# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_khuong01_Ligand1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N10'
_chemical_formula_sum            'C20 H20 N10'
_chemical_formula_weight         400.46

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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                   10.140(2)
_cell_length_b                   41.977(8)
_cell_length_c                   4.4970(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1914.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.5

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Synchrotron BM'
_diffrn_radiation_monochromator  Si<111>
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20945
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1695
_reflns_number_gt                1630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BLU-ICE (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+8.5828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1695
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1784
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7204(4) 0.7500 0.2349(11) 0.0134(10) Uani 1 2 d S . .
H1 H 0.6541 0.7500 0.0921 0.016 Uiso 1 2 calc SR . .
C2 C 0.7687(3) 0.72113(7) 0.3390(7) 0.0126(7) Uani 1 1 d . . .
C3 C 0.8652(3) 0.72136(8) 0.5572(8) 0.0153(8) Uani 1 1 d . . .
H3 H 0.8995 0.7022 0.6270 0.018 Uiso 1 1 calc R . .
C4 C 0.9111(4) 0.7500 0.6721(11) 0.0169(11) Uani 1 2 d S . .
H4 H 0.9724 0.7500 0.8259 0.020 Uiso 1 2 calc SR . .
C5 C 0.7245(4) 0.69060(7) 0.1918(8) 0.0177(8) Uani 1 1 d . . .
H51 H 0.6556 0.6956 0.0495 0.021 Uiso 1 1 calc R . .
H52 H 0.7982 0.6817 0.0822 0.021 Uiso 1 1 calc R . .
N1A' N 0.6748(3) 0.66641(6) 0.3990(6) 0.0129(7) Uani 1 1 d . . .
N2A' N 0.5503(3) 0.66690(7) 0.4895(8) 0.0251(8) Uani 1 1 d . . .
N3A' N 0.5342(3) 0.64212(7) 0.6662(8) 0.0285(9) Uani 1 1 d . . .
C4A' C 0.6504(3) 0.62645(8) 0.6890(7) 0.0167(8) Uani 1 1 d . . .
C5A' C 0.7413(3) 0.64178(7) 0.5193(8) 0.0164(8) Uani 1 1 d . . .
H5A' H 0.8296 0.6365 0.4923 0.020 Uiso 1 1 calc R . .
C6 C 0.6613(5) 0.59605(8) 0.8623(8) 0.0270(10) Uani 1 1 d . . .
H62 H 0.7388 0.5970 0.9885 0.032 Uiso 1 1 calc R . .
H61 H 0.5847 0.5938 0.9896 0.032 Uiso 1 1 calc R . .
N1A N 0.6707(3) 0.56848(6) 0.6679(6) 0.0164(7) Uani 1 1 d . . .
N2A N 0.7880(3) 0.56067(7) 0.5426(7) 0.0221(8) Uani 1 1 d . . .
C3A C 0.7596(4) 0.53641(8) 0.3628(8) 0.0206(8) Uani 1 1 d . . .
H3A H 0.8213 0.5257 0.2468 0.025 Uiso 1 1 calc R . .
C4A C 0.6260(4) 0.52909(8) 0.3705(8) 0.0200(8) Uani 1 1 d . . .
H4A H 0.5827 0.5132 0.2648 0.024 Uiso 1 1 calc R . .
C5A C 0.5720(3) 0.55020(8) 0.5662(8) 0.0216(9) Uani 1 1 d . . .
H5A H 0.4835 0.5517 0.6191 0.026 Uiso 1 1 calc R . .


_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
C1 C2 1.388(4) . ?
C1 C2 1.389(4) 7_575 ?
C1 H1 0.9300 . ?
C2 C3 1.386(5) . ?
C2 C5 1.511(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C3 1.389(4) 7_575 ?
C4 H4 0.9300 . ?
C5 N1A' 1.468(4) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
N1A' N2A' 1.327(4) . ?
N1A' C5A' 1.348(4) . ?
N2A' N3A' 1.319(4) . ?
N3A' C4A' 1.353(5) . ?
C4A' C5A' 1.359(5) . ?
C4A' C6 1.499(5) . ?
C5A' H5A' 0.9300 . ?
C6 N1A 1.454(4) . ?
C6 H62 0.9700 . ?
C6 H61 0.9700 . ?
N1A C5A 1.342(5) . ?
N1A N2A 1.356(4) . ?
N2A C3A 1.332(5) . ?
C3A C4A 1.389(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.364(5) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?

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
C2 C1 C2 121.6(4) . 7_575 ?
C2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 7_575 . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C5 121.7(3) . . ?
C1 C2 C5 119.2(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C3 119.9(4) . 7_575 ?
C3 C4 H4 120.0 . . ?
C3 C4 H4 120.0 7_575 . ?
N1A' C5 C2 114.2(3) . . ?
N1A' C5 H51 108.7 . . ?
C2 C5 H51 108.7 . . ?
N1A' C5 H52 108.7 . . ?
C2 C5 H52 108.7 . . ?
H51 C5 H52 107.6 . . ?
N2A' N1A' C5A' 111.4(3) . . ?
N2A' N1A' C5 120.7(3) . . ?
C5A' N1A' C5 127.9(3) . . ?
N3A' N2A' N1A' 106.9(3) . . ?
N2A' N3A' C4A' 108.7(3) . . ?
N3A' C4A' C5A' 108.6(3) . . ?
N3A' C4A' C6 121.2(3) . . ?
C5A' C4A' C6 130.1(3) . . ?
N1A' C5A' C4A' 104.4(3) . . ?
N1A' C5A' H5A' 127.8 . . ?
C4A' C5A' H5A' 127.8 . . ?
N1A C6 C4A' 111.7(3) . . ?
N1A C6 H62 109.3 . . ?
C4A' C6 H62 109.3 . . ?
N1A C6 H61 109.3 . . ?
C4A' C6 H61 109.3 . . ?
H62 C6 H61 107.9 . . ?
C5A N1A N2A 112.0(3) . . ?
C5A N1A C6 127.7(3) . . ?
N2A N1A C6 120.0(3) . . ?
C3A N2A N1A 104.3(3) . . ?
N2A C3A C4A 111.4(3) . . ?
N2A C3A H3A 124.3 . . ?
C4A C3A H3A 124.3 . . ?
C5A C4A C3A 105.3(3) . . ?
C5A C4A H4A 127.3 . . ?
C3A C4A H4A 127.3 . . ?
N1A C5A C4A 107.0(3) . . ?
N1A C5A H5A 126.5 . . ?
C4A C5A H5A 126.5 . . ?

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
C2 C1 C2 C3 1.6(6) 7_575 . . . ?
C2 C1 C2 C5 -172.6(3) 7_575 . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C5 C2 C3 C4 175.0(3) . . . . ?
C2 C3 C4 C3 -3.4(6) . . . 7_575 ?
C3 C2 C5 N1A' 57.4(4) . . . . ?
C1 C2 C5 N1A' -128.6(4) . . . . ?
C2 C5 N1A' N2A' 84.5(4) . . . . ?
C2 C5 N1A' C5A' -95.9(4) . . . . ?
C5A' N1A' N2A' N3A' -1.1(4) . . . . ?
C5 N1A' N2A' N3A' 178.5(3) . . . . ?
N1A' N2A' N3A' C4A' 1.0(4) . . . . ?
N2A' N3A' C4A' C5A' -0.5(4) . . . . ?
N2A' N3A' C4A' C6 -176.5(3) . . . . ?
N2A' N1A' C5A' C4A' 0.8(4) . . . . ?
C5 N1A' C5A' C4A' -178.8(3) . . . . ?
N3A' C4A' C5A' N1A' -0.1(4) . . . . ?
C6 C4A' C5A' N1A' 175.4(3) . . . . ?
N3A' C4A' C6 N1A 105.1(4) . . . . ?
C5A' C4A' C6 N1A -69.9(5) . . . . ?
C4A' C6 N1A C5A -92.2(4) . . . . ?
C4A' C6 N1A N2A 80.7(4) . . . . ?
C5A N1A N2A C3A -1.1(4) . . . . ?
C6 N1A N2A C3A -175.1(3) . . . . ?
N1A N2A C3A C4A 0.7(4) . . . . ?
N2A C3A C4A C5A 0.0(4) . . . . ?
N2A N1A C5A C4A 1.2(4) . . . . ?
C6 N1A C5A C4A 174.5(3) . . . . ?
C3A C4A C5A N1A -0.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 966297'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_khuong23_p21byc_Ligand1c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N10'
_chemical_formula_sum            'C20 H20 N10'
_chemical_formula_weight         400.46

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.252(4)
_cell_length_b                   4.4589(9)
_cell_length_c                   10.309(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.184(9)
_cell_angle_gamma                90.00
_cell_volume                     961.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    181(2)
_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      3.896
_cell_measurement_theta_max      27.618

_exptl_crystal_description       Plates
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      181(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6785
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1696
_reflns_number_gt                1398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.3594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1696
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_restrained_S_all      0.803
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.05537(7) 0.3480(3) 0.05843(13) 0.0280(4) Uani 1 1 d . . .
C2 C -0.00216(7) 0.3014(3) 0.10153(14) 0.0306(4) Uani 1 1 d . . .
H2 H -0.0040 0.1642 0.1713 0.037 Uiso 1 1 calc R . .
C3 C -0.05664(7) 0.4520(4) 0.04424(14) 0.0310(4) Uani 1 1 d . . .
H3 H -0.0955 0.4185 0.0754 0.037 Uiso 1 1 calc R . .
C4 C 0.11485(7) 0.1791(4) 0.11836(15) 0.0333(4) Uani 1 1 d . . .
H4A H 0.1034 0.0235 0.1787 0.040 Uiso 1 1 calc R . .
H4B H 0.1325 0.0766 0.0475 0.040 Uiso 1 1 calc R . .
N1A' N 0.16405(6) 0.3755(3) 0.19149(11) 0.0293(3) Uani 1 1 d . . .
N2A' N 0.16261(7) 0.4460(4) 0.31648(13) 0.0469(4) Uani 1 1 d . . .
N3A' N 0.21131(7) 0.6260(4) 0.35587(15) 0.0511(5) Uani 1 1 d . . .
C4A' C 0.24312(7) 0.6687(4) 0.25546(16) 0.0360(4) Uani 1 1 d . . .
C5A' C 0.21300(7) 0.5110(4) 0.15035(15) 0.0344(4) Uani 1 1 d . . .
H5A' H 0.2243 0.4993 0.0653 0.041 Uiso 1 1 calc R . .
C5 C 0.30328(8) 0.8517(4) 0.2718(2) 0.0521(5) Uani 1 1 d . . .
H5A H 0.3015 0.9876 0.1953 0.063 Uiso 1 1 calc R . .
H5B H 0.3065 0.9766 0.3521 0.063 Uiso 1 1 calc R . .
N1A N 0.35942(6) 0.6620(3) 0.28224(13) 0.0364(4) Uani 1 1 d . . .
N2A N 0.37602(7) 0.5454(4) 0.17278(14) 0.0470(4) Uani 1 1 d . . .
C3A C 0.42535(8) 0.3705(4) 0.21817(18) 0.0457(5) Uani 1 1 d . . .
H3A H 0.4480 0.2567 0.1634 0.055 Uiso 1 1 calc R . .
C4A C 0.44011(8) 0.3721(4) 0.35326(18) 0.0456(5) Uani 1 1 d . . .
H4A1 H 0.4733 0.2650 0.4080 0.055 Uiso 1 1 calc R . .
C5A C 0.39651(8) 0.5620(4) 0.39128(16) 0.0433(5) Uani 1 1 d . . .
H5A1 H 0.3932 0.6134 0.4793 0.052 Uiso 1 1 calc R . .


_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
C1 C3 1.388(2) 3_565 ?
C1 C2 1.388(2) . ?
C1 C4 1.507(2) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9500 . ?
C3 C1 1.388(2) 3_565 ?
C3 H3 0.9500 . ?
C4 N1A' 1.4662(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N1A' N2A' 1.3319(18) . ?
N1A' C5A' 1.335(2) . ?
N2A' N3A' 1.316(2) . ?
N3A' C4A' 1.346(2) . ?
C4A' C5A' 1.354(2) . ?
C4A' C5 1.501(2) . ?
C5A' H5A' 0.9500 . ?
C5 N1A 1.451(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1A C5A 1.331(2) . ?
N1A N2A 1.345(2) . ?
N2A C3A 1.324(2) . ?
C3A C4A 1.372(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.363(3) . ?
C4A H4A1 0.9500 . ?
C5A H5A1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 118.51(14) 3_565 . ?
C3 C1 C4 120.39(14) 3_565 . ?
C2 C1 C4 121.07(14) . . ?
C3 C2 C1 120.70(14) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C1 120.79(14) . 3_565 ?
C2 C3 H3 119.6 . . ?
C1 C3 H3 119.6 3_565 . ?
N1A' C4 C1 112.49(13) . . ?
N1A' C4 H4A 109.1 . . ?
C1 C4 H4A 109.1 . . ?
N1A' C4 H4B 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N2A' N1A' C5A' 110.66(13) . . ?
N2A' N1A' C4 120.15(12) . . ?
C5A' N1A' C4 129.18(13) . . ?
N3A' N2A' N1A' 106.93(13) . . ?
N2A' N3A' C4A' 108.86(13) . . ?
N3A' C4A' C5A' 108.15(14) . . ?
N3A' C4A' C5 121.61(16) . . ?
C5A' C4A' C5 130.16(16) . . ?
N1A' C5A' C4A' 105.39(14) . . ?
N1A' C5A' H5A' 127.3 . . ?
C4A' C5A' H5A' 127.3 . . ?
N1A C5 C4A' 111.38(14) . . ?
N1A C5 H5A 109.4 . . ?
C4A' C5 H5A 109.4 . . ?
N1A C5 H5B 109.4 . . ?
C4A' C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5A N1A N2A 112.04(14) . . ?
C5A N1A C5 127.92(15) . . ?
N2A N1A C5 119.82(14) . . ?
C3A N2A N1A 103.89(14) . . ?
N2A C3A C4A 112.33(16) . . ?
N2A C3A H3A 123.8 . . ?
C4A C3A H3A 123.8 . . ?
C5A C4A C3A 104.49(16) . . ?
C5A C4A H4A1 127.8 . . ?
C3A C4A H4A1 127.8 . . ?
N1A C5A C4A 107.25(15) . . ?
N1A C5A H5A1 126.4 . . ?
C4A C5A H5A1 126.4 . . ?

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
C3 C1 C2 C3 -0.5(2) 3_565 . . . ?
C4 C1 C2 C3 -178.58(13) . . . . ?
C1 C2 C3 C1 0.5(2) . . . 3_565 ?
C3 C1 C4 N1A' 68.40(17) 3_565 . . . ?
C2 C1 C4 N1A' -113.52(16) . . . . ?
C1 C4 N1A' N2A' 84.66(17) . . . . ?
C1 C4 N1A' C5A' -93.69(17) . . . . ?
C5A' N1A' N2A' N3A' -0.50(19) . . . . ?
C4 N1A' N2A' N3A' -179.12(13) . . . . ?
N1A' N2A' N3A' C4A' 0.1(2) . . . . ?
N2A' N3A' C4A' C5A' 0.3(2) . . . . ?
N2A' N3A' C4A' C5 -176.81(15) . . . . ?
N2A' N1A' C5A' C4A' 0.65(18) . . . . ?
C4 N1A' C5A' C4A' 179.12(14) . . . . ?
N3A' C4A' C5A' N1A' -0.55(18) . . . . ?
C5 C4A' C5A' N1A' 176.19(16) . . . . ?
N3A' C4A' C5 N1A 103.7(2) . . . . ?
C5A' C4A' C5 N1A -72.7(2) . . . . ?
C4A' C5 N1A C5A -94.2(2) . . . . ?
C4A' C5 N1A N2A 79.9(2) . . . . ?
C5A N1A N2A C3A -0.51(19) . . . . ?
C5 N1A N2A C3A -175.54(14) . . . . ?
N1A N2A C3A C4A 0.3(2) . . . . ?
N2A C3A C4A C5A -0.1(2) . . . . ?
N2A N1A C5A C4A 0.5(2) . . . . ?
C5 N1A C5A C4A 175.02(15) . . . . ?
C3A C4A C5A N1A -0.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.032
_database_code_depnum_ccdc_archive 'CCDC 966298'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Khuong22_P1bar_Complex2b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H48 B2 Cl4 F48 N10 O4 Rh2'
_chemical_formula_weight         2614.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5978(9)
_cell_length_b                   13.8067(10)
_cell_length_c                   15.8805(11)
_cell_angle_alpha                91.334(3)
_cell_angle_beta                 106.014(3)
_cell_angle_gamma                108.407(3)
_cell_volume                     2500.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.688
_cell_measurement_theta_max      30.352

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33733
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.717
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             8771
_reflns_number_gt                7765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.


The complex cation is disordered with the meta bridged aromatic 
ring taking two positions with equal occupancies across the centre
of symmetry. These two sites of the aromatic ring are shared by
solvent molecules DCM with half occupancy. The CF3 groups of the 
anion  exhibit a commonly observed rotational disorder. There 
is another molecule of DCM disordered over another centre of inversion
with a partial (0.25) occupancy. The C-F and F...F distances have 
been restrained to be equal using the option SADI (0.02). The 
anisotropic displacements of Fs have been restrained using option 
SIMU (0.01) in the least-squares progrm.

