
5 6 -24 0.1165
0 -22 -5 0.0822
0 22 6 0.0214
2 -22 6 0.0689
-2 22 -5 0.0374
-8 19 -6 0.0597
9 -14 13 0.0916
-15 -1 -7 0.1413
3 -5 25 0.0976

_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.107
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9386 11.9631 20.9015 0.1173 0.8930 0.4810
-3.9425 -9.9801 -22.8946 -0.1177 -0.8258 -0.5937
-9.9410 -17.8772 1.0124 -0.1425 -0.8999 0.4467
5.0048 5.9103 -23.9053 0.0146 -0.0246 -0.9967
0.0458 -21.8890 -4.9801 0.4697 -0.8499 0.0992
-0.0470 21.8909 5.9758 -0.4644 0.8656 -0.0647
2.0266 -21.8726 5.9689 0.6387 -0.6201 0.4406
-2.0279 21.8745 -4.9732 -0.6334 0.6359 -0.4061
-8.0045 18.9024 -5.9583 -0.9033 0.3443 -0.2895
8.9841 -13.9187 12.9268 0.8829 -0.0305 0.4502
-14.9478 -0.9743 -6.9429 -0.8451 -0.5718 0.0559
2.9699 -4.9317 24.8866 0.4112 0.3029 0.8669

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   7.00   1.00   29.43    --  -10.11 -99.00-120.00   26
  2  ω    -30.00  60.00   1.00   29.43    --  -10.11  57.00 150.00   90
  3  ω    -77.00   6.00   1.00   29.43    --  -10.11 -37.00   0.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0554890000
_diffrn_orient_matrix_UB_12      -0.0225776000
_diffrn_orient_matrix_UB_13      0.0054257000
_diffrn_orient_matrix_UB_21      0.0286353000
_diffrn_orient_matrix_UB_22      0.0353040000
_diffrn_orient_matrix_UB_23      0.0157511000
_diffrn_orient_matrix_UB_31      -0.0190158000
_diffrn_orient_matrix_UB_32      -0.0124530000
_diffrn_orient_matrix_UB_33      0.0346342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5639
_reflns_number_total             7851
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0391
_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)+(0.0323P)²+1.0913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-H2
 0.96 with sigma of 0.02
 H2-O2
 0.96 with sigma of 0.02
 H1-O1
 1 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C39(H39A,H39B,H39C), C58(H58A,H58B,H58C), C38(H38A,H38B,
 H38C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C40(H40A,H40B,H40C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.50396(3) 0.30718(2) 0.39698(2) 0.03910(9) Uani 1 1 d . . . . .
Rh1 Rh 0.28297(2) 0.37392(2) 0.28165(2) 0.03901(9) Uani 1 1 d . . . . .
O2 O 0.3948(2) 0.41158(14) 0.37113(12) 0.0406(5) Uani 1 1 d D . . . .
O1 O 0.3810(2) 0.26645(14) 0.31278(12) 0.0427(6) Uani 1 1 d D . . . .
F16 F 0.4473(2) 0.53857(14) 0.25634(15) 0.0772(7) Uani 1 1 d . . . . .
F12 F 0.3963(2) 0.27643(17) 0.14782(13) 0.0801(8) Uani 1 1 d . . . . .
F22 F 0.6280(3) 0.2246(2) 0.25733(15) 0.0966(9) Uani 1 1 d . . . . .
F26 F 0.6566(3) 0.47566(16) 0.38444(16) 0.0896(9) Uani 1 1 d . . . . .
F13 F 0.5370(3) 0.3229(2) 0.04079(14) 0.1066(11) Uani 1 1 d . . . . .
F14 F 0.6332(3) 0.4780(2) 0.03877(16) 0.1128(11) Uani 1 1 d . . . . .
F15 F 0.5894(3) 0.58323(18) 0.1488(2) 0.1139(12) Uani 1 1 d . . . . .
C11 C 0.4130(3) 0.4055(2) 0.20709(19) 0.0464(9) Uani 1 1 d . . . . .
