# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

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

data_L5
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1w7
_database_code_depnum_ccdc_archive 'CCDC 1538619'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 F3 N3'
_chemical_formula_sum            'C19 H14 F3 N3'
_chemical_formula_weight         341.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/c

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                   16.3388(19)
_cell_length_b                   11.4902(10)
_cell_length_c                   8.9282(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.731(9)
_cell_angle_gamma                90.00
_cell_volume                     1656.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2511
_cell_measurement_theta_min      3.0235
_cell_measurement_theta_max      29.1798

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9853
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13702
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.36
_reflns_number_total             3386
_reflns_number_gt                2411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.1313P)²+1.7943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3386
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.2820
_refine_ls_wR_factor_gt          0.2595
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.003

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 0.2207(2) 0.2162(3) 1.0506(4) 0.0398(8) Uani 1 1 d . . .
C2 C 0.2302(2) 0.0305(3) 0.9484(4) 0.0390(8) Uani 1 1 d . . .
C3 C 0.2799(2) -0.0247(3) 0.8585(4) 0.0487(9) Uani 1 1 d . . .
C4 C 0.2921(3) -0.1432(4) 0.8604(5) 0.0658(12) Uani 1 1 d . . .
H4 H 0.3264 -0.1768 0.7984 0.079 Uiso 1 1 calc R . .
C5 C 0.2540(3) -0.2102(4) 0.9527(6) 0.0755(15) Uani 1 1 d . . .
H5 H 0.2621 -0.2904 0.9545 0.091 Uiso 1 1 calc R . .
C6 C 0.2028(3) -0.1597(4) 1.0450(6) 0.0668(12) Uani 1 1 d . . .
H6 H 0.1764 -0.2059 1.1088 0.080 Uiso 1 1 calc R . .
C7 C 0.1910(3) -0.0404(3) 1.0416(4) 0.0536(10) Uani 1 1 d . . .
H7 H 0.1562 -0.0071 1.1030 0.064 Uiso 1 1 calc R . .
C8 C 0.3359(2) 0.1229(3) 1.2147(4) 0.0476(9) Uani 1 1 d . . .
C9 C 0.4004(3) 0.1402(5) 1.1382(5) 0.0675(12) Uani 1 1 d . . .
C10 C 0.4713(3) 0.0752(7) 1.1594(8) 0.105(2) Uani 1 1 d . . .
H10 H 0.5138 0.0894 1.1034 0.125 Uiso 1 1 calc R . .
C11 C 0.4776(4) -0.0114(8) 1.2657(9) 0.115(2) Uani 1 1 d . . .
H11 H 0.5249 -0.0575 1.2821 0.138 Uiso 1 1 calc R . .
C12 C 0.4149(4) -0.0305(6) 1.3476(8) 0.0961(19) Uani 1 1 d . . .
H12 H 0.4212 -0.0891 1.4203 0.115 Uiso 1 1 calc R . .
C13 C 0.3416(4) 0.0340(4) 1.3272(6) 0.0865(19) Uani 1 1 d . . .
H13 H 0.2991 0.0198 1.3834 0.104 Uiso 1 1 calc R . .
C14 C 0.1226(2) 0.3705(3) 0.9359(4) 0.0429(8) Uani 1 1 d . . .
C15 C 0.1098(2) 0.4878(3) 0.9406(5) 0.0516(10) Uani 1 1 d . . .
C16 C 0.0501(3) 0.5455(4) 0.8437(6) 0.0695(13) Uani 1 1 d . . .
H16 H 0.0439 0.6257 0.8510 0.083 Uiso 1 1 calc R . .
C17 C 0.0001(3) 0.4833(4) 0.7369(6) 0.0752(14) Uani 1 1 d . . .
H17 H -0.0416 0.5203 0.6715 0.090 Uiso 1 1 calc R . .
C18 C 0.0119(3) 0.3670(4) 0.7267(6) 0.0785(15) Uani 1 1 d . . .
H18 H -0.0217 0.3247 0.6528 0.094 Uiso 1 1 calc R . .
C19 C 0.0728(3) 0.3101(4) 0.8237(6) 0.0668(13) Uani 1 1 d . . .
H19 H 0.0802 0.2305 0.8133 0.080 Uiso 1 1 calc R . .
F1 F 0.31737(17) 0.0419(2) 0.7630(3) 0.0714(8) Uani 1 1 d . . .
F2 F 0.3950(3) 0.2235(5) 1.0388(5) 0.1393(17) Uani 1 1 d . . .
F3 F 0.1586(2) 0.5490(2) 1.0498(3) 0.0829(9) Uani 1 1 d . . .
N1 N 0.21397(19) 0.1508(2) 0.9317(3) 0.0409(7) Uani 1 1 d . . .
N2 N 0.2636(2) 0.1921(3) 1.1903(3) 0.0461(8) Uani 1 1 d . . .
H2 H 0.2456 0.2207 1.2681 0.055 Uiso 1 1 calc R . .
N3 N 0.1853(2) 0.3242(3) 1.0429(3) 0.0500(8) Uani 1 1 d . . .
H3 H 0.2046 0.3709 1.1150 0.060 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 N1 1.292(4) . ?
C1 N2 1.363(4) . ?
C1 N3 1.367(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.389(5) . ?
C2 N1 1.411(4) . ?
C3 F1 1.358(5) . ?
C3 C4 1.376(6) . ?
C4 C5 1.347(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.354(6) . ?
C8 N2 1.414(5) . ?
C8 C13 1.425(7) . ?
C9 F2 1.300(6) . ?
C9 C10 1.367(8) . ?
C10 C11 1.368(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.367(5) . ?
C14 C19 1.378(6) . ?
C14 N3 1.395(5) . ?
C15 F3 1.358(5) . ?
C15 C16 1.371(6) . ?
C16 C17 1.360(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 127.0(3) . . ?
N1 C1 N3 120.3(3) . . ?
N2 C1 N3 112.7(3) . . ?
C3 C2 C7 116.4(3) . . ?
C3 C2 N1 120.4(3) . . ?
C7 C2 N1 122.8(3) . . ?
F1 C3 C4 119.2(4) . . ?
F1 C3 C2 117.9(3) . . ?
C4 C3 C2 122.9(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 N2 122.4(4) . . ?
C9 C8 C13 119.2(4) . . ?
N2 C8 C13 118.4(4) . . ?
F2 C9 C8 118.4(5) . . ?
F2 C9 C10 117.7(6) . . ?
C8 C9 C10 123.9(5) . . ?
C9 C10 C11 117.8(6) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 122.9(6) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C8 115.8(6) . . ?
C12 C13 H13 122.1 . . ?
C8 C13 H13 122.1 . . ?
C15 C14 C19 116.3(4) . . ?
C15 C14 N3 117.0(3) . . ?
C19 C14 N3 126.7(3) . . ?
F3 C15 C14 117.2(3) . . ?
F3 C15 C16 119.1(4) . . ?
C14 C15 C16 123.7(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 120.5(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C1 N1 C2 119.4(3) . . ?
C1 N2 C8 123.8(3) . . ?
C1 N2 H2 118.1 . . ?
C8 N2 H2 118.1 . . ?
C1 N3 C14 129.9(3) . . ?
C1 N3 H3 115.1 . . ?
C14 N3 H3 115.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 F1 178.2(3) . . . . ?
N1 C2 C3 F1 5.0(5) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
N1 C2 C3 C4 -174.2(4) . . . . ?
F1 C3 C4 C5 -178.8(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C2 -0.6(7) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
N1 C2 C7 C6 174.1(4) . . . . ?
N2 C8 C9 F2 -0.1(7) . . . . ?
C13 C8 C9 F2 -178.3(4) . . . . ?
N2 C8 C9 C10 179.8(5) . . . . ?
C13 C8 C9 C10 1.6(7) . . . . ?
F2 C9 C10 C11 179.0(6) . . . . ?
C8 C9 C10 C11 -0.9(9) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 1.1(11) . . . . ?
C11 C12 C13 C8 -0.3(9) . . . . ?
C9 C8 C13 C12 -0.9(7) . . . . ?
N2 C8 C13 C12 -179.2(4) . . . . ?
C19 C14 C15 F3 -179.6(4) . . . . ?
N3 C14 C15 F3 -0.6(5) . . . . ?
C19 C14 C15 C16 1.5(6) . . . . ?
N3 C14 C15 C16 -179.5(4) . . . . ?
F3 C15 C16 C17 -178.5(5) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C15 C14 C19 C18 -2.2(7) . . . . ?
N3 C14 C19 C18 178.9(4) . . . . ?
C17 C18 C19 C14 1.1(8) . . . . ?
N2 C1 N1 C2 19.9(6) . . . . ?
N3 C1 N1 C2 -162.8(3) . . . . ?
C3 C2 N1 C1 -133.0(4) . . . . ?
C7 C2 N1 C1 54.2(5) . . . . ?
N1 C1 N2 C8 30.6(6) . . . . ?
N3 C1 N2 C8 -146.8(4) . . . . ?
C9 C8 N2 C1 49.2(6) . . . . ?
C13 C8 N2 C1 -132.6(4) . . . . ?
N1 C1 N3 C14 18.9(6) . . . . ?
N2 C1 N3 C14 -163.4(4) . . . . ?
C15 C14 N3 C1 -168.2(4) . . . . ?
C19 C14 N3 C1 10.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1f
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1p1
_database_code_depnum_ccdc_archive 'CCDC 1538613'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H29 Cl F18 N3 O Rh'
_chemical_formula_sum            'C36 H29 Cl F18 N3 O Rh'
_chemical_formula_weight         999.98

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   12.930(5)
_cell_length_b                   24.943(5)
_cell_length_c                   12.939(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.458(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3981(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14181
_cell_measurement_theta_min      3.3010
_cell_measurement_theta_max      28.7350