;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+3.7366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8771
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1D C 0.4533(11) 0.499(2) 0.0007(15) 0.087(5) Uiso 0.25 1 d D U P A -31
H1D1 H 0.4057 0.4635 0.0383 0.104 Uiso 0.25 1 calc R U P A -31
H1D2 H 0.4200 0.5507 -0.0265 0.104 Uiso 0.25 1 calc R U P A -31
Cl1D Cl 0.5963(6) 0.5603(5) 0.0658(5) 0.1003(18) Uiso 0.25 1 d D U P A -31
Cl2D Cl 0.4457(10) 0.4109(8) -0.0807(7) 0.115(3) Uiso 0.25 1 d D U P A -31
C1F C 0.4556(12) 0.4930(19) 0.0226(10) 0.077(5) Uiso 0.25 1 d D U P B -32
H1F1 H 0.3957 0.5266 0.0026 0.093 Uiso 0.25 1 calc R U P B -32
H1F2 H 0.4193 0.4293 0.0462 0.093 Uiso 0.25 1 calc R U P B -32
Cl1F Cl 0.4935(9) 0.4604(8) -0.0662(6) 0.126(3) Uiso 0.25 1 d D U P B -32
Cl2F Cl 0.5690(9) 0.5730(7) 0.1055(6) 0.109(3) Uiso 0.25 1 d D U P B -32
Rh1 Rh -0.04606(2) 0.87031(2) 0.51968(2) 0.04850(12) Uani 1 1 d . . . C -1
N1A N -0.1552(3) 0.7968(3) 0.3226(2) 0.0661(10) Uani 1 1 d . . . C -1
N2A N -0.1560(3) 0.8565(3) 0.39250(19) 0.0575(9) Uani 1 1 d . . . C -1
C3A C -0.2339(4) 0.9033(4) 0.3599(3) 0.0758(14) Uani 1 1 d . . . C -1
H3A H -0.2522 0.9507 0.3929 0.091 Uiso 1 1 calc R U . C -1
C4A C -0.2841(4) 0.8715(6) 0.2695(3) 0.0938(19) Uani 1 1 d . . . C -1
H4A H -0.3435 0.8913 0.2303 0.113 Uiso 1 1 calc R U . C -1
C5A C -0.2312(4) 0.8065(5) 0.2485(3) 0.0876(17) Uani 1 1 d . . . C -1
H5A H -0.2457 0.7738 0.1912 0.105 Uiso 1 1 calc R U . C -1
C1 C -0.0908(4) 0.7258(3) 0.3342(3) 0.0715(13) Uani 1 1 d . . . C -1
H1A H -0.0968 0.6952 0.2753 0.086 Uiso 1 1 calc R U . C -1
H1B H -0.1279 0.6694 0.3651 0.086 Uiso 1 1 calc R U . C -1
N1A' N 0.2221(3) 0.8193(3) 0.4426(3) 0.0696(10) Uani 1 1 d . . . C -1
N2A' N 0.1820(3) 0.8587(3) 0.4997(2) 0.0703(10) Uani 1 1 d . . . C -1
N3A' N 0.0666(3) 0.8294(2) 0.46376(19) 0.0530(8) Uani 1 1 d . . . C -1
C4A' C 0.0338(4) 0.7730(3) 0.3843(2) 0.0554(10) Uani 1 1 d . . . C -1
C5A' C 0.1353(4) 0.7669(3) 0.3721(3) 0.0616(11) Uani 1 1 d . . . C -1
H4' H 0.1421 0.7318 0.3227 0.074 Uiso 1 1 calc R U . C -1
C2 C 0.3439(16) 0.8080(12) 0.4761(12) 0.083(4) Uani 0.5 1 d . . P C -1
H2A H 0.3356 0.7421 0.5014 0.100 Uiso 0.5 1 calc R U P C -1
H2B H 0.3743 0.8048 0.4253 0.100 Uiso 0.5 1 calc R U P C -1
C3 C 0.4282(8) 0.8902(7) 0.5417(6) 0.063(2) Uani 0.5 1 d . . P C -1
C4 C 0.4959(15) 0.9790(11) 0.5156(9) 0.070(3) Uani 0.5 1 d . . P C -1
H4 H 0.4833 0.9855 0.4545 0.085 Uiso 0.5 1 calc R U P C -1
C5 C 0.5793(6) 1.0560(5) 0.5759(5) 0.0461(16) Uani 0.5 1 d . . P C -1
C6 C 0.6036(7) 1.0446(7) 0.6646(5) 0.0576(18) Uani 0.5 1 d . U P C -1
H6 H 0.6653 1.0963 0.7068 0.069 Uiso 0.5 1 calc R U P C -1
C7 C 0.5386(9) 0.9588(8) 0.6912(6) 0.078(2) Uani 0.5 1 d . U P C -1
H7 H 0.5533 0.9514 0.7522 0.094 Uiso 0.5 1 calc R U P C -1
C8 C 0.4538(9) 0.8849(7) 0.6310(6) 0.074(2) Uani 0.5 1 d . U P C -1
H8 H 0.4092 0.8259 0.6511 0.089 Uiso 0.5 1 calc R U P C -1
C2' C 0.3525(15) 0.8479(11) 0.4568(11) 0.064(3) Uani 0.5 1 d . . P C -2
H2'1 H 0.3680 0.7853 0.4400 0.077 Uiso 0.5 1 calc R U P C -2
H2'2 H 0.3739 0.8977 0.4153 0.077 Uiso 0.5 1 calc R U P C -2
C1E C 0.5391(12) 0.9781(11) 0.7734(7) 0.102(4) Uani 0.5 1 d . . P D -3
H1E1 H 0.5508 1.0443 0.8064 0.122 Uiso 0.5 1 calc R U P D -3
H1E2 H 0.5534 0.9302 0.8171 0.122 Uiso 0.5 1 calc R U P D -3
Cl1E Cl 0.3957(3) 0.9289(3) 0.7079(3) 0.1168(11) Uani 0.5 1 d . . P D -3
Cl2E Cl 0.6387(3) 0.9977(4) 0.7176(3) 0.1349(15) Uani 0.5 1 d . . P D -3
C1B C -0.1441(4) 0.9103(3) 0.5719(2) 0.0585(10) Uani 1 1 d . . . . .
O1B O -0.1998(3) 0.9380(3) 0.6050(2) 0.0815(10) Uani 1 1 d . . . . .
C2B C 0.0481(4) 0.8665(4) 0.6315(3) 0.0652(11) Uani 1 1 d . . . . .
O2B O 0.1046(3) 0.8582(4) 0.6979(2) 0.0986(13) Uani 1 1 d . . . . .
B1C B 0.2418(3) 0.3097(2) 0.1993(2) 0.0286(6) Uani 1 1 d . . . . .
C11C C 0.2528(2) 0.3368(2) 0.30364(19) 0.0288(6) Uani 1 1 d . . . . .
C12C C 0.1763(3) 0.3820(2) 0.32416(19) 0.0328(6) Uani 1 1 d . . . . .
H12C H 0.1192 0.3955 0.2772 0.039 Uiso 1 1 calc R U . . .
C13C C 0.1809(3) 0.4077(3) 0.4102(2) 0.0381(7) Uani 1 1 d . . . . .
C14C C 0.2637(3) 0.3910(3) 0.4810(2) 0.0389(7) Uani 1 1 d . . . . .
H14C H 0.2692 0.4113 0.5400 0.047 Uiso 1 1 calc R U . . .
C15C C 0.3379(3) 0.3439(3) 0.4627(2) 0.0374(7) Uani 1 1 d . . . . .
C16C C 0.3307(3) 0.3160(2) 0.3757(2) 0.0340(6) Uani 1 1 d . . . . .
H16C H 0.3811 0.2815 0.3654 0.041 Uiso 1 1 calc R U . . .
C17C C 0.0972(3) 0.4559(3) 0.4281(2) 0.0571(9) Uani 1 1 d D U . . .
C18C C 0.4293(3) 0.3250(3) 0.5368(2) 0.0563(9) Uani 1 1 d D U . . .
F171 F 0.0159(7) 0.4643(7) 0.3575(4) 0.073(2) Uani 0.45 1 d D U P E 1
F172 F 0.1586(6) 0.5597(4) 0.4591(5) 0.0624(17) Uani 0.45 1 d D U P E 1
F173 F 0.0521(8) 0.4212(7) 0.4899(6) 0.081(2) Uani 0.45 1 d D U P E 1
F174 F 0.0592(13) 0.5145(10) 0.3696(9) 0.067(3) Uani 0.25 1 d D U P E 2
F175 F 0.1176(14) 0.4949(13) 0.5102(7) 0.085(4) Uani 0.25 1 d D U P E 2
F176 F -0.0100(8) 0.3775(9) 0.4172(10) 0.071(3) Uani 0.25 1 d D U P E 2
F177 F 0.1259(9) 0.5546(7) 0.4210(7) 0.063(2) Uani 0.3 1 d D U P E 3
F178 F 0.0936(7) 0.4447(7) 0.5128(5) 0.0306(17) Uani 0.3 1 d D U P E 3
F179 F -0.0112(8) 0.4045(9) 0.3759(6) 0.071(3) Uani 0.3 1 d D U P E 3
F181 F 0.4064(8) 0.3323(7) 0.6130(5) 0.076(2) Uani 0.5 1 d D U P F 1
F182 F 0.4214(13) 0.2263(7) 0.5239(7) 0.065(2) Uani 0.5 1 d D U P F 1
F183 F 0.5389(9) 0.3795(10) 0.5476(7) 0.081(3) Uani 0.5 1 d D U P F 1
F184 F 0.4472(9) 0.3753(7) 0.6160(6) 0.099(3) Uani 0.5 1 d D U P F 2
F185 F 0.4190(14) 0.2278(7) 0.5498(7) 0.070(2) Uani 0.5 1 d D U P F 2
F186 F 0.5347(7) 0.3639(10) 0.5209(7) 0.070(2) Uani 0.5 1 d D U P F 2
C21C C 0.3608(2) 0.2965(2) 0.18482(18) 0.0286(6) Uani 1 1 d . . . . .
C22C C 0.4724(3) 0.3530(2) 0.2394(2) 0.0361(7) Uani 1 1 d . . . . .
H22C H 0.4796 0.3966 0.2893 0.043 Uiso 1 1 calc R U . . .
C23C C 0.5742(3) 0.3479(3) 0.2235(2) 0.0418(7) Uani 1 1 d . . . . .
C24C C 0.5690(3) 0.2892(3) 0.1505(2) 0.0393(7) Uani 1 1 d . . . . .
H24C H 0.6383 0.2855 0.1398 0.047 Uiso 1 1 calc R U . . .
C25C C 0.4591(3) 0.2354(2) 0.0928(2) 0.0358(7) Uani 1 1 d . . . . .
C26C C 0.3582(2) 0.2386(2) 0.11053(19) 0.0314(6) Uani 1 1 d . . . . .
H26C H 0.2843 0.1997 0.0704 0.038 Uiso 1 1 calc R U . . .
C27C C 0.6900(3) 0.4069(3) 0.2889(2) 0.0712(13) Uani 1 1 d D U . . .
C28C C 0.4527(3) 0.1725(3) 0.0131(2) 0.0599(10) Uani 1 1 d D U . . .
F271 F 0.6979(12) 0.5041(8) 0.3083(9) 0.088(3) Uani 0.5 1 d D U P G 1
F272 F 0.7134(10) 0.3707(11) 0.3646(8) 0.112(4) Uani 0.5 1 d D U P G 1
F273 F 0.7803(10) 0.4171(8) 0.2579(9) 0.096(3) Uani 0.5 1 d D U P G 1
F276 F 0.7751(10) 0.3751(9) 0.2792(9) 0.118(4) Uani 0.5 1 d D U P G 2
F275 F 0.6832(9) 0.3891(10) 0.3705(7) 0.098(3) Uani 0.5 1 d D . P G 2
F274 F 0.7201(14) 0.5073(8) 0.2880(11) 0.107(4) Uani 0.5 1 d D . P G 2
F281 F 0.5295(9) 0.2300(9) -0.0262(8) 0.086(3) Uani 0.5 1 d D U P H 1
F282 F 0.3473(10) 0.1439(10) -0.0481(9) 0.054(2) Uani 0.5 1 d D U P H 1
F283 F 0.4797(8) 0.0876(8) 0.0280(11) 0.089(3) Uani 0.5 1 d D U P H 1
F285 F 0.3593(11) 0.1638(12) -0.0544(10) 0.058(3) Uani 0.5 1 d D U P H 2
F286 F 0.4393(9) 0.0767(8) 0.0337(11) 0.100(3) Uani 0.5 1 d D U P H 2
F284 F 0.5451(9) 0.1995(10) -0.0158(9) 0.111(5) Uani 0.5 1 d D . P H 2
C31C C 0.1254(2) 0.2063(2) 0.16260(18) 0.0274(6) Uani 1 1 d . . . . .
C32C C 0.1297(2) 0.1066(2) 0.16471(19) 0.0310(6) Uani 1 1 d . . . . .
H32C H 0.2037 0.0972 0.1845 0.037 Uiso 1 1 calc R U . . .
C33C C 0.0286(3) 0.0208(2) 0.13860(19) 0.0335(6) Uani 1 1 d . . . . .
C34C C -0.0809(3) 0.0308(2) 0.1109(2) 0.0362(7) Uani 1 1 d . . . . .
H34C H -0.1498 -0.0280 0.0932 0.043 Uiso 1 1 calc R U . . .
C35C C -0.0876(3) 0.1287(2) 0.1096(2) 0.0345(6) Uani 1 1 d . . . . .
C36C C 0.0132(2) 0.2143(2) 0.13437(19) 0.0307(6) Uani 1 1 d . . . . .
H36C H 0.0059 0.2807 0.1322 0.037 Uiso 1 1 calc R U . . .
C37C C 0.0367(3) -0.0848(2) 0.1415(2) 0.0461(8) Uani 1 1 d D U . . .
C38C C -0.2062(3) 0.1413(3) 0.0810(2) 0.0499(8) Uani 1 1 d D U . . .
F371 F 0.1062(8) -0.1052(8) 0.0989(6) 0.055(2) Uani 0.4 1 d D U P I 1
F372 F -0.0700(8) -0.1588(10) 0.1057(6) 0.062(2) Uani 0.4 1 d D U P I 1
F373 F 0.0725(8) -0.1034(12) 0.2248(6) 0.064(3) Uani 0.4 1 d D U P I 1
F374 F 0.1377(7) -0.0860(9) 0.1310(7) 0.062(3) Uani 0.4 1 d D U P I 2
F375 F -0.0497(9) -0.1534(9) 0.0783(6) 0.065(3) Uani 0.4 1 d D U P I 2
F376 F 0.0316(9) -0.1195(10) 0.2185(6) 0.052(2) Uani 0.4 1 d D U P I 2
F377 F 0.1481(9) -0.0832(10) 0.1833(9) 0.061(3) Uani 0.2 1 d D U P I 3
F378 F 0.0087(14) -0.1383(11) 0.0627(7) 0.068(3) Uani 0.2 1 d D U P I 3
F379 F -0.0284(12) -0.1458(10) 0.1863(9) 0.060(3) Uani 0.2 1 d D U P I 3
F381 F -0.2072(9) 0.2378(6) 0.0827(5) 0.077(2) Uani 0.6 1 d D U P J 1
F382 F -0.2773(11) 0.0912(7) 0.1275(6) 0.0448(18) Uani 0.6 1 d D U P J 1
F383 F -0.2638(8) 0.0955(5) -0.0041(4) 0.070(2) Uani 0.6 1 d D U P J 1
F384 F -0.1958(11) 0.2329(7) 0.1186(6) 0.066(3) Uani 0.4 1 d D U P J 2
F385 F -0.2825(18) 0.0735(11) 0.1094(9) 0.045(3) Uani 0.4 1 d D U P J 2
F386 F -0.2487(13) 0.1405(8) -0.0034(7) 0.080(3) Uani 0.4 1 d D U P J 2
C41C C 0.2257(2) 0.4056(2) 0.14405(18) 0.0290(6) Uani 1 1 d . . . . .
C42C C 0.1681(3) 0.3916(2) 0.05352(19) 0.0336(6) Uani 1 1 d . . . . .
H42C H 0.1336 0.3238 0.0234 0.040 Uiso 1 1 calc R U . . .
C43C C 0.1596(3) 0.4739(3) 0.0059(2) 0.0386(7) Uani 1 1 d . . . . .
C44C C 0.2093(3) 0.5740(2) 0.0478(2) 0.0403(7) Uani 1 1 d . . . . .
H44C H 0.2033 0.6304 0.0159 0.048 Uiso 1 1 calc R U . . .
C45C C 0.2675(3) 0.5894(2) 0.1370(2) 0.0368(7) Uani 1 1 d . . . . .
C46C C 0.2764(3) 0.5074(2) 0.1841(2) 0.0328(6) Uani 1 1 d . . . . .
H46C H 0.3182 0.5209 0.2452 0.039 Uiso 1 1 calc R U . . .
F471 F -0.0022(5) 0.3673(3) -0.1115(4) 0.0569(15) Uani 0.6 1 d D U P K 1
F472 F 0.1597(7) 0.4307(6) -0.1402(5) 0.080(2) Uani 0.6 1 d D U P K 1
F473 F 0.0580(5) 0.5270(4) -0.1253(5) 0.0582(17) Uani 0.6 1 d D U P K 1
F474 F 0.0428(14) 0.3576(10) -0.1267(11) 0.077(4) Uani 0.2 1 d D U P K 2
F475 F 0.1802(12) 0.4964(12) -0.1327(9) 0.074(3) Uani 0.2 1 d D U P K 2
F476 F 0.0227(13) 0.5060(12) -0.1124(14) 0.057(4) Uani 0.2 1 d D U P K 2
F477 F -0.0159(12) 0.4015(11) -0.1083(15) 0.068(4) Uani 0.2 1 d D U P K 3
F478 F 0.1417(17) 0.3939(12) -0.1298(14) 0.060(3) Uani 0.2 1 d D U P K 3
F479 F 0.1114(15) 0.5385(12) -0.1292(13) 0.076(4) Uani 0.2 1 d D U P K 3
F481 F 0.2879(6) 0.6990(6) 0.2597(4) 0.0590(18) Uani 0.55 1 d D U P L 1
F482 F 0.4388(5) 0.7255(5) 0.2126(4) 0.0573(15) Uani 0.55 1 d D U P L 1
F483 F 0.2928(6) 0.7667(6) 0.1380(5) 0.0617(18) Uani 0.55 1 d D U P L 1
F484 F 0.3381(12) 0.6977(13) 0.2736(7) 0.059(3) Uani 0.25 1 d D U P L 2
F485 F 0.4220(11) 0.7480(11) 0.1769(10) 0.083(4) Uani 0.25 1 d D U P L 2
F486 F 0.2506(11) 0.7509(10) 0.1609(9) 0.077(4) Uani 0.25 1 d D U P L 2
F487 F 0.2527(15) 0.7128(16) 0.2314(11) 0.072(4) Uani 0.2 1 d D U P L 3
F488 F 0.4233(13) 0.7122(15) 0.2458(10) 0.071(4) Uani 0.2 1 d D U P L 3
F489 F 0.3374(16) 0.7713(16) 0.1372(15) 0.067(5) Uani 0.2 1 d D U P L 3
C47C C 0.0981(3) 0.4534(3) -0.0907(2) 0.0562(9) Uani 1 1 d D U . . .
C48C C 0.3205(3) 0.6956(3) 0.1864(2) 0.0500(8) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1D Cl2D 1.716(10) . ?
C1D Cl1D 1.732(10) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C1F Cl2F 1.701(10) . ?
C1F Cl1F 1.701(10) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
Rh1 C2B 1.856(5) . ?
Rh1 C1B 1.868(5) . ?
Rh1 N3A' 2.073(3) . ?
Rh1 N2A 2.075(3) . ?
N1A C5A 1.336(6) . ?
N1A N2A 1.372(5) . ?
N1A C1 1.442(7) . ?
N2A C3A 1.336(6) . ?
C3A C4A 1.396(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.358(9) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C1 C4A' 1.471(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1A' C5A' 1.327(6) . ?
N1A' N2A' 1.332(5) . ?
N1A' C2' 1.513(17) . ?
N1A' C2 1.538(18) . ?
N2A' N3A' 1.328(5) . ?
N3A' C4A' 1.354(4) . ?
C4A' C5A' 1.373(6) . ?
C5A' H4' 0.9500 . ?
C2 C3 1.44(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.373(13) . ?
C3 C4 1.401(15) . ?
C3 C2' 1.40(2) . ?
C4 C5 1.357(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(11) . ?
C6 C7 1.361(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.342(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C1E Cl2E 1.687(13) . ?
C1E Cl1E 1.721(13) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C1B O1B 1.132(5) . ?
C2B O2B 1.129(5) . ?
B1C C21C 1.640(4) . ?
B1C C41C 1.641(4) . ?
B1C C31C 1.642(4) . ?
B1C C11C 1.648(4) . ?
C11C C16C 1.389(4) . ?
C11C C12C 1.403(4) . ?
C12C C13C 1.384(4) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.386(5) . ?
C13C C17C 1.495(4) . ?
C14C C15C 1.380(4) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.397(4) . ?
C15C C18C 1.495(5) . ?
C16C H16C 0.9500 . ?
C17C F173 1.294(7) . ?
C17C F177 1.311(8) . ?
C17C F175 1.323(10) . ?
C17C F171 1.330(6) . ?
C17C F174 1.335(10) . ?
C17C F179 1.338(8) . ?
C17C F178 1.369(8) . ?
C17C F172 1.396(6) . ?
C17C F176 1.401(9) . ?
C18C F183 1.307(9) . ?
C18C F181 1.328(8) . ?
C18C F185 1.333(9) . ?
C18C F182 1.341(9) . ?
C18C F184 1.349(8) . ?
C18C F186 1.363(9) . ?
C21C C22C 1.393(4) . ?
C21C C26C 1.397(4) . ?
C22C C23C 1.396(4) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.373(5) . ?
C23C C27C 1.498(5) . ?
C24C C25C 1.388(4) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.389(4) . ?
C25C C28C 1.487(5) . ?
C26C H26C 0.9500 . ?
C27C F272 1.307(10) . ?
C27C F274 1.317(10) . ?
C27C F276 1.323(10) . ?
C27C F273 1.330(10) . ?
C27C F271 1.336(10) . ?
C27C F275 1.345(10) . ?
C28C F284 1.317(10) . ?
C28C F285 1.326(10) . ?
C28C F286 1.340(10) . ?
C28C F283 1.329(9) . ?
C28C F282 1.342(10) . ?
C28C F281 1.351(8) . ?
C31C C32C 1.395(4) . ?
C31C C36C 1.401(4) . ?
C32C C33C 1.389(4) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.380(4) . ?
C33C C37C 1.494(4) . ?
C34C C35C 1.381(5) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.384(4) . ?
C35C C38C 1.505(4) . ?
C36C H36C 0.9500 . ?
C37C F371 1.333(8) . ?
C37C F373 1.333(9) . ?
C37C F376 1.334(9) . ?
C37C F374 1.334(8) . ?
C37C F378 1.336(9) . ?
C37C F375 1.339(8) . ?
C37C F379 1.343(9) . ?
C37C F372 1.363(8) . ?
C37C F377 1.370(9) . ?
C38C F386 1.296(10) . ?
C38C F385 1.302(11) . ?
C38C F384 1.338(9) . ?
C38C F381 1.336(7) . ?
C38C F382 1.350(8) . ?
C38C F383 1.372(7) . ?
C41C C42C 1.398(4) . ?
C41C C46C 1.398(4) . ?
C42C C43C 1.395(4) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.387(5) . ?
C43C C47C 1.490(5) . ?
C44C C45C 1.379(5) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.389(4) . ?
C45C C48C 1.499(5) . ?
C46C H46C 0.9500 . ?
F471 C47C 1.386(6) . ?
F472 C47C 1.341(6) . ?
F473 C47C 1.337(6) . ?
F474 C47C 1.313(11) . ?
F475 C47C 1.370(11) . ?
F476 C47C 1.347(13) . ?
F477 C47C 1.331(14) . ?
F478 C47C 1.346(14) . ?
F479 C47C 1.322(14) . ?
F481 C48C 1.341(6) . ?
F482 C48C 1.352(6) . ?
F483 C48C 1.334(6) . ?
F484 C48C 1.339(11) . ?
F485 C48C 1.308(10) . ?
F486 C48C 1.329(10) . ?
F487 C48C 1.324(13) . ?
F488 C48C 1.322(13) . ?
F489 C48C 1.318(14) . ?

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
Cl2D C1D Cl1D 111.7(8) . . ?
Cl2D C1D H1D1 109.3 . . ?
Cl1D C1D H1D1 109.3 . . ?
Cl2D C1D H1D2 109.3 . . ?
Cl1D C1D H1D2 109.3 . . ?
H1D1 C1D H1D2 107.9 . . ?
Cl2F C1F Cl1F 114.6(9) . . ?
Cl2F C1F H1F1 108.6 . . ?
Cl1F C1F H1F1 108.6 . . ?
Cl2F C1F H1F2 108.6 . . ?
Cl1F C1F H1F2 108.6 . . ?
H1F1 C1F H1F2 107.6 . . ?
C2B Rh1 C1B 88.95(18) . . ?
C2B Rh1 N3A' 90.18(16) . . ?
C1B Rh1 N3A' 178.43(14) . . ?
C2B Rh1 N2A 173.46(18) . . ?
C1B Rh1 N2A 93.60(16) . . ?
N3A' Rh1 N2A 87.40(13) . . ?
C5A N1A N2A 110.0(5) . . ?
C5A N1A C1 127.4(4) . . ?
N2A N1A C1 122.1(3) . . ?
C3A N2A N1A 106.4(4) . . ?
C3A N2A Rh1 130.2(3) . . ?
N1A N2A Rh1 123.3(3) . . ?
N2A C3A C4A 109.1(5) . . ?
N2A C3A H3A 125.4 . . ?
C4A C3A H3A 125.4 . . ?
C5A C4A C3A 106.4(5) . . ?
C5A C4A H4A 126.8 . . ?
C3A C4A H4A 126.8 . . ?
N1A C5A C4A 108.1(4) . . ?
N1A C5A H5A 126.0 . . ?
C4A C5A H5A 126.0 . . ?
N1A C1 C4A' 113.9(3) . . ?
N1A C1 H1A 108.8 . . ?
C4A' C1 H1A 108.8 . . ?
N1A C1 H1B 108.8 . . ?
C4A' C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C5A' N1A' N2A' 111.1(4) . . ?
C5A' N1A' C2 126.8(7) . . ?
N2A' N1A' C2 118.6(8) . . ?
N3A' N2A' N1A' 105.9(3) . . ?
N2A' N3A' C4A' 110.5(3) . . ?
N2A' N3A' Rh1 124.4(2) . . ?
C4A' N3A' Rh1 125.0(3) . . ?
N3A' C4A' C5A' 105.7(4) . . ?
N3A' C4A' C1 120.7(4) . . ?
C5A' C4A' C1 133.3(4) . . ?
N1A' C5A' C4A' 106.7(3) . . ?
N1A' C5A' H4' 126.6 . . ?
C4A' C5A' H4' 126.6 . . ?
C3 C2 N1A' 114.0(11) . . ?
C3 C2 H2A 108.7 . . ?
N1A' C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N1A' C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C8 C3 C4 116.1(10) . . ?
C8 C3 C2 123.9(11) . . ?
C4 C3 C2 119.9(12) . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.9(7) . . ?
C7 C6 C5 119.5(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C3 123.2(9) . . ?
C7 C8 H8 118.4 . . ?
C3 C8 H8 118.4 . . ?
C3 C2' N1A' 117.8(11) . . ?
H2'1 C2' H2'2 107.2 . . ?
Cl2E C1E Cl1E 114.3(7) . . ?
Cl2E C1E H1E1 108.7 . . ?
Cl1E C1E H1E1 108.7 . . ?
Cl2E C1E H1E2 108.7 . . ?
Cl1E C1E H1E2 108.7 . . ?
H1E1 C1E H1E2 107.6 . . ?
O1B C1B Rh1 177.2(4) . . ?
O2B C2B Rh1 175.8(5) . . ?
C21C B1C C41C 103.5(2) . . ?
C21C B1C C31C 113.6(2) . . ?
C41C B1C C31C 110.8(2) . . ?
C21C B1C C11C 113.5(2) . . ?
C41C B1C C11C 110.3(2) . . ?
C31C B1C C11C 105.3(2) . . ?
C16C C11C C12C 115.2(3) . . ?
C16C C11C B1C 125.6(2) . . ?
C12C C11C B1C 119.2(2) . . ?
C13C C12C C11C 122.5(3) . . ?
C13C C12C H12C 118.7 . . ?
C11C C12C H12C 118.7 . . ?
C12C C13C C14C 121.0(3) . . ?
C12C C13C C17C 120.2(3) . . ?
C14C C13C C17C 118.8(3) . . ?
C15C C14C C13C 117.7(3) . . ?
C15C C14C H14C 121.1 . . ?
C13C C14C H14C 121.1 . . ?
C14C C15C C16C 120.8(3) . . ?
C14C C15C C18C 119.8(3) . . ?
C16C C15C C18C 119.4(3) . . ?
C11C C16C C15C 122.6(3) . . ?
C11C C16C H16C 118.7 . . ?
C15C C16C H16C 118.7 . . ?
F173 C17C F171 111.2(5) . . ?
F175 C17C F174 111.9(8) . . ?
F177 C17C F179 111.2(5) . . ?
F177 C17C F178 106.8(5) . . ?
F179 C17C F178 106.0(5) . . ?
F173 C17C F172 103.7(5) . . ?
F171 C17C F172 100.2(4) . . ?
F175 C17C F176 99.4(8) . . ?
F174 C17C F176 98.5(7) . . ?
F173 C17C C13C 115.6(5) . . ?
F177 C17C C13C 114.2(5) . . ?
F175 C17C C13C 117.7(7) . . ?
F171 C17C C13C 115.7(4) . . ?
F174 C17C C13C 117.6(6) . . ?
F179 C17C C13C 109.4(5) . . ?
F178 C17C C13C 108.8(5) . . ?
F172 C17C C13C 108.4(4) . . ?
F176 C17C C13C 107.9(6) . . ?
F183 C18C F181 108.7(5) . . ?
F183 C18C F182 106.2(6) . . ?
F181 C18C F182 103.7(5) . . ?
F185 C18C F184 106.4(6) . . ?
F185 C18C F186 104.5(6) . . ?
F184 C18C F186 103.5(5) . . ?
F183 C18C C15C 117.9(7) . . ?
F181 C18C C15C 111.2(5) . . ?
F185 C18C C15C 118.0(7) . . ?
F182 C18C C15C 108.1(6) . . ?
F184 C18C C15C 114.6(6) . . ?
F186 C18C C15C 108.3(6) . . ?
C22C C21C C26C 115.1(2) . . ?
C22C C21C B1C 122.2(2) . . ?
C26C C21C B1C 122.2(2) . . ?
C21C C22C C23C 122.4(3) . . ?
C21C C22C H22C 118.8 . . ?
C23C C22C H22C 118.8 . . ?
C24C C23C C22C 121.2(3) . . ?
C24C C23C C27C 120.5(3) . . ?
C22C C23C C27C 118.3(3) . . ?
C23C C24C C25C 117.7(3) . . ?
C23C C24C H24C 121.1 . . ?
C25C C24C H24C 121.1 . . ?
C24C C25C C26C 120.7(3) . . ?
C24C C25C C28C 118.1(3) . . ?
C26C C25C C28C 121.2(3) . . ?
C25C C26C C21C 122.8(3) . . ?
C25C C26C H26C 118.6 . . ?
C21C C26C H26C 118.6 . . ?
F274 C27C F276 109.8(7) . . ?
F272 C27C F273 107.0(6) . . ?
F272 C27C F271 105.7(7) . . ?
F273 C27C F271 103.2(6) . . ?
F274 C27C F275 106.5(7) . . ?
F276 C27C F275 105.9(6) . . ?
F272 C27C C23C 115.6(7) . . ?
F274 C27C C23C 113.8(9) . . ?
F276 C27C C23C 111.9(7) . . ?
F273 C27C C23C 113.1(7) . . ?
F271 C27C C23C 111.2(7) . . ?
F275 C27C C23C 108.5(6) . . ?
F284 C28C F285 107.9(7) . . ?
F284 C28C F286 105.7(6) . . ?
F285 C28C F286 105.2(7) . . ?
F283 C28C F282 106.7(7) . . ?
F283 C28C F281 106.2(6) . . ?
F282 C28C F281 105.9(7) . . ?
F284 C28C C25C 117.1(7) . . ?
F285 C28C C25C 113.0(9) . . ?
F286 C28C C25C 107.0(7) . . ?
F283 C28C C25C 115.4(8) . . ?
F282 C28C C25C 113.3(8) . . ?
F281 C28C C25C 108.6(6) . . ?
C32C C31C C36C 116.0(3) . . ?
C32C C31C B1C 123.3(2) . . ?
C36C C31C B1C 120.5(2) . . ?
C33C C32C C31C 121.7(3) . . ?
C33C C32C H32C 119.1 . . ?
C31C C32C H32C 119.1 . . ?
C34C C33C C32C 121.1(3) . . ?
C34C C33C C37C 118.6(3) . . ?
C32C C33C C37C 120.3(3) . . ?
C33C C34C C35C 118.2(3) . . ?
C33C C34C H34C 120.9 . . ?
C35C C34C H34C 120.9 . . ?
C34C C35C C36C 120.7(3) . . ?
C34C C35C C38C 119.0(3) . . ?
C36C C35C C38C 120.3(3) . . ?
C35C C36C C31C 122.2(3) . . ?
C35C C36C H36C 118.9 . . ?
C31C C36C H36C 118.9 . . ?
F371 C37C F373 107.9(7) . . ?
F376 C37C F374 107.0(6) . . ?
F376 C37C F375 107.1(6) . . ?
F374 C37C F375 107.2(5) . . ?
F378 C37C F379 105.9(6) . . ?
F371 C37C F372 105.2(6) . . ?
F373 C37C F372 105.0(6) . . ?
F378 C37C F377 104.2(6) . . ?
F379 C37C F377 103.5(6) . . ?
F371 C37C C33C 115.7(6) . . ?
F373 C37C C33C 110.5(8) . . ?
F376 C37C C33C 111.9(7) . . ?
F374 C37C C33C 111.1(6) . . ?
F378 C37C C33C 114.9(7) . . ?
F375 C37C C33C 112.4(7) . . ?
F379 C37C C33C 114.9(7) . . ?
F372 C37C C33C 111.8(7) . . ?
F377 C37C C33C 112.2(6) . . ?
F386 C38C F385 109.3(8) . . ?
F386 C38C F384 106.6(6) . . ?
F385 C38C F384 105.9(7) . . ?
F381 C38C F382 107.1(6) . . ?
F381 C38C F383 106.7(5) . . ?
F382 C38C F383 103.9(5) . . ?
F386 C38C C35C 114.8(8) . . ?
F385 C38C C35C 111.9(11) . . ?
F384 C38C C35C 107.8(6) . . ?
F381 C38C C35C 116.3(5) . . ?
F382 C38C C35C 112.8(7) . . ?
F383 C38C C35C 109.3(5) . . ?
C42C C41C C46C 116.0(3) . . ?
C42C C41C B1C 122.4(2) . . ?
C46C C41C B1C 121.4(3) . . ?
C43C C42C C41C 122.2(3) . . ?
C43C C42C H42C 118.9 . . ?
C41C C42C H42C 118.9 . . ?
C44C C43C C42C 120.4(3) . . ?
C44C C43C C47C 120.3(3) . . ?
C42C C43C C47C 119.3(3) . . ?
C45C C44C C43C 118.3(3) . . ?
C45C C44C H44C 120.9 . . ?
C43C C44C H44C 120.9 . . ?
C44C C45C C46C 121.2(3) . . ?
C44C C45C C48C 120.8(3) . . ?
C46C C45C C48C 118.0(3) . . ?
C45C C46C C41C 121.9(3) . . ?
C45C C46C H46C 119.1 . . ?
C41C C46C H46C 119.1 . . ?
F479 C47C F477 109.0(8) . . ?
F479 C47C F478 107.2(8) . . ?
F477 C47C F478 106.0(8) . . ?
F474 C47C F476 108.3(8) . . ?
F473 C47C F472 108.0(4) . . ?
F474 C47C F475 107.5(7) . . ?
F476 C47C F475 103.8(7) . . ?
F473 C47C F471 103.1(4) . . ?
F472 C47C F471 102.7(4) . . ?
F474 C47C C43C 118.6(8) . . ?
F479 C47C C43C 112.6(10) . . ?
F477 C47C C43C 112.1(10) . . ?
F473 C47C C43C 115.3(4) . . ?
F478 C47C C43C 109.7(10) . . ?
F476 C47C C43C 110.4(10) . . ?
F472 C47C C43C 114.5(5) . . ?
F475 C47C C43C 107.2(7) . . ?
F471 C47C C43C 111.9(4) . . ?
F489 C48C F488 105.2(8) . . ?
F489 C48C F487 105.5(9) . . ?
F488 C48C F487 105.1(8) . . ?
F485 C48C F486 106.9(7) . . ?
F485 C48C F484 105.6(7) . . ?
F486 C48C F484 104.4(7) . . ?
F483 C48C F481 108.6(5) . . ?
F483 C48C F482 106.0(4) . . ?
F481 C48C F482 106.6(4) . . ?
F485 C48C C45C 113.9(7) . . ?
F489 C48C C45C 115.4(12) . . ?
F488 C48C C45C 113.9(9) . . ?
F487 C48C C45C 110.9(9) . . ?
F486 C48C C45C 111.4(7) . . ?
F483 C48C C45C 113.0(4) . . ?
F484 C48C C45C 114.1(8) . . ?
F481 C48C C45C 111.1(4) . . ?
F482 C48C C45C 111.1(4) . . ?