F23 F 0.7835(3) 0.2849(3) 0.16146(17) 0.1517(17) Uani 1 1 d . . . . .
C51 C 0.4434(4) 0.2155(2) 0.4768(2) 0.0520(9) Uani 1 1 d . . . . .
C55 C 0.4435(4) 0.2929(2) 0.50869(19) 0.0578(11) Uani 1 1 d . . . . .
C54 C 0.5660(5) 0.3267(2) 0.5065(2) 0.0605(11) Uani 1 1 d . . . . .
F25 F 0.8123(3) 0.5323(2) 0.2894(2) 0.1398(15) Uani 1 1 d . . . . .
F24 F 0.8715(3) 0.4402(3) 0.17412(19) 0.1488(17) Uani 1 1 d . . . . .
C21 C 0.6324(3) 0.3472(3) 0.32493(19) 0.0508(9) Uani 1 1 d . . . . .
C33 C 0.1179(3) 0.3244(2) 0.2317(2) 0.0542(10) Uani 1 1 d . . . . .
C52 C 0.5643(4) 0.1988(2) 0.4530(2) 0.0545(10) Uani 1 1 d . . . . .
C12 C 0.4412(4) 0.3542(3) 0.1507(2) 0.0573(10) Uani 1 1 d . . . . .
C32 C 0.0974(3) 0.3299(3) 0.3087(2) 0.0562(10) Uani 1 1 d . . . . .
C34 C 0.1369(3) 0.4044(2) 0.2050(2) 0.0514(9) Uani 1 1 d . . . . .
C16 C 0.4654(4) 0.4824(3) 0.2038(2) 0.0571(10) Uani 1 1 d . . . . .
C26 C 0.6854(4) 0.4240(3) 0.3302(2) 0.0631(11) Uani 1 1 d . . . . .
C31 C 0.1079(3) 0.4131(3) 0.3279(2) 0.0573(10) Uani 1 1 d . . . . .
C53 C 0.6411(4) 0.2661(3) 0.4750(2) 0.0589(11) Uani 1 1 d . . . . .
C22 C 0.6718(4) 0.3025(3) 0.2680(2) 0.0677(12) Uani 1 1 d . . . . .
C35 C 0.1366(3) 0.4604(2) 0.2647(2) 0.0540(10) Uani 1 1 d . . . . .
C14 C 0.5624(4) 0.4548(4) 0.0931(3) 0.0742(14) Uani 1 1 d . . . . .
C13 C 0.5139(4) 0.3774(4) 0.0940(2) 0.0712(14) Uani 1 1 d . . . . .
C23 C 0.7549(5) 0.3325(5) 0.2172(2) 0.0849(17) Uani 1 1 d . . . . .
C15 C 0.5390(4) 0.5077(3) 0.1480(3) 0.0702(13) Uani 1 1 d . . . . .
C56 C 0.3362(5) 0.1580(3) 0.4655(3) 0.0851(15) Uani 1 1 d . . . . .
H56A H 0.2623 0.1847 0.4800 0.128 Uiso 1 1 calc GR . . . .
H56B H 0.3500 0.1091 0.4940 0.128 Uiso 1 1 calc GR . . . .
H56C H 0.3276 0.1433 0.4151 0.128 Uiso 1 1 calc GR . . . .
C24 C 0.7979(5) 0.4097(5) 0.2258(3) 0.099(2) Uani 1 1 d . . . . .
C25 C 0.7672(4) 0.4557(4) 0.2815(3) 0.0845(16) Uani 1 1 d . . . . .
C39 C 0.1475(4) 0.4261(3) 0.1268(2) 0.0786(14) Uani 1 1 d . . . . .
H39A H 0.1976 0.4745 0.1228 0.118 Uiso 1 1 calc GR . . . .
H39B H 0.0670 0.4367 0.1056 0.118 Uiso 1 1 calc GR . . . .
H39C H 0.1846 0.3811 0.1019 0.118 Uiso 1 1 calc GR . . . .
C58 C 0.7778(4) 0.2722(4) 0.4685(3) 0.109(2) Uani 1 1 d . . . . .