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53400
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.37
_reflns_number_total             8131
_reflns_number_gt                6846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0720P)²+7.6466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8131
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.008
_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 0.15084(2) 0.191340(12) 0.79686(2) 0.03309(11) Uani 1 1 d . . .
Cl1 Cl -0.03069(8) 0.21720(4) 0.69259(8) 0.0444(2) Uani 1 1 d . . .
N1 N 0.1606(3) 0.26394(12) 0.8824(2) 0.0337(7) Uani 1 1 d . . .
N2 N 0.1022(3) 0.19161(12) 0.9392(2) 0.0355(7) Uani 1 1 d . . .
N3 N 0.0858(3) 0.27308(13) 1.0329(2) 0.0380(7) Uani 1 1 d . . .
H3 H 0.1048 0.2614 1.0984 0.046 Uiso 1 1 calc R . .
F1 F 0.0535(4) 0.4171(5) 0.5885(5) 0.282(6) Uani 1 1 d . . .
F2 F 0.1780(8) 0.3772(2) 0.5673(4) 0.203(4) Uani 1 1 d . . .
F3 F 0.2027(3) 0.45298(17) 0.6195(3) 0.1030(13) Uani 1 1 d . . .
F4 F 0.3561(5) 0.4788(2) 1.0100(4) 0.160(3) Uani 1 1 d . . .
F5 F 0.3557(3) 0.41584(13) 1.1185(3) 0.0815(10) Uani 1 1 d . . .
F6 F 0.2185(4) 0.46422(16) 1.0617(4) 0.1132(16) Uani 1 1 d . . .
F7 F 0.0987(4) 0.1491(3) 1.3151(3) 0.149(2) Uani 1 1 d . . .
F8 F 0.0219(5) 0.07609(18) 1.3029(3) 0.140(2) Uani 1 1 d . . .
F9 F -0.0654(4) 0.1453(2) 1.2816(3) 0.1280(18) Uani 1 1 d . . .
F10 F -0.1019(3) 0.01949(12) 0.8240(2) 0.0749(9) Uani 1 1 d . . .
F11 F -0.1681(4) -0.00059(16) 0.9495(3) 0.1105(16) Uani 1 1 d . . .
F12 F -0.2380(3) 0.06185(18) 0.8352(4) 0.1097(15) Uani 1 1 d . . .
F13 F -0.0849(3) 0.41751(14) 0.7221(2) 0.0762(9) Uani 1 1 d . . .
F14 F -0.1957(3) 0.35329(13) 0.7093(3) 0.0791(10) Uani 1 1 d . . .
F15 F -0.2316(3) 0.42991(16) 0.7607(3) 0.0970(13) Uani 1 1 d . . .
F16 F 0.0058(4) 0.48169(15) 1.1613(4) 0.1237(19) Uani 1 1 d . . .
F17 F 0.0056(4) 0.41464(16) 1.2631(3) 0.1018(14) Uani 1 1 d . . .
F18 F -0.1400(3) 0.44725(14) 1.1661(3) 0.0811(10) Uani 1 1 d . . .
C1 C 0.1177(3) 0.24399(15) 0.9551(3) 0.0331(8) Uani 1 1 d . . .
C2 C 0.1850(3) 0.31723(15) 0.8685(3) 0.0355(8) Uani 1 1 d . . .
C3 C 0.1587(3) 0.33717(17) 0.7639(3) 0.0410(9) Uani 1 1 d . . .
H3A H 0.1272 0.3147 0.7055 0.049 Uiso 1 1 calc R . .
C4 C 0.1789(4) 0.39042(19) 0.7456(4) 0.0503(11) Uani 1 1 d . . .
C5 C 0.2245(3) 0.42451(18) 0.8318(4) 0.0498(11) Uani 1 1 d . . .
H5 H 0.2361 0.4605 0.8199 0.060 Uiso 1 1 calc R . .
C6 C 0.2524(3) 0.40405(17) 0.9357(4) 0.0451(10) Uani 1 1 d . . .
C7 C 0.2354(3) 0.35106(16) 0.9552(3) 0.0391(9) Uani 1 1 d . . .
H7 H 0.2573 0.3378 1.0256 0.047 Uiso 1 1 calc R . .
C8 C 0.1495(5) 0.4114(3) 0.6332(5) 0.079(2) Uani 1 1 d . . .
C9 C 0.2985(5) 0.44071(19) 1.0300(5) 0.0661(15) Uani 1 1 d . . .
C10 C 0.0453(3) 0.15734(15) 0.9863(3) 0.0331(8) Uani 1 1 d . . .
C11 C 0.0567(3) 0.15761(16) 1.0980(3) 0.0353(8) Uani 1 1 d . . .
H11 H 0.1010 0.1829 1.1431 0.042 Uiso 1 1 calc R . .
C12 C 0.0021(3) 0.12047(18) 1.1403(3) 0.0432(9) Uani 1 1 d . . .
C13 C -0.0636(4) 0.08206(19) 1.0767(3) 0.0481(10) Uani 1 1 d . . .
H13 H -0.0999 0.0572 1.1067 0.058 Uiso 1 1 calc R . .
C14 C -0.0742(4) 0.08140(18) 0.9668(3) 0.0463(10) Uani 1 1 d . . .
C15 C -0.0211(3) 0.11848(16) 0.9224(3) 0.0389(9) Uani 1 1 d . . .
H15 H -0.0298 0.1175 0.8484 0.047 Uiso 1 1 calc R . .
C16 C 0.0152(4) 0.1216(2) 1.2598(4) 0.0561(12) Uani 1 1 d . . .
C17 C -0.1466(5) 0.0410(2) 0.8940(4) 0.0637(14) Uani 1 1 d . . .
C18 C 0.0250(3) 0.31997(15) 1.0095(3) 0.0345(8) Uani 1 1 d . . .
C19 C -0.0369(3) 0.33278(16) 0.9046(3) 0.0351(8) Uani 1 1 d . . .
H19 H -0.0389 0.3098 0.8475 0.042 Uiso 1 1 calc R . .
C20 C -0.0953(3) 0.38008(16) 0.8860(3) 0.0406(9) Uani 1 1 d . . .
C21 C -0.0972(3) 0.41411(16) 0.9698(4) 0.0438(10) Uani 1 1 d . . .
H21 H -0.1371 0.4457 0.9563 0.053 Uiso 1 1 calc R . .
C22 C -0.0381(3) 0.39994(16) 1.0743(4) 0.0404(9) Uani 1 1 d . . .
C23 C 0.0240(3) 0.35377(15) 1.0949(3) 0.0360(8) Uani 1 1 d . . .
H23 H 0.0649 0.3453 1.1653 0.043 Uiso 1 1 calc R . .
C24 C -0.1526(4) 0.39528(19) 0.7699(4) 0.0534(12) Uani 1 1 d . . .
C25 C -0.0390(4) 0.43636(18) 1.1660(4) 0.0532(12) Uani 1 1 d . . .
C26 C 0.2725(3) 0.13098(17) 0.8427(4) 0.0446(10) Uani 1 1 d . . .
C27 C 0.1893(4) 0.11173(19) 0.7544(4) 0.0544(12) Uani 1 1 d . . .
C28 C 0.1822(5) 0.1456(3) 0.6681(4) 0.0666(15) Uani 1 1 d . . .
C29 C 0.2576(6) 0.1886(2) 0.6998(5) 0.0731(19) Uani 1 1 d . . .
C30 C 0.3171(4) 0.1783(2) 0.8155(4) 0.0539(12) Uani 1 1 d . . .
C31 C 0.3089(5) 0.1048(3) 0.9523(5) 0.0787(18) Uani 1 1 d . . .
H31A H 0.2666 0.0731 0.9517 0.118 Uiso 1 1 calc R . .
H31B H 0.2992 0.1293 1.0059 0.118 Uiso 1 1 calc R . .
H31C H 0.3841 0.0953 0.9695 0.118 Uiso 1 1 calc R . .
C32 C 0.1262(5) 0.0607(2) 0.7522(7) 0.090(2) Uani 1 1 d . . .
H32A H 0.1472 0.0448 0.8231 0.134 Uiso 1 1 calc R . .
H32B H 0.1410 0.0361 0.7014 0.134 Uiso 1 1 calc R . .
H32C H 0.0500 0.0687 0.7308 0.134 Uiso 1 1 calc R . .
C33 C 0.1026(7) 0.1387(4) 0.5544(5) 0.131(4) Uani 1 1 d . . .
H33A H 0.1126 0.1673 0.5086 0.196 Uiso 1 1 calc R . .
H33B H 0.0297 0.1395 0.5585 0.196 Uiso 1 1 calc R . .
H33C H 0.1156 0.1049 0.5249 0.196 Uiso 1 1 calc R . .
C34 C 0.2790(10) 0.2333(4) 0.6312(9) 0.171(6) Uani 1 1 d . . .
H34A H 0.3350 0.2561 0.6747 0.257 Uiso 1 1 calc R . .
H34B H 0.2139 0.2538 0.6019 0.257 Uiso 1 1 calc R . .
H34C H 0.3017 0.2185 0.5730 0.257 Uiso 1 1 calc R . .
C35 C 0.4075(5) 0.2115(3) 0.8875(7) 0.104(3) Uani 1 1 d . . .
H35A H 0.4213 0.2417 0.8475 0.156 Uiso 1 1 calc R . .
H35B H 0.4719 0.1900 0.9120 0.156 Uiso 1 1 calc R . .
H35C H 0.3871 0.2239 0.9488 0.156 Uiso 1 1 calc R . .
O1 O 0.2428(3) 0.27328(17) 1.2397(3) 0.0607(10) Uani 1 1 d . . .
C36 C 0.2491(6) 0.2780(4) 1.3479(5) 0.0756(19) Uani 1 1 d . . .
H36B H 0.253(7) 0.317(4) 1.367(7) 0.13(3) Uiso 1 1 d . . .
H36C H 0.305(7) 0.261(3) 1.390(7) 0.13(3) Uiso 1 1 d . . .
H36A H 0.186(9) 0.273(4) 1.354(8) 0.16(4) Uiso 1 1 d . . .
H1A H 0.298(4) 0.275(2) 1.227(4) 0.057(17) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.106(3) . ?
Rh1 C30 2.116(5) . ?
Rh1 N2 2.117(3) . ?
Rh1 C29 2.128(5) . ?
Rh1 C26 2.129(4) . ?
Rh1 C28 2.155(4) . ?
Rh1 C27 2.158(4) . ?
Rh1 Cl1 2.4177(13) . ?
Rh1 C1 2.574(3) . ?
N1 C1 1.325(5) . ?
N1 C2 1.390(5) . ?
N2 C1 1.328(5) . ?
N2 C10 1.384(5) . ?
N3 C18 1.391(5) . ?
N3 C1 1.399(4) . ?
N3 H3 0.8600 . ?
F1 C8 1.210(7) . ?
F2 C8 1.333(10) . ?
F3 C8 1.286(6) . ?
F4 C9 1.281(7) . ?
F5 C9 1.317(6) . ?
F6 C9 1.355(7) . ?
F7 C16 1.298(6) . ?
F8 C16 1.257(6) . ?
F9 C16 1.301(6) . ?
F10 C17 1.325(6) . ?
F11 C17 1.338(6) . ?
F12 C17 1.307(7) . ?
F13 C24 1.334(6) . ?
F14 C24 1.326(6) . ?
F15 C24 1.315(5) . ?
F16 C25 1.280(6) . ?
F17 C25 1.330(6) . ?
F18 C25 1.334(6) . ?
C2 C3 1.385(6) . ?
C2 C7 1.399(5) . ?
C3 C4 1.388(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(7) . ?
C4 C8 1.483(7) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(6) . ?
C6 C9 1.498(6) . ?
C7 H7 0.9300 . ?
C10 C15 1.391(5) . ?
C10 C11 1.408(5) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 C16 1.504(6) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(6) . ?
C14 C17 1.499(6) . ?
C15 H15 0.9300 . ?
C18 C19 1.390(5) . ?
C18 C23 1.393(5) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(6) . ?
C20 C24 1.511(6) . ?
C21 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(6) . ?
C22 C25 1.498(6) . ?
C23 H23 0.9300 . ?
C26 C27 1.398(7) . ?
C26 C30 1.404(7) . ?
C26 C31 1.503(6) . ?
C27 C28 1.381(8) . ?
C27 C32 1.508(8) . ?
C28 C29 1.424(9) . ?
C28 C33 1.531(8) . ?
C29 C30 1.486(8) . ?
C29 C34 1.500(8) . ?
C30 C35 1.506(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1 C36 1.382(7) . ?
O1 H1A 0.78(5) . ?
C36 H36B 1.01(9) . ?
C36 H36C 0.87(9) . ?
C36 H36A 0.85(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 C30 100.00(16) . . ?
N1 Rh1 N2 61.77(12) . . ?
C30 Rh1 N2 117.28(17) . . ?
N1 Rh1 C29 113.0(2) . . ?
C30 Rh1 C29 41.0(2) . . ?
N2 Rh1 C29 158.1(2) . . ?
N1 Rh1 C26 122.60(15) . . ?
C30 Rh1 C26 38.61(18) . . ?
N2 Rh1 C26 98.49(14) . . ?
C29 Rh1 C26 65.52(18) . . ?
N1 Rh1 C28 149.9(2) . . ?
C30 Rh1 C28 65.5(2) . . ?
N2 Rh1 C28 148.0(2) . . ?
C29 Rh1 C28 38.8(2) . . ?
C26 Rh1 C28 63.02(19) . . ?
N1 Rh1 C27 160.54(16) . . ?
C30 Rh1 C27 65.36(19) . . ?
N2 Rh1 C27 112.08(17) . . ?
C29 Rh1 C27 65.2(2) . . ?
C26 Rh1 C27 38.06(18) . . ?
C28 Rh1 C27 37.4(2) . . ?
N1 Rh1 Cl1 87.66(9) . . ?
C30 Rh1 Cl1 152.60(15) . . ?
N2 Rh1 Cl1 89.59(10) . . ?
C29 Rh1 Cl1 111.84(19) . . ?
C26 Rh1 Cl1 148.93(13) . . ?
C28 Rh1 Cl1 94.94(15) . . ?
C27 Rh1 Cl1 111.28(14) . . ?
N1 Rh1 C1 30.87(12) . . ?
C30 Rh1 C1 113.19(16) . . ?
N2 Rh1 C1 30.99(12) . . ?
C29 Rh1 C1 141.1(2) . . ?
C26 Rh1 C1 115.13(14) . . ?
C28 Rh1 C1 178.14(17) . . ?
C27 Rh1 C1 141.09(16) . . ?
Cl1 Rh1 C1 86.71(8) . . ?
C1 N1 C2 127.7(3) . . ?
C1 N1 Rh1 94.5(2) . . ?
C2 N1 Rh1 137.3(3) . . ?
C1 N2 C10 127.9(3) . . ?
C1 N2 Rh1 93.9(2) . . ?
C10 N2 Rh1 135.9(2) . . ?
C18 N3 C1 123.3(3) . . ?
C18 N3 H3 118.3 . . ?
C1 N3 H3 118.3 . . ?
N1 C1 N2 109.6(3) . . ?
N1 C1 N3 126.4(3) . . ?
N2 C1 N3 123.9(3) . . ?
N1 C1 Rh1 54.65(18) . . ?
N2 C1 Rh1 55.13(18) . . ?
N3 C1 Rh1 172.6(3) . . ?
C3 C2 N1 118.1(3) . . ?
C3 C2 C7 119.1(4) . . ?
N1 C2 C7 122.8(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 C8 119.7(5) . . ?
C3 C4 C8 119.9(5) . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 C9 118.9(4) . . ?
C5 C6 C9 119.4(4) . . ?
C6 C7 C2 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
F1 C8 F3 110.7(7) . . ?
F1 C8 F2 102.2(8) . . ?
F3 C8 F2 99.5(6) . . ?
F1 C8 C4 115.7(5) . . ?
F3 C8 C4 115.4(5) . . ?
F2 C8 C4 111.3(6) . . ?
F4 C9 F5 108.4(5) . . ?
F4 C9 F6 106.4(5) . . ?
F5 C9 F6 102.8(5) . . ?
F4 C9 C6 113.7(5) . . ?
F5 C9 C6 113.8(4) . . ?
F6 C9 C6 110.9(4) . . ?
N2 C10 C15 118.9(3) . . ?
N2 C10 C11 122.9(4) . . ?
C15 C10 C11 118.0(4) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 C16 118.9(4) . . ?
C13 C12 C16 119.1(4) . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 C17 119.0(4) . . ?
C13 C14 C17 120.2(4) . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
F8 C16 F7 107.3(5) . . ?
F8 C16 F9 105.5(5) . . ?
F7 C16 F9 103.2(5) . . ?
F8 C16 C12 114.2(4) . . ?
F7 C16 C12 113.3(4) . . ?
F9 C16 C12 112.4(4) . . ?
F12 C17 F10 105.5(5) . . ?
F12 C17 F11 108.8(5) . . ?
F10 C17 F11 104.9(5) . . ?
F12 C17 C14 112.5(5) . . ?
F10 C17 C14 112.6(5) . . ?
F11 C17 C14 112.0(4) . . ?
C19 C18 N3 121.8(3) . . ?
C19 C18 C23 119.7(3) . . ?
N3 C18 C23 118.4(3) . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 C24 120.5(4) . . ?
C19 C20 C24 117.8(4) . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 C25 119.6(4) . . ?
C21 C22 C25 119.1(4) . . ?
C22 C23 C18 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
F15 C24 F14 106.8(4) . . ?
F15 C24 F13 106.5(4) . . ?
F14 C24 F13 105.8(4) . . ?
F15 C24 C20 113.0(4) . . ?
F14 C24 C20 112.5(4) . . ?
F13 C24 C20 111.8(4) . . ?
F16 C25 F17 109.3(5) . . ?
F16 C25 F18 106.1(4) . . ?
F17 C25 F18 103.3(4) . . ?
F16 C25 C22 112.8(4) . . ?
F17 C25 C22 113.4(4) . . ?
F18 C25 C22 111.4(4) . . ?
C27 C26 C30 110.9(4) . . ?
C27 C26 C31 124.6(5) . . ?
C30 C26 C31 124.4(5) . . ?
C27 C26 Rh1 72.1(2) . . ?
C30 C26 Rh1 70.2(3) . . ?
C31 C26 Rh1 124.4(3) . . ?
C28 C27 C26 107.4(5) . . ?
C28 C27 C32 126.7(5) . . ?
C26 C27 C32 125.8(5) . . ?
C28 C27 Rh1 71.2(3) . . ?
C26 C27 Rh1 69.9(2) . . ?
C32 C27 Rh1 128.0(4) . . ?
C27 C28 C29 110.8(5) . . ?
C27 C28 C33 124.7(7) . . ?
C29 C28 C33 124.5(7) . . ?
C27 C28 Rh1 71.4(3) . . ?
C29 C28 Rh1 69.5(3) . . ?
C33 C28 Rh1 125.0(4) . . ?
C28 C29 C30 105.2(4) . . ?
C28 C29 C34 128.3(8) . . ?
C30 C29 C34 126.4(8) . . ?
C28 C29 Rh1 71.6(3) . . ?
C30 C29 Rh1 69.1(2) . . ?
C34 C29 Rh1 126.4(4) . . ?
C26 C30 C29 105.7(4) . . ?
C26 C30 C35 127.5(6) . . ?
C29 C30 C35 126.8(6) . . ?
C26 C30 Rh1 71.2(2) . . ?
C29 C30 Rh1 69.9(3) . . ?
C35 C30 Rh1 124.0(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O1 H1A 115(4) . . ?
O1 C36 H36B 108(5) . . ?
O1 C36 H36C 112(6) . . ?
H36B C36 H36C 111(7) . . ?
O1 C36 H36A 108(7) . . ?
H36B C36 H36A 96(8) . . ?
H36C C36 H36A 121(9) . . ?