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
C5A N1A N2A C3A -0.2(4) . . . . ?
C1 N1A N2A C3A -172.9(4) . . . . ?
C5A N1A N2A Rh1 -177.2(3) . . . . ?
C1 N1A N2A Rh1 10.1(5) . . . . ?
N1A N2A C3A C4A 1.2(5) . . . . ?
Rh1 N2A C3A C4A 178.0(3) . . . . ?
N2A C3A C4A C5A -1.8(6) . . . . ?
N2A N1A C5A C4A -1.0(6) . . . . ?
C1 N1A C5A C4A 171.3(4) . . . . ?
C3A C4A C5A N1A 1.7(6) . . . . ?
C5A N1A C1 C4A' 134.7(4) . . . . ?
N2A N1A C1 C4A' -53.9(5) . . . . ?
C5A' N1A' N2A' N3A' 0.3(5) . . . . ?
C2' N1A' N2A' N3A' 172.6(6) . . . . ?
C2 N1A' N2A' N3A' -160.1(8) . . . . ?
N1A' N2A' N3A' C4A' -0.6(5) . . . . ?
N1A' N2A' N3A' Rh1 -178.1(3) . . . . ?
N2A' N3A' C4A' C5A' 0.7(5) . . . . ?
Rh1 N3A' C4A' C5A' 178.2(3) . . . . ?
N2A' N3A' C4A' C1 175.9(4) . . . . ?
Rh1 N3A' C4A' C1 -6.6(5) . . . . ?
N1A C1 C4A' N3A' 51.7(5) . . . . ?
N1A C1 C4A' C5A' -134.6(5) . . . . ?
N2A' N1A' C5A' C4A' 0.2(5) . . . . ?
C2' N1A' C5A' C4A' -171.5(6) . . . . ?
C2 N1A' C5A' C4A' 158.5(9) . . . . ?
N3A' C4A' C5A' N1A' -0.5(5) . . . . ?
C1 C4A' C5A' N1A' -174.9(4) . . . . ?
C5A' N1A' C2 C3 166.7(8) . . . . ?
N2A' N1A' C2 C3 -36.4(15) . . . . ?
C2' N1A' C2 C3 65(3) . . . . ?
N1A' C2 C3 C8 96.8(14) . . . . ?
N1A' C2 C3 C4 -88.0(16) . . . . ?
N1A' C2 C3 C2' -66(2) . . . . ?
C8 C3 C4 C5 -1.9(18) . . . . ?
C2' C3 C4 C5 173.3(13) . . . . ?
C2 C3 C4 C5 -177.3(12) . . . . ?
C3 C4 C5 C6 4.1(18) . . . . ?
C4 C5 C6 C7 -4.0(14) . . . . ?
C5 C6 C7 C8 1.8(16) . . . . ?
C6 C7 C8 C3 0.4(17) . . . . ?
C4 C3 C8 C7 -0.4(16) . . . . ?
C2' C3 C8 C7 -171.4(16) . . . . ?
C2 C3 C8 C7 174.9(12) . . . . ?
C8 C3 C2' N1A' 46(2) . . . . ?
C4 C3 C2' N1A' -125.4(10) . . . . ?
C2 C3 C2' N1A' 74(3) . . . . ?
C5A' N1A' C2' C3 -170.5(7) . . . . ?
N2A' N1A' C2' C3 18.6(12) . . . . ?
C2 N1A' C2' C3 -74(3) . . . . ?
C21C B1C C11C C16C -22.5(4) . . . . ?
C41C B1C C11C C16C -138.0(3) . . . . ?
C31C B1C C11C C16C 102.3(3) . . . . ?
C21C B1C C11C C12C 159.6(3) . . . . ?
C41C B1C C11C C12C 44.0(3) . . . . ?
C31C B1C C11C C12C -75.6(3) . . . . ?
C16C C11C C12C C13C 2.3(4) . . . . ?
B1C C11C C12C C13C -179.5(3) . . . . ?
C11C C12C C13C C14C 1.0(5) . . . . ?
C11C C12C C13C C17C 179.9(3) . . . . ?
C12C C13C C14C C15C -2.8(5) . . . . ?
C17C C13C C14C C15C 178.3(3) . . . . ?
C13C C14C C15C C16C 1.2(5) . . . . ?
C13C C14C C15C C18C 179.5(3) . . . . ?
C12C C11C C16C C15C -3.9(4) . . . . ?
B1C C11C C16C C15C 178.1(3) . . . . ?
C14C C15C C16C C11C 2.3(5) . . . . ?
C18C C15C C16C C11C -176.0(3) . . . . ?
C12C C13C C17C F173 137.4(6) . . . . ?
C14C C13C C17C F173 -43.7(6) . . . . ?
C12C C13C C17C F177 -79.3(6) . . . . ?
C14C C13C C17C F177 99.6(6) . . . . ?
C12C C13C C17C F175 -168.7(10) . . . . ?
C14C C13C C17C F175 10.2(10) . . . . ?
C12C C13C C17C F171 4.8(6) . . . . ?
C14C C13C C17C F171 -176.3(5) . . . . ?
C12C C13C C17C F174 -30.1(9) . . . . ?
C14C C13C C17C F174 148.8(8) . . . . ?
C12C C13C C17C F179 46.0(7) . . . . ?
C14C C13C C17C F179 -135.0(6) . . . . ?
C12C C13C C17C F178 161.4(5) . . . . ?
C14C C13C C17C F178 -19.7(6) . . . . ?
C12C C13C C17C F172 -106.7(4) . . . . ?
C14C C13C C17C F172 72.2(5) . . . . ?
C12C C13C C17C F176 80.0(7) . . . . ?
C14C C13C C17C F176 -101.1(7) . . . . ?
C14C C15C C18C F183 -109.7(7) . . . . ?
C16C C15C C18C F183 68.6(7) . . . . ?
C14C C15C C18C F181 16.8(6) . . . . ?
C16C C15C C18C F181 -164.9(5) . . . . ?
C14C C15C C18C F185 113.5(7) . . . . ?
C16C C15C C18C F185 -68.2(7) . . . . ?
C14C C15C C18C F182 130.0(6) . . . . ?
C16C C15C C18C F182 -51.7(6) . . . . ?
C14C C15C C18C F184 -13.1(6) . . . . ?
C16C C15C C18C F184 165.2(5) . . . . ?
C14C C15C C18C F186 -128.1(6) . . . . ?
C16C C15C C18C F186 50.2(6) . . . . ?
C41C B1C C21C C22C 86.6(3) . . . . ?
C31C B1C C21C C22C -153.1(3) . . . . ?
C11C B1C C21C C22C -32.9(4) . . . . ?
C41C B1C C21C C26C -84.7(3) . . . . ?
C31C B1C C21C C26C 35.5(4) . . . . ?
C11C B1C C21C C26C 155.8(3) . . . . ?
C26C C21C C22C C23C -3.2(5) . . . . ?
B1C C21C C22C C23C -175.1(3) . . . . ?
C21C C22C C23C C24C 2.5(5) . . . . ?
C21C C22C C23C C27C -176.6(3) . . . . ?
C22C C23C C24C C25C 0.3(5) . . . . ?
C27C C23C C24C C25C 179.3(3) . . . . ?
C23C C24C C25C C26C -2.2(5) . . . . ?
C23C C24C C25C C28C 179.3(3) . . . . ?
C24C C25C C26C C21C 1.4(5) . . . . ?
C28C C25C C26C C21C 179.9(3) . . . . ?
C22C C21C C26C C25C 1.3(4) . . . . ?
B1C C21C C26C C25C 173.2(3) . . . . ?
C24C C23C C27C F272 -107.7(7) . . . . ?
C22C C23C C27C F272 71.4(7) . . . . ?
C24C C23C C27C F274 109.6(6) . . . . ?
C22C C23C C27C F274 -71.4(6) . . . . ?
C24C C23C C27C F276 -15.6(7) . . . . ?
C22C C23C C27C F276 163.4(6) . . . . ?
C24C C23C C27C F273 16.2(7) . . . . ?
C22C C23C C27C F273 -164.8(6) . . . . ?
C24C C23C C27C F271 131.8(6) . . . . ?
C22C C23C C27C F271 -49.2(6) . . . . ?
C24C C23C C27C F275 -132.1(6) . . . . ?
C22C C23C C27C F275 47.0(7) . . . . ?
C24C C25C C28C F284 -24.6(8) . . . . ?
C26C C25C C28C F284 156.9(7) . . . . ?
C24C C25C C28C F285 -150.9(7) . . . . ?
C26C C25C C28C F285 30.6(8) . . . . ?
C24C C25C C28C F286 93.7(6) . . . . ?
C26C C25C C28C F286 -84.8(6) . . . . ?
C24C C25C C28C F283 71.4(6) . . . . ?
C26C C25C C28C F283 -107.1(5) . . . . ?
C24C C25C C28C F282 -165.1(7) . . . . ?
C26C C25C C28C F282 16.4(8) . . . . ?
C24C C25C C28C F281 -47.7(6) . . . . ?
C26C C25C C28C F281 133.8(6) . . . . ?
C21C B1C C31C C32C 33.6(4) . . . . ?
C41C B1C C31C C32C 149.5(3) . . . . ?
C11C B1C C31C C32C -91.2(3) . . . . ?
C21C B1C C31C C36C -152.4(3) . . . . ?
C41C B1C C31C C36C -36.4(3) . . . . ?
C11C B1C C31C C36C 82.9(3) . . . . ?
C36C C31C C32C C33C 1.3(4) . . . . ?
B1C C31C C32C C33C 175.6(3) . . . . ?
C31C C32C C33C C34C -1.2(4) . . . . ?
C31C C32C C33C C37C 179.8(3) . . . . ?
C32C C33C C34C C35C 0.1(4) . . . . ?
C37C C33C C34C C35C 179.1(3) . . . . ?
C33C C34C C35C C36C 0.8(4) . . . . ?
C33C C34C C35C C38C -179.0(3) . . . . ?
C34C C35C C36C C31C -0.8(4) . . . . ?
C38C C35C C36C C31C 179.1(3) . . . . ?
C32C C31C C36C C35C -0.3(4) . . . . ?
B1C C31C C36C C35C -174.8(3) . . . . ?
C34C C33C C37C F371 127.2(5) . . . . ?
C32C C33C C37C F371 -53.8(6) . . . . ?
C34C C33C C37C F373 -109.8(5) . . . . ?
C32C C33C C37C F373 69.2(6) . . . . ?
C34C C33C C37C F376 -87.9(5) . . . . ?
C32C C33C C37C F376 91.1(5) . . . . ?
C34C C33C C37C F374 152.7(5) . . . . ?
C32C C33C C37C F374 -28.3(6) . . . . ?
C34C C33C C37C F378 71.0(8) . . . . ?
C32C C33C C37C F378 -110.0(8) . . . . ?
C34C C33C C37C F375 32.5(6) . . . . ?
C32C C33C C37C F375 -148.4(5) . . . . ?
C34C C33C C37C F379 -52.3(8) . . . . ?
C32C C33C C37C F379 126.7(7) . . . . ?
C34C C33C C37C F372 6.8(5) . . . . ?
C32C C33C C37C F372 -174.2(5) . . . . ?
C34C C33C C37C F377 -170.1(7) . . . . ?
C32C C33C C37C F377 8.9(8) . . . . ?
C34C C35C C38C F386 -87.1(6) . . . . ?
C36C C35C C38C F386 93.0(6) . . . . ?
C34C C35C C38C F385 38.3(7) . . . . ?
C36C C35C C38C F385 -141.6(6) . . . . ?
C34C C35C C38C F384 154.3(6) . . . . ?
C36C C35C C38C F384 -25.6(6) . . . . ?
C34C C35C C38C F381 178.7(5) . . . . ?
C36C C35C C38C F381 -1.2(6) . . . . ?
C34C C35C C38C F382 54.5(5) . . . . ?
C36C C35C C38C F382 -125.4(5) . . . . ?
C34C C35C C38C F383 -60.5(5) . . . . ?
C36C C35C C38C F383 119.6(4) . . . . ?
C21C B1C C41C C42C 85.2(3) . . . . ?
C31C B1C C41C C42C -36.8(3) . . . . ?
C11C B1C C41C C42C -153.1(3) . . . . ?
C21C B1C C41C C46C -90.2(3) . . . . ?
C31C B1C C41C C46C 147.8(3) . . . . ?
C11C B1C C41C C46C 31.5(3) . . . . ?
C46C C41C C42C C43C -1.1(4) . . . . ?
B1C C41C C42C C43C -176.8(3) . . . . ?
C41C C42C C43C C44C 0.2(5) . . . . ?
C41C C42C C43C C47C 179.3(3) . . . . ?
C42C C43C C44C C45C 0.5(5) . . . . ?
C47C C43C C44C C45C -178.7(3) . . . . ?
C43C C44C C45C C46C -0.1(5) . . . . ?
C43C C44C C45C C48C -178.5(3) . . . . ?
C44C C45C C46C C41C -1.0(5) . . . . ?
C48C C45C C46C C41C 177.5(3) . . . . ?
C42C C41C C46C C45C 1.5(4) . . . . ?
B1C C41C C46C C45C 177.2(3) . . . . ?
C44C C43C C47C F474 -173.8(9) . . . . ?
C42C C43C C47C F474 7.1(9) . . . . ?
C44C C43C C47C F479 8.3(9) . . . . ?
C42C C43C C47C F479 -170.8(8) . . . . ?
C44C C43C C47C F477 -115.0(7) . . . . ?
C42C C43C C47C F477 65.9(8) . . . . ?
C44C C43C C47C F473 -23.1(5) . . . . ?
C42C C43C C47C F473 157.8(4) . . . . ?
C44C C43C C47C F478 127.6(8) . . . . ?
C42C C43C C47C F478 -51.6(8) . . . . ?
C44C C43C C47C F476 -47.9(8) . . . . ?
C42C C43C C47C F476 132.9(7) . . . . ?
C44C C43C C47C F472 103.2(5) . . . . ?
C42C C43C C47C F472 -75.9(5) . . . . ?
C44C C43C C47C F475 64.5(7) . . . . ?
C42C C43C C47C F475 -114.6(7) . . . . ?
C44C C43C C47C F471 -140.4(4) . . . . ?
C42C C43C C47C F471 40.5(4) . . . . ?
C44C C45C C48C F485 -80.2(8) . . . . ?
C46C C45C C48C F485 101.3(8) . . . . ?
C44C C45C C48C F489 -18.7(10) . . . . ?
C46C C45C C48C F489 162.8(9) . . . . ?
C44C C45C C48C F488 -140.5(9) . . . . ?
C46C C45C C48C F488 40.9(9) . . . . ?
C44C C45C C48C F487 101.1(9) . . . . ?
C46C C45C C48C F487 -77.4(9) . . . . ?
C44C C45C C48C F486 40.7(7) . . . . ?
C46C C45C C48C F486 -137.8(7) . . . . ?
C44C C45C C48C F483 7.5(5) . . . . ?
C46C C45C C48C F483 -171.0(4) . . . . ?
C44C C45C C48C F484 158.5(7) . . . . ?
C46C C45C C48C F484 -20.0(7) . . . . ?
C44C C45C C48C F481 129.9(4) . . . . ?
C46C C45C C48C F481 -48.6(5) . . . . ?
C44C C45C C48C F482 -111.5(4) . . . . ?
C46C C45C C48C F482 69.9(4) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 966299'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_khuong1c_Complex2c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H44 B2 F48 N10 O4 Rh2'
_chemical_formula_weight         2444.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.054(3)
_cell_length_b                   13.837(3)
_cell_length_c                   15.174(3)
_cell_angle_alpha                69.18(3)
_cell_angle_beta                 73.80(3)
_cell_angle_gamma                64.55(3)
_cell_volume                     2287.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.5