H58A H 0.8033 0.2361 0.4308 0.163 Uiso 1 1 calc GR . . . .
H58B H 0.8182 0.2566 0.5137 0.163 Uiso 1 1 calc GR . . . .
H58C H 0.7995 0.3279 0.4570 0.163 Uiso 1 1 calc GR . . . .
C38 C 0.1085(4) 0.2457(3) 0.1884(3) 0.0817(14) Uani 1 1 d . . . . .
H38A H 0.1480 0.2529 0.1433 0.123 Uiso 1 1 calc GR . . . .
H38B H 0.0234 0.2322 0.1791 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.1481 0.2019 0.2154 0.123 Uiso 1 1 calc GR . . . .
C57 C 0.6060(5) 0.1197(3) 0.4193(3) 0.0909(17) Uani 1 1 d . . . . .
H57A H 0.5454 0.1020 0.3833 0.136 Uiso 1 1 calc GR . . . .
H57B H 0.6159 0.0782 0.4561 0.136 Uiso 1 1 calc GR . . . .
H57C H 0.6831 0.1286 0.3969 0.136 Uiso 1 1 calc GR . . . .
C60 C 0.3353(5) 0.3387(3) 0.5372(2) 0.0918(17) Uani 1 1 d . . . . .
H60A H 0.3282 0.3915 0.5138 0.138 Uiso 1 1 calc GR . . . .
H60B H 0.3471 0.3464 0.5885 0.138 Uiso 1 1 calc GR . . . .
H60C H 0.2614 0.3075 0.5273 0.138 Uiso 1 1 calc GR . . . .
C36 C 0.0960(5) 0.4493(4) 0.4023(2) 0.0912(17) Uani 1 1 d . . . . .
H36A H 0.0911 0.4056 0.4372 0.137 Uiso 1 1 calc GR . . . .
H36B H 0.0228 0.4823 0.4031 0.137 Uiso 1 1 calc GR . . . .
H36C H 0.1666 0.4830 0.4142 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.0711(5) 0.2579(3) 0.3561(3) 0.0957(17) Uani 1 1 d . . . . .
H37A H 0.1308 0.2154 0.3489 0.144 Uiso 1 1 calc GR . . . .
H37B H -0.0098 0.2371 0.3440 0.144 Uiso 1 1 calc GR . . . .
H37C H 0.0753 0.2749 0.4060 0.144 Uiso 1 1 calc GR . . . .
C40 C 0.1433(4) 0.5524(3) 0.2612(3) 0.0851(15) Uani 1 1 d . . . . .
H40A H 0.1874 0.5728 0.3035 0.128 Uiso 1 1 calc GR . . . .
H40B H 0.0614 0.5748 0.2591 0.128 Uiso 1 1 calc GR . . . .
H40C H 0.1852 0.5685 0.2186 0.128 Uiso 1 1 calc GR . . . .
C59 C 0.6061(6) 0.4060(3) 0.5411(3) 0.108(2) Uani 1 1 d . . . . .
H59A H 0.6865 0.4204 0.5253 0.161 Uiso 1 1 calc GR . . . .
H59B H 0.6089 0.3998 0.5929 0.161 Uiso 1 1 calc GR . . . .
H59C H 0.5487 0.4487 0.5273 0.161 Uiso 1 1 calc GR . . . .
H1 H 0.428(3) 0.244(2) 0.2760(16) 0.064(12) Uiso 1 1 d D . . . .
H2 H 0.444(3) 0.4554(16) 0.359(2) 0.068(13) Uiso 1 1 d D . . . .


_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 O2 2.111(2) . ?
Rh2 O1 2.115(2) . ?
Rh2 C51 2.212(4) . ?
Rh2 C55 2.201(4) . ?
Rh2 C54 2.128(4) . ?
Rh2 C21 2.071(4) . ?
Rh2 C52 2.130(4) . ?
Rh2 C53 2.138(4) . ?
Rh1 O2 2.102(2) . ?
Rh1 O1 2.111(2) . ?
Rh1 C11 2.075(3) . ?
Rh1 C33 2.141(4) . ?