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
C30 Rh1 N1 C1 -119.0(3) . . . . ?
N2 Rh1 N1 C1 -3.3(2) . . . . ?
C29 Rh1 N1 C1 -159.7(3) . . . . ?
C26 Rh1 N1 C1 -85.0(3) . . . . ?
C28 Rh1 N1 C1 -176.7(3) . . . . ?
C27 Rh1 N1 C1 -79.5(6) . . . . ?
Cl1 Rh1 N1 C1 87.5(2) . . . . ?
C30 Rh1 N1 C2 70.1(4) . . . . ?
N2 Rh1 N1 C2 -174.2(4) . . . . ?
C29 Rh1 N1 C2 29.3(4) . . . . ?
C26 Rh1 N1 C2 104.1(4) . . . . ?
C28 Rh1 N1 C2 12.4(6) . . . . ?
C27 Rh1 N1 C2 109.6(6) . . . . ?
Cl1 Rh1 N1 C2 -83.5(4) . . . . ?
C1 Rh1 N1 C2 -171.0(5) . . . . ?
N1 Rh1 N2 C1 3.3(2) . . . . ?
C30 Rh1 N2 C1 90.1(3) . . . . ?
C29 Rh1 N2 C1 84.7(5) . . . . ?
C26 Rh1 N2 C1 125.8(2) . . . . ?
C28 Rh1 N2 C1 177.0(3) . . . . ?
C27 Rh1 N2 C1 162.8(2) . . . . ?
Cl1 Rh1 N2 C1 -84.3(2) . . . . ?
N1 Rh1 N2 C10 166.0(4) . . . . ?
C30 Rh1 N2 C10 -107.2(4) . . . . ?
C29 Rh1 N2 C10 -112.6(6) . . . . ?
C26 Rh1 N2 C10 -71.5(4) . . . . ?
C28 Rh1 N2 C10 -20.3(6) . . . . ?
C27 Rh1 N2 C10 -34.5(4) . . . . ?
Cl1 Rh1 N2 C10 78.4(4) . . . . ?
C1 Rh1 N2 C10 162.7(5) . . . . ?
C2 N1 C1 N2 177.2(3) . . . . ?
Rh1 N1 C1 N2 4.9(3) . . . . ?
C2 N1 C1 N3 1.3(6) . . . . ?
Rh1 N1 C1 N3 -171.0(3) . . . . ?
C2 N1 C1 Rh1 172.3(4) . . . . ?
C10 N2 C1 N1 -169.6(3) . . . . ?
Rh1 N2 C1 N1 -4.9(3) . . . . ?
C10 N2 C1 N3 6.3(6) . . . . ?
Rh1 N2 C1 N3 171.1(3) . . . . ?
C10 N2 C1 Rh1 -164.8(4) . . . . ?
C18 N3 C1 N1 46.2(6) . . . . ?
C18 N3 C1 N2 -129.1(4) . . . . ?
C18 N3 C1 Rh1 -49(2) . . . . ?
C30 Rh1 C1 N1 69.6(3) . . . . ?
N2 Rh1 C1 N1 174.4(4) . . . . ?
C29 Rh1 C1 N1 30.5(4) . . . . ?
C26 Rh1 C1 N1 112.0(2) . . . . ?
C28 Rh1 C1 N1 116(7) . . . . ?
C27 Rh1 C1 N1 148.6(3) . . . . ?
Cl1 Rh1 C1 N1 -90.9(2) . . . . ?
N1 Rh1 C1 N2 -174.4(4) . . . . ?
C30 Rh1 C1 N2 -104.8(3) . . . . ?
C29 Rh1 C1 N2 -143.8(3) . . . . ?
C26 Rh1 C1 N2 -62.3(3) . . . . ?
C28 Rh1 C1 N2 -58(7) . . . . ?
C27 Rh1 C1 N2 -25.8(4) . . . . ?
Cl1 Rh1 C1 N2 94.7(2) . . . . ?
N1 Rh1 C1 N3 100(2) . . . . ?
C30 Rh1 C1 N3 170(2) . . . . ?
N2 Rh1 C1 N3 -85(2) . . . . ?
C29 Rh1 C1 N3 131(2) . . . . ?
C26 Rh1 C1 N3 -148(2) . . . . ?
C28 Rh1 C1 N3 -143(6) . . . . ?
C27 Rh1 C1 N3 -111(2) . . . . ?
Cl1 Rh1 C1 N3 9(2) . . . . ?
C1 N1 C2 C3 -136.8(4) . . . . ?
Rh1 N1 C2 C3 31.8(6) . . . . ?
C1 N1 C2 C7 43.7(6) . . . . ?
Rh1 N1 C2 C7 -147.7(3) . . . . ?
N1 C2 C3 C4 178.4(4) . . . . ?
C7 C2 C3 C4 -2.0(6) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C2 C3 C4 C8 -179.6(5) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C8 C4 C5 C6 -179.2(5) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C6 C9 -178.1(4) . . . . ?
C5 C6 C7 C2 -2.4(6) . . . . ?
C9 C6 C7 C2 175.3(4) . . . . ?
C3 C2 C7 C6 3.6(6) . . . . ?
N1 C2 C7 C6 -176.9(4) . . . . ?
C5 C4 C8 F1 -106.8(9) . . . . ?
C3 C4 C8 F1 72.0(11) . . . . ?
C5 C4 C8 F3 24.8(9) . . . . ?
C3 C4 C8 F3 -156.4(6) . . . . ?
C5 C4 C8 F2 137.2(6) . . . . ?
C3 C4 C8 F2 -44.0(8) . . . . ?
C7 C6 C9 F4 149.4(5) . . . . ?
C5 C6 C9 F4 -32.8(7) . . . . ?
C7 C6 C9 F5 24.7(7) . . . . ?
C5 C6 C9 F5 -157.5(5) . . . . ?
C7 C6 C9 F6 -90.7(5) . . . . ?
C5 C6 C9 F6 87.1(6) . . . . ?
C1 N2 C10 C15 138.6(4) . . . . ?
Rh1 N2 C10 C15 -19.3(6) . . . . ?
C1 N2 C10 C11 -45.7(6) . . . . ?
Rh1 N2 C10 C11 156.5(3) . . . . ?
N2 C10 C11 C12 -176.4(4) . . . . ?
C15 C10 C11 C12 -0.6(6) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C16 -179.8(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C16 C12 C13 C14 -179.6(4) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C12 C13 C14 C17 -178.8(5) . . . . ?
C13 C14 C15 C10 0.5(7) . . . . ?
C17 C14 C15 C10 178.8(4) . . . . ?
N2 C10 C15 C14 176.0(4) . . . . ?
C11 C10 C15 C14 0.1(6) . . . . ?
C11 C12 C16 F8 -140.1(5) . . . . ?
C13 C12 C16 F8 39.5(7) . . . . ?
C11 C12 C16 F7 -16.8(7) . . . . ?
C13 C12 C16 F7 162.8(5) . . . . ?
C11 C12 C16 F9 99.8(6) . . . . ?
C13 C12 C16 F9 -80.7(6) . . . . ?
C15 C14 C17 F12 -74.3(6) . . . . ?
C13 C14 C17 F12 104.0(6) . . . . ?
C15 C14 C17 F10 44.8(7) . . . . ?
C13 C14 C17 F10 -136.9(5) . . . . ?
C15 C14 C17 F11 162.6(5) . . . . ?
C13 C14 C17 F11 -19.0(7) . . . . ?
C1 N3 C18 C19 20.4(6) . . . . ?
C1 N3 C18 C23 -161.6(4) . . . . ?
N3 C18 C19 C20 -179.7(4) . . . . ?
C23 C18 C19 C20 2.5(6) . . . . ?
C18 C19 C20 C21 -2.5(6) . . . . ?
C18 C19 C20 C24 174.1(4) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C24 C20 C21 C22 -176.1(4) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C20 C21 C22 C25 179.9(4) . . . . ?
C21 C22 C23 C18 -1.8(6) . . . . ?
C25 C22 C23 C18 -179.9(4) . . . . ?
C19 C18 C23 C22 -0.4(6) . . . . ?
N3 C18 C23 C22 -178.3(4) . . . . ?
C21 C20 C24 F15 -23.8(6) . . . . ?
C19 C20 C24 F15 159.5(4) . . . . ?
C21 C20 C24 F14 -144.8(4) . . . . ?
C19 C20 C24 F14 38.6(6) . . . . ?
C21 C20 C24 F13 96.3(5) . . . . ?
C19 C20 C24 F13 -80.3(5) . . . . ?
C23 C22 C25 F16 112.6(5) . . . . ?
C21 C22 C25 F16 -65.5(6) . . . . ?
C23 C22 C25 F17 -12.2(6) . . . . ?
C21 C22 C25 F17 169.6(4) . . . . ?
C23 C22 C25 F18 -128.2(4) . . . . ?
C21 C22 C25 F18 53.7(6) . . . . ?
N1 Rh1 C26 C27 177.0(3) . . . . ?
C30 Rh1 C26 C27 -121.0(4) . . . . ?
N2 Rh1 C26 C27 115.2(3) . . . . ?
C29 Rh1 C26 C27 -80.4(4) . . . . ?
C28 Rh1 C26 C27 -37.2(3) . . . . ?
Cl1 Rh1 C26 C27 11.7(4) . . . . ?
C1 Rh1 C26 C27 142.7(3) . . . . ?
N1 Rh1 C26 C30 -61.9(3) . . . . ?
N2 Rh1 C26 C30 -123.8(3) . . . . ?
C29 Rh1 C26 C30 40.6(3) . . . . ?
C28 Rh1 C26 C30 83.9(3) . . . . ?
C27 Rh1 C26 C30 121.0(4) . . . . ?
Cl1 Rh1 C26 C30 132.7(3) . . . . ?
C1 Rh1 C26 C30 -96.3(3) . . . . ?
N1 Rh1 C26 C31 56.9(5) . . . . ?
C30 Rh1 C26 C31 118.8(6) . . . . ?
N2 Rh1 C26 C31 -5.0(5) . . . . ?
C29 Rh1 C26 C31 159.4(6) . . . . ?
C28 Rh1 C26 C31 -157.3(5) . . . . ?
C27 Rh1 C26 C31 -120.2(6) . . . . ?
Cl1 Rh1 C26 C31 -108.5(5) . . . . ?
C1 Rh1 C26 C31 22.5(5) . . . . ?
C30 C26 C27 C28 2.1(5) . . . . ?
C31 C26 C27 C28 -178.4(4) . . . . ?
Rh1 C26 C27 C28 61.7(3) . . . . ?
C30 C26 C27 C32 177.3(5) . . . . ?
C31 C26 C27 C32 -3.1(7) . . . . ?
Rh1 C26 C27 C32 -123.0(5) . . . . ?
C30 C26 C27 Rh1 -59.6(3) . . . . ?
C31 C26 C27 Rh1 119.9(4) . . . . ?
N1 Rh1 C27 C28 -124.9(5) . . . . ?
C30 Rh1 C27 C28 -81.4(4) . . . . ?
N2 Rh1 C27 C28 167.6(3) . . . . ?
C29 Rh1 C27 C28 -36.0(4) . . . . ?
C26 Rh1 C27 C28 -117.4(5) . . . . ?
Cl1 Rh1 C27 C28 69.0(4) . . . . ?
C1 Rh1 C27 C28 -178.4(3) . . . . ?
N1 Rh1 C27 C26 -7.5(7) . . . . ?
C30 Rh1 C27 C26 36.0(3) . . . . ?
N2 Rh1 C27 C26 -74.9(3) . . . . ?
C29 Rh1 C27 C26 81.4(3) . . . . ?
C28 Rh1 C27 C26 117.4(5) . . . . ?
Cl1 Rh1 C27 C26 -173.6(2) . . . . ?
C1 Rh1 C27 C26 -61.0(4) . . . . ?
N1 Rh1 C27 C32 112.7(6) . . . . ?
C30 Rh1 C27 C32 156.3(6) . . . . ?
N2 Rh1 C27 C32 45.3(6) . . . . ?
C29 Rh1 C27 C32 -158.4(6) . . . . ?
C26 Rh1 C27 C32 120.3(7) . . . . ?
C28 Rh1 C27 C32 -122.3(7) . . . . ?
Cl1 Rh1 C27 C32 -53.3(6) . . . . ?
C1 Rh1 C27 C32 59.3(6) . . . . ?
C26 C27 C28 C29 -2.3(5) . . . . ?
C32 C27 C28 C29 -177.5(5) . . . . ?
Rh1 C27 C28 C29 58.6(3) . . . . ?
C26 C27 C28 C33 178.9(5) . . . . ?
C32 C27 C28 C33 3.7(8) . . . . ?
Rh1 C27 C28 C33 -120.3(5) . . . . ?
C26 C27 C28 Rh1 -60.8(3) . . . . ?
C32 C27 C28 Rh1 123.9(5) . . . . ?
N1 Rh1 C28 C27 147.0(3) . . . . ?
C30 Rh1 C28 C27 80.9(3) . . . . ?
N2 Rh1 C28 C27 -22.0(5) . . . . ?
C29 Rh1 C28 C27 121.6(5) . . . . ?
C26 Rh1 C28 C27 37.9(3) . . . . ?
Cl1 Rh1 C28 C27 -119.1(3) . . . . ?
C1 Rh1 C28 C27 33(7) . . . . ?
N1 Rh1 C28 C29 25.4(5) . . . . ?
C30 Rh1 C28 C29 -40.8(3) . . . . ?
N2 Rh1 C28 C29 -143.6(4) . . . . ?
C26 Rh1 C28 C29 -83.7(3) . . . . ?
C27 Rh1 C28 C29 -121.6(5) . . . . ?
Cl1 Rh1 C28 C29 119.2(3) . . . . ?
C1 Rh1 C28 C29 -88(7) . . . . ?
N1 Rh1 C28 C33 -93.1(8) . . . . ?
C30 Rh1 C28 C33 -159.2(8) . . . . ?
N2 Rh1 C28 C33 97.9(7) . . . . ?
C29 Rh1 C28 C33 -118.5(8) . . . . ?
C26 Rh1 C28 C33 157.8(8) . . . . ?
C27 Rh1 C28 C33 119.9(8) . . . . ?
Cl1 Rh1 C28 C33 0.8(7) . . . . ?
C1 Rh1 C28 C33 153(6) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C33 C28 C29 C30 -179.5(5) . . . . ?
Rh1 C28 C29 C30 61.3(3) . . . . ?
C27 C28 C29 C34 178.1(5) . . . . ?
C33 C28 C29 C34 -3.1(9) . . . . ?
Rh1 C28 C29 C34 -122.3(6) . . . . ?
C27 C28 C29 Rh1 -59.7(4) . . . . ?
C33 C28 C29 Rh1 119.2(5) . . . . ?
N1 Rh1 C29 C28 -166.5(3) . . . . ?
C30 Rh1 C29 C28 115.0(4) . . . . ?
N2 Rh1 C29 C28 122.4(5) . . . . ?
C26 Rh1 C29 C28 76.7(3) . . . . ?
C27 Rh1 C29 C28 34.7(3) . . . . ?
Cl1 Rh1 C29 C28 -69.5(3) . . . . ?
C1 Rh1 C29 C28 177.0(3) . . . . ?
N1 Rh1 C29 C30 78.5(3) . . . . ?
N2 Rh1 C29 C30 7.3(7) . . . . ?
C26 Rh1 C29 C30 -38.3(3) . . . . ?
C28 Rh1 C29 C30 -115.0(4) . . . . ?
C27 Rh1 C29 C30 -80.3(3) . . . . ?
Cl1 Rh1 C29 C30 175.5(2) . . . . ?
C1 Rh1 C29 C30 62.0(4) . . . . ?
N1 Rh1 C29 C34 -42.0(9) . . . . ?
C30 Rh1 C29 C34 -120.4(10) . . . . ?
N2 Rh1 C29 C34 -113.1(8) . . . . ?
C26 Rh1 C29 C34 -158.7(9) . . . . ?
C28 Rh1 C29 C34 124.6(10) . . . . ?
C27 Rh1 C29 C34 159.2(9) . . . . ?
Cl1 Rh1 C29 C34 55.0(9) . . . . ?
C1 Rh1 C29 C34 -58.4(10) . . . . ?
C27 C26 C30 C29 -1.1(5) . . . . ?
C31 C26 C30 C29 179.4(4) . . . . ?
Rh1 C26 C30 C29 -61.8(3) . . . . ?
C27 C26 C30 C35 179.7(5) . . . . ?
C31 C26 C30 C35 0.2(8) . . . . ?
Rh1 C26 C30 C35 119.0(5) . . . . ?
C27 C26 C30 Rh1 60.8(3) . . . . ?
C31 C26 C30 Rh1 -118.8(4) . . . . ?
C28 C29 C30 C26 -0.3(5) . . . . ?
C34 C29 C30 C26 -176.9(5) . . . . ?
Rh1 C29 C30 C26 62.7(3) . . . . ?
C28 C29 C30 C35 178.9(5) . . . . ?
C34 C29 C30 C35 2.3(8) . . . . ?
Rh1 C29 C30 C35 -118.1(5) . . . . ?
C28 C29 C30 Rh1 -63.0(3) . . . . ?
C34 C29 C30 Rh1 120.4(5) . . . . ?
N1 Rh1 C30 C26 131.0(3) . . . . ?
N2 Rh1 C30 C26 67.7(3) . . . . ?
C29 Rh1 C30 C26 -115.4(4) . . . . ?
C28 Rh1 C30 C26 -76.8(3) . . . . ?
C27 Rh1 C30 C26 -35.5(3) . . . . ?
Cl1 Rh1 C30 C26 -124.5(3) . . . . ?
C1 Rh1 C30 C26 101.8(3) . . . . ?
N1 Rh1 C30 C29 -113.6(3) . . . . ?
N2 Rh1 C30 C29 -176.9(3) . . . . ?
C26 Rh1 C30 C29 115.4(4) . . . . ?
C28 Rh1 C30 C29 38.6(3) . . . . ?
C27 Rh1 C30 C29 79.8(3) . . . . ?
Cl1 Rh1 C30 C29 -9.2(5) . . . . ?
C1 Rh1 C30 C29 -142.9(3) . . . . ?
N1 Rh1 C30 C35 7.9(6) . . . . ?
N2 Rh1 C30 C35 -55.4(6) . . . . ?
C29 Rh1 C30 C35 121.6(7) . . . . ?
C26 Rh1 C30 C35 -123.1(7) . . . . ?
C28 Rh1 C30 C35 160.2(6) . . . . ?
C27 Rh1 C30 C35 -158.6(6) . . . . ?
Cl1 Rh1 C30 C35 112.4(6) . . . . ?
C1 Rh1 C30 C35 -21.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.086
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1e
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1n0
_database_code_depnum_ccdc_archive 'CCDC 1538612'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cl F9 N3 Rh'
_chemical_formula_sum            'C32 H28 Cl F9 N3 Rh'
_chemical_formula_weight         763.93

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C1c1

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

_cell_length_a                   8.2050(3)
_cell_length_b                   26.4106(9)
_cell_length_c                   15.1370(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.241(4)
_cell_angle_gamma                90.00
_cell_volume                     3246.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7809
_cell_measurement_theta_min      3.5380
_cell_measurement_theta_max      28.2030