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1206
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Synchrotron BM'
_diffrn_radiation_monochromator  Si<111>
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28387
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7450
_reflns_number_gt                7042
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BLU-ICE (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The alert at level A 
 '_diffrn_measured_fraction_theta_full Low .......      0.926' appears as
 the one circle geometry at synchrotron beam line station leaves blind 
 regions, particularly for the lower symmetry space groups such as this  (triclinic) one.      
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0421P)²+4.2924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7450
_refine_ls_number_parameters     733
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.81346(2) 0.546214(18) 0.551194(15) 0.02453(8) Uani 1 1 d . . .
N1A N 0.7252(2) 0.4524(2) 0.65516(17) 0.0288(5) Uani 1 1 d . . .
N2A N 0.6663(2) 0.4786(2) 0.73825(17) 0.0287(5) Uani 1 1 d . . .
C3A C 0.6252(3) 0.3996(3) 0.7959(2) 0.0327(7) Uani 1 1 d . . .
H3A H 0.5828 0.3993 0.8564 0.039 Uiso 1 1 calc R . .
C4A C 0.6567(3) 0.3202(3) 0.7502(2) 0.0358(7) Uani 1 1 d . . .
H4A H 0.6402 0.2558 0.7726 0.043 Uiso 1 1 calc R . .
C5A C 0.7188(3) 0.3557(3) 0.6629(2) 0.0329(7) Uani 1 1 d . . .
H5A H 0.7514 0.3175 0.6163 0.040 Uiso 1 1 calc R . .
C1 C 0.6547(3) 0.5810(3) 0.7541(2) 0.0318(7) Uani 1 1 d . . .
H1A H 0.6130 0.5853 0.8173 0.038 Uiso 1 1 calc R . .
H1B H 0.6115 0.6445 0.7078 0.038 Uiso 1 1 calc R . .
N1A' N 0.9297(2) 0.5827(2) 0.76046(16) 0.0302(6) Uani 1 1 d . . .
N2A' N 0.9460(2) 0.5695(2) 0.67379(16) 0.0295(6) Uani 1 1 d . . .
N3A' N 0.8478(2) 0.5708(2) 0.66477(16) 0.0268(5) Uani 1 1 d . . .
C4A' C 0.7705(3) 0.5837(2) 0.7449(2) 0.0278(6) Uani 1 1 d . . .
C5A' C 0.8229(3) 0.5919(3) 0.8066(2) 0.0301(7) Uani 1 1 d . . .
H5A' H 0.7917 0.6019 0.8672 0.036 Uiso 1 1 calc R . .
C2 C 1.0246(3) 0.5852(3) 0.7944(2) 0.0394(8) Uani 1 1 d . . .
H2A H 1.0215 0.6610 0.7759 0.047 Uiso 1 1 calc R . .
H2B H 1.0978 0.5405 0.7653 0.047 Uiso 1 1 calc R . .
C3 C 1.0138(3) 0.5403(3) 0.9015(2) 0.0279(6) Uani 1 1 d . . .
C4 C 0.9638(3) 0.6126(3) 0.9578(2) 0.0334(7) Uani 1 1 d . . .
H4 H 0.9393 0.6889 0.9295 0.040 Uiso 1 1 calc R . .
C5 C 1.0504(3) 0.4272(3) 0.9433(2) 0.0320(7) Uani 1 1 d . . .
H5 H 1.0843 0.3778 0.9056 0.038 Uiso 1 1 calc R . .
C1B C 0.7746(3) 0.5225(2) 0.4531(2) 0.0280(6) Uani 1 1 d . . .
O1B O 0.7498(2) 0.50913(18) 0.39385(15) 0.0344(5) Uani 1 1 d . . .
C2B C 0.8909(3) 0.6329(3) 0.4585(2) 0.0288(6) Uani 1 1 d . . .
O2B O 0.9350(2) 0.68680(19) 0.40117(15) 0.0367(5) Uani 1 1 d . . .
B1 B 0.2000(3) 0.9489(3) 0.7321(2) 0.0202(6) Uani 1 1 d . . .
C11D C 0.2920(2) 0.9698(2) 0.77183(17) 0.0187(5) Uani 1 1 d . . .
C12D C 0.3634(2) 0.8869(2) 0.83729(18) 0.0204(5) Uani 1 1 d . . .
H12D H 0.3646 0.8149 0.8547 0.025 Uiso 1 1 calc R . .
C13D C 0.4325(2) 0.9084(2) 0.87715(18) 0.0217(6) Uani 1 1 d . A .
C14D C 0.4337(2) 1.0140(2) 0.85420(19) 0.0238(6) Uani 1 1 d . . .
H14D H 0.4791 1.0285 0.8817 0.029 Uiso 1 1 calc R . .
C15D C 0.3646(2) 1.0975(2) 0.78869(19) 0.0234(6) Uani 1 1 d . . .
C16D C 0.2966(2) 1.0756(2) 0.74791(18) 0.0214(6) Uani 1 1 d . . .
H16D H 0.2527 1.1332 0.7032 0.026 Uiso 1 1 calc R . .
C17D C 0.5072(2) 0.8138(2) 0.94567(18) 0.0266(6) Uani 1 1 d DU . .
C18D C 0.3626(3) 1.2137(3) 0.7596(2) 0.0310(7) Uani 1 1 d . . .
F171 F 0.5968(8) 0.7439(10) 0.9038(9) 0.053(3) Uani 0.40 1 d PDU A 1
F173 F 0.5461(7) 0.8526(8) 0.9944(7) 0.043(2) Uani 0.40 1 d PDU A 1
F172 F 0.4471(11) 0.7550(10) 1.0115(6) 0.035(2) Uani 0.40 1 d PDU A 1
F174 F 0.5670(7) 0.7249(8) 0.9115(7) 0.0388(19) Uani 0.45 1 d PDU A 2
F175 F 0.4493(9) 0.7759(9) 1.0290(5) 0.0270(17) Uani 0.45 1 d PDU A 2
F176 F 0.5860(6) 0.8347(8) 0.9686(7) 0.043(2) Uani 0.45 1 d PDU A 2
F177 F 0.5082(13) 0.7153(9) 0.9487(10) 0.041(3) Uiso 0.15 1 d PDU A 3
F178 F 0.4700(12) 0.8227(12) 1.0342(8) 0.044(3) Uiso 0.15 1 d PDU A 3
F179 F 0.6170(10) 0.8026(13) 0.9264(11) 0.042(3) Uiso 0.15 1 d PDU A 3
F181 F 0.3960(2) 1.24854(17) 0.66697(15) 0.0574(6) Uani 1 1 d . . .
F182 F 0.4282(3) 1.2264(2) 0.8034(2) 0.0814(10) Uani 1 1 d . . .
F183 F 0.2571(2) 1.28760(18) 0.77482(19) 0.0626(7) Uani 1 1 d . . .
C21D C 0.1848(2) 1.0251(2) 0.62153(18) 0.0203(5) Uani 1 1 d . . .
C22D C 0.2785(2) 1.0400(2) 0.55403(19) 0.0227(6) Uani 1 1 d . . .
H22D H 0.3495 1.0125 0.5738 0.027 Uiso 1 1 calc R . .
C23D C 0.2690(2) 1.0949(2) 0.45794(19) 0.0233(6) Uani 1 1 d . . .
C24D C 0.1643(2) 1.1378(2) 0.42588(19) 0.0228(6) Uani 1 1 d . . .
H24D H 0.1577 1.1736 0.3618 0.027 Uiso 1 1 calc R . .
C25D C 0.0701(2) 1.1260(2) 0.49201(19) 0.0216(6) Uani 1 1 d . . .
C26D C 0.0801(2) 1.0711(2) 0.58753(18) 0.0200(5) Uani 1 1 d . . .
H26D H 0.0151 1.0648 0.6302 0.024 Uiso 1 1 calc R . .
C27D C 0.3747(3) 1.1023(3) 0.3902(2) 0.0296(7) Uani 1 1 d . . .
C28D C -0.0448(3) 1.1751(2) 0.4600(2) 0.0258(6) Uani 1 1 d . . .
F271 F 0.42328(17) 1.15696(18) 0.41270(14) 0.0439(5) Uani 1 1 d . . .
F272 F 0.45556(16) 1.00211(17) 0.38932(14) 0.0419(5) Uani 1 1 d . . .
F273 F 0.35534(16) 1.15554(18) 0.30002(12) 0.0441(5) Uani 1 1 d . . .
F282 F -0.11654(15) 1.12488(15) 0.51550(12) 0.0344(4) Uani 1 1 d . . .
F281 F -0.09839(16) 1.28289(15) 0.45841(16) 0.0443(5) Uani 1 1 d . . .
F283 F -0.03684(17) 1.17107(19) 0.37137(13) 0.0446(5) Uani 1 1 d . . .
C31D C 0.2488(2) 0.8171(2) 0.73481(18) 0.0199(5) Uani 1 1 d . . .
C32D C 0.3107(2) 0.7783(2) 0.65451(19) 0.0224(6) Uani 1 1 d . . .
H32D H 0.3173 0.8297 0.5959 0.027 Uiso 1 1 calc R . .
C33D C 0.3625(2) 0.6656(2) 0.6598(2) 0.0241(6) Uani 1 1 d . . .
C34D C 0.3564(2) 0.5856(2) 0.7450(2) 0.0249(6) Uani 1 1 d . . .
H34D H 0.3912 0.5103 0.7482 0.030 Uiso 1 1 calc R . .
C35D C 0.2962(2) 0.6217(2) 0.82609(19) 0.0227(6) Uani 1 1 d . . .
C36D C 0.2423(2) 0.7344(2) 0.82014(19) 0.0211(6) Uani 1 1 d . . .
H36D H 0.2001 0.7559 0.8751 0.025 Uiso 1 1 calc R . .
C37D C 0.4304(3) 0.6320(3) 0.5708(2) 0.0324(7) Uani 1 1 d . . .
C38D C 0.3005(3) 0.5371(2) 0.9208(2) 0.0281(6) Uani 1 1 d . . .
F371 F 0.36798(17) 0.67141(17) 0.50157(12) 0.0415(5) Uani 1 1 d . . .
F372 F 0.4785(2) 0.52119(16) 0.58648(14) 0.0487(5) Uani 1 1 d . . .
F373 F 0.51765(17) 0.6682(2) 0.53609(14) 0.0487(5) Uani 1 1 d . . .
F381 F 0.31339(18) 0.43780(15) 0.91593(13) 0.0403(5) Uani 1 1 d . . .
F382 F 0.39016(17) 0.51890(17) 0.96062(13) 0.0410(5) Uani 1 1 d . . .
F383 F 0.20759(16) 0.56716(15) 0.98485(12) 0.0360(4) Uani 1 1 d . . .
C41D C 0.0741(2) 0.9878(2) 0.79839(17) 0.0198(5) Uani 1 1 d . . .
C42D C -0.0081(2) 0.9426(2) 0.81229(19) 0.0235(6) Uani 1 1 d . . .
H42D H 0.0119 0.8815 0.7898 0.028 Uiso 1 1 calc R . .
C43D C -0.1189(2) 0.9858(2) 0.8586(2) 0.0257(6) Uani 1 1 d . . .
C44D C -0.1532(2) 1.0770(2) 0.8935(2) 0.0268(6) Uani 1 1 d . . .
H44D H -0.2272 1.1058 0.9248 0.032 Uiso 1 1 calc R . .
C45D C -0.0733(2) 1.1232(2) 0.88009(18) 0.0231(6) Uani 1 1 d . . .
C46D C 0.0380(2) 1.0792(2) 0.83455(18) 0.0215(6) Uani 1 1 d . . .
H46D H 0.0901 1.1116 0.8279 0.026 Uiso 1 1 calc R . .
C47D C -0.2056(3) 0.9362(3) 0.8735(3) 0.0381(8) Uani 1 1 d . . .
C48D C -0.1056(3) 1.2256(3) 0.9100(2) 0.0296(6) Uani 1 1 d . . .
F471 F -0.2198(2) 0.8723(2) 0.96372(16) 0.0567(6) Uani 1 1 d . . .
F472 F -0.30964(18) 1.01315(19) 0.8591(3) 0.0775(9) Uani 1 1 d . . .
F473 F -0.17767(16) 0.86940(17) 0.81730(14) 0.0406(5) Uani 1 1 d . . .
F481 F -0.21302(15) 1.25808(17) 0.95610(13) 0.0383(4) Uani 1 1 d . . .
F482 F -0.03697(16) 1.21248(16) 0.96844(13) 0.0376(4) Uani 1 1 d . . .
F483 F -0.09909(18) 1.31299(15) 0.83531(13) 0.0411(5) 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 C1B 1.868(3) . ?
Rh1 C2B 1.868(3) . ?
Rh1 N3A' 2.066(2) . ?
Rh1 N1A 2.077(3) . ?
N1A C5A 1.338(4) . ?
N1A N2A 1.363(4) . ?
N2A C3A 1.346(4) . ?
N2A C1 1.457(4) . ?
C3A C4A 1.362(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.390(5) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C1 C4A' 1.494(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1A' N2A' 1.338(3) . ?
N1A' C5A' 1.348(4) . ?
N1A' C2 1.485(4) . ?
N2A' N3A' 1.319(3) . ?
N3A' C4A' 1.358(4) . ?
C4A' C5A' 1.362(4) . ?
C5A' H5A' 0.9300 . ?
C2 C3 1.508(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.376(5) . ?
C3 C5 1.379(4) . ?
C4 C5 1.391(4) 2_767 ?
C4 H4 0.9300 . ?
C5 C4 1.391(4) 2_767 ?
C5 H5 0.9300 . ?
C1B O1B 1.132(4) . ?
C2B O2B 1.128(4) . ?
B1 C31D 1.641(4) . ?
B1 C41D 1.644(4) . ?
B1 C21D 1.647(4) . ?
B1 C11D 1.649(4) . ?
C11D C12D 1.400(4) . ?
C11D C16D 1.401(4) . ?
C12D C13D 1.390(4) . ?
C12D H12D 0.9300 . ?
C13D C14D 1.383(4) . ?
C13D C17D 1.499(4) . ?
C14D C15D 1.387(4) . ?
C14D H14D 0.9300 . ?
C15D C16D 1.390(4) . ?
C15D C18D 1.499(4) . ?
C16D H16D 0.9300 . ?
C17D F171 1.325(8) . ?
C17D F178 1.326(10) . ?
C17D F179 1.330(11) . ?
C17D F175 1.334(7) . ?
C17D F174 1.339(7) . ?
C17D F176 1.338(7) . ?
C17D F177 1.342(10) . ?
C17D F172 1.344(8) . ?
C17D F173 1.349(8) . ?
C18D F182 1.318(4) . ?
C18D F181 1.325(4) . ?
C18D F183 1.332(4) . ?
C21D C26D 1.397(4) . ?
C21D C22D 1.397(4) . ?
C22D C23D 1.396(4) . ?
C22D H22D 0.9300 . ?
C23D C24D 1.387(4) . ?
C23D C27D 1.493(4) . ?
C24D C25D 1.384(4) . ?
C24D H24D 0.9300 . ?
C25D C26D 1.390(4) . ?
C25D C28D 1.497(4) . ?
C26D H26D 0.9300 . ?
C27D F272 1.335(4) . ?
C27D F273 1.340(3) . ?
C27D F271 1.345(4) . ?
C28D F282 1.332(3) . ?
C28D F283 1.339(3) . ?
C28D F281 1.342(4) . ?
C31D C36D 1.401(4) . ?
C31D C32D 1.403(4) . ?
C32D C33D 1.390(4) . ?
C32D H32D 0.9300 . ?
C33D C34D 1.379(4) . ?
C33D C37D 1.500(4) . ?
C34D C35D 1.393(4) . ?
C34D H34D 0.9300 . ?
C35D C36D 1.389(4) . ?
C35D C38D 1.494(4) . ?
C36D H36D 0.9300 . ?
C37D F371 1.325(4) . ?
C37D F373 1.339(4) . ?
C37D F372 1.342(4) . ?
C38D F383 1.336(4) . ?
C38D F381 1.337(3) . ?
C38D F382 1.354(3) . ?
C41D C42D 1.394(4) . ?
C41D C46D 1.400(4) . ?
C42D C43D 1.390(4) . ?
C42D H42D 0.9300 . ?
C43D C44D 1.390(4) . ?
C43D C47D 1.488(4) . ?
C44D C45D 1.378(4) . ?
C44D H44D 0.9300 . ?
C45D C46D 1.392(4) . ?
C45D C48D 1.493(4) . ?
C46D H46D 0.9300 . ?
C47D F472 1.336(4) . ?
C47D F473 1.347(4) . ?
C47D F471 1.352(4) . ?
C48D F481 1.339(4) . ?
C48D F482 1.346(3) . ?
C48D F483 1.347(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
C1B Rh1 C2B 88.50(13) . . ?
C1B Rh1 N3A' 176.58(12) . . ?
C2B Rh1 N3A' 94.58(11) . . ?
C1B Rh1 N1A 91.99(11) . . ?
C2B Rh1 N1A 178.93(12) . . ?
N3A' Rh1 N1A 84.91(10) . . ?
C5A N1A N2A 105.4(2) . . ?
C5A N1A Rh1 131.7(2) . . ?
N2A N1A Rh1 122.72(19) . . ?
C3A N2A N1A 110.5(3) . . ?
C3A N2A C1 129.1(3) . . ?
N1A N2A C1 120.3(2) . . ?
N2A C3A C4A 108.0(3) . . ?
N2A C3A H3A 126.0 . . ?
C4A C3A H3A 126.0 . . ?
C3A C4A C5A 105.4(3) . . ?
C3A C4A H4A 127.3 . . ?
C5A C4A H4A 127.3 . . ?
N1A C5A C4A 110.7(3) . . ?
N1A C5A H5A 124.7 . . ?
C4A C5A H5A 124.7 . . ?
N2A C1 C4A' 110.1(3) . . ?
N2A C1 H1A 109.6 . . ?
C4A' C1 H1A 109.6 . . ?
N2A C1 H1B 109.6 . . ?
C4A' C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
N2A' N1A' C5A' 111.8(2) . . ?
N2A' N1A' C2 119.8(3) . . ?
C5A' N1A' C2 128.3(3) . . ?
N3A' N2A' N1A' 105.4(2) . . ?
N2A' N3A' C4A' 110.5(2) . . ?
N2A' N3A' Rh1 126.7(2) . . ?
C4A' N3A' Rh1 122.66(19) . . ?
N3A' C4A' C5A' 107.2(3) . . ?
N3A' C4A' C1 120.5(3) . . ?
C5A' C4A' C1 132.2(3) . . ?
N1A' C5A' C4A' 105.0(3) . . ?
N1A' C5A' H5A' 127.5 . . ?
C4A' C5A' H5A' 127.5 . . ?
N1A' C2 C3 109.7(2) . . ?
N1A' C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1A' C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C5 119.8(3) . . ?
C4 C3 C2 119.8(3) . . ?
C5 C3 C2 120.3(3) . . ?
C3 C4 C5 120.7(3) . 2_767 ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 2_767 . ?
C3 C5 C4 119.5(3) . 2_767 ?
C3 C5 H5 120.3 . . ?
C4 C5 H5 120.3 2_767 . ?
O1B C1B Rh1 179.2(3) . . ?
O2B C2B Rh1 178.0(3) . . ?
C31D B1 C41D 112.6(2) . . ?
C31D B1 C21D 108.9(2) . . ?
C41D B1 C21D 107.5(2) . . ?
C31D B1 C11D 108.6(2) . . ?
C41D B1 C11D 108.4(2) . . ?
C21D B1 C11D 110.8(2) . . ?
C12D C11D C16D 115.3(2) . . ?
C12D C11D B1 123.0(2) . . ?
C16D C11D B1 121.5(2) . . ?
C13D C12D C11D 122.4(2) . . ?
C13D C12D H12D 118.8 . . ?
C11D C12D H12D 118.8 . . ?
C14D C13D C12D 121.3(2) . . ?
C14D C13D C17D 120.3(2) . . ?
C12D C13D C17D 118.5(2) . . ?
C13D C14D C15D 117.5(2) . . ?
C13D C14D H14D 121.3 . . ?
C15D C14D H14D 121.3 . . ?
C14D C15D C16D 121.2(3) . . ?
C14D C15D C18D 120.4(3) . . ?
C16D C15D C18D 118.4(3) . . ?
C15D C16D C11D 122.3(2) . . ?
C15D C16D H16D 118.8 . . ?
C11D C16D H16D 118.8 . . ?
F171 C17D F178 135.0(9) . . ?
F171 C17D F179 50.4(7) . . ?
F178 C17D F179 106.8(6) . . ?
F171 C17D F175 120.6(8) . . ?
F178 C17D F175 36.5(6) . . ?
F179 C17D F175 127.9(8) . . ?
F171 C17D F174 22.7(6) . . ?
F178 C17D F174 131.5(8) . . ?
F179 C17D F174 72.5(6) . . ?
F175 C17D F174 104.6(5) . . ?
F171 C17D F176 84.7(6) . . ?
F178 C17D F176 74.0(6) . . ?
F179 C17D F176 35.9(6) . . ?
F175 C17D F176 104.9(5) . . ?
F174 C17D F176 104.9(5) . . ?
F171 C17D F177 58.9(7) . . ?
F178 C17D F177 105.6(6) . . ?
F179 C17D F177 105.2(6) . . ?
F175 C17D F177 71.3(6) . . ?
F174 C17D F177 36.8(6) . . ?
F176 C17D F177 128.4(7) . . ?
F171 C17D F172 107.7(6) . . ?
F178 C17D F172 56.8(7) . . ?
F179 C17D F172 134.1(9) . . ?
F175 C17D F172 20.2(5) . . ?
F174 C17D F172 88.2(7) . . ?
F176 C17D F172 121.4(6) . . ?
F177 C17D F172 52.6(7) . . ?
F171 C17D F173 108.3(5) . . ?
F178 C17D F173 51.8(7) . . ?
F179 C17D F173 60.5(7) . . ?
F175 C17D F173 86.5(5) . . ?
F174 C17D F173 126.4(6) . . ?
F176 C17D F173 24.7(5) . . ?
F177 C17D F173 137.1(8) . . ?
F172 C17D F173 106.0(5) . . ?
F171 C17D C13D 113.4(6) . . ?
F178 C17D C13D 111.6(7) . . ?
F179 C17D C13D 114.9(7) . . ?
F175 C17D C13D 114.0(6) . . ?
F174 C17D C13D 111.9(5) . . ?
F176 C17D C13D 115.6(5) . . ?
F177 C17D C13D 112.1(6) . . ?
F172 C17D C13D 110.8(6) . . ?
F173 C17D C13D 110.3(5) . . ?
F182 C18D F181 106.4(3) . . ?
F182 C18D F183 107.2(3) . . ?
F181 C18D F183 104.1(3) . . ?
F182 C18D C15D 113.8(3) . . ?
F181 C18D C15D 112.4(3) . . ?
F183 C18D C15D 112.3(3) . . ?
C26D C21D C22D 115.9(2) . . ?
C26D C21D B1 122.2(2) . . ?
C22D C21D B1 121.7(2) . . ?
C23D C22D C21D 122.2(2) . . ?
C23D C22D H22D 118.9 . . ?
C21D C22D H22D 118.9 . . ?
C24D C23D C22D 120.6(3) . . ?
C24D C23D C27D 120.9(2) . . ?
C22D C23D C27D 118.5(2) . . ?
C25D C24D C23D 118.0(2) . . ?
C25D C24D H24D 121.0 . . ?
C23D C24D H24D 121.0 . . ?
C24D C25D C26D 121.1(2) . . ?
C24D C25D C28D 119.2(2) . . ?
C26D C25D C28D 119.8(2) . . ?
C25D C26D C21D 122.1(3) . . ?
C25D C26D H26D 118.9 . . ?
C21D C26D H26D 118.9 . . ?
F272 C27D F273 106.8(2) . . ?
F272 C27D F271 105.9(2) . . ?
F273 C27D F271 106.0(2) . . ?
F272 C27D C23D 112.1(2) . . ?
F273 C27D C23D 113.1(2) . . ?
F271 C27D C23D 112.4(3) . . ?
F282 C28D F283 106.5(2) . . ?
F282 C28D F281 106.2(2) . . ?
F283 C28D F281 105.9(2) . . ?
F282 C28D C25D 113.5(2) . . ?
F283 C28D C25D 112.2(3) . . ?
F281 C28D C25D 112.0(2) . . ?
C36D C31D C32D 115.3(2) . . ?
C36D C31D B1 121.8(2) . . ?
C32D C31D B1 122.5(2) . . ?
C33D C32D C31D 122.1(3) . . ?
C33D C32D H32D 118.9 . . ?
C31D C32D H32D 118.9 . . ?
C34D C33D C32D 121.5(3) . . ?
C34D C33D C37D 120.2(3) . . ?
C32D C33D C37D 118.2(3) . . ?
C33D C34D C35D 117.7(3) . . ?
C33D C34D H34D 121.2 . . ?
C35D C34D H34D 121.2 . . ?
C36D C35D C34D 120.7(3) . . ?
C36D C35D C38D 120.5(3) . . ?
C34D C35D C38D 118.6(3) . . ?
C35D C36D C31D 122.7(3) . . ?
C35D C36D H36D 118.7 . . ?
C31D C36D H36D 118.7 . . ?
F371 C37D F373 106.8(3) . . ?
F371 C37D F372 107.4(2) . . ?
F373 C37D F372 105.5(3) . . ?
F371 C37D C33D 112.9(3) . . ?
F373 C37D C33D 111.6(3) . . ?
F372 C37D C33D 112.1(3) . . ?
F383 C38D F381 106.8(2) . . ?
F383 C38D F382 105.4(2) . . ?
F381 C38D F382 105.9(2) . . ?
F383 C38D C35D 113.6(2) . . ?
F381 C38D C35D 113.3(2) . . ?
F382 C38D C35D 111.2(2) . . ?
C42D C41D C46D 115.7(3) . . ?
C42D C41D B1 123.1(2) . . ?
C46D C41D B1 120.8(2) . . ?
C43D C42D C41D 122.2(3) . . ?
C43D C42D H42D 118.9 . . ?
C41D C42D H42D 118.9 . . ?
C42D C43D C44D 121.2(3) . . ?
C42D C43D C47D 121.6(3) . . ?
C44D C43D C47D 117.2(3) . . ?
C45D C44D C43D 117.5(3) . . ?
C45D C44D H44D 121.3 . . ?
C43D C44D H44D 121.3 . . ?
C44D C45D C46D 121.3(3) . . ?
C44D C45D C48D 120.6(3) . . ?
C46D C45D C48D 118.0(3) . . ?
C45D C46D C41D 122.2(3) . . ?
C45D C46D H46D 118.9 . . ?
C41D C46D H46D 118.9 . . ?
F472 C47D F473 107.3(3) . . ?
F472 C47D F471 105.4(3) . . ?
F473 C47D F471 105.3(3) . . ?
F472 C47D C43D 112.6(3) . . ?
F473 C47D C43D 113.5(3) . . ?
F471 C47D C43D 112.2(3) . . ?
F481 C48D F482 106.4(2) . . ?
F481 C48D F483 106.1(2) . . ?
F482 C48D F483 105.9(2) . . ?
F481 C48D C45D 112.9(3) . . ?
F482 C48D C45D 112.6(2) . . ?
F483 C48D C45D 112.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B Rh1 N1A C5A 42.3(3) . . . . ?
C2B Rh1 N1A C5A 159(6) . . . . ?
N3A' Rh1 N1A C5A -139.1(3) . . . . ?
C1B Rh1 N1A N2A -143.7(2) . . . . ?
C2B Rh1 N1A N2A -27(6) . . . . ?
N3A' Rh1 N1A N2A 34.8(2) . . . . ?
C5A N1A N2A C3A 0.4(3) . . . . ?
Rh1 N1A N2A C3A -174.95(19) . . . . ?
C5A N1A N2A C1 -179.4(3) . . . . ?
Rh1 N1A N2A C1 5.3(3) . . . . ?
N1A N2A C3A C4A -0.4(3) . . . . ?
C1 N2A C3A C4A 179.3(3) . . . . ?
N2A C3A C4A C5A 0.3(3) . . . . ?
N2A N1A C5A C4A -0.2(3) . . . . ?
Rh1 N1A C5A C4A 174.5(2) . . . . ?
C3A C4A C5A N1A 0.0(4) . . . . ?
C3A N2A C1 C4A' 123.1(3) . . . . ?
N1A N2A C1 C4A' -57.2(3) . . . . ?
C5A' N1A' N2A' N3A' 0.2(3) . . . . ?
C2 N1A' N2A' N3A' -180.0(3) . . . . ?
N1A' N2A' N3A' C4A' -0.6(3) . . . . ?
N1A' N2A' N3A' Rh1 -176.46(18) . . . . ?
C1B Rh1 N3A' N2A' 163.5(18) . . . . ?
C2B Rh1 N3A' N2A' -42.3(3) . . . . ?
N1A Rh1 N3A' N2A' 138.6(2) . . . . ?
C1B Rh1 N3A' C4A' -12(2) . . . . ?
C2B Rh1 N3A' C4A' 142.2(2) . . . . ?
N1A Rh1 N3A' C4A' -36.8(2) . . . . ?
N2A' N3A' C4A' C5A' 0.7(3) . . . . ?
Rh1 N3A' C4A' C5A' 176.78(19) . . . . ?
N2A' N3A' C4A' C1 -176.4(3) . . . . ?
Rh1 N3A' C4A' C1 -0.3(4) . . . . ?
N2A C1 C4A' N3A' 54.7(4) . . . . ?
N2A C1 C4A' C5A' -121.5(4) . . . . ?
N2A' N1A' C5A' C4A' 0.2(3) . . . . ?
C2 N1A' C5A' C4A' -179.6(3) . . . . ?
N3A' C4A' C5A' N1A' -0.5(3) . . . . ?
C1 C4A' C5A' N1A' 176.1(3) . . . . ?
N2A' N1A' C2 C3 -150.0(3) . . . . ?
C5A' N1A' C2 C3 29.8(5) . . . . ?
N1A' C2 C3 C4 -98.4(3) . . . . ?
N1A' C2 C3 C5 79.5(4) . . . . ?
C5 C3 C4 C5 0.0(5) . . . 2_767 ?
C2 C3 C4 C5 177.8(3) . . . 2_767 ?
C4 C3 C5 C4 0.0(5) . . . 2_767 ?
C2 C3 C5 C4 -177.8(3) . . . 2_767 ?
C2B Rh1 C1B O1B -100(20) . . . . ?
N3A' Rh1 C1B O1B 55(20) . . . . ?
N1A Rh1 C1B O1B 79(20) . . . . ?
C1B Rh1 C2B O2B 46(8) . . . . ?
N3A' Rh1 C2B O2B -132(8) . . . . ?
N1A Rh1 C2B O2B -71(11) . . . . ?
C31D B1 C11D C12D -28.2(3) . . . . ?
C41D B1 C11D C12D 94.4(3) . . . . ?
C21D B1 C11D C12D -147.8(3) . . . . ?
C31D B1 C11D C16D 157.3(2) . . . . ?
C41D B1 C11D C16D -80.1(3) . . . . ?
C21D B1 C11D C16D 37.7(3) . . . . ?
C16D C11D C12D C13D 1.1(4) . . . . ?
B1 C11D C12D C13D -173.7(2) . . . . ?
C11D C12D C13D C14D 0.4(4) . . . . ?
C11D C12D C13D C17D -179.2(2) . . . . ?
C12D C13D C14D C15D -1.0(4) . . . . ?
C17D C13D C14D C15D 178.6(3) . . . . ?
C13D C14D C15D C16D 0.1(4) . . . . ?
C13D C14D C15D C18D -179.3(3) . . . . ?
C14D C15D C16D C11D 1.4(4) . . . . ?
C18D C15D C16D C11D -179.1(3) . . . . ?
C12D C11D C16D C15D -2.0(4) . . . . ?
B1 C11D C16D C15D 172.9(2) . . . . ?
C14D C13D C17D F171 -106.3(6) . . . . ?
C12D C13D C17D F171 73.3(6) . . . . ?
C14D C13D C17D F178 71.1(8) . . . . ?
C12D C13D C17D F178 -109.3(7) . . . . ?
C14D C13D C17D F179 -50.7(8) . . . . ?
C12D C13D C17D F179 128.9(7) . . . . ?
C14D C13D C17D F175 110.8(4) . . . . ?
C12D C13D C17D F175 -69.6(5) . . . . ?
C14D C13D C17D F174 -130.8(5) . . . . ?
C12D C13D C17D F174 48.8(5) . . . . ?
C14D C13D C17D F176 -10.8(5) . . . . ?
C12D C13D C17D F176 168.7(4) . . . . ?
C14D C13D C17D F177 -170.7(7) . . . . ?
C12D C13D C17D F177 8.9(8) . . . . ?
C14D C13D C17D F172 132.4(5) . . . . ?
C12D C13D C17D F172 -48.0(5) . . . . ?
C14D C13D C17D F173 15.4(5) . . . . ?
C12D C13D C17D F173 -165.0(4) . . . . ?
C14D C15D C18D F182 -1.6(4) . . . . ?
C16D C15D C18D F182 178.9(3) . . . . ?
C14D C15D C18D F181 119.5(3) . . . . ?
C16D C15D C18D F181 -60.0(4) . . . . ?
C14D C15D C18D F183 -123.6(3) . . . . ?
C16D C15D C18D F183 56.9(4) . . . . ?
C31D B1 C21D C26D 95.5(3) . . . . ?
C41D B1 C21D C26D -26.8(3) . . . . ?
C11D B1 C21D C26D -145.1(3) . . . . ?
C31D B1 C21D C22D -79.1(3) . . . . ?
C41D B1 C21D C22D 158.6(2) . . . . ?
C11D B1 C21D C22D 40.3(3) . . . . ?
C26D C21D C22D C23D -1.6(4) . . . . ?
B1 C21D C22D C23D 173.3(3) . . . . ?
C21D C22D C23D C24D 0.5(4) . . . . ?
C21D C22D C23D C27D -177.2(3) . . . . ?
C22D C23D C24D C25D 0.9(4) . . . . ?
C27D C23D C24D C25D 178.5(3) . . . . ?
C23D C24D C25D C26D -1.0(4) . . . . ?
C23D C24D C25D C28D 177.8(3) . . . . ?
C24D C25D C26D C21D -0.2(4) . . . . ?
C28D C25D C26D C21D -179.0(3) . . . . ?
C22D C21D C26D C25D 1.5(4) . . . . ?
B1 C21D C26D C25D -173.4(2) . . . . ?
C24D C23D C27D F272 -119.3(3) . . . . ?
C22D C23D C27D F272 58.4(4) . . . . ?
C24D C23D C27D F273 1.6(4) . . . . ?
C22D C23D C27D F273 179.3(3) . . . . ?
C24D C23D C27D F271 121.6(3) . . . . ?
C22D C23D C27D F271 -60.7(4) . . . . ?
C24D C25D C28D F282 155.1(3) . . . . ?
C26D C25D C28D F282 -26.0(4) . . . . ?
C24D C25D C28D F283 34.3(4) . . . . ?
C26D C25D C28D F283 -146.9(3) . . . . ?
C24D C25D C28D F281 -84.7(3) . . . . ?
C26D C25D C28D F281 94.2(3) . . . . ?
C41D B1 C31D C36D -43.8(3) . . . . ?
C21D B1 C31D C36D -163.0(2) . . . . ?
C11D B1 C31D C36D 76.3(3) . . . . ?
C41D B1 C31D C32D 143.3(2) . . . . ?
C21D B1 C31D C32D 24.1(3) . . . . ?
C11D B1 C31D C32D -96.6(3) . . . . ?
C36D C31D C32D C33D -0.5(4) . . . . ?
B1 C31D C32D C33D 172.8(2) . . . . ?
C31D C32D C33D C34D -0.6(4) . . . . ?
C31D C32D C33D C37D -177.8(2) . . . . ?
C32D C33D C34D C35D 0.1(4) . . . . ?
C37D C33D C34D C35D 177.3(3) . . . . ?
C33D C34D C35D C36D 1.5(4) . . . . ?
C33D C34D C35D C38D -172.6(2) . . . . ?
C34D C35D C36D C31D -2.6(4) . . . . ?
C38D C35D C36D C31D 171.4(2) . . . . ?
C32D C31D C36D C35D 2.1(4) . . . . ?
B1 C31D C36D C35D -171.3(2) . . . . ?
C34D C33D C37D F371 122.3(3) . . . . ?
C32D C33D C37D F371 -60.4(4) . . . . ?
C34D C33D C37D F373 -117.4(3) . . . . ?
C32D C33D C37D F373 59.9(3) . . . . ?
C34D C33D C37D F372 0.8(4) . . . . ?
C32D C33D C37D F372 178.1(2) . . . . ?
C36D C35D C38D F383 33.7(4) . . . . ?
C34D C35D C38D F383 -152.2(2) . . . . ?
C36D C35D C38D F381 155.8(3) . . . . ?
C34D C35D C38D F381 -30.1(4) . . . . ?
C36D C35D C38D F382 -85.1(3) . . . . ?
C34D C35D C38D F382 89.0(3) . . . . ?
C31D B1 C41D C42D -32.6(3) . . . . ?
C21D B1 C41D C42D 87.4(3) . . . . ?
C11D B1 C41D C42D -152.8(2) . . . . ?
C31D B1 C41D C46D 155.7(2) . . . . ?
C21D B1 C41D C46D -84.4(3) . . . . ?
C11D B1 C41D C46D 35.5(3) . . . . ?
C46D C41D C42D C43D 0.3(4) . . . . ?
B1 C41D C42D C43D -171.8(2) . . . . ?
C41D C42D C43D C44D 0.1(4) . . . . ?
C41D C42D C43D C47D -179.6(3) . . . . ?
C42D C43D C44D C45D 0.3(4) . . . . ?
C47D C43D C44D C45D 179.9(3) . . . . ?
C43D C44D C45D C46D -0.9(4) . . . . ?
C43D C44D C45D C48D 176.1(2) . . . . ?
C44D C45D C46D C41D 1.3(4) . . . . ?
C48D C45D C46D C41D -175.8(2) . . . . ?
C42D C41D C46D C45D -1.0(4) . . . . ?
B1 C41D C46D C45D 171.4(2) . . . . ?
C42D C43D C47D F472 -139.2(3) . . . . ?
C44D C43D C47D F472 41.2(4) . . . . ?
C42D C43D C47D F473 -17.0(4) . . . . ?
C44D C43D C47D F473 163.3(3) . . . . ?
C42D C43D C47D F471 102.2(3) . . . . ?
C44D C43D C47D F471 -77.5(3) . . . . ?
C44D C45D C48D F481 5.2(4) . . . . ?
C46D C45D C48D F481 -177.7(2) . . . . ?
C44D C45D C48D F482 125.8(3) . . . . ?
C46D C45D C48D F482 -57.1(3) . . . . ?
C44D C45D C48D F483 -114.8(3) . . . . ?
C46D C45D C48D F483 62.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.926
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.065

_database_code_depnum_ccdc_archive 'CCDC 966300'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H74 B2 Cl2 F48 N10 Rh2'
_chemical_formula_weight         2674.07

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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.4592(9)
_cell_length_b                   26.2685(12)
_cell_length_c                   22.0969(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.742(2)
_cell_angle_gamma                90
_cell_volume                     11256.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      30.245

_exptl_crystal_description       Plates
_exptl_crystal_colour            'Yellow orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             5336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8439
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123686
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             19804
_reflns_number_gt                16411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

 The structure contains two anions, both of them exhibit high orientational
 disorder in the end CF3 groups. These were modelled as two-fold and three-
 folds rotational disorders; the displacement parameters were kept isotropic
 in the full-matrix least squares refinement, as these low occupancy positions
 were very close to each other. One of the Cp* rings also showed high thermal
 anisotropy indicating higher librational motion, the two end methyls were 
 restrained using SIMU (0.01) command.