Rh1 C32 2.214(4) . ?
Rh1 C34 2.142(4) . ?
Rh1 C31 2.210(4) . ?
Rh1 C35 2.135(4) . ?
O2 H2 0.926(14) . ?
O1 H1 0.937(18) . ?
F16 C16 1.350(5) . ?
F12 C12 1.353(5) . ?
F22 C22 1.361(5) . ?
F26 C26 1.352(5) . ?
F13 C13 1.353(5) . ?
F14 C14 1.342(5) . ?
F15 C15 1.342(5) . ?
C11 C12 1.377(5) . ?
C11 C16 1.374(5) . ?
F23 C23 1.333(6) . ?
C51 C55 1.388(5) . ?
C51 C52 1.427(5) . ?
C51 C56 1.501(6) . ?
C55 C54 1.442(6) . ?
C55 C60 1.504(6) . ?
C54 C53 1.417(6) . ?
C54 C59 1.493(6) . ?
F25 C25 1.341(6) . ?
F24 C24 1.362(6) . ?
C21 C26 1.374(6) . ?
C21 C22 1.359(5) . ?
C33 C32 1.450(5) . ?
C33 C34 1.407(5) . ?
C33 C38 1.506(5) . ?
C52 C53 1.423(6) . ?
C52 C57 1.504(5) . ?
C12 C13 1.387(6) . ?
C32 C31 1.399(6) . ?
C32 C37 1.495(6) . ?
C34 C35 1.429(5) . ?
C34 C39 1.494(5) . ?
C16 C15 1.391(5) . ?
C26 C25 1.386(6) . ?
C31 C35 1.441(6) . ?
C31 C36 1.503(6) . ?
C53 C58 1.498(6) . ?
C22 C23 1.415(7) . ?
C35 C40 1.494(6) . ?
C14 C13 1.362(7) . ?
C14 C15 1.359(7) . ?
C23 C24 1.344(8) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C24 C25 1.324(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

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
O2 Rh2 O1 75.62(9) . . ?
O2 Rh2 C51 120.71(12) . . ?
O2 Rh2 C55 96.31(12) . . ?
O2 Rh2 C54 104.43(13) . . ?
O2 Rh2 C52 158.62(13) . . ?
O2 Rh2 C53 140.61(14) . . ?
O1 Rh2 C51 94.75(12) . . ?
O1 Rh2 C55 116.87(14) . . ?
O1 Rh2 C54 155.68(14) . . ?
O1 Rh2 C52 105.82(13) . . ?
O1 Rh2 C53 143.22(14) . . ?
C55 Rh2 C51 36.67(14) . . ?
C54 Rh2 C51 63.86(15) . . ?
C54 Rh2 C55 38.86(16) . . ?
C54 Rh2 C52 65.27(15) . . ?
C54 Rh2 C53 38.80(16) . . ?
C21 Rh2 O2 89.46(12) . . ?
C21 Rh2 O1 92.80(12) . . ?
C21 Rh2 C51 149.83(15) . . ?
C21 Rh2 C55 150.30(17) . . ?
C21 Rh2 C54 111.51(17) . . ?
C21 Rh2 C52 111.60(15) . . ?
C21 Rh2 C53 93.45(15) . . ?
C52 Rh2 C51 38.33(15) . . ?
C52 Rh2 C55 63.64(14) . . ?
C52 Rh2 C53 38.95(15) . . ?
C53 Rh2 C51 63.89(15) . . ?
C53 Rh2 C55 64.05(16) . . ?
O2 Rh1 O1 75.91(9) . . ?
O2 Rh1 C33 153.65(13) . . ?
O2 Rh1 C32 114.83(13) . . ?
O2 Rh1 C34 147.37(12) . . ?
O2 Rh1 C31 95.30(12) . . ?
O2 Rh1 C35 109.15(13) . . ?
O1 Rh1 C33 102.25(12) . . ?
O1 Rh1 C32 97.28(12) . . ?
O1 Rh1 C34 136.31(12) . . ?
O1 Rh1 C31 124.43(13) . . ?
O1 Rh1 C35 161.40(12) . . ?