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22121
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6608
_reflns_number_gt                6157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0644P)²+0.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         6608
_refine_ls_number_parameters     415
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.007
_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 0.46090(3) 1.038064(8) -0.12426(2) 0.03481(9) Uani 1 1 d . . .
Cl1 Cl 0.70882(15) 1.03177(4) -0.19543(8) 0.0499(2) Uani 1 1 d . . .
N1 N 0.5310(5) 0.96843(11) -0.0605(2) 0.0402(7) Uani 1 1 d . . .
N2 N 0.6052(5) 1.03998(11) 0.0024(3) 0.0379(9) Uani 1 1 d . . .
N3 N 0.7413(5) 0.96602(12) 0.0706(2) 0.0462(8) Uani 1 1 d . . .
H3 H 0.7571 0.9795 0.1228 0.055 Uiso 1 1 calc R . .
F1 F 0.3653(10) 0.7430(2) -0.1867(9) 0.283(8) Uani 1 1 d . . .
F2 F 0.5752(18) 0.7511(2) -0.2197(9) 0.313(8) Uani 1 1 d . . .
F3 F 0.5477(13) 0.73133(19) -0.0999(5) 0.209(4) Uani 1 1 d . . .
F4 F 1.1264(9) 1.1746(2) 0.2382(7) 0.253(5) Uani 1 1 d . . .
F5 F 0.9421(11) 1.2186(3) 0.2374(6) 0.203(4) Uani 1 1 d . . .
F6 F 1.0561(9) 1.2273(3) 0.1352(4) 0.187(3) Uani 1 1 d . . .
F7 F 1.2168(6) 0.77800(18) 0.0791(4) 0.146(2) Uani 1 1 d . . .
F8 F 1.1027(9) 0.7729(2) -0.0523(3) 0.161(3) Uani 1 1 d . . .
F9 F 0.9867(8) 0.74471(16) 0.0535(5) 0.151(2) Uani 1 1 d . . .
C1 C 0.6272(5) 0.98980(14) 0.0062(2) 0.0372(7) Uani 1 1 d . . .
C2 C 0.5149(5) 0.91698(14) -0.0837(3) 0.0375(8) Uani 1 1 d . . .
C3 C 0.5077(6) 0.90419(15) -0.1723(3) 0.0471(9) Uani 1 1 d . . .
H3A H 0.5062 0.9295 -0.2152 0.057 Uiso 1 1 calc R . .
C4 C 0.5025(6) 0.85320(18) -0.1982(3) 0.0530(10) Uani 1 1 d . . .
H4 H 0.4997 0.8447 -0.2580 0.064 Uiso 1 1 calc R . .
C5 C 0.5018(6) 0.81597(15) -0.1354(3) 0.0547(12) Uani 1 1 d . . .
C6 C 0.5009(6) 0.82896(17) -0.0469(3) 0.0577(11) Uani 1 1 d . . .
H6 H 0.4977 0.8036 -0.0046 0.069 Uiso 1 1 calc R . .
C7 C 0.5046(6) 0.87879(16) -0.0207(3) 0.0516(10) Uani 1 1 d . . .
H7 H 0.5004 0.8871 0.0386 0.062 Uiso 1 1 calc R . .
C8 C 0.5004(8) 0.76141(19) -0.1632(5) 0.0761(16) Uani 1 1 d . . .
C9 C 0.7079(5) 1.07685(13) 0.0485(2) 0.0361(7) Uani 1 1 d . . .
C10 C 0.7633(5) 1.11662(15) 0.0021(3) 0.0482(9) Uani 1 1 d . . .
H10 H 0.7346 1.1180 -0.0595 0.058 Uiso 1 1 calc R . .
C11 C 0.8600(6) 1.15431(17) 0.0448(3) 0.0552(11) Uani 1 1 d . . .
H11 H 0.8960 1.1810 0.0125 0.066 Uiso 1 1 calc R . .
C12 C 0.9028(6) 1.15196(17) 0.1359(4) 0.0554(13) Uani 1 1 d . . .
C13 C 0.8448(7) 1.11418(18) 0.1841(3) 0.0604(12) Uani 1 1 d . . .
H13 H 0.8705 1.1138 0.2460 0.072 Uiso 1 1 calc R . .
C14 C 0.7474(6) 1.07625(15) 0.1406(3) 0.0465(9) Uani 1 1 d . . .
H14 H 0.7085 1.0503 0.1735 0.056 Uiso 1 1 calc R . .
C15 C 1.0145(8) 1.1913(2) 0.1830(5) 0.0813(18) Uani 1 1 d . . .
C16 C 0.8320(5) 0.92250(15) 0.0581(3) 0.0428(9) Uani 1 1 d . . .
C17 C 0.8813(5) 0.91027(16) -0.0229(3) 0.0471(9) Uani 1 1 d . . .
H17 H 0.8609 0.9327 -0.0707 0.056 Uiso 1 1 calc R . .
C18 C 0.9600(5) 0.86523(18) -0.0332(3) 0.0518(10) Uani 1 1 d . . .
H18 H 0.9891 0.8567 -0.0885 0.062 Uiso 1 1 calc R . .
C19 C 0.9965(6) 0.83234(17) 0.0387(3) 0.0534(10) Uani 1 1 d . . .
C20 C 0.9570(7) 0.8459(2) 0.1201(4) 0.0604(14) Uani 1 1 d . . .
H20 H 0.9856 0.8247 0.1689 0.072 Uiso 1 1 calc R . .
C21 C 0.8750(6) 0.89081(16) 0.1311(3) 0.0533(11) Uani 1 1 d . . .
H21 H 0.8489 0.8997 0.1868 0.064 Uiso 1 1 calc R . .
C22 C 1.0737(9) 0.7826(2) 0.0274(4) 0.0801(18) Uani 1 1 d . . .
C23 C 0.2104(5) 1.05093(18) -0.1056(3) 0.0471(9) Uani 1 1 d . . .
C24 C 0.2119(5) 1.02667(17) -0.1903(3) 0.0504(10) Uani 1 1 d . . .
C25 C 0.2964(6) 1.0581(2) -0.2439(4) 0.0564(12) Uani 1 1 d . . .
C26 C 0.3494(6) 1.10329(18) -0.1931(3) 0.0576(12) Uani 1 1 d . . .
C27 C 0.2924(5) 1.09874(16) -0.1086(3) 0.0517(10) Uani 1 1 d . . .
C28 C 0.1231(8) 1.0309(2) -0.0316(4) 0.0790(18) Uani 1 1 d . . .
H28A H 0.1398 1.0537 0.0183 0.118 Uiso 1 1 calc R . .
H28B H 0.1664 0.9982 -0.0133 0.118 Uiso 1 1 calc R . .
H28C H 0.0073 1.0280 -0.0526 0.118 Uiso 1 1 calc R . .
C29 C 0.1330(7) 0.9780(2) -0.2171(5) 0.0813(18) Uani 1 1 d . . .
H29A H 0.0857 0.9641 -0.1680 0.122 Uiso 1 1 calc R . .
H29B H 0.2138 0.9550 -0.2339 0.122 Uiso 1 1 calc R . .
H29C H 0.0481 0.9832 -0.2668 0.122 Uiso 1 1 calc R . .
C30 C 0.3256(10) 1.0465(4) -0.3377(4) 0.107(3) Uani 1 1 d . . .
H30A H 0.3853 1.0739 -0.3598 0.160 Uiso 1 1 calc R . .
H30B H 0.2218 1.0424 -0.3752 0.160 Uiso 1 1 calc R . .
H30C H 0.3884 1.0158 -0.3379 0.160 Uiso 1 1 calc R . .
C31 C 0.4377(9) 1.1482(3) -0.2250(6) 0.111(3) Uani 1 1 d . . .
H31A H 0.4628 1.1416 -0.2840 0.167 Uiso 1 1 calc R . .
H31B H 0.5379 1.1540 -0.1852 0.167 Uiso 1 1 calc R . .
H31C H 0.3686 1.1775 -0.2263 0.167 Uiso 1 1 calc R . .
C32 C 0.3165(7) 1.1363(2) -0.0332(5) 0.0826(18) Uani 1 1 d . . .
H32A H 0.2659 1.1236 0.0158 0.124 Uiso 1 1 calc R . .
H32B H 0.2668 1.1679 -0.0531 0.124 Uiso 1 1 calc R . .
H32C H 0.4321 1.1412 -0.0142 0.124 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
Rh1 N2 2.105(4) . ?
Rh1 N1 2.118(3) . ?
Rh1 C23 2.141(4) . ?
Rh1 C26 2.149(4) . ?
Rh1 C27 2.152(4) . ?
Rh1 C25 2.163(5) . ?
Rh1 C24 2.163(4) . ?
Rh1 Cl1 2.4402(13) . ?
Rh1 C1 2.572(4) . ?
N1 C1 1.317(5) . ?
N1 C2 1.405(5) . ?
N2 C1 1.338(4) . ?
N2 C9 1.406(5) . ?
N3 C16 1.397(5) . ?
N3 C1 1.399(5) . ?
N3 H3 0.8600 . ?
F1 C8 1.216(9) . ?
F2 C8 1.154(9) . ?
F3 C8 1.262(9) . ?
F4 C15 1.232(8) . ?
F5 C15 1.301(9) . ?
F6 C15 1.270(8) . ?
F7 C22 1.320(8) . ?
F8 C22 1.288(8) . ?
F9 C22 1.322(8) . ?
C2 C3 1.377(6) . ?
C2 C7 1.399(6) . ?
C3 C4 1.401(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(7) . ?
C5 C8 1.501(6) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.377(6) . ?
C9 C14 1.386(5) . ?
C10 C11 1.375(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(7) . ?
C12 C15 1.497(7) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.384(6) . ?
C16 C21 1.390(6) . ?
C17 C18 1.373(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(7) . ?
C19 C22 1.479(6) . ?
C20 C21 1.385(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C27 1.435(7) . ?
C23 C24 1.435(7) . ?
C23 C28 1.510(8) . ?
C24 C25 1.410(8) . ?
C24 C29 1.469(7) . ?
C25 C26 1.452(8) . ?
C25 C30 1.505(8) . ?
C26 C27 1.430(7) . ?
C26 C31 1.504(7) . ?
C27 C32 1.502(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N1 61.67(12) . . ?
N2 Rh1 C23 107.54(18) . . ?
N1 Rh1 C23 106.31(17) . . ?
N2 Rh1 C26 124.58(17) . . ?
N1 Rh1 C26 170.44(16) . . ?
C23 Rh1 C26 65.61(18) . . ?
N2 Rh1 C27 99.67(16) . . ?
N1 Rh1 C27 137.17(17) . . ?
C23 Rh1 C27 39.05(18) . . ?
C26 Rh1 C27 38.83(19) . . ?
N2 Rh1 C25 163.48(19) . . ?
N1 Rh1 C25 133.6(2) . . ?
C23 Rh1 C25 64.92(19) . . ?
C26 Rh1 C25 39.4(2) . . ?
C27 Rh1 C25 65.0(2) . . ?
N2 Rh1 C24 142.68(18) . . ?
N1 Rh1 C24 105.46(16) . . ?
C23 Rh1 C24 38.95(18) . . ?
C26 Rh1 C24 65.11(18) . . ?
C27 Rh1 C24 64.88(17) . . ?
C25 Rh1 C24 38.0(2) . . ?
N2 Rh1 Cl1 90.46(13) . . ?
N1 Rh1 Cl1 87.29(11) . . ?
C23 Rh1 Cl1 161.02(13) . . ?
C26 Rh1 Cl1 99.45(13) . . ?
C27 Rh1 Cl1 133.54(13) . . ?
C25 Rh1 Cl1 96.13(15) . . ?
C24 Rh1 Cl1 125.33(13) . . ?
N2 Rh1 C1 31.25(11) . . ?
N1 Rh1 C1 30.72(13) . . ?
C23 Rh1 C1 113.01(16) . . ?
C26 Rh1 C1 155.78(17) . . ?
C27 Rh1 C1 124.26(15) . . ?
C25 Rh1 C1 164.28(19) . . ?
C24 Rh1 C1 130.40(16) . . ?
Cl1 Rh1 C1 85.48(9) . . ?
C1 N1 C2 129.1(3) . . ?
C1 N1 Rh1 94.1(2) . . ?
C2 N1 Rh1 135.8(3) . . ?
C1 N2 C9 126.7(4) . . ?
C1 N2 Rh1 94.0(3) . . ?
C9 N2 Rh1 133.5(3) . . ?
C16 N3 C1 126.3(3) . . ?
C16 N3 H3 116.9 . . ?
C1 N3 H3 116.9 . . ?
N1 C1 N2 109.2(3) . . ?
N1 C1 N3 127.6(3) . . ?
N2 C1 N3 123.2(4) . . ?
N1 C1 Rh1 55.20(18) . . ?
N2 C1 Rh1 54.7(2) . . ?
N3 C1 Rh1 170.2(3) . . ?
C3 C2 C7 119.3(4) . . ?
C3 C2 N1 118.0(4) . . ?
C7 C2 N1 122.7(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C8 119.7(5) . . ?
C6 C5 C8 120.6(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
F2 C8 F1 104.5(9) . . ?
F2 C8 F3 106.0(8) . . ?
F1 C8 F3 98.0(9) . . ?
F2 C8 C5 116.8(6) . . ?
F1 C8 C5 115.8(5) . . ?
F3 C8 C5 113.7(6) . . ?
C10 C9 C14 118.4(4) . . ?
C10 C9 N2 119.5(4) . . ?
C14 C9 N2 122.0(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 C15 119.4(5) . . ?
C11 C12 C15 119.8(5) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.3(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
F4 C15 F6 114.8(8) . . ?
F4 C15 F5 97.6(8) . . ?
F6 C15 F5 97.4(6) . . ?
F4 C15 C12 114.9(5) . . ?
F6 C15 C12 116.4(5) . . ?
F5 C15 C12 112.5(6) . . ?
C17 C16 C21 119.4(4) . . ?
C17 C16 N3 122.7(4) . . ?
C21 C16 N3 117.9(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C22 119.8(5) . . ?
C18 C19 C22 120.8(5) . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.5(4) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
F8 C22 F7 105.6(6) . . ?
F8 C22 F9 108.0(6) . . ?
F7 C22 F9 103.1(6) . . ?
F8 C22 C19 115.1(5) . . ?
F7 C22 C19 111.9(5) . . ?
F9 C22 C19 112.3(5) . . ?
C27 C23 C24 107.5(4) . . ?
C27 C23 C28 127.3(5) . . ?
C24 C23 C28 124.9(5) . . ?
C27 C23 Rh1 70.9(2) . . ?
C24 C23 Rh1 71.3(2) . . ?
C28 C23 Rh1 127.5(4) . . ?
C25 C24 C23 108.6(4) . . ?
C25 C24 C29 126.1(5) . . ?
C23 C24 C29 125.2(5) . . ?
C25 C24 Rh1 71.0(3) . . ?
C23 C24 Rh1 69.7(2) . . ?
C29 C24 Rh1 126.8(3) . . ?
C24 C25 C26 108.3(5) . . ?
C24 C25 C30 125.5(6) . . ?
C26 C25 C30 126.1(6) . . ?
C24 C25 Rh1 71.0(3) . . ?
C26 C25 Rh1 69.8(3) . . ?
C30 C25 Rh1 125.1(4) . . ?
C27 C26 C25 107.0(4) . . ?
C27 C26 C31 126.0(6) . . ?
C25 C26 C31 126.9(6) . . ?
C27 C26 Rh1 70.7(2) . . ?
C25 C26 Rh1 70.8(3) . . ?
C31 C26 Rh1 126.6(4) . . ?
C26 C27 C23 108.5(4) . . ?
C26 C27 C32 126.9(5) . . ?
C23 C27 C32 124.6(5) . . ?
C26 C27 Rh1 70.5(2) . . ?
C23 C27 Rh1 70.1(2) . . ?