;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+32.3280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19804
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 1.21448(2) 0.05273(2) 0.31038(2) 0.03186(10) Uani 1 1 d . . . . .
Cl1A Cl 1.23479(7) 0.04166(6) 0.41867(5) 0.0562(3) Uani 1 1 d . . . . .
C1E C 1.2657(2) 0.00417(19) 0.2501(2) 0.0422(11) Uani 1 1 d . . . . .
C2E C 1.3150(2) 0.02365(18) 0.2951(2) 0.0389(10) Uani 1 1 d . . . . .
C3E C 1.3141(2) 0.07849(18) 0.2907(2) 0.0377(10) Uani 1 1 d . . . . .
C4E C 1.2665(2) 0.09177(19) 0.2410(2) 0.0401(10) Uani 1 1 d . . . . .
C5E C 1.2350(2) 0.0465(2) 0.2168(2) 0.0413(11) Uani 1 1 d . . . . .
C6E C 1.2499(3) -0.0511(2) 0.2384(3) 0.0639(17) Uani 1 1 d . . . . .
H6EA H 1.2030 -0.0547 0.2219 0.096 Uiso 1 1 calc R U . . .
H6EB H 1.2565 -0.0698 0.2758 0.096 Uiso 1 1 calc R U . . .
H6EC H 1.2802 -0.0643 0.2100 0.096 Uiso 1 1 calc R U . . .
C7E C 1.3606(3) -0.0073(2) 0.3376(3) 0.0623(15) Uani 1 1 d . . . . .
H7EA H 1.3439 -0.0416 0.3378 0.093 Uiso 1 1 calc R U . . .
H7EB H 1.3611 0.0068 0.3777 0.093 Uiso 1 1 calc R U . . .
H7EC H 1.4066 -0.0070 0.3247 0.093 Uiso 1 1 calc R U . . .
C8E C 1.3594(3) 0.1137(2) 0.3289(3) 0.0579(14) Uani 1 1 d . . . . .
H8EA H 1.4054 0.1124 0.3162 0.087 Uiso 1 1 calc R U . . .
H8EB H 1.3600 0.1036 0.3707 0.087 Uiso 1 1 calc R U . . .
H8EC H 1.3420 0.1478 0.3244 0.087 Uiso 1 1 calc R U . . .
C9E C 1.2517(3) 0.1447(2) 0.2186(3) 0.0644(16) Uani 1 1 d . . . . .
H9EA H 1.2567 0.1680 0.2520 0.097 Uiso 1 1 calc R U . . .
H9EB H 1.2054 0.1464 0.1999 0.097 Uiso 1 1 calc R U . . .
H9EC H 1.2834 0.1536 0.1893 0.097 Uiso 1 1 calc R U . . .
C10E C 1.1855(3) 0.0430(3) 0.1613(3) 0.0720(19) Uani 1 1 d . . . . .
H10A H 1.1622 0.0750 0.1548 0.108 Uiso 1 1 calc R U . . .
H10B H 1.1523 0.0167 0.1669 0.108 Uiso 1 1 calc R U . . .
H10C H 1.2103 0.0350 0.1267 0.108 Uiso 1 1 calc R U . . .
N1A N 1.1514(2) 0.11485(15) 0.33036(17) 0.0404(9) Uani 1 1 d . . . . .
N2A N 1.08304(19) 0.11803(15) 0.31372(18) 0.0398(9) Uani 1 1 d . . . . .
C3A C 1.0554(3) 0.15888(19) 0.3395(2) 0.0511(13) Uani 1 1 d . . . . .
H3A H 1.0093 0.1686 0.3353 0.061 Uiso 1 1 calc R U . . .
C4A C 1.1074(3) 0.1833(2) 0.3727(3) 0.0585(15) Uani 1 1 d . . . . .
H4A H 1.1042 0.2130 0.3953 0.070 Uiso 1 1 calc R U . . .
C5A C 1.1663(3) 0.15480(19) 0.3660(2) 0.0512(13) Uani 1 1 d . . . . .
H5A H 1.2099 0.1625 0.3839 0.061 Uiso 1 1 calc R U . . .
C1A C 1.0495(2) 0.08032(18) 0.2731(2) 0.0401(10) Uani 1 1 d . . . . .
H1AA H 1.0684 0.0821 0.2339 0.048 Uiso 1 1 calc R U . . .
H1AB H 1.0005 0.0877 0.2670 0.048 Uiso 1 1 calc R U . . .
N1A' N 1.0543(2) -0.04813(14) 0.33287(17) 0.0373(8) Uani 1 1 d . . . . .
N2A' N 1.0134(2) -0.00925(18) 0.3123(2) 0.0545(11) Uani 1 1 d . . . . .
N3A' N 1.0596(2) 0.02818(18) 0.2987(2) 0.0516(11) Uani 1 1 d . . . . .
C4A' C 1.12394(18) 0.00957(14) 0.31259(16) 0.0224(8) Uani 1 1 d . . . . .
C5A' C 1.1208(2) -0.03667(15) 0.33326(17) 0.0262(8) Uani 1 1 d . . . . .
H5A' H 1.1579 -0.0576 0.3458 0.031 Uiso 1 1 calc R U . . .
C1 C 0.9587(3) -0.09777(18) 0.4493(2) 0.0445(11) Uani 1 1 d . . . . .
C2 C 1.0218(3) -0.08953(18) 0.4253(2) 0.0440(11) Uani 1 1 d . . . . .
C3 C 1.0782(3) -0.0735(2) 0.4636(3) 0.0589(14) Uani 1 1 d . . . . .
H3 H 1.1205 -0.0684 0.4478 0.071 Uiso 1 1 calc R U . . .
C4 C 1.0724(4) -0.0653(3) 0.5248(3) 0.0691(17) Uani 1 1 d . . . . .
H4 H 1.1105 -0.0547 0.5498 0.083 Uiso 1 1 calc R U . . .
C5 C 1.0102(4) -0.0727(3) 0.5485(3) 0.0682(17) Uani 1 1 d . . . . .
H5 H 1.0058 -0.0667 0.5895 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9547(3) -0.0890(2) 0.5116(2) 0.0607(15) Uani 1 1 d . . . . .
H6 H 0.9129 -0.0944 0.5283 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8948(3) -0.11678(19) 0.4125(2) 0.0493(12) Uani 1 1 d . . . . .
H7A H 0.9081 -0.1314 0.3749 0.059 Uiso 1 1 calc R U . . .
H7B H 0.8739 -0.1435 0.4350 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0331(3) -0.09640(18) 0.3586(2) 0.0467(12) Uani 1 1 d . . . . .
H8A H 1.0684 -0.1219 0.3543 0.056 Uiso 1 1 calc R U . . .
H8B H 0.9907 -0.1081 0.3367 0.056 Uiso 1 1 calc R U . . .
Rh2 Rh 0.76815(2) 0.03832(2) 0.28007(2) 0.03515(10) Uani 1 1 d . . . . .
Cl1B Cl 0.87900(5) 0.07521(5) 0.30387(6) 0.0439(3) Uani 1 1 d . . . . .
C1F C 0.7394(4) 0.0755(2) 0.1961(3) 0.0660(17) Uani 1 1 d . . . . .
C2F C 0.6807(4) 0.0568(5) 0.2191(3) 0.109(4) Uani 1 1 d . U . . .
C3F C 0.6876(4) 0.0030(4) 0.2238(3) 0.096(3) Uani 1 1 d . U . . .
C4F C 0.7522(4) -0.0104(2) 0.2024(2) 0.0597(15) Uani 1 1 d . . . . .
C5F C 0.7825(3) 0.0340(2) 0.1847(2) 0.0508(13) Uani 1 1 d . . . . .
C6F C 0.7532(8) 0.1304(3) 0.1818(5) 0.182(7) Uani 1 1 d . . . . .
H6FA H 0.7395 0.1368 0.1398 0.274 Uiso 1 1 calc R U . . .
H6FB H 0.8015 0.1373 0.1898 0.274 Uiso 1 1 calc R U . . .
H6FC H 0.7274 0.1519 0.2067 0.274 Uiso 1 1 calc R U . . .
C7F C 0.6196(4) 0.0867(6) 0.2360(5) 0.187(6) Uani 1 1 d . U . . .
H7FA H 0.5924 0.0969 0.1998 0.281 Uiso 1 1 calc R U . . .
H7FB H 0.6351 0.1164 0.2585 0.281 Uiso 1 1 calc R U . . .
H7FC H 0.5921 0.0660 0.2604 0.281 Uiso 1 1 calc R U . . .
C8F C 0.6347(6) -0.0343(6) 0.2426(4) 0.181(5) Uani 1 1 d . U . . .
H8FA H 0.6064 -0.0182 0.2707 0.271 Uiso 1 1 calc R U . . .
H8FB H 0.6576 -0.0632 0.2618 0.271 Uiso 1 1 calc R U . . .
H8FC H 0.6063 -0.0453 0.2075 0.271 Uiso 1 1 calc R U . . .
C9F C 0.7813(7) -0.0628(3) 0.1970(4) 0.165(6) Uani 1 1 d . . . . .
H9FA H 0.8300 -0.0621 0.2085 0.248 Uiso 1 1 calc R U . . .
H9FB H 0.7735 -0.0743 0.1558 0.248 Uiso 1 1 calc R U . . .
H9FC H 0.7592 -0.0856 0.2233 0.248 Uiso 1 1 calc R U . . .
C10F C 0.8495(4) 0.0377(5) 0.1562(3) 0.125(4) Uani 1 1 d . . . . .
H10D H 0.8817 0.0138 0.1751 0.187 Uiso 1 1 calc R U . . .
H10E H 0.8676 0.0716 0.1616 0.187 Uiso 1 1 calc R U . . .
H10F H 0.8421 0.0303 0.1136 0.187 Uiso 1 1 calc R U . . .
N1B N 0.7161(2) 0.06275(16) 0.40587(19) 0.0439(9) Uani 1 1 d . . . . .
N2B N 0.73726(19) 0.08197(15) 0.35373(18) 0.0412(9) Uani 1 1 d . . . . .
C3B C 0.7468(3) 0.1313(2) 0.3637(3) 0.0508(13) Uani 1 1 d . . . . .
H3B H 0.7621 0.1542 0.3357 0.061 Uiso 1 1 calc R U . . .
C4B C 0.7308(3) 0.1443(2) 0.4218(3) 0.0586(15) Uani 1 1 d . . . . .
H4B H 0.7325 0.1764 0.4395 0.070 Uiso 1 1 calc R U . . .
C5B C 0.7121(3) 0.0999(2) 0.4474(3) 0.0551(14) Uani 1 1 d . . . . .
H5B H 0.6988 0.0959 0.4866 0.066 Uiso 1 1 calc R U . . .
C1B C 0.6995(3) 0.0091(2) 0.4107(2) 0.0477(12) Uani 1 1 d . . . . .
H1BA H 0.6610 0.0008 0.3817 0.057 Uiso 1 1 calc R U . . .
H1BB H 0.6859 0.0020 0.4511 0.057 Uiso 1 1 calc R U . . .
N1B' N 0.8435(2) -0.07655(14) 0.39816(17) 0.0404(9) Uani 1 1 d . . . . .
N2B' N 0.8446(2) -0.04974(15) 0.34683(17) 0.0398(9) Uani 1 1 d . . . . .
N3B' N 0.79283(19) -0.01728(15) 0.34729(17) 0.0378(8) Uani 1 1 d . . . . .
C4B' C 0.7601(2) -0.02277(18) 0.3986(2) 0.0408(11) Uani 1 1 d . . . . .
C5B' C 0.7925(3) -0.06113(19) 0.4313(2) 0.0475(12) Uani 1 1 d . . . . .
H5B' H 0.7815 -0.0739 0.4686 0.057 Uiso 1 1 calc R U . . .
B1C B 0.9272(3) 0.75953(18) 0.0620(2) 0.0321(10) Uani 1 1 d . . . . .
C11C C 0.9071(2) 0.75004(15) 0.13217(19) 0.0333(9) Uani 1 1 d . . . . .
C12C C 0.8439(3) 0.76284(17) 0.1537(2) 0.0393(10) Uani 1 1 d . . . . .
H12C H 0.8073 0.7720 0.1260 0.047 Uiso 1 1 calc R U . . .
C13C C 0.8340(3) 0.76229(19) 0.2155(2) 0.0461(12) Uani 1 1 d . . . . .
C14C C 0.8870(3) 0.7477(2) 0.2578(2) 0.0546(14) Uani 1 1 d . . . . .
H14C H 0.8803 0.7471 0.2990 0.066 Uiso 1 1 calc R U . . .
C15C C 0.9504(3) 0.7341(2) 0.2374(2) 0.0499(12) Uani 1 1 d . . . . .
C16C C 0.9594(3) 0.73534(17) 0.1762(2) 0.0405(11) Uani 1 1 d . . . . .
H16C H 1.0020 0.7260 0.1636 0.049 Uiso 1 1 calc R U . . .
C17C C 0.76236(13) 0.77809(13) 0.23670(12) 0.0714(18) Uani 1 1 d . . . . .
F17A F 0.72179(16) 0.73780(12) 0.2364(2) 0.132(2) Uani 1 1 calc R . . . .
F17B F 0.73408(15) 0.81289(12) 0.19942(15) 0.0933(13) Uani 1 1 calc R . . . .
F17C F 0.77070(14) 0.7969(2) 0.29221(13) 0.192(4) Uani 1 1 calc R . . . .
C18C C 1.01111(15) 0.72248(13) 0.28569(11) 0.078(2) Uani 1 1 d . . . . .
F18A F 1.06060(17) 0.6987(2) 0.25961(11) 0.162(3) Uani 1 1 calc R . . . .
F18B F 0.98897(15) 0.69337(14) 0.32872(12) 0.1041(16) Uani 1 1 calc R . . . .
F18C F 1.03528(19) 0.76556(13) 0.30973(17) 0.1233(18) Uani 1 1 calc R . . . .
C21C C 0.9848(2) 0.71732(15) 0.04661(17) 0.0304(9) Uani 1 1 d . . . . .
C22C C 0.9704(2) 0.66567(15) 0.05599(18) 0.0307(9) Uani 1 1 d . . . . .
H22C H 0.9287 0.6570 0.0712 0.037 Uiso 1 1 calc R U . . .
C23C C 1.0156(2) 0.62710(16) 0.04356(18) 0.0319(9) Uani 1 1 d . . . . .
C24C C 1.0788(2) 0.63849(17) 0.02216(19) 0.0352(10) Uani 1 1 d . . . . .
H24C H 1.1095 0.6128 0.0140 0.042 Uiso 1 1 calc R U . . .
C25C C 1.0950(2) 0.68912(17) 0.01317(19) 0.0365(10) Uani 1 1 d . . . . .
C26C C 1.0484(2) 0.72749(16) 0.02511(18) 0.0325(9) Uani 1 1 d . . . . .
H26C H 1.0604 0.7612 0.0184 0.039 Uiso 1 1 calc R U . . .
C27C C 0.99274(9) 0.57117(6) 0.05437(8) 0.0421(11) Uani 1 1 d . . . . .
F27A F 0.98201(14) 0.56502(6) 0.11213(8) 0.0645(9) Uani 1 1 calc R . . . .
F27B F 1.04161(9) 0.53967(6) 0.03984(11) 0.0546(8) Uani 1 1 calc R . . . .
F27C F 0.93529(9) 0.56146(6) 0.02031(10) 0.0494(7) Uani 1 1 calc R . . . .
C28C C 1.1631(3) 0.70267(18) -0.0086(2) 0.0504(12) Uani 1 1 d D . . . .
F28A F 1.1556(4) 0.7280(4) -0.0612(4) 0.0516(19) Uiso 0.4 1 d D . P A 1
F28B F 1.2027(4) 0.6609(3) -0.0181(5) 0.0448(18) Uiso 0.4 1 d D . P A 1
F28C F 1.2011(5) 0.7321(4) 0.0316(4) 0.059(2) Uiso 0.4 1 d D . P A 1
F28D F 1.1592(6) 0.7015(6) -0.0706(5) 0.064(3) Uiso 0.3 1 d D . P A 2
F28E F 1.2145(6) 0.6726(5) 0.0111(6) 0.065(3) Uiso 0.3 1 d D . P A 2
F28F F 1.1841(6) 0.7507(4) 0.0046(7) 0.061(3) Uiso 0.3 1 d D . P A 2
F28G F 1.1660(6) 0.7475(4) -0.0364(6) 0.054(3) Uiso 0.3 1 d D . P A 3
F28H F 1.1897(7) 0.6683(5) -0.0438(6) 0.068(4) Uiso 0.3 1 d D . P A 3
F28I F 1.2108(5) 0.7081(5) 0.0399(5) 0.058(3) Uiso 0.3 1 d D . P A 3
C31C C 0.8601(2) 0.75581(16) 0.01184(19) 0.0328(9) Uani 1 1 d . . . . .
C32C C 0.8494(2) 0.71654(17) -0.03079(19) 0.0354(9) Uani 1 1 d . . . . .
H32C H 0.8823 0.6909 -0.0314 0.042 Uiso 1 1 calc R U . . .
C33C C 0.7917(3) 0.7142(2) -0.0721(2) 0.0452(11) Uani 1 1 d . . . . .
C34C C 0.7417(3) 0.7519(2) -0.0730(2) 0.0544(14) Uani 1 1 d . . . . .
H34C H 0.7027 0.7504 -0.1004 0.065 Uiso 1 1 calc R U . . .
C35C C 0.7511(3) 0.7918(2) -0.0324(3) 0.0510(13) Uani 1 1 d . . . . .
C36C C 0.8092(3) 0.79359(18) 0.0085(2) 0.0418(11) Uani 1 1 d . . . . .
H36C H 0.8145 0.8212 0.0348 0.050 Uiso 1 1 calc R U . . .
C37C C 0.7841(3) 0.6710(2) -0.1161(2) 0.0630(16) Uani 1 1 d D . . . .
F37A F 0.7196(3) 0.6601(2) -0.1342(3) 0.115(2) Uani 0.9 1 d D . P B 1
F37B F 0.8129(4) 0.62811(17) -0.0950(2) 0.113(2) Uani 0.9 1 d D . P B 1
F37C F 0.8137(3) 0.6798(2) -0.1668(2) 0.1044(17) Uani 0.9 1 d D . P B 1
F37D F 0.752(2) 0.6363(13) -0.0907(18) 0.072(10) Uiso 0.1 1 d D . P B 2
F37E F 0.8405(16) 0.6519(15) -0.128(2) 0.073(10) Uiso 0.1 1 d D . P B 2
F37F F 0.751(2) 0.681(2) -0.1656(17) 0.120(18) Uiso 0.1 1 d D . P B 2
C38C C 0.69790(15) 0.83540(11) -0.03282(17) 0.081(2) Uani 1 1 d . . . . .
F38A F 0.72266(18) 0.87596(13) -0.0588(2) 0.121(2) Uani 1 1 calc R . . . .
F38B F 0.6855(2) 0.84651(16) 0.02351(18) 0.148(3) Uani 1 1 calc R . . . .
F38C F 0.64009(17) 0.82104(13) -0.0635(3) 0.198(4) Uani 1 1 calc R . . . .
C41C C 0.9579(2) 0.81769(15) 0.05960(19) 0.0320(9) Uani 1 1 d . . . . .
C42C C 0.9658(2) 0.84191(17) 0.0045(2) 0.0379(10) Uani 1 1 d . . . . .
H42C H 0.9546 0.8243 -0.0314 0.045 Uiso 1 1 calc R U . . .
C43C C 0.9901(3) 0.89165(17) 0.0017(2) 0.0415(11) Uani 1 1 d . . . . .
C44C C 1.0073(2) 0.91929(17) 0.0537(2) 0.0386(10) Uani 1 1 d . . . . .
H44C H 1.0235 0.9525 0.0518 0.046 Uiso 1 1 calc R U . . .
C45C C 0.9997(2) 0.89611(16) 0.1086(2) 0.0337(9) Uani 1 1 d . . . . .
C46C C 0.9766(2) 0.84627(16) 0.1113(2) 0.0339(9) Uani 1 1 d . . . . .
H46C H 0.9734 0.8314 0.1492 0.041 Uiso 1 1 calc R U . . .
C47C C 0.9836(6) 0.9215(5) -0.0543(6) 0.0470(17) Uiso 0.4 1 d D . P . .
C47' C 1.0039(4) 0.9122(3) -0.0603(4) 0.0470(17) Uiso 0.6 1 d D . P . .
F47A F 0.9333(3) 0.9551(3) -0.0637(3) 0.0380(14) Uiso 0.4 1 d D . P C 1
F47B F 1.0411(6) 0.9466(4) -0.0659(6) 0.067(4) Uiso 0.4 1 d D . P C 1
F47C F 0.9805(6) 0.8921(3) -0.1049(4) 0.059(2) Uiso 0.4 1 d D . P C 1
F47D F 1.0425(5) 0.9570(3) -0.0518(4) 0.0177(19) Uiso 0.3 1 d D . P C 2
F47E F 0.9437(6) 0.9300(5) -0.0839(6) 0.068(3) Uiso 0.3 1 d D . P C 2
F47F F 1.0277(7) 0.8860(4) -0.0982(5) 0.049(2) Uiso 0.3 1 d D . P C 2
F47G F 1.0188(8) 0.9607(5) -0.0621(8) 0.071(5) Uiso 0.3 1 d D . P C 3
F47H F 0.9490(5) 0.8968(4) -0.1048(4) 0.039(2) Uiso 0.3 1 d D . P C 3
F47I F 1.0582(6) 0.8833(4) -0.0864(5) 0.051(3) Uiso 0.3 1 d D . P C 3
C48C C 1.0172(2) 0.92415(17) 0.1668(2) 0.0447(11) Uani 1 1 d D . . . .
F48A F 1.0756(3) 0.9100(2) 0.1962(2) 0.0966(18) Uani 0.85 1 d D . P D 1
F48B F 0.9701(3) 0.91718(19) 0.20729(18) 0.0735(13) Uani 0.85 1 d D . P D 1
F48C F 1.0200(4) 0.97434(14) 0.1606(2) 0.0852(16) Uani 0.85 1 d D . P D 1
F48D F 1.0087(12) 0.8994(8) 0.2123(9) 0.057(6) Uiso 0.15 1 d D . P D 2
F48E F 0.9835(13) 0.9639(9) 0.1654(14) 0.072(9) Uiso 0.15 1 d D . P D 2
F48F F 1.0784(11) 0.9379(11) 0.1683(14) 0.085(9) Uiso 0.15 1 d D . P D 2
B1D B 0.5650(2) 0.13926(17) 0.8559(2) 0.0276(9) Uani 1 1 d . . . . .
C11D C 0.5394(2) 0.15372(15) 0.78512(18) 0.0291(8) Uani 1 1 d . . . . .
C12D C 0.5412(2) 0.20361(17) 0.7633(2) 0.0375(10) Uani 1 1 d . . . . .
H12D H 0.5557 0.2295 0.7901 0.045 Uiso 1 1 calc R U . . .
C13D C 0.5222(3) 0.21615(18) 0.7031(2) 0.0444(11) Uani 1 1 d . . . . .
C14D C 0.4995(3) 0.17913(19) 0.6619(2) 0.0430(11) Uani 1 1 d . . . . .
H14D H 0.4863 0.1874 0.6217 0.052 Uiso 1 1 calc R U . . .
C15D C 0.4969(2) 0.12954(17) 0.68196(18) 0.0330(9) Uani 1 1 d . . . . .
C16D C 0.5165(2) 0.11726(16) 0.74204(18) 0.0313(9) Uani 1 1 d . . . . .
H16D H 0.5144 0.0834 0.7541 0.038 Uiso 1 1 calc R U . . .
C17D C 0.52505(18) 0.27305(8) 0.68374(11) 0.0735(19) Uani 1 1 d . . . . .
F17D F 0.58702(19) 0.29153(9) 0.69958(19) 0.1242(19) Uani 1 1 calc R . . . .
F17E F 0.4786(2) 0.29921(9) 0.71096(16) 0.1117(17) Uani 1 1 calc R . . . .
F17F F 0.5120(3) 0.27666(9) 0.62432(11) 0.140(3) Uani 1 1 calc R . . . .
C18D C 0.47162(9) 0.08755(6) 0.63519(7) 0.0441(11) Uani 1 1 d . . . . .
F18D F 0.47525(12) 0.04258(6) 0.66192(8) 0.0516(7) Uani 1 1 calc R . . . .
F18E F 0.51107(12) 0.08773(8) 0.58937(8) 0.0668(9) Uani 1 1 calc R . . . .
F18F F 0.40719(10) 0.09688(7) 0.61477(10) 0.0630(9) Uani 1 1 calc R . . . .
C21D C 0.5331(2) 0.08383(15) 0.87338(17) 0.0271(8) Uani 1 1 d . . . . .
C22D C 0.5614(2) 0.03823(15) 0.85366(18) 0.0287(8) Uani 1 1 d . . . . .
H22D H 0.5991 0.0400 0.8304 0.034 Uiso 1 1 calc R U . . .
C23D C 0.5362(2) -0.00905(15) 0.86700(18) 0.0299(9) Uani 1 1 d . . . . .
C24D C 0.4798(2) -0.01379(17) 0.90108(19) 0.0334(9) Uani 1 1 d . . . . .
H24D H 0.4625 -0.0456 0.9102 0.040 Uiso 1 1 calc R U . . .
C25D C 0.4502(2) 0.03027(17) 0.9212(2) 0.0348(9) Uani 1 1 d . . . . .
C26D C 0.4761(2) 0.07790(16) 0.90727(19) 0.0311(9) Uani 1 1 d . . . . .
H26D H 0.4547 0.1068 0.9211 0.037 Uiso 1 1 calc R U . . .
C27D C 0.57149(9) -0.05682(6) 0.84253(8) 0.0444(11) Uani 1 1 d . . . . .
F27J F 0.55854(13) -0.05926(8) 0.78301(8) 0.0633(9) Uani 1 1 calc R . . . .
F27K F 0.54730(12) -0.09801(6) 0.86762(11) 0.0641(9) Uani 1 1 calc R . . . .
F27L F 0.63872(9) -0.05390(7) 0.85611(11) 0.0559(8) Uani 1 1 calc R . . . .
C28D C 0.38698(10) 0.02597(8) 0.95967(9) 0.0522(13) Uani 1 1 d . . . . .
F28J F 0.32989(10) 0.03509(15) 0.92485(9) 0.1013(16) Uani 1 1 calc R . . . .
F28K F 0.39307(11) 0.05952(10) 1.00426(10) 0.0651(9) Uani 1 1 calc R . . . .
F28L F 0.38437(14) -0.02034(8) 0.98254(15) 0.0944(14) Uani 1 1 calc R . . . .
C31D C 0.6503(2) 0.13710(16) 0.86508(18) 0.0299(9) Uani 1 1 d . . . . .
C32D C 0.6836(2) 0.10785(18) 0.91086(19) 0.0380(10) Uani 1 1 d . . . . .
H32D H 0.6576 0.0857 0.9326 0.046 Uiso 1 1 calc R U . . .
C33D C 0.7549(2) 0.1106(2) 0.9255(2) 0.0478(12) Uani 1 1 d . . . . .
C34D C 0.7952(2) 0.1427(2) 0.8944(2) 0.0492(12) Uani 1 1 d . . . . .
H34D H 0.8425 0.1449 0.9043 0.059 Uiso 1 1 calc R U . . .
C35D C 0.7637(2) 0.17174(19) 0.8481(2) 0.0423(11) Uani 1 1 d . . . . .
C36D C 0.6927(2) 0.16891(16) 0.83370(19) 0.0341(9) Uani 1 1 d . . . . .
H36D H 0.6728 0.1889 0.8022 0.041 Uiso 1 1 calc R U . . .
C37D C 0.7833(6) 0.0688(4) 0.9767(6) 0.0540(19) Uiso 0.5 1 d D . P . .
C37E C 0.7892(5) 0.0872(4) 0.9763(5) 0.0540(19) Uiso 0.5 1 d D . P . .
F37J F 0.7538(4) 0.0865(3) 1.0280(4) 0.073(2) Uiso 0.5 1 d D . P E 1
F37K F 0.8488(7) 0.0720(6) 0.9839(7) 0.164(5) Uiso 0.5 1 d D . P E 1
F37L F 0.7608(5) 0.0243(3) 0.9707(4) 0.093(2) Uiso 0.5 1 d D . P E 1
F37M F 0.7497(5) 0.0631(4) 1.0157(5) 0.096(3) Uiso 0.5 1 d D . P E 2
F37N F 0.8398(3) 0.1104(2) 1.0094(3) 0.0556(15) Uiso 0.5 1 d D . P E 2
F37O F 0.8302(4) 0.0449(3) 0.9571(4) 0.077(2) Uiso 0.5 1 d D . P E 2
C38D C 0.8065(3) 0.2069(3) 0.8139(3) 0.0625(16) Uani 1 1 d . . . . .
F38J F 0.7708(4) 0.2318(4) 0.7625(4) 0.0365(19) Uiso 0.3 1 d . . P F 1
F38K F 0.8531(8) 0.1853(5) 0.7843(7) 0.073(4) Uiso 0.3 1 d . . P F 1
F38L F 0.8394(8) 0.2432(6) 0.8444(6) 0.072(3) Uiso 0.3 1 d . . P F 1
F38M F 0.8043(8) 0.2024(7) 0.7615(7) 0.086(4) Uiso 0.3 1 d . . P F 2
F38N F 0.8747(7) 0.2039(5) 0.8294(7) 0.068(4) Uiso 0.3 1 d . . P F 2
F38O F 0.7909(7) 0.2569(5) 0.8317(7) 0.075(3) Uiso 0.3 1 d . . P F 2
F38P F 0.8303(5) 0.1780(3) 0.7636(4) 0.052(2) Uiso 0.4 1 d . . P F 3
F38Q F 0.8662(5) 0.2193(4) 0.8489(4) 0.054(2) Uiso 0.4 1 d . . P F 3
F38R F 0.7747(4) 0.2453(4) 0.7916(5) 0.061(2) Uiso 0.4 1 d . . P F 3
C41D C 0.5404(2) 0.18259(15) 0.90299(18) 0.0285(8) Uani 1 1 d . . . . .
C42D C 0.5793(2) 0.19359(16) 0.95732(18) 0.0316(9) Uani 1 1 d . . . . .
H42D H 0.6208 0.1765 0.9660 0.038 Uiso 1 1 calc R U . . .
C43D C 0.5587(2) 0.22896(17) 0.99908(19) 0.0368(10) Uani 1 1 d . . . . .
C44D C 0.4978(2) 0.25519(17) 0.9881(2) 0.0420(11) Uani 1 1 d . . . . .
H44D H 0.4840 0.2790 1.0158 0.050 Uiso 1 1 calc R U . . .
C45D C 0.4575(2) 0.24519(17) 0.9348(2) 0.0386(10) Uani 1 1 d . . . . .
C46D C 0.4781(2) 0.20959(16) 0.8937(2) 0.0333(9) Uani 1 1 d . . . . .
H46D H 0.4495 0.2033 0.8587 0.040 Uiso 1 1 calc R U . . .
C47D C 0.60792(11) 0.24061(8) 1.05611(8) 0.0562(14) Uani 1 1 d . . . . .
F47J F 0.57604(11) 0.26987(9) 1.09348(9) 0.0620(9) Uani 1 1 calc R . . . .
F47K F 0.66327(12) 0.26429(13) 1.03973(8) 0.0883(13) Uani 1 1 calc R . . . .
F47L F 0.62638(16) 0.19759(8) 1.08373(11) 0.0906(14) Uani 1 1 calc R . . . .
C48D C 0.38917(10) 0.27503(9) 0.92114(14) 0.0578(14) Uani 1 1 d . . . . .
F48J F 0.39559(12) 0.30669(13) 0.8755(2) 0.136(2) Uani 1 1 calc R . . . .
F48K F 0.37525(15) 0.30106(15) 0.96974(16) 0.142(2) Uani 1 1 calc R . . . .
F48L F 0.33855(11) 0.24274(9) 0.90648(17) 0.0854(12) Uani 1 1 calc R . . . .