C11 Rh1 O2 93.53(12) . . ?
C11 Rh1 O1 91.98(12) . . ?
C11 Rh1 C33 112.82(15) . . ?
C11 Rh1 C32 151.52(15) . . ?
C11 Rh1 C34 90.65(14) . . ?
C11 Rh1 C31 143.59(16) . . ?
C11 Rh1 C35 105.30(15) . . ?
C33 Rh1 C32 38.86(15) . . ?
C33 Rh1 C34 38.35(14) . . ?
C33 Rh1 C31 63.59(15) . . ?
C34 Rh1 C32 64.26(15) . . ?
C34 Rh1 C31 64.04(14) . . ?
C31 Rh1 C32 36.86(15) . . ?
C35 Rh1 C33 64.99(15) . . ?
C35 Rh1 C32 64.22(15) . . ?
C35 Rh1 C34 39.05(14) . . ?
C35 Rh1 C31 38.69(15) . . ?
Rh2 O2 H2 110(2) . . ?
Rh1 O2 Rh2 104.27(9) . . ?
Rh1 O2 H2 111(3) . . ?
Rh2 O1 H1 108(2) . . ?
Rh1 O1 Rh2 103.84(9) . . ?
Rh1 O1 H1 114(2) . . ?
C12 C11 Rh1 122.1(3) . . ?
C16 C11 Rh1 123.2(3) . . ?
C16 C11 C12 114.2(3) . . ?
C55 C51 Rh2 71.2(2) . . ?
C55 C51 C52 108.4(4) . . ?
C55 C51 C56 127.5(4) . . ?
C52 C51 Rh2 67.7(2) . . ?
C52 C51 C56 124.0(4) . . ?
C56 C51 Rh2 125.1(3) . . ?
C51 C55 Rh2 72.1(2) . . ?
C51 C55 C54 108.5(3) . . ?
C51 C55 C60 127.4(5) . . ?
C54 C55 Rh2 67.9(2) . . ?
C54 C55 C60 124.0(4) . . ?
C60 C55 Rh2 122.8(3) . . ?
C55 C54 Rh2 73.3(2) . . ?
C55 C54 C59 124.7(4) . . ?
C53 C54 Rh2 71.0(2) . . ?
C53 C54 C55 107.2(3) . . ?
C53 C54 C59 127.6(5) . . ?
C59 C54 Rh2 127.6(3) . . ?
C26 C21 Rh2 122.0(3) . . ?
C22 C21 Rh2 124.8(3) . . ?
C22 C21 C26 113.2(4) . . ?
C32 C33 Rh1 73.3(2) . . ?
C32 C33 C38 124.2(4) . . ?
C34 C33 Rh1 70.8(2) . . ?
C34 C33 C32 108.4(3) . . ?
C34 C33 C38 127.2(4) . . ?
C38 C33 Rh1 125.7(3) . . ?
C51 C52 Rh2 73.9(2) . . ?
C51 C52 C57 125.7(4) . . ?
C53 C52 Rh2 70.8(2) . . ?
C53 C52 C51 107.7(3) . . ?
C53 C52 C57 126.1(4) . . ?
C57 C52 Rh2 126.5(3) . . ?
F12 C12 C11 120.1(3) . . ?
F12 C12 C13 116.0(4) . . ?
C11 C12 C13 123.9(4) . . ?
C33 C32 Rh1 67.8(2) . . ?
C33 C32 C37 124.4(4) . . ?
C31 C32 Rh1 71.4(2) . . ?
C31 C32 C33 107.2(3) . . ?
C31 C32 C37 128.4(4) . . ?
C37 C32 Rh1 125.5(3) . . ?
C33 C34 Rh1 70.8(2) . . ?
C33 C34 C35 108.2(3) . . ?
C33 C34 C39 125.0(4) . . ?
C35 C34 Rh1 70.2(2) . . ?
C35 C34 C39 126.7(4) . . ?
C39 C34 Rh1 127.5(3) . . ?
F16 C16 C11 120.6(3) . . ?
F16 C16 C15 115.9(4) . . ?