C32 C27 Rh1 123.9(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Rh1 N1 C1 -6.3(2) . . . . ?
C23 Rh1 N1 C1 -107.8(3) . . . . ?
C26 Rh1 N1 C1 -139.2(10) . . . . ?
C27 Rh1 N1 C1 -78.8(3) . . . . ?
C25 Rh1 N1 C1 -178.4(3) . . . . ?
C24 Rh1 N1 C1 -148.3(3) . . . . ?
Cl1 Rh1 N1 C1 85.7(2) . . . . ?
N2 Rh1 N1 C2 -174.8(5) . . . . ?
C23 Rh1 N1 C2 83.8(4) . . . . ?
C26 Rh1 N1 C2 52.3(12) . . . . ?
C27 Rh1 N1 C2 112.7(4) . . . . ?
C25 Rh1 N1 C2 13.1(5) . . . . ?
C24 Rh1 N1 C2 43.2(4) . . . . ?
Cl1 Rh1 N1 C2 -82.8(4) . . . . ?
C1 Rh1 N1 C2 -168.5(6) . . . . ?
N1 Rh1 N2 C1 6.2(2) . . . . ?
C23 Rh1 N2 C1 105.6(3) . . . . ?
C26 Rh1 N2 C1 177.7(3) . . . . ?
C27 Rh1 N2 C1 145.1(3) . . . . ?
C25 Rh1 N2 C1 165.8(6) . . . . ?
C24 Rh1 N2 C1 84.2(4) . . . . ?
Cl1 Rh1 N2 C1 -80.5(3) . . . . ?
N1 Rh1 N2 C9 159.3(5) . . . . ?
C23 Rh1 N2 C9 -101.3(4) . . . . ?
C26 Rh1 N2 C9 -29.2(5) . . . . ?
C27 Rh1 N2 C9 -61.8(4) . . . . ?
C25 Rh1 N2 C9 -41.1(11) . . . . ?
C24 Rh1 N2 C9 -122.7(4) . . . . ?
Cl1 Rh1 N2 C9 72.6(4) . . . . ?
C1 Rh1 N2 C9 153.1(6) . . . . ?
C2 N1 C1 N2 178.9(4) . . . . ?
Rh1 N1 C1 N2 9.2(4) . . . . ?
C2 N1 C1 N3 1.4(7) . . . . ?
Rh1 N1 C1 N3 -168.3(4) . . . . ?
C2 N1 C1 Rh1 169.7(5) . . . . ?
C9 N2 C1 N1 -165.1(4) . . . . ?
Rh1 N2 C1 N1 -9.3(4) . . . . ?
C9 N2 C1 N3 12.5(7) . . . . ?
Rh1 N2 C1 N3 168.4(3) . . . . ?
C9 N2 C1 Rh1 -155.8(6) . . . . ?
C16 N3 C1 N1 31.6(7) . . . . ?
C16 N3 C1 N2 -145.6(4) . . . . ?
C16 N3 C1 Rh1 -71.1(17) . . . . ?
N2 Rh1 C1 N1 169.3(4) . . . . ?
C23 Rh1 C1 N1 83.2(3) . . . . ?
C26 Rh1 C1 N1 164.7(4) . . . . ?
C27 Rh1 C1 N1 126.2(3) . . . . ?
C25 Rh1 C1 N1 4.2(7) . . . . ?
C24 Rh1 C1 N1 41.7(3) . . . . ?
Cl1 Rh1 C1 N1 -92.3(2) . . . . ?
N1 Rh1 C1 N2 -169.3(4) . . . . ?
C23 Rh1 C1 N2 -86.1(3) . . . . ?
C26 Rh1 C1 N2 -4.6(5) . . . . ?
C27 Rh1 C1 N2 -43.1(3) . . . . ?
C25 Rh1 C1 N2 -165.1(7) . . . . ?
C24 Rh1 C1 N2 -127.6(3) . . . . ?
Cl1 Rh1 C1 N2 98.4(3) . . . . ?
N2 Rh1 C1 N3 -81.0(16) . . . . ?
N1 Rh1 C1 N3 109.7(17) . . . . ?
C23 Rh1 C1 N3 -167.1(16) . . . . ?
C26 Rh1 C1 N3 -85.7(16) . . . . ?
C27 Rh1 C1 N3 -124.1(16) . . . . ?
C25 Rh1 C1 N3 113.9(16) . . . . ?
C24 Rh1 C1 N3 151.3(16) . . . . ?
Cl1 Rh1 C1 N3 17.4(16) . . . . ?
C1 N1 C2 C3 -136.1(5) . . . . ?
Rh1 N1 C2 C3 29.0(6) . . . . ?
C1 N1 C2 C7 44.4(7) . . . . ?
Rh1 N1 C2 C7 -150.5(4) . . . . ?
C7 C2 C3 C4 -4.7(7) . . . . ?
N1 C2 C3 C4 175.8(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C3 C4 C5 C8 -178.5(5) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C8 C5 C6 C7 179.0(5) . . . . ?
C5 C6 C7 C2 -2.1(7) . . . . ?
C3 C2 C7 C6 5.2(7) . . . . ?
N1 C2 C7 C6 -175.4(4) . . . . ?
C4 C5 C8 F2 36.4(13) . . . . ?
C6 C5 C8 F2 -144.2(11) . . . . ?
C4 C5 C8 F1 -87.3(10) . . . . ?
C6 C5 C8 F1 92.1(10) . . . . ?
C4 C5 C8 F3 160.3(7) . . . . ?
C6 C5 C8 F3 -20.2(9) . . . . ?
C1 N2 C9 C10 128.2(5) . . . . ?
Rh1 N2 C9 C10 -17.6(6) . . . . ?
C1 N2 C9 C14 -55.9(6) . . . . ?
Rh1 N2 C9 C14 158.3(3) . . . . ?
C14 C9 C10 C11 2.0(6) . . . . ?
N2 C9 C10 C11 178.1(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 -2.8(8) . . . . ?
C10 C11 C12 C15 177.1(5) . . . . ?
C11 C12 C13 C14 2.9(8) . . . . ?
C15 C12 C13 C14 -177.0(5) . . . . ?
C10 C9 C14 C13 -2.0(6) . . . . ?
N2 C9 C14 C13 -177.9(4) . . . . ?
C12 C13 C14 C9 -0.5(7) . . . . ?
C13 C12 C15 F4 45.9(11) . . . . ?
C11 C12 C15 F4 -134.0(9) . . . . ?
C13 C12 C15 F6 -175.7(7) . . . . ?
C11 C12 C15 F6 4.3(10) . . . . ?
C13 C12 C15 F5 -64.5(8) . . . . ?
C11 C12 C15 F5 115.5(8) . . . . ?
C1 N3 C16 C17 31.0(7) . . . . ?
C1 N3 C16 C21 -149.6(4) . . . . ?
C21 C16 C17 C18 5.3(7) . . . . ?
N3 C16 C17 C18 -175.3(4) . . . . ?
C16 C17 C18 C19 -2.4(7) . . . . ?
C17 C18 C19 C20 -1.7(8) . . . . ?
C17 C18 C19 C22 176.9(5) . . . . ?
C18 C19 C20 C21 2.8(8) . . . . ?
C22 C19 C20 C21 -175.8(6) . . . . ?
C19 C20 C21 C16 0.1(8) . . . . ?
C17 C16 C21 C20 -4.2(7) . . . . ?
N3 C16 C21 C20 176.4(4) . . . . ?
C20 C19 C22 F8 178.5(7) . . . . ?
C18 C19 C22 F8 -0.1(9) . . . . ?
C20 C19 C22 F7 -61.0(8) . . . . ?
C18 C19 C22 F7 120.4(6) . . . . ?
C20 C19 C22 F9 54.4(8) . . . . ?
C18 C19 C22 F9 -124.2(6) . . . . ?
N2 Rh1 C23 C27 83.7(3) . . . . ?
N1 Rh1 C23 C27 148.5(3) . . . . ?
C26 Rh1 C23 C27 -37.0(3) . . . . ?
C25 Rh1 C23 C27 -80.5(3) . . . . ?
C24 Rh1 C23 C27 -117.0(4) . . . . ?
Cl1 Rh1 C23 C27 -77.2(5) . . . . ?
C1 Rh1 C23 C27 116.6(3) . . . . ?
N2 Rh1 C23 C24 -159.4(2) . . . . ?
N1 Rh1 C23 C24 -94.6(3) . . . . ?
C26 Rh1 C23 C24 80.0(3) . . . . ?
C27 Rh1 C23 C24 117.0(4) . . . . ?
C25 Rh1 C23 C24 36.4(3) . . . . ?
Cl1 Rh1 C23 C24 39.8(6) . . . . ?
C1 Rh1 C23 C24 -126.5(3) . . . . ?
N2 Rh1 C23 C28 -39.2(5) . . . . ?
N1 Rh1 C23 C28 25.6(5) . . . . ?
C26 Rh1 C23 C28 -159.9(5) . . . . ?
C27 Rh1 C23 C28 -122.9(6) . . . . ?
C25 Rh1 C23 C28 156.6(6) . . . . ?
C24 Rh1 C23 C28 120.2(6) . . . . ?
Cl1 Rh1 C23 C28 160.0(4) . . . . ?
C1 Rh1 C23 C28 -6.3(5) . . . . ?
C27 C23 C24 C25 1.4(5) . . . . ?
C28 C23 C24 C25 176.2(5) . . . . ?
Rh1 C23 C24 C25 -60.6(3) . . . . ?
C27 C23 C24 C29 -176.7(4) . . . . ?
C28 C23 C24 C29 -1.9(7) . . . . ?
Rh1 C23 C24 C29 121.3(5) . . . . ?
C27 C23 C24 Rh1 62.0(3) . . . . ?
C28 C23 C24 Rh1 -123.2(5) . . . . ?
N2 Rh1 C24 C25 152.8(3) . . . . ?
N1 Rh1 C24 C25 -143.9(3) . . . . ?
C23 Rh1 C24 C25 119.2(4) . . . . ?
C26 Rh1 C24 C25 37.8(3) . . . . ?
C27 Rh1 C24 C25 80.8(4) . . . . ?
Cl1 Rh1 C24 C25 -46.1(4) . . . . ?
C1 Rh1 C24 C25 -164.5(3) . . . . ?
N2 Rh1 C24 C23 33.7(4) . . . . ?
N1 Rh1 C24 C23 97.0(3) . . . . ?
C26 Rh1 C24 C23 -81.4(3) . . . . ?
C27 Rh1 C24 C23 -38.3(3) . . . . ?
C25 Rh1 C24 C23 -119.2(4) . . . . ?
Cl1 Rh1 C24 C23 -165.2(2) . . . . ?
C1 Rh1 C24 C23 76.3(3) . . . . ?
N2 Rh1 C24 C29 -85.8(6) . . . . ?
N1 Rh1 C24 C29 -22.5(5) . . . . ?
C23 Rh1 C24 C29 -119.4(6) . . . . ?
C26 Rh1 C24 C29 159.2(6) . . . . ?
C27 Rh1 C24 C29 -157.8(6) . . . . ?
C25 Rh1 C24 C29 121.4(6) . . . . ?
Cl1 Rh1 C24 C29 75.4(5) . . . . ?
C1 Rh1 C24 C29 -43.1(6) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C29 C24 C25 C26 177.8(4) . . . . ?
Rh1 C24 C25 C26 -60.1(3) . . . . ?
C23 C24 C25 C30 179.9(5) . . . . ?
C29 C24 C25 C30 -2.0(8) . . . . ?
Rh1 C24 C25 C30 120.1(6) . . . . ?
C23 C24 C25 Rh1 59.8(3) . . . . ?
C29 C24 C25 Rh1 -122.1(5) . . . . ?
N2 Rh1 C25 C24 -103.2(8) . . . . ?
N1 Rh1 C25 C24 51.7(4) . . . . ?
C23 Rh1 C25 C24 -37.3(3) . . . . ?
C26 Rh1 C25 C24 -118.8(4) . . . . ?
C27 Rh1 C25 C24 -80.6(3) . . . . ?
Cl1 Rh1 C25 C24 143.8(3) . . . . ?
C1 Rh1 C25 C24 48.7(8) . . . . ?
N2 Rh1 C25 C26 15.5(9) . . . . ?
N1 Rh1 C25 C26 170.5(3) . . . . ?
C23 Rh1 C25 C26 81.5(3) . . . . ?
C27 Rh1 C25 C26 38.2(3) . . . . ?
C24 Rh1 C25 C26 118.8(4) . . . . ?
Cl1 Rh1 C25 C26 -97.4(3) . . . . ?
C1 Rh1 C25 C26 167.5(5) . . . . ?
N2 Rh1 C25 C30 136.2(7) . . . . ?
N1 Rh1 C25 C30 -68.9(7) . . . . ?
C23 Rh1 C25 C30 -157.9(7) . . . . ?
C26 Rh1 C25 C30 120.6(7) . . . . ?
C27 Rh1 C25 C30 158.8(7) . . . . ?
C24 Rh1 C25 C30 -120.6(8) . . . . ?
Cl1 Rh1 C25 C30 23.2(6) . . . . ?
C1 Rh1 C25 C30 -71.9(9) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C30 C25 C26 C27 178.8(5) . . . . ?
Rh1 C25 C26 C27 -61.8(3) . . . . ?
C24 C25 C26 C31 -177.3(5) . . . . ?
C30 C25 C26 C31 2.5(9) . . . . ?
Rh1 C25 C26 C31 121.9(5) . . . . ?
C24 C25 C26 Rh1 60.8(3) . . . . ?
C30 C25 C26 Rh1 -119.4(6) . . . . ?
N2 Rh1 C26 C27 -57.9(3) . . . . ?
N1 Rh1 C26 C27 70.5(11) . . . . ?
C23 Rh1 C26 C27 37.2(3) . . . . ?
C25 Rh1 C26 C27 116.8(4) . . . . ?
C24 Rh1 C26 C27 80.2(3) . . . . ?
Cl1 Rh1 C26 C27 -155.1(2) . . . . ?
C1 Rh1 C26 C27 -55.0(5) . . . . ?
N2 Rh1 C26 C25 -174.7(3) . . . . ?
N1 Rh1 C26 C25 -46.2(12) . . . . ?
C23 Rh1 C26 C25 -79.6(3) . . . . ?
C27 Rh1 C26 C25 -116.8(4) . . . . ?
C24 Rh1 C26 C25 -36.5(3) . . . . ?
Cl1 Rh1 C26 C25 88.2(3) . . . . ?
C1 Rh1 C26 C25 -171.8(3) . . . . ?
N2 Rh1 C26 C31 63.1(6) . . . . ?
N1 Rh1 C26 C31 -168.4(9) . . . . ?
C23 Rh1 C26 C31 158.2(7) . . . . ?
C27 Rh1 C26 C31 121.0(7) . . . . ?
C25 Rh1 C26 C31 -122.2(7) . . . . ?
C24 Rh1 C26 C31 -158.7(7) . . . . ?
Cl1 Rh1 C26 C31 -34.1(6) . . . . ?
C1 Rh1 C26 C31 66.0(8) . . . . ?
C25 C26 C27 C23 1.9(5) . . . . ?
C31 C26 C27 C23 178.2(5) . . . . ?
Rh1 C26 C27 C23 -60.0(3) . . . . ?
C25 C26 C27 C32 -179.8(4) . . . . ?
C31 C26 C27 C32 -3.4(8) . . . . ?
Rh1 C26 C27 C32 118.3(4) . . . . ?
C25 C26 C27 Rh1 61.9(3) . . . . ?
C31 C26 C27 Rh1 -121.8(5) . . . . ?
C24 C23 C27 C26 -2.0(5) . . . . ?
C28 C23 C27 C26 -176.6(4) . . . . ?
Rh1 C23 C27 C26 60.3(3) . . . . ?
C24 C23 C27 C32 179.5(4) . . . . ?
C28 C23 C27 C32 4.9(7) . . . . ?
Rh1 C23 C27 C32 -118.1(4) . . . . ?
C24 C23 C27 Rh1 -62.3(3) . . . . ?
C28 C23 C27 Rh1 123.1(5) . . . . ?
N2 Rh1 C27 C26 134.9(3) . . . . ?
N1 Rh1 C27 C26 -166.7(3) . . . . ?
C23 Rh1 C27 C26 -119.1(4) . . . . ?
C25 Rh1 C27 C26 -38.7(3) . . . . ?
C24 Rh1 C27 C26 -80.9(3) . . . . ?
Cl1 Rh1 C27 C26 35.0(3) . . . . ?
C1 Rh1 C27 C26 156.0(3) . . . . ?
N2 Rh1 C27 C23 -106.0(3) . . . . ?
N1 Rh1 C27 C23 -47.6(3) . . . . ?
C26 Rh1 C27 C23 119.1(4) . . . . ?
C25 Rh1 C27 C23 80.4(3) . . . . ?
C24 Rh1 C27 C23 38.2(3) . . . . ?
Cl1 Rh1 C27 C23 154.1(2) . . . . ?
C1 Rh1 C27 C23 -84.9(3) . . . . ?
N2 Rh1 C27 C32 13.0(5) . . . . ?
N1 Rh1 C27 C32 71.4(5) . . . . ?
C23 Rh1 C27 C32 119.0(6) . . . . ?
C26 Rh1 C27 C32 -122.0(6) . . . . ?
C25 Rh1 C27 C32 -160.6(5) . . . . ?
C24 Rh1 C27 C32 157.2(5) . . . . ?
Cl1 Rh1 C27 C32 -87.0(5) . . . . ?
C1 Rh1 C27 C32 34.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1k
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1v6
_database_code_depnum_ccdc_archive 'CCDC 1538618'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H31 Cl3 F6 N4 Rh Sb'
_chemical_formula_sum            'C31 H31 Cl3 F6 N4 Rh Sb'
_chemical_formula_weight         904.61