_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 C4A' 2.099(4) . ?
Rh1 N1A 2.111(4) . ?
Rh1 C3E 2.132(4) . ?
Rh1 C5E 2.145(4) . ?
Rh1 C1E 2.149(4) . ?
Rh1 C2E 2.152(4) . ?
Rh1 C4E 2.163(5) . ?
Rh1 Cl1A 2.4104(12) . ?
C1E C2E 1.419(7) . ?
C1E C5E 1.436(7) . ?
C1E C6E 1.503(7) . ?
C2E C3E 1.444(7) . ?
C2E C7E 1.480(7) . ?
C3E C4E 1.420(7) . ?
C3E C8E 1.491(6) . ?
C4E C5E 1.423(7) . ?
C4E C9E 1.496(7) . ?
C5E C10E 1.497(7) . ?
C6E H6EA 0.9600 . ?
C6E H6EB 0.9600 . ?
C6E H6EC 0.9600 . ?
C7E H7EA 0.9600 . ?
C7E H7EB 0.9600 . ?
C7E H7EC 0.9600 . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 0.9600 . ?
C9E H9EA 0.9600 . ?
C9E H9EB 0.9600 . ?
C9E H9EC 0.9600 . ?
C10E H10A 0.9600 . ?
C10E H10B 0.9600 . ?
C10E H10C 0.9600 . ?
N1A C5A 1.330(6) . ?
N1A N2A 1.353(5) . ?
N2A C3A 1.347(6) . ?
N2A C1A 1.456(6) . ?
C3A C4A 1.362(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.386(8) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C1A N3A' 1.489(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
N1A' C5A' 1.329(5) . ?
N1A' N2A' 1.350(6) . ?
N1A' C8 1.463(6) . ?
N2A' N3A' 1.383(6) . ?
N3A' C4A' 1.355(6) . ?
C4A' C5A' 1.301(5) . ?
C5A' H5A' 0.9300 . ?
C1 C2 1.395(7) . ?
C1 C6 1.404(7) . ?
C1 C7 1.513(7) . ?
C2 C3 1.395(8) . ?
C2 C8 1.518(7) . ?
C3 C4 1.383(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1B' 1.470(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
Rh2 N3B' 2.110(4) . ?
Rh2 N2B 2.118(4) . ?
Rh2 C3F 2.131(6) . ?
Rh2 C1F 2.130(6) . ?
Rh2 C2F 2.137(6) . ?
Rh2 C4F 2.144(5) . ?
Rh2 C5F 2.152(5) . ?
Rh2 Cl1B 2.3836(11) . ?
C1F C2F 1.379(12) . ?
C1F C5F 1.413(8) . ?
C1F C6F 1.504(10) . ?
C2F C3F 1.422(13) . ?
C2F C7F 1.497(10) . ?
C3F C4F 1.424(11) . ?
C3F C8F 1.506(10) . ?
C4F C5F 1.378(8) . ?
C4F C9F 1.496(10) . ?
C5F C10F 1.496(8) . ?
C6F H6FA 0.9600 . ?
C6F H6FB 0.9600 . ?
C6F H6FC 0.9600 . ?
C7F H7FA 0.9600 . ?
C7F H7FB 0.9600 . ?
C7F H7FC 0.9600 . ?
C8F H8FA 0.9600 . ?
C8F H8FB 0.9600 . ?
C8F H8FC 0.9600 . ?
C9F H9FA 0.9600 . ?
C9F H9FB 0.9600 . ?
C9F H9FC 0.9600 . ?
C10F H10D 0.9600 . ?
C10F H10E 0.9600 . ?
C10F H10F 0.9600 . ?
N1B C5B 1.346(6) . ?
N1B N2B 1.352(6) . ?
N1B C1B 1.451(6) . ?
N2B C3B 1.326(6) . ?
C3B C4B 1.388(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.358(8) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
C1B C4B' 1.489(7) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
N1B' N2B' 1.337(5) . ?
N1B' C5B' 1.345(6) . ?
N2B' N3B' 1.320(5) . ?
N3B' C4B' 1.354(6) . ?
C4B' C5B' 1.363(7) . ?
C5B' H5B' 0.9300 . ?
B1C C21C 1.632(6) . ?
B1C C41C 1.642(6) . ?
B1C C31C 1.644(7) . ?
B1C C11C 1.650(6) . ?
C11C C12C 1.395(6) . ?
C11C C16C 1.403(6) . ?
C12C C13C 1.396(6) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.386(8) . ?
C13C C17C 1.563(5) . ?
C14C C15C 1.396(8) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.378(7) . ?
C15C C18C 1.555(6) . ?
C16C H16C 0.9300 . ?
C17C F17A 1.3200 . ?
C17C F17B 1.3200 . ?
C17C F17C 1.3200 . ?
C18C F18A 1.3200 . ?
C18C F18B 1.3200 . ?
C18C F18C 1.3200 . ?
C21C C26C 1.387(6) . ?
C21C C22C 1.404(6) . ?
C22C C23C 1.384(6) . ?
C22C H22C 0.9300 . ?
C23C C24C 1.386(6) . ?
C23C C27C 1.559(4) . ?
C24C C25C 1.385(6) . ?
C24C H24C 0.9300 . ?
C25C C26C 1.395(6) . ?
C25C C28C 1.490(7) . ?
C26C H26C 0.9300 . ?
C27C F27A 1.3200 . ?
C27C F27C 1.3200 . ?
C27C F27B 1.3200 . ?
C28C F28E 1.320(11) . ?
C28C F28H 1.325(11) . ?
C28C F28G 1.333(10) . ?
C28C F28A 1.338(8) . ?
C28C F28F 1.351(10) . ?
C28C F28C 1.351(9) . ?
C28C F28I 1.365(10) . ?
C28C F28D 1.366(11) . ?
C28C F28B 1.367(8) . ?
C31C C32C 1.401(6) . ?
C31C C36C 1.400(6) . ?
C32C C33C 1.389(6) . ?
C32C H32C 0.9300 . ?
C33C C34C 1.389(8) . ?
C33C C37C 1.492(8) . ?
C34C C35C 1.381(8) . ?
C34C H34C 0.9300 . ?
C35C C36C 1.388(7) . ?
C35C C38C 1.544(5) . ?
C36C H36C 0.9300 . ?
C37C F37F 1.25(3) . ?
C37C F37E 1.26(3) . ?
C37C F37D 1.27(3) . ?
C37C F37A 1.316(7) . ?
C37C F37C 1.322(7) . ?
C37C F37B 1.327(7) . ?
C38C F38C 1.3200 . ?
C38C F38A 1.3200 . ?
C38C F38B 1.3200 . ?
C41C C46C 1.390(6) . ?
C41C C42C 1.393(6) . ?
C42C C43C 1.392(6) . ?
C42C H42C 0.9300 . ?
C43C C44C 1.378(7) . ?
C43C C47C 1.461(16) . ?
C43C C47' 1.517(11) . ?
C44C C45C 1.376(6) . ?
C44C H44C 0.9300 . ?
C45C C46C 1.387(6) . ?
C45C C48C 1.495(6) . ?
C46C H46C 0.9300 . ?
C47C F47E 1.000(15) . ?
C47C F47G 1.255(18) . ?
C47C F47A 1.323(13) . ?
C47C F47B 1.341(13) . ?
C47C F47C 1.357(12) . ?
C47C F47H 1.413(15) . ?
C47C F47D 1.475(15) . ?
C47C F47F 1.639(15) . ?
C47' F47B 1.171(13) . ?
C47' F47C 1.177(12) . ?
C47' F47F 1.207(11) . ?
C47' F47G 1.306(13) . ?
C47' F47E 1.328(12) . ?
C47' F47D 1.401(10) . ?
C47' F47H 1.448(11) . ?
C47' F47I 1.458(11) . ?
C47' F47A 1.773(10) . ?
C48C F48D 1.221(18) . ?
C48C F48E 1.23(2) . ?
C48C F48F 1.24(2) . ?
C48C F48A 1.315(6) . ?
C48C F48C 1.327(6) . ?
C48C F48B 1.346(6) . ?
B1D C41D 1.640(6) . ?
B1D C21D 1.641(6) . ?
B1D C11D 1.646(6) . ?
B1D C31D 1.658(6) . ?
C11D C16D 1.397(6) . ?
C11D C12D 1.398(6) . ?
C12D C13D 1.392(6) . ?
C12D H12D 0.9300 . ?
C13D C14D 1.379(7) . ?
C13D C17D 1.557(5) . ?
C14D C15D 1.378(6) . ?
C14D H14D 0.9300 . ?
C15D C16D 1.389(6) . ?
C15D C18D 1.563(4) . ?
C16D H16D 0.9300 . ?
C17D F17D 1.3200 . ?
C17D F17F 1.3200 . ?
C17D F17E 1.3200 . ?
C18D F18E 1.3200 . ?
C18D F18F 1.3200 . ?
C18D F18D 1.3200 . ?
C21D C26D 1.397(6) . ?
C21D C22D 1.403(6) . ?
C22D C23D 1.376(6) . ?
C22D H22D 0.9300 . ?
C23D C24D 1.386(6) . ?
C23D C27D 1.549(4) . ?
C24D C25D 1.383(6) . ?
C24D H24D 0.9300 . ?
C25D C26D 1.393(6) . ?
C25D C28D 1.556(4) . ?
C26D H26D 0.9300 . ?
C27D F27L 1.3200 . ?
C27D F27J 1.3200 . ?
C27D F27K 1.3200 . ?
C28D F28L 1.3200 . ?
C28D F28J 1.3200 . ?
C28D F28K 1.3200 . ?
C31D C32D 1.387(6) . ?
C31D C36D 1.397(6) . ?
C32D C33D 1.402(7) . ?
C32D H32D 0.9300 . ?
C33D C34D 1.375(7) . ?
C33D C37E 1.399(14) . ?
C33D C37D 1.639(14) . ?
C34D C35D 1.378(7) . ?
C34D H34D 0.9300 . ?
C35D C36D 1.395(6) . ?
C35D C38D 1.489(8) . ?
C36D H36D 0.9300 . ?
C37D F37M 1.132(14) . ?
C37D F37O 1.215(13) . ?
C37D F37L 1.252(11) . ?
C37D F37K 1.273(13) . ?
C37D F37J 1.391(12) . ?
C37D F37N 1.672(12) . ?
C37E F37K 1.225(18) . ?
C37E F37N 1.326(11) . ?
C37E F37M 1.363(12) . ?
C37E F37J 1.381(13) . ?
C37E F37O 1.451(11) . ?
C37E F37L 1.745(13) . ?
C38D F38M 1.162(15) . ?
C38D F38R 1.262(10) . ?
C38D F38K 1.294(15) . ?
C38D F38L 1.305(14) . ?
C38D F38N 1.346(14) . ?
C38D F38Q 1.380(10) . ?
C38D F38O 1.412(15) . ?
C38D F38J 1.439(11) . ?
C38D F38P 1.454(11) . ?
C41D C42D 1.395(6) . ?
C41D C46D 1.406(6) . ?
C42D C43D 1.391(6) . ?
C42D H42D 0.9300 . ?
C43D C44D 1.376(7) . ?
C43D C47D 1.549(5) . ?
C44D C45D 1.385(7) . ?
C44D H44D 0.9300 . ?
C45D C46D 1.385(6) . ?
C45D C48D 1.552(5) . ?
C46D H46D 0.9300 . ?
C47D F47J 1.3200 . ?
C47D F47L 1.3200 . ?
C47D F47K 1.3200 . ?
C48D F48K 1.3200 . ?
C48D F48J 1.3200 . ?
C48D F48L 1.3200 . ?

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
C4A' Rh1 N1A 84.78(14) . . ?
C4A' Rh1 C3E 162.81(15) . . ?
N1A Rh1 C3E 110.59(16) . . ?
C4A' Rh1 C5E 101.80(16) . . ?
N1A Rh1 C5E 114.74(17) . . ?
C3E Rh1 C5E 65.33(17) . . ?
C4A' Rh1 C1E 97.32(15) . . ?
N1A Rh1 C1E 153.71(18) . . ?
C3E Rh1 C1E 65.50(17) . . ?
C5E Rh1 C1E 39.09(19) . . ?
C4A' Rh1 C2E 125.97(16) . . ?
N1A Rh1 C2E 149.21(17) . . ?
C3E Rh1 C2E 39.39(18) . . ?
C5E Rh1 C2E 65.02(18) . . ?
C1E Rh1 C2E 38.52(17) . . ?
C4A' Rh1 C4E 135.65(16) . . ?
N1A Rh1 C4E 95.48(16) . . ?
C3E Rh1 C4E 38.60(18) . . ?
C5E Rh1 C4E 38.56(18) . . ?
C1E Rh1 C4E 64.79(19) . . ?
C2E Rh1 C4E 64.73(18) . . ?
C4A' Rh1 Cl1A 88.90(11) . . ?
N1A Rh1 Cl1A 86.33(11) . . ?
C3E Rh1 Cl1A 99.43(13) . . ?
C5E Rh1 Cl1A 156.89(13) . . ?
C1E Rh1 Cl1A 119.84(15) . . ?
C2E Rh1 Cl1A 92.08(13) . . ?
C4E Rh1 Cl1A 135.44(13) . . ?
C2E C1E C5E 108.0(4) . . ?
C2E C1E C6E 125.9(5) . . ?
C5E C1E C6E 126.1(5) . . ?
C2E C1E Rh1 70.9(2) . . ?
C5E C1E Rh1 70.3(2) . . ?
C6E C1E Rh1 125.6(3) . . ?
C1E C2E C3E 108.0(4) . . ?
C1E C2E C7E 125.6(5) . . ?
C3E C2E C7E 126.4(5) . . ?
C1E C2E Rh1 70.6(2) . . ?
C3E C2E Rh1 69.5(2) . . ?
C7E C2E Rh1 126.9(4) . . ?
C4E C3E C2E 107.5(4) . . ?
C4E C3E C8E 127.1(5) . . ?
C2E C3E C8E 125.3(5) . . ?
C4E C3E Rh1 71.9(3) . . ?
C2E C3E Rh1 71.1(2) . . ?
C8E C3E Rh1 125.9(3) . . ?
C3E C4E C5E 108.6(4) . . ?
C3E C4E C9E 125.5(5) . . ?
C5E C4E C9E 125.9(5) . . ?
C3E C4E Rh1 69.5(3) . . ?
C5E C4E Rh1 70.0(3) . . ?
C9E C4E Rh1 126.0(3) . . ?
C4E C5E C1E 107.8(4) . . ?
C4E C5E C10E 126.0(5) . . ?
C1E C5E C10E 125.8(5) . . ?
C4E C5E Rh1 71.4(2) . . ?
C1E C5E Rh1 70.6(3) . . ?
C10E C5E Rh1 129.5(3) . . ?
C1E C6E H6EA 109.5 . . ?
C1E C6E H6EB 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
C1E C6E H6EC 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 109.5 . . ?
C2E C7E H7EA 109.5 . . ?
C2E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C2E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
C3E C8E H8EA 109.5 . . ?
C3E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C3E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C4E C9E H9EA 109.5 . . ?
C4E C9E H9EB 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
C4E C9E H9EC 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C5E C10E H10A 109.5 . . ?
C5E C10E H10B 109.5 . . ?
H10A C10E H10B 109.5 . . ?
C5E C10E H10C 109.5 . . ?
H10A C10E H10C 109.5 . . ?
H10B C10E H10C 109.5 . . ?
C5A N1A N2A 105.8(4) . . ?
C5A N1A Rh1 129.2(4) . . ?
N2A N1A Rh1 124.5(3) . . ?
C3A N2A N1A 110.6(4) . . ?
C3A N2A C1A 128.9(4) . . ?
N1A N2A C1A 120.5(3) . . ?
N2A C3A C4A 107.4(5) . . ?
N2A C3A H3A 126.3 . . ?
C4A C3A H3A 126.3 . . ?
C3A C4A C5A 105.7(5) . . ?
C3A C4A H4A 127.1 . . ?
C5A C4A H4A 127.1 . . ?
N1A C5A C4A 110.4(5) . . ?
N1A C5A H5A 124.8 . . ?
C4A C5A H5A 124.8 . . ?
N2A C1A N3A' 110.7(4) . . ?
N2A C1A H1AA 109.5 . . ?
N3A' C1A H1AA 109.5 . . ?
N2A C1A H1AB 109.5 . . ?
N3A' C1A H1AB 109.5 . . ?
H1AA C1A H1AB 108.1 . . ?
C5A' N1A' N2A' 112.2(4) . . ?
C5A' N1A' C8 120.0(4) . . ?
N2A' N1A' C8 127.5(4) . . ?
N1A' N2A' N3A' 103.6(4) . . ?
C4A' N3A' N2A' 107.4(4) . . ?
C4A' N3A' C1A 120.6(4) . . ?
N2A' N3A' C1A 131.9(4) . . ?
C5A' C4A' N3A' 110.4(4) . . ?
C5A' C4A' Rh1 125.2(3) . . ?
N3A' C4A' Rh1 124.1(3) . . ?
C4A' C5A' N1A' 106.4(3) . . ?
C4A' C5A' H5A' 126.8 . . ?
N1A' C5A' H5A' 126.8 . . ?
C2 C1 C6 118.0(5) . . ?
C2 C1 C7 123.9(4) . . ?
C6 C1 C7 118.1(5) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 C8 117.2(5) . . ?
C1 C2 C8 123.6(5) . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 122.1(6) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
N1B' C7 C1 113.1(4) . . ?
N1B' C7 H7A 109.0 . . ?
C1 C7 H7A 109.0 . . ?
N1B' C7 H7B 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1A' C8 C2 110.0(4) . . ?
N1A' C8 H8A 109.7 . . ?
C2 C8 H8A 109.7 . . ?
N1A' C8 H8B 109.7 . . ?
C2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3B' Rh2 N2B 84.05(15) . . ?
N3B' Rh2 C3F 102.9(3) . . ?
N2B Rh2 C3F 116.2(3) . . ?
N3B' Rh2 C1F 163.49(19) . . ?
N2B Rh2 C1F 110.5(2) . . ?
C3F Rh2 C1F 64.1(3) . . ?
N3B' Rh2 C2F 136.4(4) . . ?
N2B Rh2 C2F 95.7(2) . . ?
C3F Rh2 C2F 38.9(4) . . ?
C1F Rh2 C2F 37.7(3) . . ?
N3B' Rh2 C4F 99.19(18) . . ?
N2B Rh2 C4F 155.1(2) . . ?
C3F Rh2 C4F 38.9(3) . . ?
C1F Rh2 C4F 64.3(2) . . ?
C2F Rh2 C4F 64.9(3) . . ?
N3B' Rh2 C5F 127.74(19) . . ?
N2B Rh2 C5F 148.2(2) . . ?
C3F Rh2 C5F 63.5(2) . . ?
C1F Rh2 C5F 38.5(2) . . ?
C2F Rh2 C5F 63.7(2) . . ?
C4F Rh2 C5F 37.4(2) . . ?
N3B' Rh2 Cl1B 88.68(10) . . ?
N2B Rh2 Cl1B 85.38(10) . . ?
C3F Rh2 Cl1B 156.10(19) . . ?
C1F Rh2 Cl1B 100.0(2) . . ?
C2F Rh2 Cl1B 134.9(4) . . ?
C4F Rh2 Cl1B 119.20(19) . . ?
C5F Rh2 Cl1B 92.82(15) . . ?
C2F C1F C5F 108.2(7) . . ?
C2F C1F C6F 126.0(9) . . ?
C5F C1F C6F 125.7(9) . . ?
C2F C1F Rh2 71.4(4) . . ?
C5F C1F Rh2 71.6(3) . . ?
C6F C1F Rh2 125.7(5) . . ?
C1F C2F C3F 107.7(6) . . ?
C1F C2F C7F 127.1(12) . . ?
C3F C2F C7F 125.2(12) . . ?
C1F C2F Rh2 70.8(3) . . ?
C3F C2F Rh2 70.3(4) . . ?
C7F C2F Rh2 124.7(5) . . ?
C2F C3F C4F 107.7(6) . . ?
C2F C3F C8F 127.2(11) . . ?
C4F C3F C8F 124.9(11) . . ?
C2F C3F Rh2 70.8(4) . . ?
C4F C3F Rh2 71.1(3) . . ?
C8F C3F Rh2 127.5(5) . . ?
C5F C4F C3F 107.1(6) . . ?
C5F C4F C9F 125.6(8) . . ?
C3F C4F C9F 127.2(9) . . ?
C5F C4F Rh2 71.6(3) . . ?
C3F C4F Rh2 70.0(3) . . ?
C9F C4F Rh2 125.6(4) . . ?
C4F C5F C1F 109.2(5) . . ?
C4F C5F C10F 125.7(7) . . ?
C1F C5F C10F 125.1(7) . . ?
C4F C5F Rh2 71.0(3) . . ?
C1F C5F Rh2 69.9(3) . . ?
C10F C5F Rh2 126.6(4) . . ?
C1F C6F H6FA 109.5 . . ?
C1F C6F H6FB 109.5 . . ?
H6FA C6F H6FB 109.5 . . ?
C1F C6F H6FC 109.5 . . ?
H6FA C6F H6FC 109.5 . . ?
H6FB C6F H6FC 109.5 . . ?
C2F C7F H7FA 109.5 . . ?
C2F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C2F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C3F C8F H8FA 109.5 . . ?
C3F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C3F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C4F C9F H9FA 109.5 . . ?
C4F C9F H9FB 109.5 . . ?
H9FA C9F H9FB 109.5 . . ?
C4F C9F H9FC 109.5 . . ?
H9FA C9F H9FC 109.5 . . ?
H9FB C9F H9FC 109.5 . . ?
C5F C10F H10D 109.5 . . ?
C5F C10F H10E 109.5 . . ?
H10D C10F H10E 109.5 . . ?
C5F C10F H10F 109.5 . . ?
H10D C10F H10F 109.5 . . ?
H10E C10F H10F 109.5 . . ?
C5B N1B N2B 110.4(4) . . ?
C5B N1B C1B 128.8(4) . . ?
N2B N1B C1B 120.7(4) . . ?
C3B N2B N1B 105.7(4) . . ?
C3B N2B Rh2 127.8(3) . . ?
N1B N2B Rh2 125.3(3) . . ?
N2B C3B C4B 110.7(5) . . ?
N2B C3B H3B 124.6 . . ?
C4B C3B H3B 124.6 . . ?
C5B C4B C3B 105.3(5) . . ?
C5B C4B H4B 127.4 . . ?
C3B C4B H4B 127.4 . . ?
N1B C5B C4B 107.8(5) . . ?
N1B C5B H5B 126.1 . . ?
C4B C5B H5B 126.1 . . ?
N1B C1B C4B' 110.4(4) . . ?
N1B C1B H1BA 109.6 . . ?
C4B' C1B H1BA 109.6 . . ?
N1B C1B H1BB 109.6 . . ?
C4B' C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
N2B' N1B' C5B' 111.6(4) . . ?
N2B' N1B' C7 120.2(4) . . ?
C5B' N1B' C7 128.2(4) . . ?
N3B' N2B' N1B' 105.5(4) . . ?
N2B' N3B' C4B' 110.5(4) . . ?
N2B' N3B' Rh2 124.8(3) . . ?
C4B' N3B' Rh2 124.6(3) . . ?
N3B' C4B' C5B' 107.1(4) . . ?
N3B' C4B' C1B 121.6(4) . . ?
C5B' C4B' C1B 131.2(4) . . ?
N1B' C5B' C4B' 105.3(4) . . ?
N1B' C5B' H5B' 127.4 . . ?
C4B' C5B' H5B' 127.4 . . ?
C21C B1C C41C 111.6(4) . . ?
C21C B1C C31C 109.9(3) . . ?
C41C B1C C31C 107.7(3) . . ?
C21C B1C C11C 108.3(3) . . ?
C41C B1C C11C 106.6(3) . . ?
C31C B1C C11C 112.8(4) . . ?
C12C C11C C16C 116.0(4) . . ?
C12C C11C B1C 124.6(4) . . ?
C16C C11C B1C 118.6(4) . . ?
C11C C12C C13C 121.8(5) . . ?
C11C C12C H12C 119.1 . . ?
C13C C12C H12C 119.1 . . ?
C14C C13C C12C 120.5(5) . . ?
C14C C13C C17C 120.2(4) . . ?
C12C C13C C17C 119.2(4) . . ?
C13C C14C C15C 118.8(4) . . ?
C13C C14C H14C 120.6 . . ?
C15C C14C H14C 120.6 . . ?
C16C C15C C14C 119.8(5) . . ?
C16C C15C C18C 121.9(4) . . ?
C14C C15C C18C 118.1(4) . . ?
C15C C16C C11C 123.0(5) . . ?
C15C C16C H16C 118.5 . . ?
C11C C16C H16C 118.5 . . ?
F17A C17C F17B 109.5 . . ?
F17A C17C F17C 109.5 . . ?
F17B C17C F17C 109.5 . . ?
F17A C17C C13C 109.5(2) . . ?
F17B C17C C13C 109.5(2) . . ?
F17C C17C C13C 109.5(2) . . ?
F18A C18C F18B 109.5 . . ?
F18A C18C F18C 109.5 . . ?
F18B C18C F18C 109.5 . . ?
F18A C18C C15C 109.5(2) . . ?
F18B C18C C15C 109.5(2) . . ?
F18C C18C C15C 109.5(2) . . ?
C26C C21C C22C 115.6(4) . . ?
C26C C21C B1C 126.0(4) . . ?
C22C C21C B1C 118.5(4) . . ?
C23C C22C C21C 122.7(4) . . ?
C23C C22C H22C 118.7 . . ?
C21C C22C H22C 118.7 . . ?
C22C C23C C24C 120.4(4) . . ?
C22C C23C C27C 117.8(3) . . ?
C24C C23C C27C 121.9(3) . . ?
C25C C24C C23C 118.4(4) . . ?
C25C C24C H24C 120.8 . . ?
C23C C24C H24C 120.8 . . ?
C24C C25C C26C 120.5(4) . . ?
C24C C25C C28C 119.7(4) . . ?
C26C C25C C28C 119.9(4) . . ?
C21C C26C C25C 122.5(4) . . ?
C21C C26C H26C 118.7 . . ?
C25C C26C H26C 118.7 . . ?
F27A C27C F27C 109.5 . . ?
F27A C27C F27B 109.5 . . ?
F27C C27C F27B 109.5 . . ?
F27A C27C C23C 109.47(16) . . ?
F27C C27C C23C 109.47(16) . . ?
F27B C27C C23C 109.47(17) . . ?
F28H C28C F28G 107.2(8) . . ?
F28E C28C F28F 106.3(8) . . ?
F28A C28C F28C 107.6(7) . . ?
F28H C28C F28I 105.0(8) . . ?
F28G C28C F28I 102.5(8) . . ?
F28E C28C F28D 107.1(8) . . ?
F28F C28C F28D 103.2(8) . . ?
F28A C28C F28B 106.7(6) . . ?
F28C C28C F28B 105.9(7) . . ?
F28E C28C C25C 114.9(6) . . ?
F28H C28C C25C 115.4(7) . . ?
F28G C28C C25C 115.7(6) . . ?
F28A C28C C25C 111.3(5) . . ?
F28F C28C C25C 114.6(6) . . ?
F28C C28C C25C 112.2(5) . . ?
F28I C28C C25C 109.7(6) . . ?
F28D C28C C25C 110.0(6) . . ?
F28B C28C C25C 112.7(5) . . ?
C32C C31C C36C 114.9(4) . . ?
C32C C31C B1C 124.3(4) . . ?
C36C C31C B1C 120.8(4) . . ?
C33C C32C C31C 122.9(4) . . ?
C33C C32C H32C 118.6 . . ?
C31C C32C H32C 118.6 . . ?
C34C C33C C32C 120.3(5) . . ?
C34C C33C C37C 120.1(5) . . ?
C32C C33C C37C 119.6(5) . . ?
C35C C34C C33C 118.4(5) . . ?
C35C C34C H34C 120.8 . . ?
C33C C34C H34C 120.8 . . ?
C34C C35C C36C 120.5(5) . . ?
C34C C35C C38C 120.4(5) . . ?
C36C C35C C38C 119.2(5) . . ?
C35C C36C C31C 123.0(5) . . ?
C35C C36C H36C 118.5 . . ?
C31C C36C H36C 118.5 . . ?
F37F C37C F37E 107(2) . . ?
F37F C37C F37D 108(2) . . ?
F37E C37C F37D 106(2) . . ?
F37A C37C F37C 104.7(5) . . ?
F37A C37C F37B 106.6(6) . . ?
F37C C37C F37B 104.1(6) . . ?
F37F C37C C33C 115(3) . . ?
F37E C37C C33C 113.7(19) . . ?
F37D C37C C33C 106.6(19) . . ?
F37A C37C C33C 113.9(5) . . ?
F37C C37C C33C 113.1(5) . . ?
F37B C37C C33C 113.6(4) . . ?
F38C C38C F38A 109.5 . . ?
F38C C38C F38B 109.5 . . ?
F38A C38C F38B 109.5 . . ?
F38C C38C C35C 109.5(3) . . ?
F38A C38C C35C 109.5(2) . . ?
F38B C38C C35C 109.5(2) . . ?
C46C C41C C42C 115.5(4) . . ?
C46C C41C B1C 123.2(4) . . ?
C42C C41C B1C 121.3(4) . . ?
C41C C42C C43C 122.1(4) . . ?
C41C C42C H42C 119.0 . . ?
C43C C42C H42C 119.0 . . ?
C44C C43C C42C 121.1(4) . . ?
C44C C43C C47C 115.0(6) . . ?
C42C C43C C47C 122.4(6) . . ?
C44C C43C C47' 121.1(5) . . ?
C42C C43C C47' 117.5(5) . . ?
C47C C43C C47' 18.8(5) . . ?
C45C C44C C43C 117.8(4) . . ?
C45C C44C H44C 121.1 . . ?
C43C C44C H44C 121.1 . . ?
C44C C45C C46C 120.9(4) . . ?
C44C C45C C48C 120.4(4) . . ?
C46C C45C C48C 118.7(4) . . ?
C45C C46C C41C 122.6(4) . . ?
C45C C46C H46C 118.7 . . ?
C41C C46C H46C 118.7 . . ?
F47A C47C F47B 105.0(11) . . ?
F47A C47C F47C 105.6(11) . . ?
F47B C47C F47C 96.0(10) . . ?
F47G C47C F47H 119.9(14) . . ?
F47E C47C C43C 133.0(13) . . ?
F47G C47C C43C 123.2(13) . . ?
F47A C47C C43C 120.1(9) . . ?
F47B C47C C43C 114.3(10) . . ?
F47C C47C C43C 112.8(9) . . ?
F47H C47C C43C 115.1(9) . . ?
F47E C47C F47D 116.3(15) . . ?
C43C C47C F47D 107.2(9) . . ?
F47E C47C F47F 99.0(12) . . ?
C43C C47C F47F 100.6(8) . . ?
F47D C47C F47F 86.5(8) . . ?
F47B C47' F47C 117.3(12) . . ?
F47F C47' F47E 107.8(10) . . ?
F47F C47' F47D 109.9(9) . . ?
F47E C47' F47D 101.7(9) . . ?
F47G C47' F47H 113.9(10) . . ?
F47G C47' F47I 109.0(10) . . ?
F47H C47' F47I 95.9(8) . . ?
F47B C47' C43C 121.8(9) . . ?
F47C C47' C43C 120.8(8) . . ?
F47F C47' C43C 122.0(8) . . ?
F47G C47' C43C 115.5(9) . . ?
F47E C47' C43C 105.3(8) . . ?
F47D C47' C43C 108.1(7) . . ?
F47H C47' C43C 109.7(7) . . ?
F47I C47' C43C 111.1(7) . . ?
F47B C47' F47A 89.3(7) . . ?
F47C C47' F47A 90.3(7) . . ?
C43C C47' F47A 94.0(5) . . ?
C47C F47A C47' 7.3(8) . . ?
C47' F47B C47C 21.2(6) . . ?
C47' F47C C47C 20.8(6) . . ?
C47' F47D C47C 19.4(5) . . ?
C47C F47E C47' 18.2(9) . . ?
C47' F47F C47C 9.5(7) . . ?
C47C F47G C47' 22.0(6) . . ?
C47C F47H C47' 19.7(5) . . ?
F48D C48C F48E 111.3(16) . . ?
F48D C48C F48F 109.1(16) . . ?
F48E C48C F48F 105.1(16) . . ?
F48A C48C F48C 106.8(5) . . ?
F48A C48C F48B 104.0(5) . . ?
F48C C48C F48B 103.8(5) . . ?
F48D C48C C45C 114.1(12) . . ?
F48E C48C C45C 108.3(15) . . ?
F48F C48C C45C 108.4(15) . . ?
F48A C48C C45C 114.3(4) . . ?
F48C C48C C45C 114.2(4) . . ?
F48B C48C C45C 112.7(4) . . ?
C41D B1D C21D 109.3(3) . . ?
C41D B1D C11D 111.2(3) . . ?
C21D B1D C11D 109.7(3) . . ?
C41D B1D C31D 106.7(3) . . ?
C21D B1D C31D 109.6(3) . . ?
C11D B1D C31D 110.3(3) . . ?
C16D C11D C12D 115.1(4) . . ?
C16D C11D B1D 122.9(4) . . ?
C12D C11D B1D 122.0(4) . . ?
C13D C12D C11D 122.6(4) . . ?
C13D C12D H12D 118.7 . . ?
C11D C12D H12D 118.7 . . ?
C14D C13D C12D 120.6(4) . . ?
C14D C13D C17D 120.9(4) . . ?
C12D C13D C17D 118.5(4) . . ?
C15D C14D C13D 118.1(4) . . ?
C15D C14D H14D 120.9 . . ?
C13D C14D H14D 120.9 . . ?
C14D C15D C16D 120.9(4) . . ?
C14D C15D C18D 118.1(3) . . ?
C16D C15D C18D 121.0(3) . . ?
C15D C16D C11D 122.6(4) . . ?
C15D C16D H16D 118.7 . . ?
C11D C16D H16D 118.7 . . ?
F17D C17D F17F 109.5 . . ?
F17D C17D F17E 109.5 . . ?
F17F C17D F17E 109.5 . . ?
F17D C17D C13D 109.5(2) . . ?
F17F C17D C13D 109.5(2) . . ?
F17E C17D C13D 109.5(2) . . ?
F18E C18D F18F 109.5 . . ?
F18E C18D F18D 109.5 . . ?
F18F C18D F18D 109.5 . . ?
F18E C18D C15D 109.47(17) . . ?
F18F C18D C15D 109.47(17) . . ?
F18D C18D C15D 109.47(17) . . ?
C26D C21D C22D 114.9(4) . . ?
C26D C21D B1D 123.9(4) . . ?
C22D C21D B1D 121.2(3) . . ?
C23D C22D C21D 123.2(4) . . ?
C23D C22D H22D 118.4 . . ?
C21D C22D H22D 118.4 . . ?
C22D C23D C24D 120.6(4) . . ?
C22D C23D C27D 118.7(3) . . ?
C24D C23D C27D 120.7(3) . . ?
C25D C24D C23D 118.0(4) . . ?
C25D C24D H24D 121.0 . . ?
C23D C24D H24D 121.0 . . ?
C24D C25D C26D 120.8(4) . . ?
C24D C25D C28D 119.0(4) . . ?
C26D C25D C28D 120.2(4) . . ?
C25D C26D C21D 122.4(4) . . ?
C25D C26D H26D 118.8 . . ?
C21D C26D H26D 118.8 . . ?
F27L C27D F27J 109.5 . . ?
F27L C27D F27K 109.5 . . ?
F27J C27D F27K 109.5 . . ?
F27L C27D C23D 109.47(17) . . ?
F27J C27D C23D 109.47(16) . . ?
F27K C27D C23D 109.47(16) . . ?
F28L C28D F28J 109.5 . . ?
F28L C28D F28K 109.5 . . ?
F28J C28D F28K 109.5 . . ?
F28L C28D C25D 109.47(18) . . ?
F28J C28D C25D 109.47(18) . . ?
F28K C28D C25D 109.47(18) . . ?
C32D C31D C36D 115.8(4) . . ?
C32D C31D B1D 120.7(4) . . ?
C36D C31D B1D 123.0(4) . . ?
C31D C32D C33D 122.3(4) . . ?
C31D C32D H32D 118.9 . . ?
C33D C32D H32D 118.9 . . ?
C34D C33D C37E 114.7(6) . . ?
C34D C33D C32D 120.7(5) . . ?
C37E C33D C32D 124.1(6) . . ?
C34D C33D C37D 125.7(5) . . ?
C37E C33D C37D 16.6(6) . . ?
C32D C33D C37D 113.3(5) . . ?
C33D C34D C35D 118.3(4) . . ?
C33D C34D H34D 120.8 . . ?
C35D C34D H34D 120.8 . . ?
C34D C35D C36D 120.8(4) . . ?
C34D C35D C38D 119.1(5) . . ?
C36D C35D C38D 120.1(5) . . ?
C35D C36D C31D 122.2(4) . . ?
C35D C36D H36D 118.9 . . ?
C31D C36D H36D 118.9 . . ?
F37M C37D F37O 134.4(13) . . ?
F37L C37D F37K 114.3(12) . . ?
F37L C37D F37J 103.6(9) . . ?
F37K C37D F37J 110.7(11) . . ?
F37M C37D C33D 115.5(10) . . ?
F37O C37D C33D 108.6(9) . . ?
F37L C37D C33D 117.2(10) . . ?
F37K C37D C33D 108.5(11) . . ?
F37J C37D C33D 101.5(8) . . ?
F37M C37D F37N 99.1(9) . . ?
F37O C37D F37N 90.3(8) . . ?
C33D C37D F37N 91.8(6) . . ?
F37N C37E F37M 107.1(10) . . ?
F37K C37E F37J 114.5(13) . . ?
F37K C37E C33D 129.4(11) . . ?
F37N C37E C33D 121.6(9) . . ?
F37M C37E C33D 117.3(9) . . ?
F37J C37E C33D 115.6(9) . . ?
F37N C37E F37O 96.4(8) . . ?
F37M C37E F37O 100.5(9) . . ?
C33D C37E F37O 109.8(8) . . ?
F37K C37E F37L 89.5(10) . . ?
F37J C37E F37L 82.5(7) . . ?
C33D C37E F37L 103.4(7) . . ?
C37E F37J C37D 20.7(6) . . ?
C37E F37K C37D 22.9(8) . . ?
C37D F37L C37E 2.8(9) . . ?
C37D F37M C37E 20.5(7) . . ?
C37E F37N C37D 13.8(8) . . ?
C37D F37O C37E 19.0(7) . . ?
F38K C38D F38L 104.3(10) . . ?
F38M C38D F38N 101.6(11) . . ?
F38R C38D F38Q 113.1(8) . . ?
F38M C38D F38O 112.4(12) . . ?
F38N C38D F38O 102.3(9) . . ?
F38K C38D F38J 96.4(9) . . ?
F38L C38D F38J 105.0(9) . . ?
F38R C38D F38P 107.2(8) . . ?
F38Q C38D F38P 104.1(7) . . ?
F38M C38D C35D 117.8(9) . . ?
F38R C38D C35D 114.7(6) . . ?
F38K C38D C35D 115.4(8) . . ?
F38L C38D C35D 117.5(8) . . ?
F38N C38D C35D 114.6(8) . . ?
F38Q C38D C35D 110.0(6) . . ?
F38O C38D C35D 107.2(7) . . ?
F38J C38D C35D 115.4(5) . . ?
F38P C38D C35D 106.9(5) . . ?
C42D C41D C46D 114.9(4) . . ?
C42D C41D B1D 121.6(4) . . ?
C46D C41D B1D 123.4(4) . . ?
C43D C42D C41D 122.9(4) . . ?
C43D C42D H42D 118.5 . . ?
C41D C42D H42D 118.5 . . ?
C44D C43D C42D 120.6(4) . . ?
C44D C43D C47D 120.7(4) . . ?
C42D C43D C47D 118.6(4) . . ?
C43D C44D C45D 118.3(4) . . ?
C43D C44D H44D 120.9 . . ?
C45D C44D H44D 120.9 . . ?
C44D C45D C46D 120.8(4) . . ?
C44D C45D C48D 119.1(4) . . ?
C46D C45D C48D 120.2(4) . . ?
C45D C46D C41D 122.5(4) . . ?
C45D C46D H46D 118.7 . . ?
C41D C46D H46D 118.7 . . ?
F47J C47D F47L 109.5 . . ?
F47J C47D F47K 109.5 . . ?
F47L C47D F47K 109.5 . . ?
F47J C47D C43D 109.47(18) . . ?
F47L C47D C43D 109.47(19) . . ?
F47K C47D C43D 109.47(18) . . ?
F48K C48D F48J 109.5 . . ?
F48K C48D F48L 109.5 . . ?
F48J C48D F48L 109.5 . . ?
F48K C48D C45D 109.5(2) . . ?
F48J C48D C45D 109.5(2) . . ?
F48L C48D C45D 109.47(19) . . ?