C11 C16 C15 123.5(4) . . ?
F26 C26 C21 120.3(4) . . ?
F26 C26 C25 115.0(5) . . ?
C21 C26 C25 124.6(5) . . ?
C32 C31 Rh1 71.7(2) . . ?
C32 C31 C35 109.0(3) . . ?
C32 C31 C36 126.8(4) . . ?
C35 C31 Rh1 67.8(2) . . ?
C35 C31 C36 124.1(4) . . ?
C36 C31 Rh1 124.9(3) . . ?
C54 C53 Rh2 70.2(2) . . ?
C54 C53 C52 107.9(4) . . ?
C54 C53 C58 125.1(5) . . ?
C52 C53 Rh2 70.2(2) . . ?
C52 C53 C58 126.9(4) . . ?
C58 C53 Rh2 126.4(3) . . ?
F22 C22 C23 116.8(4) . . ?
C21 C22 F22 119.2(4) . . ?
C21 C22 C23 123.9(5) . . ?
C34 C35 Rh1 70.7(2) . . ?
C34 C35 C31 107.0(3) . . ?
C34 C35 C40 126.8(4) . . ?
C31 C35 Rh1 73.5(2) . . ?
C31 C35 C40 125.4(4) . . ?
C40 C35 Rh1 128.7(3) . . ?
F14 C14 C13 120.1(5) . . ?
F14 C14 C15 120.7(5) . . ?
C15 C14 C13 119.3(4) . . ?
F13 C13 C12 119.9(5) . . ?
F13 C13 C14 120.7(4) . . ?
C14 C13 C12 119.4(4) . . ?
F23 C23 C22 119.2(6) . . ?
F23 C23 C24 122.7(6) . . ?
C24 C23 C22 118.1(5) . . ?
F15 C15 C16 120.5(5) . . ?
F15 C15 C14 119.8(4) . . ?
C14 C15 C16 119.7(4) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C23 C24 F24 117.8(7) . . ?
C25 C24 F24 120.9(7) . . ?
C25 C24 C23 121.3(5) . . ?
F25 C25 C26 121.0(6) . . ?
C24 C25 F25 120.2(6) . . ?
C24 C25 C26 118.8(6) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.691

#===END






####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1582592'
_audit_update_record             
;
2017-12-02 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 F10 Rh'
_chemical_formula_sum            'C22 H15 F10 Rh'
_chemical_formula_weight         572.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H15 F10 Rh'
_chemical_oxdiff_usercomment     red
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.1906(2)
_cell_length_b                   18.7742(3)
_cell_length_c                   9.17539(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2099.96(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    294
_cell_measurement_theta_max      76.0200
_cell_measurement_theta_min      4.6770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.1811
_exptl_crystal_size_mid          0.1146
_exptl_crystal_size_min          0.0272
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6431
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.126
_diffrn_reflns_theta_min         4.711
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -30.00   1.0000    6.1800
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -37.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -71.00   1.0000    6.1800
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -37.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega -128.00  -38.00   1.0000    6.1800
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  179.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   86.00  174.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  108.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00   82.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   74.00  113.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  130.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00  116.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   84.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0351644000
_diffrn_orient_matrix_UB_12      -0.0294192000
_diffrn_orient_matrix_UB_13      -0.1496632000
_diffrn_orient_matrix_UB_21      -0.1182711000
_diffrn_orient_matrix_UB_22      0.0085333000
_diffrn_orient_matrix_UB_23      -0.0564252000
_diffrn_orient_matrix_UB_31      0.0270707000
_diffrn_orient_matrix_UB_32      0.0760968000
_diffrn_orient_matrix_UB_33      -0.0514692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1899
_reflns_number_total             2249
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.058
_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)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H38A(0.5) H38B(0.5) H38C(0.5)
3.a Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.66723(3) 0.7500 0.52443(4) 0.03625(17) Uani 1 2 d S T P . .
F13 F 0.6005(4) 0.55495(17) 0.0978(4) 0.0883(11) Uani 1 1 d . . . . .