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

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

_cell_length_a                   8.556(4)
_cell_length_b                   13.968(6)
_cell_length_c                   15.438(7)
_cell_angle_alpha                88.234(12)
_cell_angle_beta                 82.724(16)
_cell_angle_gamma                86.156(14)
_cell_volume                     1825.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3633
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      31.4

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7479
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_process_details   ?

_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  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13723
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6353
_reflns_number_gt                5620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0944P)²+8.7611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6353
_refine_ls_number_parameters     405
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.2107
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.080
_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
Rh1 Rh 0.17522(7) 0.26912(4) 0.29395(4) 0.0307(2) Uani 1 1 d . . .
Cl1 Cl 0.2808(3) 0.05780(14) 0.14614(15) 0.0472(5) Uani 1 1 d . . .
Cl3 Cl -0.2863(3) 0.44310(15) -0.00924(15) 0.0477(5) Uani 1 1 d . . .
Cl2 Cl -0.0362(3) 0.54694(17) 0.17765(15) 0.0516(6) Uani 1 1 d . . .
N2 N -0.0269(8) 0.3476(5) 0.2560(4) 0.0369(15) Uani 1 1 d . . .
N3 N -0.1139(8) 0.3326(5) 0.1174(4) 0.0351(15) Uani 1 1 d . . .
N1 N 0.1228(7) 0.2534(4) 0.1628(4) 0.0295(13) Uani 1 1 d . . .
N4 N 0.0333(9) 0.1527(5) 0.3269(5) 0.0437(17) Uani 1 1 d . . .
C2 C 0.2127(9) 0.2357(6) 0.0822(5) 0.0326(16) Uani 1 1 d . . .
C3 C 0.2925(11) 0.1469(6) 0.0648(6) 0.0421(19) Uani 1 1 d U . .
C4 C 0.3788(13) 0.1275(8) -0.0159(7) 0.062(3) Uani 1 1 d U . .
H3 H 0.4297 0.0658 -0.0269 0.074 Uiso 1 1 calc R . .
C5 C 0.3900(15) 0.1987(10) -0.0797(8) 0.077(3) Uani 1 1 d U . .
H4 H 0.4514 0.1863 -0.1343 0.093 Uiso 1 1 calc R . .
C6 C 0.3139(13) 0.2870(9) -0.0654(7) 0.065(3) Uani 1 1 d . . .
H5 H 0.3201 0.3350 -0.1105 0.078 Uiso 1 1 calc R . .
C7 C 0.2272(11) 0.3066(6) 0.0155(6) 0.044(2) Uani 1 1 d . . .
H6 H 0.1773 0.3687 0.0257 0.053 Uiso 1 1 calc R . .
C1 C -0.0035(9) 0.3124(5) 0.1741(5) 0.0318(16) Uani 1 1 d . . .
C14 C -0.1425(9) 0.2788(5) 0.0463(5) 0.0327(16) Uani 1 1 d . . .
C19 C -0.0990(10) 0.1812(6) 0.0415(6) 0.0403(19) Uani 1 1 d . . .
H9 H -0.0519 0.1484 0.0875 0.048 Uiso 1 1 calc R . .
C18 C -0.1264(12) 0.1314(7) -0.0337(7) 0.053(2) Uani 1 1 d . . .
H10 H -0.0998 0.0644 -0.0374 0.064 Uiso 1 1 calc R . .
C17 C -0.1910(14) 0.1794(7) -0.1013(7) 0.061(3) Uani 1 1 d U . .
H11 H -0.2012 0.1464 -0.1530 0.073 Uiso 1 1 calc R . .
C16 C -0.2419(13) 0.2768(7) -0.0942(6) 0.053(2) Uani 1 1 d U . .
H12 H -0.2932 0.3095 -0.1386 0.064 Uiso 1 1 calc R . .
C15 C -0.2150(10) 0.3232(6) -0.0209(5) 0.0382(18) Uani 1 1 d . . .
C8 C -0.1498(9) 0.4096(5) 0.2914(5) 0.0325(16) Uani 1 1 d . . .
C9 C -0.1677(10) 0.5041(6) 0.2624(5) 0.0382(18) Uani 1 1 d . . .
C10 C -0.2871(11) 0.5674(6) 0.3015(6) 0.043(2) Uani 1 1 d . . .
H16 H -0.2977 0.6319 0.2808 0.051 Uiso 1 1 calc R . .
C11 C -0.3897(10) 0.5348(6) 0.3707(5) 0.042(2) Uani 1 1 d . . .
H17 H -0.4732 0.5769 0.3966 0.051 Uiso 1 1 calc R . .
C12 C -0.3727(10) 0.4416(6) 0.4030(5) 0.0400(19) Uani 1 1 d . . .
H18 H -0.4420 0.4206 0.4518 0.048 Uiso 1 1 calc R . .
C13 C -0.2533(10) 0.3791(6) 0.3635(5) 0.0379(18) Uani 1 1 d . . .
H19 H -0.2416 0.3150 0.3855 0.045 Uiso 1 1 calc R . .
C20 C 0.3651(10) 0.3612(6) 0.2831(5) 0.0398(19) Uani 1 1 d . . .
C21 C 0.4297(10) 0.2637(7) 0.2874(5) 0.0407(19) Uani 1 1 d . . .
C22 C 0.3655(11) 0.2202(6) 0.3675(6) 0.044(2) Uani 1 1 d . . .
C23 C 0.2633(11) 0.2896(7) 0.4168(5) 0.043(2) Uani 1 1 d . . .
C24 C 0.2670(10) 0.3792(6) 0.3651(5) 0.0391(19) Uani 1 1 d . . .
C25 C 0.4024(12) 0.4310(7) 0.2102(6) 0.053(2) Uani 1 1 d U . .
H25A H 0.3428 0.4923 0.2234 0.080 Uiso 1 1 calc R . .
H25B H 0.3734 0.4061 0.1562 0.080 Uiso 1 1 calc R . .
H25C H 0.5157 0.4408 0.2029 0.080 Uiso 1 1 calc R . .
C26 C 0.1738(12) 0.4708(7) 0.3910(7) 0.055(2) Uani 1 1 d U . .
H26A H 0.1184 0.4632 0.4501 0.082 Uiso 1 1 calc R . .
H26B H 0.0968 0.4863 0.3500 0.082 Uiso 1 1 calc R . .
H26C H 0.2455 0.5229 0.3898 0.082 Uiso 1 1 calc R . .
C27 C 0.1790(13) 0.2767(8) 0.5050(6) 0.060(3) Uani 1 1 d U . .
H27A H 0.1173 0.3362 0.5224 0.090 Uiso 1 1 calc R . .
H27B H 0.2555 0.2609 0.5463 0.090 Uiso 1 1 calc R . .
H27C H 0.1081 0.2244 0.5053 0.090 Uiso 1 1 calc R . .
C28 C 0.4019(14) 0.1199(8) 0.3976(8) 0.066(3) Uani 1 1 d U . .
H28A H 0.3423 0.1084 0.4550 0.099 Uiso 1 1 calc R . .
H28B H 0.5152 0.1100 0.4018 0.099 Uiso 1 1 calc R . .
H28C H 0.3721 0.0752 0.3557 0.099 Uiso 1 1 calc R . .
C29 C 0.5473(11) 0.2172(8) 0.2175(7) 0.055(2) Uani 1 1 d U . .
H29A H 0.5707 0.2633 0.1692 0.082 Uiso 1 1 calc R . .
H29B H 0.5029 0.1610 0.1959 0.082 Uiso 1 1 calc R . .
H29C H 0.6448 0.1971 0.2421 0.082 Uiso 1 1 calc R . .
C30 C -0.0316(12) 0.0851(7) 0.3428(7) 0.054(2) Uani 1 1 d U . .
C31 C -0.1180(16) -0.0037(9) 0.3617(10) 0.086(4) Uani 1 1 d U . .
H31A H -0.2280 0.0089 0.3509 0.129 Uiso 1 1 calc R . .
H31B H -0.1149 -0.0235 0.4230 0.129 Uiso 1 1 calc R . .
H31C H -0.0679 -0.0549 0.3238 0.129 Uiso 1 1 calc R . .
Sb1A Sb 1.3502(2) 0.82225(9) 0.37835(6) 0.0383(4) Uiso 0.687(6) 1 d PD A 1
F1A F 1.2865(13) 0.9112(7) 0.2959(7) 0.079(3) Uiso 0.687(6) 1 d PD A 1
F2A F 1.2555(14) 0.8991(8) 0.4699(7) 0.089(3) Uiso 0.687(6) 1 d PD A 1
F3A F 1.191(2) 0.7604(12) 0.3849(11) 0.152(5) Uiso 0.687(6) 1 d PD A 1
F4A F 1.4352(12) 0.7420(7) 0.4593(6) 0.073(3) Uiso 0.687(6) 1 d PD A 1
F5A F 1.5315(18) 0.8934(11) 0.3770(10) 0.127(4) Uiso 0.687(6) 1 d PD A 1
F6A F 1.4466(12) 0.7499(7) 0.2869(6) 0.075(3) Uiso 0.687(6) 1 d PD A 1
Sb1B Sb 1.3017(5) 0.8047(2) 0.37489(14) 0.0419(8) Uiso 0.313(6) 1 d PD A 2
F1B F 1.234(3) 0.9023(14) 0.3019(13) 0.079(3) Uiso 0.313(6) 1 d PD A 2
F2B F 1.187(3) 0.8728(16) 0.4691(12) 0.089(3) Uiso 0.313(6) 1 d PD A 2
F3B F 1.133(3) 0.753(2) 0.368(2) 0.152(5) Uiso 0.313(6) 1 d PD A 2
F4B F 1.357(3) 0.7176(13) 0.4564(12) 0.073(3) Uiso 0.313(6) 1 d PD A 2
F5B F 1.480(3) 0.8739(19) 0.3863(19) 0.127(4) Uiso 0.313(6) 1 d PD A 2
F6B F 1.386(3) 0.7284(14) 0.2848(11) 0.075(3) Uiso 0.313(6) 1 d PD A 2
H2N H -0.1702 0.3960 0.1228 0.080 Uiso 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 N4 2.106(8) . ?
Rh1 N2 2.121(7) . ?
Rh1 C20 2.126(9) . ?
Rh1 N1 2.149(6) . ?
Rh1 C23 2.161(8) . ?
Rh1 C24 2.161(7) . ?
Rh1 C22 2.163(8) . ?
Rh1 C21 2.164(8) . ?
Rh1 C1 2.579(8) . ?
Cl1 C3 1.738(9) . ?
Cl3 C15 1.750(8) . ?
Cl2 C9 1.734(9) . ?
N2 C1 1.357(9) . ?
N2 C8 1.384(10) . ?
N3 C1 1.376(10) . ?
N3 C14 1.406(9) . ?
N3 H2N 0.980(6) . ?
N1 C1 1.311(10) . ?
N1 C2 1.397(10) . ?
N4 C30 1.132(12) . ?
C2 C3 1.393(11) . ?
C2 C7 1.406(11) . ?
C3 C4 1.390(13) . ?
C4 C5 1.377(16) . ?
C4 H3 0.9500 . ?
C5 C6 1.366(16) . ?
C5 H4 0.9500 . ?
C6 C7 1.394(13) . ?
C6 H5 0.9500 . ?
C7 H6 0.9500 . ?
C14 C15 1.385(11) . ?
C14 C19 1.391(11) . ?
C19 C18 1.424(11) . ?
C19 H9 0.9500 . ?
C18 C17 1.377(14) . ?
C18 H10 0.9500 . ?
C17 C16 1.404(14) . ?
C17 H11 0.9500 . ?
C16 C15 1.372(12) . ?
C16 H12 0.9500 . ?
C8 C9 1.386(11) . ?
C8 C13 1.406(11) . ?
C9 C10 1.394(12) . ?
C10 C11 1.380(13) . ?
C10 H16 0.9500 . ?
C11 C12 1.384(13) . ?
C11 H17 0.9500 . ?
C12 C13 1.391(12) . ?
C12 H18 0.9500 . ?
C13 H19 0.9500 . ?
C20 C21 1.438(13) . ?
C20 C24 1.446(12) . ?
C20 C25 1.484(12) . ?
C21 C22 1.425(13) . ?
C21 C29 1.510(12) . ?
C22 C23 1.430(13) . ?
C22 C28 1.488(13) . ?
C23 C24 1.463(12) . ?
C23 C27 1.471(12) . ?
C24 C26 1.499(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.489(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Sb1A F3A 1.653(17) . ?
Sb1A F6A 1.837(9) . ?
Sb1A F4A 1.838(9) . ?
Sb1A F1A 1.857(9) . ?
Sb1A F2A 1.869(10) . ?
Sb1A F5A 1.895(14) . ?
Sb1B F3B 1.68(2) . ?
Sb1B F4B 1.808(14) . ?
Sb1B F6B 1.823(14) . ?
Sb1B F1B 1.853(14) . ?
Sb1B F5B 1.888(19) . ?
Sb1B F2B 1.891(15) . ?