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
C5E C1E C2E C3E 1.1(5) . . . . ?
C6E C1E C2E C3E 179.7(4) . . . . ?
Rh1 C1E C2E C3E -59.7(3) . . . . ?
C5E C1E C2E C7E -177.1(4) . . . . ?
C6E C1E C2E C7E 1.5(8) . . . . ?
Rh1 C1E C2E C7E 122.1(5) . . . . ?
C5E C1E C2E Rh1 60.8(3) . . . . ?
C6E C1E C2E Rh1 -120.6(5) . . . . ?
C1E C2E C3E C4E -2.6(5) . . . . ?
C7E C2E C3E C4E 175.5(5) . . . . ?
Rh1 C2E C3E C4E -63.1(3) . . . . ?
C1E C2E C3E C8E -178.5(4) . . . . ?
C7E C2E C3E C8E -0.4(8) . . . . ?
Rh1 C2E C3E C8E 121.1(5) . . . . ?
C1E C2E C3E Rh1 60.4(3) . . . . ?
C7E C2E C3E Rh1 -121.5(5) . . . . ?
C2E C3E C4E C5E 3.2(5) . . . . ?
C8E C3E C4E C5E 179.0(4) . . . . ?
Rh1 C3E C4E C5E -59.3(3) . . . . ?
C2E C3E C4E C9E -177.2(4) . . . . ?
C8E C3E C4E C9E -1.5(8) . . . . ?
Rh1 C3E C4E C9E 120.2(5) . . . . ?
C2E C3E C4E Rh1 62.5(3) . . . . ?
C8E C3E C4E Rh1 -121.7(5) . . . . ?
C3E C4E C5E C1E -2.6(5) . . . . ?
C9E C4E C5E C1E 177.9(4) . . . . ?
Rh1 C4E C5E C1E -61.6(3) . . . . ?
C3E C4E C5E C10E -175.2(4) . . . . ?
C9E C4E C5E C10E 5.2(8) . . . . ?
Rh1 C4E C5E C10E 125.8(5) . . . . ?
C3E C4E C5E Rh1 59.0(3) . . . . ?
C9E C4E C5E Rh1 -120.6(5) . . . . ?
C2E C1E C5E C4E 0.9(5) . . . . ?
C6E C1E C5E C4E -177.7(4) . . . . ?
Rh1 C1E C5E C4E 62.1(3) . . . . ?
C2E C1E C5E C10E 173.6(4) . . . . ?
C6E C1E C5E C10E -5.0(7) . . . . ?
Rh1 C1E C5E C10E -125.2(5) . . . . ?
C2E C1E C5E Rh1 -61.2(3) . . . . ?
C6E C1E C5E Rh1 120.2(5) . . . . ?
C5A N1A N2A C3A -1.1(5) . . . . ?
Rh1 N1A N2A C3A 172.2(3) . . . . ?
C5A N1A N2A C1A 178.8(4) . . . . ?
Rh1 N1A N2A C1A -8.0(6) . . . . ?
N1A N2A C3A C4A 1.2(6) . . . . ?
C1A N2A C3A C4A -178.6(4) . . . . ?
N2A C3A C4A C5A -0.8(6) . . . . ?
N2A N1A C5A C4A 0.6(6) . . . . ?
Rh1 N1A C5A C4A -172.2(4) . . . . ?
C3A C4A C5A N1A 0.1(6) . . . . ?
C3A N2A C1A N3A' -122.9(5) . . . . ?
N1A N2A C1A N3A' 57.3(5) . . . . ?
C5A' N1A' N2A' N3A' 0.7(5) . . . . ?
C8 N1A' N2A' N3A' 174.5(4) . . . . ?
N1A' N2A' N3A' C4A' -0.8(5) . . . . ?
N1A' N2A' N3A' C1A 178.7(5) . . . . ?
N2A C1A N3A' C4A' -57.4(5) . . . . ?
N2A C1A N3A' N2A' 123.2(5) . . . . ?
N2A' N3A' C4A' C5A' 0.6(5) . . . . ?
C1A N3A' C4A' C5A' -179.0(4) . . . . ?
N2A' N3A' C4A' Rh1 -172.9(3) . . . . ?
C1A N3A' C4A' Rh1 7.6(6) . . . . ?
N3A' C4A' C5A' N1A' -0.1(5) . . . . ?
Rh1 C4A' C5A' N1A' 173.3(3) . . . . ?
N2A' N1A' C5A' C4A' -0.4(5) . . . . ?
C8 N1A' C5A' C4A' -174.7(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C7 C1 C2 C3 -177.9(5) . . . . ?
C6 C1 C2 C8 -178.6(5) . . . . ?
C7 C1 C2 C8 2.9(8) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C8 C2 C3 C4 178.6(5) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C4 C5 C6 C1 -1.0(10) . . . . ?
C2 C1 C6 C5 0.2(9) . . . . ?
C7 C1 C6 C5 178.8(5) . . . . ?
C2 C1 C7 N1B' -104.5(6) . . . . ?
C6 C1 C7 N1B' 77.0(6) . . . . ?
C5A' N1A' C8 C2 91.0(5) . . . . ?
N2A' N1A' C8 C2 -82.3(6) . . . . ?
C3 C2 C8 N1A' -60.3(6) . . . . ?
C1 C2 C8 N1A' 118.9(5) . . . . ?
C5F C1F C2F C3F 1.6(7) . . . . ?
C6F C1F C2F C3F 177.9(6) . . . . ?
Rh2 C1F C2F C3F -60.9(5) . . . . ?
C5F C1F C2F C7F -177.9(6) . . . . ?
C6F C1F C2F C7F -1.6(11) . . . . ?
Rh2 C1F C2F C7F 119.6(7) . . . . ?
C5F C1F C2F Rh2 62.5(4) . . . . ?
C6F C1F C2F Rh2 -121.2(7) . . . . ?
C1F C2F C3F C4F -0.5(7) . . . . ?
C7F C2F C3F C4F 179.0(6) . . . . ?
Rh2 C2F C3F C4F -61.8(4) . . . . ?
C1F C2F C3F C8F -175.7(6) . . . . ?
C7F C2F C3F C8F 3.8(11) . . . . ?
Rh2 C2F C3F C8F 123.0(7) . . . . ?
C1F C2F C3F Rh2 61.3(4) . . . . ?
C7F C2F C3F Rh2 -119.2(7) . . . . ?
C2F C3F C4F C5F -0.7(6) . . . . ?
C8F C3F C4F C5F 174.6(6) . . . . ?
Rh2 C3F C4F C5F -62.4(4) . . . . ?
C2F C3F C4F C9F -178.2(6) . . . . ?
C8F C3F C4F C9F -3.0(10) . . . . ?
Rh2 C3F C4F C9F 120.1(6) . . . . ?
C2F C3F C4F Rh2 61.7(4) . . . . ?
C8F C3F C4F Rh2 -123.1(7) . . . . ?
C3F C4F C5F C1F 1.7(6) . . . . ?
C9F C4F C5F C1F 179.3(5) . . . . ?
Rh2 C4F C5F C1F -59.7(4) . . . . ?
C3F C4F C5F C10F -176.6(6) . . . . ?
C9F C4F C5F C10F 0.9(9) . . . . ?
Rh2 C4F C5F C10F 122.0(6) . . . . ?
C3F C4F C5F Rh2 61.4(4) . . . . ?
C9F C4F C5F Rh2 -121.1(6) . . . . ?
C2F C1F C5F C4F -2.1(6) . . . . ?
C6F C1F C5F C4F -178.4(6) . . . . ?
Rh2 C1F C5F C4F 60.3(4) . . . . ?
C2F C1F C5F C10F 176.3(6) . . . . ?
C6F C1F C5F C10F 0.0(9) . . . . ?
Rh2 C1F C5F C10F -121.3(6) . . . . ?
C2F C1F C5F Rh2 -62.4(4) . . . . ?
C6F C1F C5F Rh2 121.2(6) . . . . ?
C5B N1B N2B C3B 0.6(5) . . . . ?
C1B N1B N2B C3B 178.8(4) . . . . ?
C5B N1B N2B Rh2 169.0(3) . . . . ?
C1B N1B N2B Rh2 -12.7(6) . . . . ?
N1B N2B C3B C4B -1.0(6) . . . . ?
Rh2 N2B C3B C4B -169.1(4) . . . . ?
N2B C3B C4B C5B 1.1(6) . . . . ?
N2B N1B C5B C4B 0.1(6) . . . . ?
C1B N1B C5B C4B -177.9(5) . . . . ?
C3B C4B C5B N1B -0.7(6) . . . . ?
C5B N1B C1B C4B' -123.6(5) . . . . ?
N2B N1B C1B C4B' 58.5(6) . . . . ?
C1 C7 N1B' N2B' 91.0(5) . . . . ?
C1 C7 N1B' C5B' -88.2(6) . . . . ?
C5B' N1B' N2B' N3B' -0.8(5) . . . . ?
C7 N1B' N2B' N3B' 179.9(4) . . . . ?
N1B' N2B' N3B' C4B' 1.1(5) . . . . ?
N1B' N2B' N3B' Rh2 177.7(3) . . . . ?
N2B' N3B' C4B' C5B' -1.0(5) . . . . ?
Rh2 N3B' C4B' C5B' -177.6(3) . . . . ?
N2B' N3B' C4B' C1B -179.8(4) . . . . ?
Rh2 N3B' C4B' C1B 3.6(6) . . . . ?
N1B C1B C4B' N3B' -53.9(6) . . . . ?
N1B C1B C4B' C5B' 127.7(6) . . . . ?
N2B' N1B' C5B' C4B' 0.2(5) . . . . ?
C7 N1B' C5B' C4B' 179.4(4) . . . . ?
N3B' C4B' C5B' N1B' 0.5(5) . . . . ?
C1B C4B' C5B' N1B' 179.1(5) . . . . ?
C21C B1C C11C C12C -152.9(4) . . . . ?
C41C B1C C11C C12C 86.9(5) . . . . ?
C31C B1C C11C C12C -31.1(6) . . . . ?
C21C B1C C11C C16C 37.2(5) . . . . ?
C41C B1C C11C C16C -83.0(5) . . . . ?
C31C B1C C11C C16C 159.0(4) . . . . ?
C16C C11C C12C C13C 1.6(6) . . . . ?
B1C C11C C12C C13C -168.4(4) . . . . ?
C11C C12C C13C C14C -1.5(7) . . . . ?
C11C C12C C13C C17C 178.8(4) . . . . ?
C12C C13C C14C C15C 0.6(8) . . . . ?
C17C C13C C14C C15C -179.7(4) . . . . ?
C13C C14C C15C C16C 0.1(8) . . . . ?
C13C C14C C15C C18C 174.7(4) . . . . ?
C14C C15C C16C C11C 0.2(8) . . . . ?
C18C C15C C16C C11C -174.3(4) . . . . ?
C12C C11C C16C C15C -1.0(7) . . . . ?
B1C C11C C16C C15C 169.7(4) . . . . ?
C14C C13C C17C F17A -91.8(5) . . . . ?
C12C C13C C17C F17A 87.9(5) . . . . ?
C14C C13C C17C F17B 148.2(4) . . . . ?
C12C C13C C17C F17B -32.1(5) . . . . ?
C14C C13C C17C F17C 28.2(5) . . . . ?
C12C C13C C17C F17C -152.1(4) . . . . ?
C16C C15C C18C F18A -20.7(5) . . . . ?
C14C C15C C18C F18A 164.8(4) . . . . ?
C16C C15C C18C F18B -140.7(4) . . . . ?
C14C C15C C18C F18B 44.8(5) . . . . ?
C16C C15C C18C F18C 99.3(5) . . . . ?
C14C C15C C18C F18C -75.2(5) . . . . ?
C41C B1C C21C C26C -9.2(6) . . . . ?
C31C B1C C21C C26C 110.1(4) . . . . ?
C11C B1C C21C C26C -126.3(4) . . . . ?
C41C B1C C21C C22C 170.2(4) . . . . ?
C31C B1C C21C C22C -70.4(5) . . . . ?
C11C B1C C21C C22C 53.2(5) . . . . ?
C26C C21C C22C C23C -1.3(6) . . . . ?
B1C C21C C22C C23C 179.2(4) . . . . ?
C21C C22C C23C C24C 1.4(6) . . . . ?
C21C C22C C23C C27C -178.5(3) . . . . ?
C22C C23C C24C C25C -0.5(6) . . . . ?
C27C C23C C24C C25C 179.4(3) . . . . ?
C23C C24C C25C C26C -0.4(6) . . . . ?
C23C C24C C25C C28C 178.7(4) . . . . ?
C22C C21C C26C C25C 0.4(6) . . . . ?
B1C C21C C26C C25C 179.8(4) . . . . ?
C24C C25C C26C C21C 0.5(6) . . . . ?
C28C C25C C26C C21C -178.6(4) . . . . ?
C22C C23C C27C F27A -60.4(4) . . . . ?
C24C C23C C27C F27A 119.6(3) . . . . ?
C22C C23C C27C F27C 59.6(4) . . . . ?
C24C C23C C27C F27C -120.4(3) . . . . ?
C22C C23C C27C F27B 179.6(3) . . . . ?
C24C C23C C27C F27B -0.4(4) . . . . ?
C24C C25C C28C F28E -33.8(9) . . . . ?
C26C C25C C28C F28E 145.4(8) . . . . ?
C24C C25C C28C F28H 30.5(10) . . . . ?
C26C C25C C28C F28H -150.4(9) . . . . ?
C24C C25C C28C F28G 156.8(8) . . . . ?
C26C C25C C28C F28G -24.1(9) . . . . ?
C24C C25C C28C F28A 120.6(7) . . . . ?
C26C C25C C28C F28A -60.2(7) . . . . ?
C24C C25C C28C F28F -157.3(8) . . . . ?
C26C C25C C28C F28F 21.9(9) . . . . ?
C24C C25C C28C F28C -118.7(7) . . . . ?
C26C C25C C28C F28C 60.4(8) . . . . ?
C24C C25C C28C F28I -87.8(8) . . . . ?
C26C C25C C28C F28I 91.3(8) . . . . ?
C24C C25C C28C F28D 87.1(8) . . . . ?
C26C C25C C28C F28D -93.8(8) . . . . ?
C24C C25C C28C F28B 0.8(8) . . . . ?
C26C C25C C28C F28B 179.9(6) . . . . ?
C21C B1C C31C C32C 10.3(6) . . . . ?
C41C B1C C31C C32C 132.0(4) . . . . ?
C11C B1C C31C C32C -110.7(4) . . . . ?
C21C B1C C31C C36C -168.6(4) . . . . ?
C41C B1C C31C C36C -46.9(5) . . . . ?
C11C B1C C31C C36C 70.5(5) . . . . ?
C36C C31C C32C C33C -1.9(6) . . . . ?
B1C C31C C32C C33C 179.2(4) . . . . ?
C31C C32C C33C C34C 0.6(7) . . . . ?
C31C C32C C33C C37C -180.0(4) . . . . ?
C32C C33C C34C C35C 0.5(7) . . . . ?
C37C C33C C34C C35C -178.8(5) . . . . ?
C33C C34C C35C C36C -0.3(8) . . . . ?
C33C C34C C35C C38C 178.3(4) . . . . ?
C34C C35C C36C C31C -1.1(8) . . . . ?
C38C C35C C36C C31C -179.8(4) . . . . ?
C32C C31C C36C C35C 2.1(7) . . . . ?
B1C C31C C36C C35C -179.0(4) . . . . ?
C34C C33C C37C F37F 29(3) . . . . ?
C32C C33C C37C F37F -150(3) . . . . ?
C34C C33C C37C F37E 153(2) . . . . ?
C32C C33C C37C F37E -27(2) . . . . ?
C34C C33C C37C F37D -90(2) . . . . ?
C32C C33C C37C F37D 90(2) . . . . ?
C34C C33C C37C F37A -27.7(8) . . . . ?
C32C C33C C37C F37A 152.9(6) . . . . ?
C34C C33C C37C F37C 91.6(7) . . . . ?
C32C C33C C37C F37C -87.8(6) . . . . ?
C34C C33C C37C F37B -150.0(6) . . . . ?
C32C C33C C37C F37B 30.6(8) . . . . ?
C34C C35C C38C F38C 16.2(5) . . . . ?
C36C C35C C38C F38C -165.1(4) . . . . ?
C34C C35C C38C F38A -103.8(5) . . . . ?
C36C C35C C38C F38A 74.9(5) . . . . ?
C34C C35C C38C F38B 136.2(5) . . . . ?
C36C C35C C38C F38B -45.1(5) . . . . ?
C21C B1C C41C C46C -104.9(5) . . . . ?
C31C B1C C41C C46C 134.5(4) . . . . ?
C11C B1C C41C C46C 13.2(6) . . . . ?
C21C B1C C41C C42C 76.1(5) . . . . ?
C31C B1C C41C C42C -44.5(5) . . . . ?
C11C B1C C41C C42C -165.8(4) . . . . ?
C46C C41C C42C C43C -0.8(7) . . . . ?
B1C C41C C42C C43C 178.3(4) . . . . ?
C41C C42C C43C C44C -0.1(7) . . . . ?
C41C C42C C43C C47C -165.3(6) . . . . ?
C41C C42C C43C C47' 173.6(5) . . . . ?
C42C C43C C44C C45C 0.0(7) . . . . ?
C47C C43C C44C C45C 166.3(6) . . . . ?
C47' C43C C44C C45C -173.5(5) . . . . ?
C43C C44C C45C C46C 1.0(7) . . . . ?
C43C C44C C45C C48C -179.7(4) . . . . ?
C44C C45C C46C C41C -2.0(7) . . . . ?
C48C C45C C46C C41C 178.7(4) . . . . ?
C42C C41C C46C C45C 1.8(6) . . . . ?
B1C C41C C46C C45C -177.3(4) . . . . ?
C44C C43C C47C F47E -113.3(17) . . . . ?
C42C C43C C47C F47E 52.7(19) . . . . ?
C47' C43C C47C F47E 133(3) . . . . ?
C44C C43C C47C F47G 31.8(14) . . . . ?
C42C C43C C47C F47G -162.1(11) . . . . ?
C47' C43C C47C F47G -81.9(19) . . . . ?
C44C C43C C47C F47A -67.0(11) . . . . ?
C42C C43C C47C F47A 99.1(10) . . . . ?
C47' C43C C47C F47A 179(2) . . . . ?
C44C C43C C47C F47B 59.2(11) . . . . ?
C42C C43C C47C F47B -134.7(9) . . . . ?
C47' C43C C47C F47B -54.5(16) . . . . ?
C44C C43C C47C F47C 167.5(8) . . . . ?
C42C C43C C47C F47C -26.4(12) . . . . ?
C47' C43C C47C F47C 53.8(15) . . . . ?
C44C C43C C47C F47H -164.0(8) . . . . ?
C42C C43C C47C F47H 2.0(12) . . . . ?
C47' C43C C47C F47H 82.3(18) . . . . ?
C44C C43C C47C F47D 43.9(10) . . . . ?
C42C C43C C47C F47D -150.0(7) . . . . ?
C47' C43C C47C F47D -69.8(17) . . . . ?
C44C C43C C47C F47F 133.5(7) . . . . ?
C42C C43C C47C F47F -60.4(9) . . . . ?
C47' C43C C47C F47F 19.8(14) . . . . ?
C44C C43C C47' F47B 15.3(12) . . . . ?
C42C C43C C47' F47B -158.4(9) . . . . ?
C47C C43C C47' F47B 91.3(19) . . . . ?
C44C C43C C47' F47C -169.1(8) . . . . ?
C42C C43C C47' F47C 17.2(10) . . . . ?
C47C C43C C47' F47C -93.2(19) . . . . ?
C44C C43C C47' F47F 136.4(9) . . . . ?
C42C C43C C47' F47F -37.3(11) . . . . ?
C47C C43C C47' F47F -148(2) . . . . ?
C44C C43C C47' F47G -13.9(12) . . . . ?
C42C C43C C47' F47G 172.4(9) . . . . ?
C47C C43C C47' F47G 62.0(18) . . . . ?
C44C C43C C47' F47E -100.6(8) . . . . ?
C42C C43C C47' F47E 85.7(8) . . . . ?
C47C C43C C47' F47E -24.7(17) . . . . ?
C44C C43C C47' F47D 7.5(9) . . . . ?
C42C C43C C47' F47D -166.2(6) . . . . ?
C47C C43C C47' F47D 83.4(19) . . . . ?
C44C C43C C47' F47H -144.3(6) . . . . ?
C42C C43C C47' F47H 42.0(8) . . . . ?
C47C C43C C47' F47H -68.4(17) . . . . ?
C44C C43C C47' F47I 110.9(7) . . . . ?
C42C C43C C47' F47I -62.9(8) . . . . ?
C47C C43C C47' F47I -173(2) . . . . ?
C44C C43C C47' F47A -76.3(6) . . . . ?
C42C C43C C47' F47A 109.9(5) . . . . ?
C47C C43C C47' F47A -0.4(16) . . . . ?
F47E C47C F47A C47' -56(5) . . . . ?
F47G C47C F47A C47' 58(5) . . . . ?
F47B C47C F47A C47' 51(4) . . . . ?
F47C C47C F47A C47' -50(4) . . . . ?
F47H C47C F47A C47' -63(5) . . . . ?
C43C C47C F47A C47' -178(100) . . . . ?
F47D C47C F47A C47' 66(5) . . . . ?
F47F C47C F47A C47' -28(4) . . . . ?
F47B C47' F47A C47C -121(5) . . . . ?
F47C C47' F47A C47C 122(5) . . . . ?
F47F C47' F47A C47C 143(5) . . . . ?
F47G C47' F47A C47C -115(5) . . . . ?
F47E C47' F47A C47C 118(5) . . . . ?
F47D C47' F47A C47C -107(5) . . . . ?
F47H C47' F47A C47C 111(5) . . . . ?
F47I C47' F47A C47C 166(6) . . . . ?
C43C C47' F47A C47C 1(5) . . . . ?
F47C C47' F47B C47C 107(3) . . . . ?
F47F C47' F47B C47C 150(3) . . . . ?
F47G C47' F47B C47C 7(4) . . . . ?
F47E C47' F47B C47C 40(2) . . . . ?
F47D C47' F47B C47C -48(4) . . . . ?
F47H C47' F47B C47C 79(2) . . . . ?
F47I C47' F47B C47C 172(3) . . . . ?
C43C C47' F47B C47C -77(3) . . . . ?
F47A C47' F47B C47C 17(2) . . . . ?
F47E C47C F47B C47' -115(3) . . . . ?
F47G C47C F47B C47' -173(4) . . . . ?
F47A C47C F47B C47' -156(3) . . . . ?
F47C C47C F47B C47' -48(2) . . . . ?
F47H C47C F47B C47' -66(2) . . . . ?
C43C C47C F47B C47' 71(2) . . . . ?