F15 F 0.3533(3) 0.5497(2) 0.4911(6) 0.0932(13) Uani 1 1 d . . . . .
F12 F 0.7047(3) 0.66598(17) 0.2186(4) 0.0733(9) Uani 1 1 d . . . . .
F16 F 0.4538(3) 0.66353(18) 0.6102(4) 0.0771(9) Uani 1 1 d . . . . .
F14 F 0.4248(4) 0.49586(17) 0.2326(5) 0.0981(14) Uani 1 1 d . . . . .
C15 C 0.4396(4) 0.5796(2) 0.4231(7) 0.0615(12) Uani 1 1 d . . . . .
C16 C 0.4927(4) 0.6377(2) 0.4807(5) 0.0512(9) Uani 1 1 d . . . . .
C33 C 0.8411(4) 0.7500 0.5319(7) 0.0465(14) Uani 1 2 d S T P . .
C38 C 0.9095(6) 0.7500 0.3983(9) 0.0677(18) Uani 1 2 d S T P . .
H38A H 0.8795 0.7170 0.3290 0.102 Uiso 0.5 1 calc GR . . A -1
H38B H 0.9830 0.7360 0.4225 0.102 Uiso 0.5 1 calc GR . . A -1
H38C H 0.9103 0.7969 0.3568 0.102 Uiso 0.5 1 calc GR . . A -1
C32 C 0.8039(3) 0.81258(18) 0.6106(5) 0.0441(8) Uani 1 1 d . . . . .
C14 C 0.4759(5) 0.5520(2) 0.2935(6) 0.0632(13) Uani 1 1 d . . . . .
C13 C 0.5647(5) 0.5816(2) 0.2258(5) 0.0578(11) Uani 1 1 d . . . . .
C11 C 0.5826(3) 0.66904(17) 0.4185(4) 0.0423(7) Uani 1 1 d . . . . .
C36 C 0.6797(5) 0.8332(3) 0.8355(7) 0.0676(13) Uani 1 1 d . . . . .
H36A H 0.6031 0.8212 0.8346 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.6884 0.8828 0.8124 0.101 Uiso 1 1 calc GR . . . .
H36C H 0.7094 0.8240 0.9306 0.101 Uiso 1 1 calc GR . . . .
C31 C 0.7386(3) 0.78935(18) 0.7257(4) 0.0426(8) Uani 1 1 d . . . . .
C12 C 0.6162(4) 0.6392(2) 0.2886(5) 0.0494(9) Uani 1 1 d . . . . .
C37 C 0.8307(4) 0.8879(3) 0.5718(9) 0.0695(15) Uani 1 1 d . . . . .
H37A H 0.8249 0.8940 0.4682 0.104 Uiso 1 1 calc GR . . . .
H37B H 0.9041 0.8987 0.6025 0.104 Uiso 1 1 calc GR . . . .
H37C H 0.7802 0.9194 0.6197 0.104 Uiso 1 1 calc GR . . . .


_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 C33 2.121(5) . ?
Rh1 C32 2.186(4) . ?
Rh1 C32 2.186(4) 7_575 ?
Rh1 C11 2.078(4) 7_575 ?
Rh1 C11 2.078(4) . ?
Rh1 C31 2.171(4) 7_575 ?
Rh1 C31 2.170(4) . ?
F13 C13 1.350(6) . ?
F15 C15 1.346(7) . ?
F12 C12 1.351(6) . ?
F16 C16 1.368(6) . ?
F14 C14 1.346(5) . ?
C15 C16 1.373(6) . ?
C15 C14 1.370(9) . ?
C16 C11 1.369(6) . ?
C33 C38 1.483(9) . ?
C33 C32 1.452(5) 7_575 ?
C33 C32 1.452(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C32 C31 1.392(6) . ?
C32 C37 1.494(6) . ?
C14 C13 1.366(8) . ?
C13 C12 1.377(6) . ?
C11 C12 1.379(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C31 1.487(6) . ?
C31 C31 1.478(7) 7_575 ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C33 Rh1 C32 39.36(14) . . ?
C33 Rh1 C32 39.36(14) . 7_575 ?