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
N4 Rh1 N2 88.2(3) . . ?
N4 Rh1 C20 162.6(3) . . ?
N2 Rh1 C20 108.7(3) . . ?
N4 Rh1 N1 86.0(3) . . ?
N2 Rh1 N1 62.2(2) . . ?
C20 Rh1 N1 105.5(3) . . ?
N4 Rh1 C23 100.8(3) . . ?
N2 Rh1 C23 123.0(3) . . ?
C20 Rh1 C23 66.7(3) . . ?
N1 Rh1 C23 171.3(3) . . ?
N4 Rh1 C24 135.6(3) . . ?
N2 Rh1 C24 99.1(3) . . ?
C20 Rh1 C24 39.4(3) . . ?
N1 Rh1 C24 135.9(3) . . ?
C23 Rh1 C24 39.6(3) . . ?
N4 Rh1 C22 96.9(3) . . ?
N2 Rh1 C22 161.5(3) . . ?
C20 Rh1 C22 65.7(3) . . ?
N1 Rh1 C22 135.8(3) . . ?
C23 Rh1 C22 38.6(3) . . ?
C24 Rh1 C22 65.0(3) . . ?
N4 Rh1 C21 125.5(3) . . ?
N2 Rh1 C21 145.1(3) . . ?
C20 Rh1 C21 39.2(3) . . ?
N1 Rh1 C21 106.6(3) . . ?
C23 Rh1 C21 65.0(3) . . ?
C24 Rh1 C21 64.8(3) . . ?
C22 Rh1 C21 38.4(3) . . ?
N4 Rh1 C1 86.4(3) . . ?
N2 Rh1 C1 31.7(2) . . ?
C20 Rh1 C1 110.1(3) . . ?
N1 Rh1 C1 30.5(2) . . ?
C23 Rh1 C1 154.1(3) . . ?
C24 Rh1 C1 121.3(3) . . ?
C22 Rh1 C1 165.9(3) . . ?
C21 Rh1 C1 129.9(3) . . ?
C1 N2 C8 127.4(7) . . ?
C1 N2 Rh1 93.1(5) . . ?
C8 N2 Rh1 139.4(5) . . ?
C1 N3 C14 128.0(7) . . ?
C1 N3 H2N 115.8(6) . . ?
C14 N3 H2N 115.7(6) . . ?
C1 N1 C2 124.5(7) . . ?
C1 N1 Rh1 93.2(5) . . ?
C2 N1 Rh1 135.0(5) . . ?
C30 N4 Rh1 174.1(8) . . ?
C3 C2 N1 121.2(7) . . ?
C3 C2 C7 117.2(7) . . ?
N1 C2 C7 121.7(7) . . ?
C4 C3 C2 121.7(9) . . ?
C4 C3 Cl1 119.6(7) . . ?
C2 C3 Cl1 118.8(7) . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H3 120.3 . . ?
C3 C4 H3 120.3 . . ?
C6 C5 C4 120.8(11) . . ?
C6 C5 H4 119.6 . . ?
C4 C5 H4 119.6 . . ?
C5 C6 C7 119.8(10) . . ?
C5 C6 H5 120.1 . . ?
C7 C6 H5 120.1 . . ?
C6 C7 C2 121.0(9) . . ?
C6 C7 H6 119.5 . . ?
C2 C7 H6 119.5 . . ?
N1 C1 N2 111.5(7) . . ?
N1 C1 N3 127.8(7) . . ?
N2 C1 N3 120.4(7) . . ?
N1 C1 Rh1 56.3(4) . . ?
N2 C1 Rh1 55.2(4) . . ?
N3 C1 Rh1 173.1(6) . . ?
C15 C14 C19 118.9(7) . . ?
C15 C14 N3 119.8(7) . . ?
C19 C14 N3 121.4(7) . . ?
C14 C19 C18 118.6(8) . . ?
C14 C19 H9 120.7 . . ?
C18 C19 H9 120.7 . . ?
C17 C18 C19 120.7(9) . . ?
C17 C18 H10 119.7 . . ?
C19 C18 H10 119.7 . . ?
C18 C17 C16 120.3(9) . . ?
C18 C17 H11 119.8 . . ?
C16 C17 H11 119.8 . . ?
C15 C16 C17 117.8(9) . . ?
C15 C16 H12 121.1 . . ?
C17 C16 H12 121.1 . . ?
C16 C15 C14 123.5(8) . . ?
C16 C15 Cl3 118.0(7) . . ?
C14 C15 Cl3 118.4(6) . . ?
N2 C8 C9 122.0(7) . . ?
N2 C8 C13 119.6(7) . . ?
C9 C8 C13 118.1(7) . . ?
C8 C9 C10 121.6(8) . . ?
C8 C9 Cl2 119.8(6) . . ?
C10 C9 Cl2 118.5(7) . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 H16 120.5 . . ?
C9 C10 H16 120.5 . . ?
C10 C11 C12 121.0(8) . . ?
C10 C11 H17 119.5 . . ?
C12 C11 H17 119.5 . . ?
C11 C12 C13 119.5(8) . . ?
C11 C12 H18 120.2 . . ?
C13 C12 H18 120.2 . . ?
C12 C13 C8 120.7(8) . . ?
C12 C13 H19 119.7 . . ?
C8 C13 H19 119.7 . . ?
C21 C20 C24 107.0(7) . . ?
C21 C20 C25 125.7(8) . . ?
C24 C20 C25 127.2(9) . . ?
C21 C20 Rh1 71.8(5) . . ?
C24 C20 Rh1 71.6(5) . . ?
C25 C20 Rh1 124.9(6) . . ?
C22 C21 C20 108.8(7) . . ?
C22 C21 C29 126.6(9) . . ?
C20 C21 C29 124.5(8) . . ?
C22 C21 Rh1 70.8(5) . . ?
C20 C21 Rh1 69.0(5) . . ?
C29 C21 Rh1 126.5(6) . . ?
C21 C22 C23 109.1(8) . . ?
C21 C22 C28 126.1(9) . . ?
C23 C22 C28 124.9(9) . . ?
C21 C22 Rh1 70.8(5) . . ?
C23 C22 Rh1 70.6(5) . . ?
C28 C22 Rh1 126.3(6) . . ?
C22 C23 C24 106.8(7) . . ?
C22 C23 C27 127.2(9) . . ?
C24 C23 C27 125.8(9) . . ?
C22 C23 Rh1 70.8(4) . . ?
C24 C23 Rh1 70.2(4) . . ?
C27 C23 Rh1 127.3(7) . . ?
C20 C24 C23 108.1(7) . . ?
C20 C24 C26 126.6(8) . . ?
C23 C24 C26 125.1(8) . . ?
C20 C24 Rh1 69.0(4) . . ?
C23 C24 Rh1 70.2(4) . . ?
C26 C24 Rh1 122.8(6) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 178.8(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F3A Sb1A F6A 91.1(7) . . ?
F3A Sb1A F4A 91.5(7) . . ?
F6A Sb1A F4A 92.2(4) . . ?
F3A Sb1A F1A 95.4(7) . . ?
F6A Sb1A F1A 87.5(5) . . ?
F4A Sb1A F1A 173.1(5) . . ?
F3A Sb1A F2A 90.3(7) . . ?
F6A Sb1A F2A 178.3(5) . . ?
F4A Sb1A F2A 88.6(5) . . ?
F1A Sb1A F2A 91.4(5) . . ?
F3A Sb1A F5A 177.2(8) . . ?
F6A Sb1A F5A 91.1(6) . . ?
F4A Sb1A F5A 86.7(6) . . ?
F1A Sb1A F5A 86.4(6) . . ?
F2A Sb1A F5A 87.4(6) . . ?
F3B Sb1B F4B 92.0(12) . . ?
F3B Sb1B F6B 85.7(12) . . ?
F4B Sb1B F6B 92.8(9) . . ?
F3B Sb1B F1B 88.1(12) . . ?
F4B Sb1B F1B 173.5(10) . . ?
F6B Sb1B F1B 93.7(9) . . ?
F3B Sb1B F5B 174.4(14) . . ?
F4B Sb1B F5B 90.7(10) . . ?
F6B Sb1B F5B 99.0(11) . . ?
F1B Sb1B F5B 88.7(10) . . ?
F3B Sb1B F2B 85.8(12) . . ?
F4B Sb1B F2B 86.1(9) . . ?
F6B Sb1B F2B 171.4(10) . . ?
F1B Sb1B F2B 87.4(9) . . ?
F5B Sb1B F2B 89.5(11) . . ?

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
N4 Rh1 N2 C1 -86.2(5) . . . . ?
C20 Rh1 N2 C1 98.3(5) . . . . ?
N1 Rh1 N2 C1 0.2(4) . . . . ?
C23 Rh1 N2 C1 172.1(5) . . . . ?
C24 Rh1 N2 C1 137.8(5) . . . . ?
C22 Rh1 N2 C1 167.4(9) . . . . ?
C21 Rh1 N2 C1 79.2(6) . . . . ?
N4 Rh1 N2 C8 91.4(9) . . . . ?
C20 Rh1 N2 C8 -84.1(9) . . . . ?
N1 Rh1 N2 C8 177.8(10) . . . . ?
C23 Rh1 N2 C8 -10.3(10) . . . . ?
C24 Rh1 N2 C8 -44.6(9) . . . . ?
C22 Rh1 N2 C8 -15.0(16) . . . . ?
C21 Rh1 N2 C8 -103.2(9) . . . . ?
C1 Rh1 N2 C8 177.6(12) . . . . ?
N4 Rh1 N1 C1 89.8(5) . . . . ?
N2 Rh1 N1 C1 -0.2(4) . . . . ?
C20 Rh1 N1 C1 -103.5(5) . . . . ?
C23 Rh1 N1 C1 -128.4(19) . . . . ?
C24 Rh1 N1 C1 -73.5(6) . . . . ?
C22 Rh1 N1 C1 -174.4(5) . . . . ?
C21 Rh1 N1 C1 -144.3(5) . . . . ?
N4 Rh1 N1 C2 -121.2(7) . . . . ?
N2 Rh1 N1 C2 148.8(8) . . . . ?
C20 Rh1 N1 C2 45.5(8) . . . . ?
C23 Rh1 N1 C2 21(2) . . . . ?
C24 Rh1 N1 C2 75.5(8) . . . . ?
C22 Rh1 N1 C2 -25.5(9) . . . . ?
C21 Rh1 N1 C2 4.7(8) . . . . ?
C1 Rh1 N1 C2 149.0(10) . . . . ?
N2 Rh1 N4 C30 149(8) . . . . ?
C20 Rh1 N4 C30 -45(8) . . . . ?
N1 Rh1 N4 C30 87(8) . . . . ?
C23 Rh1 N4 C30 -88(8) . . . . ?
C24 Rh1 N4 C30 -110(8) . . . . ?
C22 Rh1 N4 C30 -49(8) . . . . ?
C21 Rh1 N4 C30 -21(8) . . . . ?
C1 Rh1 N4 C30 118(8) . . . . ?
C1 N1 C2 C3 -149.2(8) . . . . ?
Rh1 N1 C2 C3 69.4(10) . . . . ?
C1 N1 C2 C7 31.1(11) . . . . ?
Rh1 N1 C2 C7 -110.3(8) . . . . ?
N1 C2 C3 C4 178.2(8) . . . . ?
C7 C2 C3 C4 -2.1(13) . . . . ?
N1 C2 C3 Cl1 -0.9(11) . . . . ?
C7 C2 C3 Cl1 178.8(6) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
Cl1 C3 C4 C5 -178.9(10) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C2 -1.9(17) . . . . ?
C3 C2 C7 C6 2.0(13) . . . . ?
N1 C2 C7 C6 -178.2(9) . . . . ?
C2 N1 C1 N2 -153.4(7) . . . . ?
Rh1 N1 C1 N2 0.3(7) . . . . ?
C2 N1 C1 N3 33.1(12) . . . . ?
Rh1 N1 C1 N3 -173.1(7) . . . . ?
C2 N1 C1 Rh1 -153.7(8) . . . . ?
C8 N2 C1 N1 -178.4(7) . . . . ?
Rh1 N2 C1 N1 -0.3(7) . . . . ?
C8 N2 C1 N3 -4.3(13) . . . . ?
Rh1 N2 C1 N3 173.7(6) . . . . ?
C8 N2 C1 Rh1 -178.0(10) . . . . ?
C14 N3 C1 N1 18.4(13) . . . . ?
C14 N3 C1 N2 -154.5(8) . . . . ?
C14 N3 C1 Rh1 -106(4) . . . . ?
N4 Rh1 C1 N1 -88.1(5) . . . . ?
N2 Rh1 C1 N1 179.6(8) . . . . ?
C20 Rh1 C1 N1 86.4(5) . . . . ?
C23 Rh1 C1 N1 164.3(6) . . . . ?
C24 Rh1 C1 N1 128.7(5) . . . . ?
C22 Rh1 C1 N1 16.1(14) . . . . ?
C21 Rh1 C1 N1 46.8(6) . . . . ?
N4 Rh1 C1 N2 92.3(5) . . . . ?
C20 Rh1 C1 N2 -93.2(5) . . . . ?
N1 Rh1 C1 N2 -179.6(8) . . . . ?
C23 Rh1 C1 N2 -15.3(9) . . . . ?
C24 Rh1 C1 N2 -50.9(6) . . . . ?
C22 Rh1 C1 N2 -163.5(11) . . . . ?
C21 Rh1 C1 N2 -132.8(5) . . . . ?
N4 Rh1 C1 N3 40(4) . . . . ?
N2 Rh1 C1 N3 -52(4) . . . . ?
C20 Rh1 C1 N3 -145(4) . . . . ?
N1 Rh1 C1 N3 128(4) . . . . ?
C23 Rh1 C1 N3 -67(4) . . . . ?
C24 Rh1 C1 N3 -103(4) . . . . ?
C22 Rh1 C1 N3 145(4) . . . . ?
C21 Rh1 C1 N3 175(4) . . . . ?
C1 N3 C14 C15 -157.1(8) . . . . ?
C1 N3 C14 C19 22.6(13) . . . . ?
C15 C14 C19 C18 1.9(13) . . . . ?
N3 C14 C19 C18 -177.8(8) . . . . ?
C14 C19 C18 C17 1.6(15) . . . . ?
C19 C18 C17 C16 -4.8(17) . . . . ?
C18 C17 C16 C15 4.4(16) . . . . ?
C17 C16 C15 C14 -0.8(15) . . . . ?
C17 C16 C15 Cl3 -177.1(8) . . . . ?
C19 C14 C15 C16 -2.3(14) . . . . ?
N3 C14 C15 C16 177.4(9) . . . . ?
C19 C14 C15 Cl3 174.0(7) . . . . ?
N3 C14 C15 Cl3 -6.3(11) . . . . ?
C1 N2 C8 C9 -67.6(11) . . . . ?
Rh1 N2 C8 C9 115.4(9) . . . . ?
C1 N2 C8 C13 117.6(9) . . . . ?
Rh1 N2 C8 C13 -59.4(11) . . . . ?
N2 C8 C9 C10 -176.6(7) . . . . ?
C13 C8 C9 C10 -1.7(12) . . . . ?
N2 C8 C9 Cl2 1.5(11) . . . . ?
C13 C8 C9 Cl2 176.4(6) . . . . ?
C8 C9 C10 C11 0.0(13) . . . . ?
Cl2 C9 C10 C11 -178.1(6) . . . . ?
C9 C10 C11 C12 1.8(12) . . . . ?
C10 C11 C12 C13 -1.9(12) . . . . ?
C11 C12 C13 C8 0.2(11) . . . . ?
N2 C8 C13 C12 176.7(7) . . . . ?
C9 C8 C13 C12 1.6(11) . . . . ?
N4 Rh1 C20 C21 32.4(12) . . . . ?
N2 Rh1 C20 C21 -162.8(4) . . . . ?
N1 Rh1 C20 C21 -97.5(5) . . . . ?
C23 Rh1 C20 C21 78.6(5) . . . . ?
C24 Rh1 C20 C21 115.7(7) . . . . ?
C22 Rh1 C20 C21 36.2(5) . . . . ?
C1 Rh1 C20 C21 -129.2(4) . . . . ?
N4 Rh1 C20 C24 -83.3(11) . . . . ?
N2 Rh1 C20 C24 81.5(5) . . . . ?
N1 Rh1 C20 C24 146.8(5) . . . . ?
C23 Rh1 C20 C24 -37.1(5) . . . . ?
C22 Rh1 C20 C24 -79.5(5) . . . . ?
C21 Rh1 C20 C24 -115.7(7) . . . . ?
C1 Rh1 C20 C24 115.1(5) . . . . ?
N4 Rh1 C20 C25 153.7(9) . . . . ?
N2 Rh1 C20 C25 -41.5(9) . . . . ?
N1 Rh1 C20 C25 23.9(9) . . . . ?
C23 Rh1 C20 C25 -160.1(9) . . . . ?
C24 Rh1 C20 C25 -123.0(10) . . . . ?
C22 Rh1 C20 C25 157.5(9) . . . . ?
C21 Rh1 C20 C25 121.3(10) . . . . ?
C1 Rh1 C20 C25 -7.8(9) . . . . ?
C24 C20 C21 C22 3.6(9) . . . . ?
C25 C20 C21 C22 179.8(8) . . . . ?
Rh1 C20 C21 C22 -59.8(6) . . . . ?
C24 C20 C21 C29 -175.9(8) . . . . ?
C25 C20 C21 C29 0.3(13) . . . . ?
Rh1 C20 C21 C29 120.7(8) . . . . ?
C24 C20 C21 Rh1 63.4(5) . . . . ?
C25 C20 C21 Rh1 -120.4(9) . . . . ?
N4 Rh1 C21 C22 -48.7(6) . . . . ?
N2 Rh1 C21 C22 149.3(5) . . . . ?
C20 Rh1 C21 C22 120.0(7) . . . . ?
N1 Rh1 C21 C22 -145.7(5) . . . . ?
C23 Rh1 C21 C22 36.9(5) . . . . ?
C24 Rh1 C21 C22 80.8(5) . . . . ?
C1 Rh1 C21 C22 -168.4(4) . . . . ?
N4 Rh1 C21 C20 -168.7(4) . . . . ?
N2 Rh1 C21 C20 29.3(7) . . . . ?
N1 Rh1 C21 C20 94.3(4) . . . . ?
C23 Rh1 C21 C20 -83.1(5) . . . . ?
C24 Rh1 C21 C20 -39.2(5) . . . . ?
C22 Rh1 C21 C20 -120.0(7) . . . . ?
C1 Rh1 C21 C20 71.6(5) . . . . ?
N4 Rh1 C21 C29 73.2(9) . . . . ?
N2 Rh1 C21 C29 -88.8(9) . . . . ?
C20 Rh1 C21 C29 -118.1(10) . . . . ?
N1 Rh1 C21 C29 -23.9(9) . . . . ?
C23 Rh1 C21 C29 158.7(10) . . . . ?
C24 Rh1 C21 C29 -157.4(10) . . . . ?
C22 Rh1 C21 C29 121.9(11) . . . . ?
C1 Rh1 C21 C29 -46.6(10) . . . . ?
C20 C21 C22 C23 -1.8(9) . . . . ?
C29 C21 C22 C23 177.7(8) . . . . ?
Rh1 C21 C22 C23 -60.5(6) . . . . ?
C20 C21 C22 C28 -179.9(8) . . . . ?
C29 C21 C22 C28 -0.3(14) . . . . ?
Rh1 C21 C22 C28 121.5(9) . . . . ?
C20 C21 C22 Rh1 58.7(6) . . . . ?
C29 C21 C22 Rh1 -121.8(8) . . . . ?
N4 Rh1 C22 C21 142.0(5) . . . . ?
N2 Rh1 C22 C21 -113.0(10) . . . . ?
C20 Rh1 C22 C21 -36.9(5) . . . . ?
N1 Rh1 C22 C21 50.7(6) . . . . ?
C23 Rh1 C22 C21 -119.3(7) . . . . ?
C24 Rh1 C22 C21 -80.4(5) . . . . ?
C1 Rh1 C22 C21 39.1(14) . . . . ?
N4 Rh1 C22 C23 -98.7(5) . . . . ?
N2 Rh1 C22 C23 6.3(13) . . . . ?
C20 Rh1 C22 C23 82.4(6) . . . . ?
N1 Rh1 C22 C23 170.0(5) . . . . ?
C24 Rh1 C22 C23 38.9(5) . . . . ?
C21 Rh1 C22 C23 119.3(7) . . . . ?
C1 Rh1 C22 C23 158.3(10) . . . . ?
N4 Rh1 C22 C28 20.8(10) . . . . ?
N2 Rh1 C22 C28 125.8(11) . . . . ?
C20 Rh1 C22 C28 -158.0(10) . . . . ?
N1 Rh1 C22 C28 -70.5(11) . . . . ?
C23 Rh1 C22 C28 119.6(12) . . . . ?
C24 Rh1 C22 C28 158.4(10) . . . . ?
C21 Rh1 C22 C28 -121.2(11) . . . . ?
C1 Rh1 C22 C28 -82.1(16) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C28 C22 C23 C24 177.3(8) . . . . ?
Rh1 C22 C23 C24 -61.3(5) . . . . ?
C21 C22 C23 C27 -176.7(8) . . . . ?
C28 C22 C23 C27 1.4(14) . . . . ?
Rh1 C22 C23 C27 122.7(9) . . . . ?
C21 C22 C23 Rh1 60.6(6) . . . . ?
C28 C22 C23 Rh1 -121.3(9) . . . . ?
N4 Rh1 C23 C22 87.5(6) . . . . ?
N2 Rh1 C23 C22 -177.6(5) . . . . ?
C20 Rh1 C23 C22 -79.8(6) . . . . ?
N1 Rh1 C23 C22 -54(2) . . . . ?
C24 Rh1 C23 C22 -116.8(8) . . . . ?
C21 Rh1 C23 C22 -36.7(5) . . . . ?
C1 Rh1 C23 C22 -168.1(6) . . . . ?
N4 Rh1 C23 C24 -155.7(5) . . . . ?
N2 Rh1 C23 C24 -60.8(6) . . . . ?
C20 Rh1 C23 C24 37.0(5) . . . . ?
N1 Rh1 C23 C24 63(2) . . . . ?
C22 Rh1 C23 C24 116.8(8) . . . . ?
C21 Rh1 C23 C24 80.1(5) . . . . ?
C1 Rh1 C23 C24 -51.3(9) . . . . ?
N4 Rh1 C23 C27 -35.2(9) . . . . ?
N2 Rh1 C23 C27 59.7(10) . . . . ?
C20 Rh1 C23 C27 157.5(10) . . . . ?
N1 Rh1 C23 C27 -176.2(15) . . . . ?
C24 Rh1 C23 C27 120.5(11) . . . . ?
C22 Rh1 C23 C27 -122.7(11) . . . . ?
C21 Rh1 C23 C27 -159.4(10) . . . . ?
C1 Rh1 C23 C27 69.2(12) . . . . ?
C21 C20 C24 C23 -4.1(9) . . . . ?
C25 C20 C24 C23 179.8(8) . . . . ?
Rh1 C20 C24 C23 59.5(6) . . . . ?
C21 C20 C24 C26 -179.5(8) . . . . ?
C25 C20 C24 C26 4.3(14) . . . . ?
Rh1 C20 C24 C26 -116.0(8) . . . . ?
C21 C20 C24 Rh1 -63.5(5) . . . . ?
C25 C20 C24 Rh1 120.3(9) . . . . ?
C22 C23 C24 C20 3.0(9) . . . . ?
C27 C23 C24 C20 179.0(8) . . . . ?
Rh1 C23 C24 C20 -58.7(6) . . . . ?
C22 C23 C24 C26 178.6(8) . . . . ?
C27 C23 C24 C26 -5.4(13) . . . . ?
Rh1 C23 C24 C26 116.8(8) . . . . ?
C22 C23 C24 Rh1 61.7(6) . . . . ?
C27 C23 C24 Rh1 -122.3(9) . . . . ?
N4 Rh1 C24 C20 154.9(5) . . . . ?
N2 Rh1 C24 C20 -108.4(5) . . . . ?
N1 Rh1 C24 C20 -49.3(7) . . . . ?
C23 Rh1 C24 C20 119.5(7) . . . . ?
C22 Rh1 C24 C20 81.6(6) . . . . ?
C21 Rh1 C24 C20 39.0(5) . . . . ?
C1 Rh1 C24 C20 -84.0(5) . . . . ?
N4 Rh1 C24 C23 35.3(7) . . . . ?
N2 Rh1 C24 C23 132.1(5) . . . . ?
C20 Rh1 C24 C23 -119.5(7) . . . . ?
N1 Rh1 C24 C23 -168.8(5) . . . . ?
C22 Rh1 C24 C23 -37.9(5) . . . . ?
C21 Rh1 C24 C23 -80.6(6) . . . . ?
C1 Rh1 C24 C23 156.5(5) . . . . ?
N4 Rh1 C24 C26 -84.3(9) . . . . ?
N2 Rh1 C24 C26 12.4(8) . . . . ?
C20 Rh1 C24 C26 120.8(10) . . . . ?
N1 Rh1 C24 C26 71.5(9) . . . . ?
C23 Rh1 C24 C26 -119.7(10) . . . . ?
C22 Rh1 C24 C26 -157.6(9) . . . . ?
C21 Rh1 C24 C26 159.8(9) . . . . ?
C1 Rh1 C24 C26 36.8(9) . . . . ?
Rh1 N4 C30 C31 -94(59) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.343
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.172
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1d
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1mz
_database_code_depnum_ccdc_archive 'CCDC 1538611'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cl F9 N3 Rh'
_chemical_formula_sum            'C32 H28 Cl F9 N3 Rh'
_chemical_formula_weight         763.93