F47D C47C F47B C47' 137(4) . . . . ?
F47F C47C F47B C47' -23(2) . . . . ?
F47B C47' F47C C47C -106(3) . . . . ?
F47F C47' F47C C47C -176(3) . . . . ?
F47G C47' F47C C47C -77(2) . . . . ?
F47E C47' F47C C47C -15(2) . . . . ?
F47D C47' F47C C47C -98(3) . . . . ?
F47H C47' F47C C47C 8(3) . . . . ?
F47I C47' F47C C47C -178(3) . . . . ?
C43C C47' F47C C47C 78(3) . . . . ?
F47A C47' F47C C47C -17(2) . . . . ?
F47E C47C F47C C47' 160(3) . . . . ?
F47G C47C F47C C47' 70(2) . . . . ?
F47A C47C F47C C47' 156(3) . . . . ?
F47B C47C F47C C47' 48(2) . . . . ?
F47H C47C F47C C47' -172(3) . . . . ?
C43C C47C F47C C47' -71(2) . . . . ?
F47D C47C F47C C47' 50(2) . . . . ?
F47F C47C F47C C47' 4(3) . . . . ?
F47B C47' F47D C47C 133(4) . . . . ?
F47C C47' F47D C47C 103(3) . . . . ?
F47F C47' F47D C47C 152(3) . . . . ?
F47G C47' F47D C47C 41(4) . . . . ?
F47E C47' F47D C47C 38(2) . . . . ?
F47H C47' F47D C47C 70(2) . . . . ?
F47I C47' F47D C47C 173(3) . . . . ?
C43C C47' F47D C47C -73(3) . . . . ?
F47A C47' F47D C47C 19(2) . . . . ?
F47E C47C F47D C47' -118(3) . . . . ?
F47G C47C F47D C47' -131(4) . . . . ?
F47A C47C F47D C47' -154(3) . . . . ?
F47B C47C F47D C47' -38(4) . . . . ?
F47C C47C F47D C47' -43(2) . . . . ?
F47H C47C F47D C47' -66(2) . . . . ?
C43C C47C F47D C47' 81(3) . . . . ?
F47F C47C F47D C47' -19(2) . . . . ?
F47G C47C F47E C47' 89(3) . . . . ?
F47A C47C F47E C47' 153(3) . . . . ?
F47B C47C F47E C47' 67(3) . . . . ?
F47C C47C F47E C47' -20(3) . . . . ?
F47H C47C F47E C47' -37(3) . . . . ?
C43C C47C F47E C47' -120(4) . . . . ?
F47D C47C F47E C47' 84(3) . . . . ?
F47F C47C F47E C47' -7(2) . . . . ?
F47B C47' F47E C47C -89(3) . . . . ?
F47C C47' F47E C47C 156(3) . . . . ?
F47F C47' F47E C47C 171(4) . . . . ?
F47G C47' F47E C47C -75(3) . . . . ?
F47D C47' F47E C47C -74(3) . . . . ?
F47H C47' F47E C47C 142(3) . . . . ?
F47I C47' F47E C47C 178(4) . . . . ?
C43C C47' F47E C47C 39(3) . . . . ?
F47A C47' F47E C47C -28(3) . . . . ?
F47B C47' F47F C47C -116(5) . . . . ?
F47C C47' F47F C47C 7(5) . . . . ?
F47G C47' F47F C47C -99(5) . . . . ?
F47E C47' F47F C47C -11(4) . . . . ?
F47D C47' F47F C47C -121(5) . . . . ?
F47H C47' F47F C47C 9(5) . . . . ?
F47I C47' F47F C47C -178(5) . . . . ?
C43C C47' F47F C47C 111(5) . . . . ?
F47A C47' F47F C47C -22(4) . . . . ?
F47E C47C F47F C47' 166(6) . . . . ?
F47G C47C F47F C47' 68(5) . . . . ?
F47A C47C F47F C47' 149(6) . . . . ?
F47B C47C F47F C47' 56(5) . . . . ?
F47C C47C F47F C47' -172(5) . . . . ?
F47H C47C F47F C47' -170(5) . . . . ?
C43C C47C F47F C47' -57(5) . . . . ?
F47D C47C F47F C47' 50(5) . . . . ?
F47E C47C F47G C47' -122(3) . . . . ?
F47A C47C F47G C47' -157(3) . . . . ?
F47B C47C F47G C47' 6(4) . . . . ?
F47C C47C F47G C47' -54(2) . . . . ?
F47H C47C F47G C47' -80(2) . . . . ?
C43C C47C F47G C47' 83(2) . . . . ?
F47D C47C F47G C47' 46(4) . . . . ?
F47F C47C F47G C47' -22.2(19) . . . . ?
F47B C47' F47G C47C -173(4) . . . . ?
F47C C47' F47G C47C 93(2) . . . . ?
F47F C47' F47G C47C 145(3) . . . . ?
F47E C47' F47G C47C 40(2) . . . . ?
F47D C47' F47G C47C -136(4) . . . . ?
F47H C47' F47G C47C 66(2) . . . . ?
F47I C47' F47G C47C 172(3) . . . . ?
C43C C47' F47G C47C -62(2) . . . . ?
F47A C47' F47G C47C 19(2) . . . . ?
F47E C47C F47H C47' 149(3) . . . . ?
F47G C47C F47H C47' 81(2) . . . . ?
F47A C47C F47H C47' 156(3) . . . . ?
F47B C47C F47H C47' 52(2) . . . . ?
F47C C47C F47H C47' 7(3) . . . . ?
C43C C47C F47H C47' -84(2) . . . . ?
F47D C47C F47H C47' 60(2) . . . . ?
F47F C47C F47H C47' 4(2) . . . . ?
F47B C47' F47H C47C -92(2) . . . . ?
F47C C47' F47H C47C -172(3) . . . . ?
F47F C47' F47H C47C -175(3) . . . . ?
F47G C47' F47H C47C -64(2) . . . . ?
F47E C47' F47H C47C -24(2) . . . . ?
F47D C47' F47H C47C -75(2) . . . . ?
F47I C47' F47H C47C -178(3) . . . . ?
C43C C47' F47H C47C 67(2) . . . . ?
F47A C47' F47H C47C -19(2) . . . . ?
C44C C45C C48C F48D -179.5(13) . . . . ?
C46C C45C C48C F48D -0.2(14) . . . . ?
C44C C45C C48C F48E 55.8(14) . . . . ?
C46C C45C C48C F48E -124.9(14) . . . . ?
C44C C45C C48C F48F -57.8(15) . . . . ?
C46C C45C C48C F48F 121.6(15) . . . . ?
C44C C45C C48C F48A -104.8(6) . . . . ?
C46C C45C C48C F48A 74.5(6) . . . . ?
C44C C45C C48C F48C 18.6(7) . . . . ?
C46C C45C C48C F48C -162.1(5) . . . . ?
C44C C45C C48C F48B 136.8(5) . . . . ?
C46C C45C C48C F48B -43.9(6) . . . . ?
C41D B1D C11D C16D -142.3(4) . . . . ?
C21D B1D C11D C16D -21.2(5) . . . . ?
C31D B1D C11D C16D 99.6(4) . . . . ?
C41D B1D C11D C12D 40.0(5) . . . . ?
C21D B1D C11D C12D 161.0(4) . . . . ?
C31D B1D C11D C12D -78.2(5) . . . . ?
C16D C11D C12D C13D -0.4(7) . . . . ?
B1D C11D C12D C13D 177.5(4) . . . . ?
C11D C12D C13D C14D 0.8(8) . . . . ?
C11D C12D C13D C17D 179.1(4) . . . . ?
C12D C13D C14D C15D -0.6(8) . . . . ?
C17D C13D C14D C15D -178.9(4) . . . . ?
C13D C14D C15D C16D 0.1(7) . . . . ?
C13D C14D C15D C18D -179.7(4) . . . . ?
C14D C15D C16D C11D 0.3(7) . . . . ?
C18D C15D C16D C11D -180.0(3) . . . . ?
C12D C11D C16D C15D -0.1(6) . . . . ?
B1D C11D C16D C15D -178.0(4) . . . . ?
C14D C13D C17D F17D -128.0(4) . . . . ?
C12D C13D C17D F17D 53.7(5) . . . . ?
C14D C13D C17D F17F -8.0(5) . . . . ?
C12D C13D C17D F17F 173.7(4) . . . . ?
C14D C13D C17D F17E 112.0(5) . . . . ?
C12D C13D C17D F17E -66.3(5) . . . . ?
C14D C15D C18D F18E 57.5(4) . . . . ?
C16D C15D C18D F18E -122.2(4) . . . . ?
C14D C15D C18D F18F -62.5(4) . . . . ?
C16D C15D C18D F18F 117.8(4) . . . . ?
C14D C15D C18D F18D 177.5(3) . . . . ?
C16D C15D C18D F18D -2.2(4) . . . . ?
C41D B1D C21D C26D 20.7(5) . . . . ?
C11D B1D C21D C26D -101.4(4) . . . . ?
C31D B1D C21D C26D 137.4(4) . . . . ?
C41D B1D C21D C22D -160.5(3) . . . . ?
C11D B1D C21D C22D 77.3(4) . . . . ?
C31D B1D C21D C22D -43.9(5) . . . . ?
C26D C21D C22D C23D -0.9(6) . . . . ?
B1D C21D C22D C23D -179.7(4) . . . . ?
C21D C22D C23D C24D 0.5(6) . . . . ?
C21D C22D C23D C27D 179.8(3) . . . . ?
C22D C23D C24D C25D -0.1(6) . . . . ?
C27D C23D C24D C25D -179.4(3) . . . . ?
C23D C24D C25D C26D 0.3(6) . . . . ?
C23D C24D C25D C28D -179.8(3) . . . . ?
C24D C25D C26D C21D -0.7(7) . . . . ?
C28D C25D C26D C21D 179.4(3) . . . . ?
C22D C21D C26D C25D 1.0(6) . . . . ?
B1D C21D C26D C25D 179.8(4) . . . . ?
C22D C23D C27D F27L 50.3(4) . . . . ?
C24D C23D C27D F27L -130.4(3) . . . . ?
C22D C23D C27D F27J -69.7(4) . . . . ?
C24D C23D C27D F27J 109.6(3) . . . . ?
C22D C23D C27D F27K 170.3(3) . . . . ?
C24D C23D C27D F27K -10.4(4) . . . . ?
C24D C25D C28D F28L 19.0(4) . . . . ?
C26D C25D C28D F28L -161.1(3) . . . . ?
C24D C25D C28D F28J -101.0(4) . . . . ?
C26D C25D C28D F28J 78.9(4) . . . . ?
C24D C25D C28D F28K 139.0(4) . . . . ?
C26D C25D C28D F28K -41.1(4) . . . . ?
C41D B1D C31D C32D 84.2(5) . . . . ?
C21D B1D C31D C32D -34.0(5) . . . . ?
C11D B1D C31D C32D -154.9(4) . . . . ?
C41D B1D C31D C36D -87.0(4) . . . . ?
C21D B1D C31D C36D 154.8(4) . . . . ?
C11D B1D C31D C36D 33.9(5) . . . . ?
C36D C31D C32D C33D 1.0(6) . . . . ?
B1D C31D C32D C33D -170.8(4) . . . . ?
C31D C32D C33D C34D -0.2(8) . . . . ?
C31D C32D C33D C37E 170.9(6) . . . . ?
C31D C32D C33D C37D -174.7(5) . . . . ?
C37E C33D C34D C35D -172.6(6) . . . . ?
C32D C33D C34D C35D -0.7(8) . . . . ?
C37D C33D C34D C35D 173.1(6) . . . . ?
C33D C34D C35D C36D 0.7(7) . . . . ?
C33D C34D C35D C38D 179.9(5) . . . . ?
C34D C35D C36D C31D 0.2(7) . . . . ?
C38D C35D C36D C31D -179.0(5) . . . . ?
C32D C31D C36D C35D -1.0(6) . . . . ?
B1D C31D C36D C35D 170.6(4) . . . . ?
C34D C33D C37D F37M 144.8(9) . . . . ?
C37E C33D C37D F37M 93(2) . . . . ?
C32D C33D C37D F37M -41.1(12) . . . . ?
C34D C33D C37D F37O -47.2(11) . . . . ?
C37E C33D C37D F37O -99(2) . . . . ?
C32D C33D C37D F37O 127.0(8) . . . . ?
C34D C33D C37D F37L -129.8(9) . . . . ?
C37E C33D C37D F37L 178(3) . . . . ?
C32D C33D C37D F37L 44.3(10) . . . . ?
C34D C33D C37D F37K 1.5(13) . . . . ?
C37E C33D C37D F37K -51(2) . . . . ?
C32D C33D C37D F37K 175.7(10) . . . . ?
C34D C33D C37D F37J 118.2(8) . . . . ?
C37E C33D C37D F37J 66(2) . . . . ?
C32D C33D C37D F37J -67.7(8) . . . . ?
C34D C33D C37D F37N 43.7(8) . . . . ?
C37E C33D C37D F37N -8.4(19) . . . . ?
C32D C33D C37D F37N -142.1(5) . . . . ?
C34D C33D C37E F37K -35.9(16) . . . . ?
C32D C33D C37E F37K 152.5(13) . . . . ?
C37D C33D C37E F37K 99(3) . . . . ?
C34D C33D C37E F37N 32.4(11) . . . . ?
C32D C33D C37E F37N -139.2(8) . . . . ?
C37D C33D C37E F37N 167(3) . . . . ?
C34D C33D C37E F37M 167.4(8) . . . . ?
C32D C33D C37E F37M -4.2(13) . . . . ?
C37D C33D C37E F37M -57.5(19) . . . . ?
C34D C33D C37E F37J 135.6(8) . . . . ?
C32D C33D C37E F37J -36.0(11) . . . . ?
C37D C33D C37E F37J -89(2) . . . . ?
C34D C33D C37E F37O -78.8(8) . . . . ?
C32D C33D C37E F37O 109.6(8) . . . . ?
C37D C33D C37E F37O 56.3(19) . . . . ?
C34D C33D C37E F37L -136.4(6) . . . . ?
C32D C33D C37E F37L 52.0(9) . . . . ?
C37D C33D C37E F37L -1.3(18) . . . . ?
F37K C37E F37J C37D -79(2) . . . . ?
F37N C37E F37J C37D -128(3) . . . . ?
F37M C37E F37J C37D 8(3) . . . . ?
C33D C37E F37J C37D 108(3) . . . . ?
F37O C37E F37J C37D -32.2(19) . . . . ?
F37L C37E F37J C37D 7(2) . . . . ?
F37M C37D F37J C37E -171(3) . . . . ?
F37O C37D F37J C37E 106(3) . . . . ?
F37L C37D F37J C37E -170(3) . . . . ?
F37K C37D F37J C37E 67(2) . . . . ?
C33D C37D F37J C37E -48(2) . . . . ?
F37N C37D F37J C37E 40(2) . . . . ?
F37N C37E F37K C37D 144(2) . . . . ?
F37M C37E F37K C37D 47(2) . . . . ?
F37J C37E F37K C37D 77(2) . . . . ?
C33D C37E F37K C37D -111(3) . . . . ?
F37O C37E F37K C37D -37(2) . . . . ?
F37L C37E F37K C37D -4(2) . . . . ?
F37M C37D F37K C37E -99(2) . . . . ?
F37O C37D F37K C37E 139(3) . . . . ?
F37L C37D F37K C37E 173(3) . . . . ?
F37J C37D F37K C37E -70(2) . . . . ?
C33D C37D F37K C37E 40(2) . . . . ?
F37N C37D F37K C37E -33(2) . . . . ?
F37M C37D F37L C37E 102(14) . . . . ?
F37O C37D F37L C37E -113(14) . . . . ?
F37K C37D F37L C37E -138(15) . . . . ?
F37J C37D F37L C37E 101(14) . . . . ?
C33D C37D F37L C37E -9(14) . . . . ?
F37N C37D F37L C37E -176(100) . . . . ?
F37K C37E F37L C37D 39(14) . . . . ?
F37N C37E F37L C37D 3(14) . . . . ?
F37M C37E F37L C37D -76(14) . . . . ?
F37J C37E F37L C37D -76(14) . . . . ?
C33D C37E F37L C37D 170(15) . . . . ?
F37O C37E F37L C37D 65(14) . . . . ?
F37O C37D F37M C37E 139(4) . . . . ?
F37L C37D F37M C37E -170(3) . . . . ?
F37K C37D F37M C37E 81(3) . . . . ?
F37J C37D F37M C37E 9(3) . . . . ?
C33D C37D F37M C37E -57(3) . . . . ?
F37N C37D F37M C37E 40(2) . . . . ?
F37K C37E F37M C37D -66(3) . . . . ?
F37N C37E F37M C37D -124(3) . . . . ?
F37J C37E F37M C37D -171(3) . . . . ?
C33D C37E F37M C37D 96(3) . . . . ?
F37O C37E F37M C37D -23(2) . . . . ?
F37L C37E F37M C37D 9(3) . . . . ?
F37K C37E F37N C37D -47(3) . . . . ?
F37M C37E F37N C37D 56(3) . . . . ?
F37J C37E F37N C37D 76(3) . . . . ?
C33D C37E F37N C37D -165(3) . . . . ?
F37O C37E F37N C37D -47(2) . . . . ?
F37L C37E F37N C37D 0(2) . . . . ?
F37M C37D F37N C37E -106(3) . . . . ?
F37O C37D F37N C37E 119(3) . . . . ?
F37L C37D F37N C37E 179(100) . . . . ?
F37K C37D F37N C37E 125(3) . . . . ?
F37J C37D F37N C37E -91(3) . . . . ?
C33D C37D F37N C37E 11(2) . . . . ?
F37M C37D F37O C37E -139(4) . . . . ?
F37L C37D F37O C37E 171(3) . . . . ?
F37K C37D F37O C37E -42(3) . . . . ?
F37J C37D F37O C37E -97(3) . . . . ?
C33D C37D F37O C37E 56(3) . . . . ?
F37N C37D F37O C37E -36(2) . . . . ?
F37K C37E F37O C37D 131(3) . . . . ?
F37N C37E F37O C37D 132(3) . . . . ?
F37M C37E F37O C37D 23(2) . . . . ?
F37J C37E F37O C37D 41(2) . . . . ?
C33D C37E F37O C37D -101(3) . . . . ?
F37L C37E F37O C37D -8(3) . . . . ?
C34D C35D C38D F38M 124.2(12) . . . . ?
C36D C35D C38D F38M -56.7(13) . . . . ?
C34D C35D C38D F38R -152.2(8) . . . . ?
C36D C35D C38D F38R 27.0(9) . . . . ?
C34D C35D C38D F38K 62.7(11) . . . . ?
C36D C35D C38D F38K -118.2(10) . . . . ?
C34D C35D C38D F38L -61.2(11) . . . . ?
C36D C35D C38D F38L 118.0(10) . . . . ?
C34D C35D C38D F38N 4.8(11) . . . . ?
C36D C35D C38D F38N -176.0(9) . . . . ?
C34D C35D C38D F38Q -23.3(9) . . . . ?
C36D C35D C38D F38Q 155.9(7) . . . . ?
C34D C35D C38D F38O -108.0(8) . . . . ?
C36D C35D C38D F38O 71.2(9) . . . . ?
C34D C35D C38D F38J 174.0(6) . . . . ?
C36D C35D C38D F38J -6.9(9) . . . . ?
C34D C35D C38D F38P 89.1(7) . . . . ?
C36D C35D C38D F38P -91.7(7) . . . . ?
C21D B1D C41D C42D 89.8(4) . . . . ?
C11D B1D C41D C42D -148.9(4) . . . . ?
C31D B1D C41D C42D -28.6(5) . . . . ?
C21D B1D C41D C46D -87.2(4) . . . . ?
C11D B1D C41D C46D 34.1(5) . . . . ?
C31D B1D C41D C46D 154.4(4) . . . . ?
C46D C41D C42D C43D -0.7(6) . . . . ?
B1D C41D C42D C43D -177.9(4) . . . . ?
C41D C42D C43D C44D -0.2(7) . . . . ?
C41D C42D C43D C47D -176.4(3) . . . . ?
C42D C43D C44D C45D 0.4(7) . . . . ?
C47D C43D C44D C45D 176.6(4) . . . . ?
C43D C44D C45D C46D 0.1(7) . . . . ?
C43D C44D C45D C48D -179.0(4) . . . . ?
C44D C45D C46D C41D -1.1(7) . . . . ?
C48D C45D C46D C41D 178.1(4) . . . . ?
C42D C41D C46D C45D 1.3(6) . . . . ?
B1D C41D C46D C45D 178.4(4) . . . . ?
C44D C43D C47D F47J 11.6(5) . . . . ?
C42D C43D C47D F47J -172.2(3) . . . . ?
C44D C43D C47D F47L 131.6(4) . . . . ?
C42D C43D C47D F47L -52.2(4) . . . . ?
C44D C43D C47D F47K -108.4(4) . . . . ?
C42D C43D C47D F47K 67.8(4) . . . . ?
C44D C45D C48D F48K -9.8(5) . . . . ?
C46D C45D C48D F48K 171.1(4) . . . . ?
C44D C45D C48D F48J 110.2(4) . . . . ?
C46D C45D C48D F48J -68.9(4) . . . . ?
C44D C45D C48D F48L -129.8(4) . . . . ?
C46D C45D C48D F48L 51.1(5) . . . . ?

_refine_diff_density_max         1.561
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 966302'