C33 Rh1 C31 64.7(2) . . ?
C33 Rh1 C31 64.7(2) . 7_575 ?
C32 Rh1 C32 65.01(19) 7_575 . ?
C11 Rh1 C33 120.75(14) . . ?
C11 Rh1 C33 120.74(14) 7_575 . ?
C11 Rh1 C32 160.10(15) 7_575 7_575 ?
C11 Rh1 C32 98.88(14) 7_575 . ?
C11 Rh1 C32 160.10(15) . . ?
C11 Rh1 C32 98.88(13) . 7_575 ?
C11 Rh1 C11 94.0(2) . 7_575 ?
C11 Rh1 C31 110.36(14) 7_575 . ?
C11 Rh1 C31 110.36(14) . 7_575 ?
C11 Rh1 C31 147.75(15) . . ?
C11 Rh1 C31 147.75(15) 7_575 7_575 ?
C31 Rh1 C32 64.54(14) . 7_575 ?
C31 Rh1 C32 37.27(17) 7_575 7_575 ?
C31 Rh1 C32 64.54(14) 7_575 . ?
C31 Rh1 C32 37.28(17) . . ?
C31 Rh1 C31 39.80(19) . 7_575 ?
F15 C15 C16 121.4(6) . . ?
F15 C15 C14 119.8(4) . . ?
C14 C15 C16 118.8(5) . . ?
F16 C16 C15 116.9(5) . . ?
F16 C16 C11 119.1(4) . . ?
C11 C16 C15 123.9(5) . . ?
C38 C33 Rh1 122.4(5) . . ?
C32 C33 Rh1 72.8(3) . . ?
C32 C33 Rh1 72.8(3) 7_575 . ?
C32 C33 C38 125.9(3) . . ?
C32 C33 C38 125.9(3) 7_575 . ?
C32 C33 C32 108.1(5) 7_575 . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C32 Rh1 67.9(2) . . ?
C33 C32 C37 125.4(5) . . ?
C31 C32 Rh1 70.7(2) . . ?
C31 C32 C33 107.6(3) . . ?
C31 C32 C37 127.0(4) . . ?
C37 C32 Rh1 126.1(3) . . ?
F14 C14 C15 120.5(5) . . ?
F14 C14 C13 119.8(5) . . ?
C13 C14 C15 119.7(4) . . ?
F13 C13 C14 120.1(4) . . ?
F13 C13 C12 120.5(5) . . ?
C14 C13 C12 119.4(5) . . ?
C16 C11 Rh1 121.1(3) . . ?
C16 C11 C12 115.1(4) . . ?
C12 C11 Rh1 123.6(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
C32 C31 Rh1 72.0(2) . . ?
C32 C31 C36 128.1(4) . . ?
C32 C31 C31 108.2(2) . 7_575 ?
C36 C31 Rh1 124.9(3) . . ?
C31 C31 Rh1 70.10(9) 7_575 . ?
C31 C31 C36 123.6(3) 7_575 . ?
F12 C12 C13 117.2(4) . . ?
F12 C12 C11 119.8(4) . . ?
C13 C12 C11 123.0(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 -5 -4 0.0498 -3.9999 -5.0000 -4.0000 0.6051 0.6561 -0.2829
2 11 -2 0.0345 2.0000 11.0000 -2.0000 0.0460 -0.0298 0.9941
1 -12 0 0.0088 1.0000 -12.0000 -0.0000 0.3882 -0.2207 -0.8861
4 5 4 0.0498 3.9999 5.0000 4.0000 -0.6051 -0.6561 0.2829
-2 -11 2 0.0345 -2.0000 -11.0000 2.0000 -0.0460 0.0298 -0.9941
-1 12 0 0.0183 -1.0000 12.0000 0.0000 -0.3882 0.2207 0.8861
3 -2 -5 0.0537 3.0000 -2.0000 -5.0000 0.9126 -0.0898 0.1864
-3 2 5 0.0537 -3.0000 2.0000 5.0000 -0.9126 0.0898 -0.1864

_olex2_submission_special_instructions 'No special instructions were received'