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8151(4)
_cell_length_b                   15.3776(7)
_cell_length_c                   21.1610(8)
_cell_angle_alpha                96.403(3)
_cell_angle_beta                 90.056(3)
_cell_angle_gamma                92.318(3)
_cell_volume                     3171.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8101
_cell_measurement_theta_min      3.2420
_cell_measurement_theta_max      23.9720

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43007
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12960
_reflns_number_gt                9503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0980P)²+8.5239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12960
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.36662(5) 0.19208(3) 1.33105(3) 0.03795(17) Uani 1 1 d . . .
Rh2 Rh 0.15913(5) 0.19998(3) 0.83276(3) 0.03839(17) Uani 1 1 d . . .
Cl1 Cl 0.2525(2) 0.05093(12) 1.33736(10) 0.0598(5) Uani 1 1 d . . .
Cl2 Cl 0.2523(2) 0.05765(12) 0.83747(10) 0.0579(5) Uani 1 1 d . . .
N1 N 0.1764(6) 0.2562(4) 1.3419(3) 0.0477(15) Uani 1 1 d . . .
N2 N 0.2991(7) 0.2345(4) 1.4235(3) 0.0500(15) Uani 1 1 d . . .
N4 N 0.2307(6) 0.2394(4) 0.9260(3) 0.0452(14) Uani 1 1 d . . .
N3 N 0.0725(7) 0.2838(4) 1.4443(3) 0.0565(17) Uani 1 1 d . . .
H3 H 0.0565 0.3386 1.4507 0.068 Uiso 1 1 calc R . .
N5 N 0.3599(6) 0.2601(4) 0.8451(3) 0.0432(14) Uani 1 1 d . . .
N6 N 0.4667(6) 0.2846(4) 0.9477(3) 0.0504(15) Uani 1 1 d . . .
H6 H 0.4897 0.3393 0.9557 0.060 Uiso 1 1 calc R . .
F1 F 0.0042(11) 0.4921(5) 1.3023(5) 0.155(4) Uani 1 1 d . . .
F2 F 0.1881(10) 0.4386(5) 1.2870(5) 0.169(4) Uani 1 1 d . . .
F3 F 0.0996(12) 0.4366(4) 1.3749(4) 0.154(4) Uani 1 1 d . . .
F4 F -0.1386(8) 0.3969(4) 1.4990(4) 0.114(2) Uani 1 1 d . . .
F5 F -0.1970(9) 0.3686(6) 1.5889(4) 0.160(4) Uani 1 1 d . . .
F6 F 0.0136(8) 0.3845(5) 1.5660(3) 0.125(3) Uani 1 1 d . . .
F7 F 0.3002(13) 0.4051(6) 1.4926(8) 0.211(7) Uani 1 1 d . . .
F8 F 0.4961(14) 0.3984(6) 1.4905(8) 0.219(6) Uani 1 1 d . . .
F9 F 0.406(2) 0.4263(7) 1.5744(5) 0.265(9) Uani 1 1 d . . .
F10 F 0.2656(13) 0.4084(6) 1.0049(8) 0.244(8) Uani 1 1 d . . .
F11 F 0.1392(16) 0.4288(7) 1.0788(5) 0.215(6) Uani 1 1 d . . .
F12 F 0.0629(14) 0.4050(6) 0.9929(7) 0.216(6) Uani 1 1 d . . .
F13 F 0.4626(15) 0.4394(4) 0.8815(4) 0.192(6) Uani 1 1 d . . .
F14 F 0.3746(11) 0.4491(5) 0.7968(6) 0.174(4) Uani 1 1 d . . .
F15 F 0.5657(10) 0.4982(4) 0.8107(5) 0.151(3) Uani 1 1 d . . .
F16 F 0.5425(8) 0.3779(5) 1.0725(4) 0.128(3) Uani 1 1 d . . .
F17 F 0.6904(9) 0.3963(4) 1.0051(4) 0.116(2) Uani 1 1 d . . .
F18 F 0.7506(10) 0.3614(5) 1.0928(4) 0.166(4) Uani 1 1 d . . .
C1 C 0.1814(7) 0.2586(4) 1.4052(3) 0.0414(16) Uani 1 1 d . . .
C2 C 0.0559(7) 0.2597(5) 1.3056(4) 0.0473(17) Uani 1 1 d . . .
C3 C -0.0095(8) 0.1827(6) 1.2800(4) 0.056(2) Uani 1 1 d . . .
H3A H 0.0233 0.1295 1.2890 0.068 Uiso 1 1 calc R . .
C4 C -0.1229(9) 0.1829(8) 1.2411(5) 0.078(3) Uani 1 1 d . . .
H4 H -0.1640 0.1302 1.2235 0.094 Uiso 1 1 calc R . .
C5 C -0.1743(9) 0.2596(10) 1.2286(5) 0.084(4) Uani 1 1 d . . .
H5 H -0.2513 0.2597 1.2029 0.101 Uiso 1 1 calc R . .
C6 C -0.1113(10) 0.3375(8) 1.2542(5) 0.075(3) Uani 1 1 d . . .
H6A H -0.1471 0.3903 1.2460 0.090 Uiso 1 1 calc R . .
C7 C 0.0028(9) 0.3384(6) 1.2913(4) 0.059(2) Uani 1 1 d . . .
C8 C 0.0694(12) 0.4264(7) 1.3155(6) 0.083(3) Uani 1 1 d . . .
C9 C 0.3431(9) 0.2197(7) 1.4849(4) 0.072(3) Uani 1 1 d . . .
C10 C 0.3553(13) 0.1298(7) 1.4965(5) 0.088(3) Uani 1 1 d . . .
H10 H 0.3309 0.0852 1.4646 0.106 Uiso 1 1 calc R . .
C11 C 0.4023(15) 0.1089(9) 1.5537(6) 0.108(4) Uani 1 1 d . . .
H11 H 0.4101 0.0501 1.5593 0.130 Uiso 1 1 calc R . .
C12 C 0.4364(14) 0.1677(12) 1.6003(6) 0.121(5) Uani 1 1 d . . .
H12 H 0.4622 0.1516 1.6395 0.145 Uiso 1 1 calc R . .
C13 C 0.4333(10) 0.2612(9) 1.5898(4) 0.087(4) Uani 1 1 d . . .
H13 H 0.4643 0.3052 1.6208 0.105 Uiso 1 1 calc R . .
C14 C 0.3829(10) 0.2809(8) 1.5324(5) 0.084(3) Uani 1 1 d . . .
C15 C 0.3895(18) 0.3775(9) 1.5249(8) 0.106(4) Uani 1 1 d . . .
C16 C -0.0129(7) 0.2248(5) 1.4737(3) 0.0424(16) Uani 1 1 d . . .
C17 C -0.0126(8) 0.1373(5) 1.4543(5) 0.064(2) Uani 1 1 d . . .
H17 H 0.0494 0.1165 1.4235 0.077 Uiso 1 1 calc R . .
C18 C -0.1013(10) 0.0793(7) 1.4789(6) 0.087(3) Uani 1 1 d . . .
H18 H -0.1025 0.0203 1.4635 0.104 Uiso 1 1 calc R . .
C19 C -0.1884(12) 0.1083(8) 1.5264(7) 0.106(4) Uani 1 1 d . . .
H19 H -0.2462 0.0685 1.5444 0.127 Uiso 1 1 calc R . .
C20 C -0.1906(10) 0.1959(8) 1.5476(5) 0.079(3) Uani 1 1 d . . .
H20 H -0.2509 0.2157 1.5794 0.095 Uiso 1 1 calc R . .
C21 C -0.1019(8) 0.2555(6) 1.5212(4) 0.056(2) Uani 1 1 d . . .
C22 C -0.1075(11) 0.3477(8) 1.5444(5) 0.079(3) Uani 1 1 d . . .
C23 C 0.5137(8) 0.2859(5) 1.3047(4) 0.0526(19) Uani 1 1 d . . .
C24 C 0.4544(7) 0.2418(5) 1.2486(4) 0.0476(18) Uani 1 1 d . . .
C25 C 0.4796(7) 0.1504(5) 1.2460(4) 0.0481(17) Uani 1 1 d . . .
C26 C 0.5589(7) 0.1385(5) 1.3020(4) 0.0477(17) Uani 1 1 d . . .
C27 C 0.5834(8) 0.2194(6) 1.3364(4) 0.057(2) Uani 1 1 d . . .
C28 C 0.5218(10) 0.3839(5) 1.3244(5) 0.073(3) Uani 1 1 d . . .
H28A H 0.5678 0.3957 1.3647 0.109 Uiso 1 1 calc R . .
H28B H 0.4313 0.4054 1.3281 0.109 Uiso 1 1 calc R . .
H28C H 0.5713 0.4126 1.2930 0.109 Uiso 1 1 calc R . .
C29 C 0.3772(10) 0.2829(7) 1.2000(4) 0.073(3) Uani 1 1 d . . .
H29A H 0.3478 0.2387 1.1666 0.110 Uiso 1 1 calc R . .
H29B H 0.4349 0.3261 1.1827 0.110 Uiso 1 1 calc R . .
H29C H 0.2992 0.3102 1.2194 0.110 Uiso 1 1 calc R . .
C30 C 0.4382(10) 0.0815(6) 1.1944(4) 0.070(2) Uani 1 1 d . . .
H30A H 0.4673 0.0259 1.2047 0.105 Uiso 1 1 calc R . .
H30B H 0.4796 0.0946 1.1553 0.105 Uiso 1 1 calc R . .
H30C H 0.3408 0.0794 1.1897 0.105 Uiso 1 1 calc R . .
C31 C 0.6124(10) 0.0542(6) 1.3180(5) 0.071(3) Uani 1 1 d . . .
H31A H 0.5801 0.0074 1.2872 0.107 Uiso 1 1 calc R . .
H31B H 0.5813 0.0432 1.3595 0.107 Uiso 1 1 calc R . .
H31C H 0.7103 0.0578 1.3177 0.107 Uiso 1 1 calc R . .
C32 C 0.6631(9) 0.2414(7) 1.3964(5) 0.079(3) Uani 1 1 d . . .
H32A H 0.6632 0.3034 1.4086 0.119 Uiso 1 1 calc R . .
H32B H 0.7551 0.2237 1.3898 0.119 Uiso 1 1 calc R . .
H32C H 0.6222 0.2113 1.4294 0.119 Uiso 1 1 calc R . .
C33 C 0.3544(7) 0.2622(4) 0.9076(4) 0.0440(17) Uani 1 1 d . . .
C34 C 0.1852(9) 0.2221(7) 0.9866(4) 0.067(2) Uani 1 1 d . . .
C35 C 0.1610(12) 0.1324(7) 0.9976(5) 0.080(3) Uani 1 1 d . . .
H35 H 0.1790 0.0875 0.9659 0.096 Uiso 1 1 calc R . .
C36 C 0.1122(12) 0.1134(9) 1.0541(6) 0.094(3) Uani 1 1 d . . .
H36 H 0.0985 0.0550 1.0610 0.113 Uiso 1 1 calc R . .
C37 C 0.0839(13) 0.1732(13) 1.0988(6) 0.125(6) Uani 1 1 d . . .
H37 H 0.0518 0.1569 1.1373 0.150 Uiso 1 1 calc R . .
C38 C 0.1004(10) 0.2657(9) 1.0911(5) 0.084(3) Uani 1 1 d . . .
H38 H 0.0771 0.3092 1.1229 0.101 Uiso 1 1 calc R . .
C39 C 0.1518(10) 0.2848(8) 1.0348(5) 0.082(3) Uani 1 1 d . . .
C40 C 0.1634(15) 0.3821(9) 1.0278(7) 0.093(4) Uani 1 1 d . . .
C41 C 0.4797(7) 0.2660(5) 0.8093(3) 0.0459(17) Uani 1 1 d . . .
C42 C 0.5326(8) 0.1887(5) 0.7802(4) 0.0512(18) Uani 1 1 d . . .
H42 H 0.4910 0.1353 0.7873 0.061 Uiso 1 1 calc R . .
C43 C 0.6446(9) 0.1896(7) 0.7413(4) 0.064(2) Uani 1 1 d . . .
H43 H 0.6787 0.1374 0.7225 0.077 Uiso 1 1 calc R . .
C44 C 0.7066(9) 0.2701(9) 0.7303(5) 0.076(3) Uani 1 1 d . . .
H44 H 0.7827 0.2717 0.7042 0.092 Uiso 1 1 calc R . .
C45 C 0.6565(9) 0.3441(7) 0.7572(5) 0.073(3) Uani 1 1 d . . .
H45 H 0.6977 0.3974 0.7494 0.088 Uiso 1 1 calc R . .
C46 C 0.5428(8) 0.3435(6) 0.7970(4) 0.060(2) Uani 1 1 d . . .
C47 C 0.4922(13) 0.4317(7) 0.8237(6) 0.084(3) Uani 1 1 d . . .
C48 C 0.5433(7) 0.2257(5) 0.9753(3) 0.0431(16) Uani 1 1 d . . .
C49 C 0.5310(9) 0.1376(5) 0.9533(4) 0.060(2) Uani 1 1 d . . .
H49 H 0.4685 0.1184 0.9212 0.072 Uiso 1 1 calc R . .
C50 C 0.6115(11) 0.0775(7) 0.9787(6) 0.090(3) Uani 1 1 d . . .
H50 H 0.6014 0.0184 0.9638 0.109 Uiso 1 1 calc R . .
C51 C 0.7040(12) 0.1039(7) 1.0247(6) 0.093(4) Uani 1 1 d . . .
H51 H 0.7587 0.0634 1.0406 0.112 Uiso 1 1 calc R . .
C52 C 0.7169(9) 0.1902(7) 1.0476(5) 0.075(3) Uani 1 1 d . . .
H52 H 0.7795 0.2083 1.0799 0.090 Uiso 1 1 calc R . .
C53 C 0.6369(8) 0.2521(5) 1.0231(4) 0.0526(19) Uani 1 1 d . . .
C54 C 0.6587(11) 0.3452(7) 1.0480(5) 0.074(3) Uani 1 1 d . . .
C55 C -0.0539(7) 0.2307(6) 0.8387(4) 0.052(2) Uani 1 1 d . . .
C56 C -0.0391(8) 0.1474(5) 0.8015(4) 0.0539(19) Uani 1 1 d . . .
C57 C 0.0418(8) 0.1620(5) 0.7474(4) 0.0499(18) Uani 1 1 d . . .
C58 C 0.0783(7) 0.2519(6) 0.7511(4) 0.0508(19) Uani 1 1 d . . .
C59 C 0.0246(8) 0.2958(5) 0.8078(4) 0.055(2) Uani 1 1 d . . .
C60 C 0.0318(10) 0.3937(6) 0.8288(5) 0.075(3) Uani 1 1 d . . .
H60A H -0.0118 0.4050 0.8693 0.113 Uiso 1 1 calc R . .
H60B H -0.0139 0.4237 0.7980 0.113 Uiso 1 1 calc R . .
H60C H 0.1254 0.4142 0.8323 0.113 Uiso 1 1 calc R . .
C61 C -0.1306(9) 0.2485(7) 0.8984(5) 0.078(3) Uani 1 1 d . . .
H61A H -0.1231 0.3100 0.9127 0.117 Uiso 1 1 calc R . .
H61B H -0.0937 0.2161 0.9302 0.117 Uiso 1 1 calc R . .
H61C H -0.2248 0.2310 0.8911 0.117 Uiso 1 1 calc R . .
C62 C -0.1023(10) 0.0638(6) 0.8175(5) 0.078(3) Uani 1 1 d . . .
H62A H -0.1501 0.0737 0.8570 0.117 Uiso 1 1 calc R . .
H62B H -0.0327 0.0226 0.8213 0.117 Uiso 1 1 calc R . .
H62C H -0.1653 0.0409 0.7844 0.117 Uiso 1 1 calc R . .
C63 C 0.0732(10) 0.0931(7) 0.6949(4) 0.075(3) Uani 1 1 d . . .
H63A H 0.0368 0.0374 0.7049 0.112 Uiso 1 1 calc R . .
H63B H 0.1702 0.0906 0.6899 0.112 Uiso 1 1 calc R . .
H63C H 0.0328 0.1068 0.6561 0.112 Uiso 1 1 calc R . .
C64 C 0.1623(10) 0.2975(7) 0.7039(5) 0.074(3) Uani 1 1 d . . .
H64A H 0.1861 0.2556 0.6689 0.111 Uiso 1 1 calc R . .
H64B H 0.2440 0.3233 0.7243 0.111 Uiso 1 1 calc R . .
H64C H 0.1105 0.3424 0.6884 0.111 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
Rh1 N2 2.108(6) . ?
Rh1 C23 2.119(8) . ?
Rh1 N1 2.147(6) . ?
Rh1 C24 2.149(7) . ?
Rh1 C26 2.152(7) . ?
Rh1 C27 2.153(8) . ?
Rh1 C25 2.164(7) . ?
Rh1 Cl1 2.4192(19) . ?
Rh1 C1 2.571(7) . ?
Rh2 N4 2.110(6) . ?
Rh2 C59 2.127(7) . ?
Rh2 N5 2.146(6) . ?
Rh2 C58 2.148(7) . ?
Rh2 C56 2.151(8) . ?
Rh2 C57 2.153(8) . ?
Rh2 C55 2.163(7) . ?
Rh2 Cl2 2.4178(19) . ?
Rh2 C33 2.570(7) . ?
N1 C1 1.337(9) . ?
N1 C2 1.416(10) . ?
N2 C1 1.299(9) . ?
N2 C9 1.414(11) . ?
N4 C33 1.321(9) . ?
N4 C34 1.407(11) . ?
N3 C1 1.393(9) . ?
N3 C16 1.407(9) . ?
N3 H3 0.8600 . ?
N5 C33 1.321(9) . ?
N5 C41 1.404(9) . ?
N6 C48 1.379(9) . ?
N6 C33 1.398(9) . ?
N6 H6 0.8600 . ?
F1 C8 1.273(12) . ?
F2 C8 1.329(13) . ?
F3 C8 1.283(13) . ?
F4 C22 1.329(13) . ?
F5 C22 1.312(11) . ?
F6 C22 1.352(12) . ?
F7 C15 1.227(18) . ?
F8 C15 1.325(16) . ?
F9 C15 1.224(16) . ?
F10 C40 1.189(16) . ?
F11 C40 1.257(14) . ?
F12 C40 1.313(15) . ?
F13 C47 1.252(13) . ?
F14 C47 1.336(14) . ?
F15 C47 1.282(11) . ?
F16 C54 1.346(12) . ?
F17 C54 1.296(12) . ?
F18 C54 1.305(11) . ?
C2 C3 1.379(11) . ?
C2 C7 1.400(11) . ?
C3 C4 1.383(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.353(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(13) . ?
C6 H6A 0.9300 . ?
C7 C8 1.514(14) . ?
C9 C14 1.344(13) . ?
C9 C10 1.440(14) . ?
C10 C11 1.372(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.295(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.481(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.511(18) . ?
C16 C17 1.363(11) . ?
C16 C21 1.387(10) . ?
C17 C18 1.367(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.451(14) . ?
C23 C24 1.413(11) . ?
C23 C27 1.473(12) . ?
C23 C28 1.517(11) . ?
C24 C25 1.432(11) . ?
C24 C29 1.486(11) . ?
C25 C26 1.450(11) . ?
C25 C30 1.479(11) . ?
C26 C27 1.381(11) . ?
C26 C31 1.492(11) . ?
C27 C32 1.489(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C39 1.374(13) . ?
C34 C35 1.435(14) . ?
C35 C36 1.346(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.282(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.452(19) . ?
C37 H37 0.9300 . ?
C38 C39 1.351(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.519(17) . ?
C41 C46 1.372(11) . ?
C41 C42 1.396(10) . ?
C42 C43 1.375(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.400(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.328(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.399(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.512(14) . ?
C48 C53 1.381(11) . ?
C48 C49 1.383(10) . ?
C49 C50 1.392(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.346(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.363(14) . ?
C51 H51 0.9300 . ?
C52 C53 1.400(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.476(13) . ?
C55 C56 1.439(11) . ?
C55 C59 1.453(11) . ?
C55 C61 1.476(11) . ?
C56 C57 1.427(11) . ?
C56 C62 1.477(12) . ?
C57 C58 1.409(11) . ?
C57 C63 1.489(11) . ?
C58 C59 1.422(11) . ?
C58 C64 1.510(11) . ?
C59 C60 1.519(12) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 C23 108.0(3) . . ?
N2 Rh1 N1 61.3(2) . . ?
C23 Rh1 N1 106.9(3) . . ?
N2 Rh1 C24 141.2(3) . . ?
C23 Rh1 C24 38.7(3) . . ?
N1 Rh1 C24 103.3(3) . . ?
N2 Rh1 C26 128.8(3) . . ?
C23 Rh1 C26 65.8(3) . . ?
N1 Rh1 C26 168.4(3) . . ?
C24 Rh1 C26 65.3(3) . . ?
N2 Rh1 C27 103.6(3) . . ?
C23 Rh1 C27 40.3(3) . . ?
N1 Rh1 C27 141.3(3) . . ?
C24 Rh1 C27 65.0(3) . . ?
C26 Rh1 C27 37.4(3) . . ?
N2 Rh1 C25 167.4(3) . . ?
C23 Rh1 C25 65.4(3) . . ?
N1 Rh1 C25 130.1(3) . . ?
C24 Rh1 C25 38.8(3) . . ?
C26 Rh1 C25 39.3(3) . . ?
C27 Rh1 C25 64.3(3) . . ?
N2 Rh1 Cl1 89.71(18) . . ?
C23 Rh1 Cl1 159.1(2) . . ?
N1 Rh1 Cl1 91.05(18) . . ?
C24 Rh1 Cl1 127.7(2) . . ?
C26 Rh1 Cl1 94.6(2) . . ?
C27 Rh1 Cl1 125.9(3) . . ?
C25 Rh1 Cl1 95.0(2) . . ?
N2 Rh1 C1 30.2(2) . . ?
C23 Rh1 C1 113.5(3) . . ?
N1 Rh1 C1 31.3(2) . . ?
C24 Rh1 C1 128.5(3) . . ?
C26 Rh1 C1 159.0(3) . . ?
C27 Rh1 C1 128.0(3) . . ?
C25 Rh1 C1 161.5(3) . . ?
Cl1 Rh1 C1 87.43(15) . . ?
N4 Rh2 C59 107.8(3) . . ?
N4 Rh2 N5 61.5(2) . . ?
C59 Rh2 N5 108.3(3) . . ?
N4 Rh2 C58 141.5(3) . . ?
C59 Rh2 C58 38.8(3) . . ?
N5 Rh2 C58 104.5(3) . . ?
N4 Rh2 C56 129.1(3) . . ?
C59 Rh2 C56 66.0(3) . . ?
N5 Rh2 C56 168.5(3) . . ?
C58 Rh2 C56 64.7(3) . . ?
N4 Rh2 C57 167.1(3) . . ?
C59 Rh2 C57 65.3(3) . . ?
N5 Rh2 C57 130.2(3) . . ?
C58 Rh2 C57 38.2(3) . . ?
C56 Rh2 C57 38.7(3) . . ?
N4 Rh2 C55 102.7(3) . . ?
C59 Rh2 C55 39.6(3) . . ?
N5 Rh2 C55 141.6(3) . . ?
C58 Rh2 C55 64.8(3) . . ?
C56 Rh2 C55 39.0(3) . . ?
C57 Rh2 C55 64.9(3) . . ?
N4 Rh2 Cl2 89.71(17) . . ?
C59 Rh2 Cl2 159.0(2) . . ?
N5 Rh2 Cl2 90.03(17) . . ?
C58 Rh2 Cl2 127.7(2) . . ?
C56 Rh2 Cl2 94.1(2) . . ?
C57 Rh2 Cl2 95.1(2) . . ?
C55 Rh2 Cl2 126.5(2) . . ?
N4 Rh2 C33 30.8(2) . . ?
C59 Rh2 C33 114.0(3) . . ?
N5 Rh2 C33 30.9(2) . . ?
C58 Rh2 C33 129.0(3) . . ?
C56 Rh2 C33 160.0(3) . . ?
C57 Rh2 C33 161.1(3) . . ?
C55 Rh2 C33 127.8(3) . . ?
Cl2 Rh2 C33 87.03(15) . . ?
C1 N1 C2 125.0(6) . . ?
C1 N1 Rh1 92.1(4) . . ?
C2 N1 Rh1 136.9(5) . . ?
C1 N2 C9 129.4(7) . . ?
C1 N2 Rh1 95.0(5) . . ?
C9 N2 Rh1 133.3(6) . . ?
C33 N4 C34 129.4(7) . . ?
C33 N4 Rh2 94.2(4) . . ?
C34 N4 Rh2 133.5(5) . . ?
C1 N3 C16 123.9(6) . . ?
C1 N3 H3 118.1 . . ?
C16 N3 H3 118.1 . . ?
C33 N5 C41 125.5(6) . . ?
C33 N5 Rh2 92.6(4) . . ?
C41 N5 Rh2 137.7(5) . . ?
C48 N6 C33 125.0(6) . . ?
C48 N6 H6 117.5 . . ?
C33 N6 H6 117.5 . . ?
N2 C1 N1 110.7(6) . . ?
N2 C1 N3 126.5(7) . . ?
N1 C1 N3 122.9(7) . . ?
N2 C1 Rh1 54.8(4) . . ?
N1 C1 Rh1 56.6(3) . . ?
N3 C1 Rh1 172.5(5) . . ?
C3 C2 C7 117.7(8) . . ?
C3 C2 N1 119.4(7) . . ?
C7 C2 N1 122.9(7) . . ?
C2 C3 C4 121.4(9) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 120.3(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.4(9) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.0(10) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C2 120.2(9) . . ?
C6 C7 C8 117.9(9) . . ?
C2 C7 C8 121.8(8) . . ?
F1 C8 F3 108.8(10) . . ?
F1 C8 F2 102.1(11) . . ?
F3 C8 F2 103.9(12) . . ?
F1 C8 C7 114.5(10) . . ?
F3 C8 C7 115.2(9) . . ?
F2 C8 C7 110.9(9) . . ?
C14 C9 N2 126.7(10) . . ?
C14 C9 C10 116.5(10) . . ?
N2 C9 C10 116.7(9) . . ?
C11 C10 C9 121.1(11) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 122.6(14) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 118.6(12) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 117.8(10) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C9 C14 C13 123.3(12) . . ?
C9 C14 C15 122.5(12) . . ?
C13 C14 C15 113.9(11) . . ?
F9 C15 F7 109.6(15) . . ?
F9 C15 F8 103.0(16) . . ?
F7 C15 F8 98.2(15) . . ?
F9 C15 C14 115.2(15) . . ?
F7 C15 C14 117.4(14) . . ?
F8 C15 C14 111.1(11) . . ?
C17 C16 C21 119.4(7) . . ?
C17 C16 N3 120.3(7) . . ?
C21 C16 N3 120.3(7) . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.0(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.1(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.8(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.3(9) . . ?
C16 C21 C22 122.4(8) . . ?
C20 C21 C22 118.3(8) . . ?
F5 C22 F4 103.5(10) . . ?
F5 C22 F6 106.5(9) . . ?
F4 C22 F6 102.1(9) . . ?
F5 C22 C21 116.6(9) . . ?
F4 C22 C21 112.8(9) . . ?
F6 C22 C21 113.7(9) . . ?
C24 C23 C27 106.4(7) . . ?
C24 C23 C28 127.2(8) . . ?
C27 C23 C28 125.9(8) . . ?
C24 C23 Rh1 71.8(4) . . ?
C27 C23 Rh1 71.1(4) . . ?
C28 C23 Rh1 128.2(6) . . ?
C23 C24 C25 109.0(7) . . ?
C23 C24 C29 125.9(8) . . ?
C25 C24 C29 125.1(8) . . ?
C23 C24 Rh1 69.5(4) . . ?
C25 C24 Rh1 71.2(4) . . ?
C29 C24 Rh1 125.0(6) . . ?
C24 C25 C26 107.2(7) . . ?
C24 C25 C30 126.5(8) . . ?
C26 C25 C30 126.2(7) . . ?
C24 C25 Rh1 70.1(4) . . ?
C26 C25 Rh1 69.9(4) . . ?
C30 C25 Rh1 127.3(5) . . ?
C27 C26 C25 108.5(7) . . ?
C27 C26 C31 125.5(8) . . ?
C25 C26 C31 126.0(7) . . ?
C27 C26 Rh1 71.3(4) . . ?
C25 C26 Rh1 70.8(4) . . ?
C31 C26 Rh1 126.5(6) . . ?
C26 C27 C23 108.8(7) . . ?
C26 C27 C32 128.6(9) . . ?
C23 C27 C32 122.6(9) . . ?
C26 C27 Rh1 71.2(4) . . ?
C23 C27 Rh1 68.6(4) . . ?
C32 C27 Rh1 125.0(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 N4 110.9(6) . . ?
N5 C33 N6 123.4(7) . . ?
N4 C33 N6 125.6(7) . . ?
N5 C33 Rh2 56.5(4) . . ?
N4 C33 Rh2 55.0(4) . . ?
N6 C33 Rh2 172.3(5) . . ?
C39 C34 N4 124.9(10) . . ?
C39 C34 C35 116.9(10) . . ?
N4 C34 C35 118.1(8) . . ?
C36 C35 C34 119.7(10) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 122.2(14) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 122.0(12) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 115.9(11) . . ?
C39 C38 H38 122.0 . . ?
C37 C38 H38 122.0 . . ?
C38 C39 C34 123.3(12) . . ?
C38 C39 C40 114.3(11) . . ?
C34 C39 C40 122.3(11) . . ?
F10 C40 F11 109.8(14) . . ?
F10 C40 F12 106.2(16) . . ?
F11 C40 F12 99.1(13) . . ?
F10 C40 C39 116.8(12) . . ?
F11 C40 C39 112.5(13) . . ?
F12 C40 C39 110.9(11) . . ?
C46 C41 C42 117.5(7) . . ?
C46 C41 N5 124.0(7) . . ?
C42 C41 N5 118.3(7) . . ?
C43 C42 C41 121.6(8) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 119.1(8) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.3(9) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 120.7(8) . . ?
C41 C46 C47 122.6(8) . . ?
C45 C46 C47 116.8(9) . . ?
F13 C47 F15 110.1(11) . . ?
F13 C47 F14 102.0(12) . . ?
F15 C47 F14 99.7(10) . . ?
F13 C47 C46 115.8(9) . . ?
F15 C47 C46 115.3(10) . . ?
F14 C47 C46 111.9(9) . . ?
N6 C48 C53 122.0(7) . . ?
N6 C48 C49 119.6(7) . . ?
C53 C48 C49 118.3(7) . . ?
C48 C49 C50 120.5(9) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 120.9(10) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.7(9) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.7(9) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 119.9(8) . . ?
C48 C53 C54 121.6(8) . . ?
C52 C53 C54 118.5(8) . . ?
F17 C54 F18 106.3(10) . . ?
F17 C54 F16 103.1(9) . . ?
F18 C54 F16 106.1(9) . . ?
F17 C54 C53 114.3(8) . . ?
F18 C54 C53 115.5(9) . . ?
F16 C54 C53 110.6(9) . . ?
C56 C55 C59 107.5(7) . . ?
C56 C55 C61 127.4(8) . . ?
C59 C55 C61 125.1(8) . . ?
C56 C55 Rh2 70.1(4) . . ?
C59 C55 Rh2 68.9(4) . . ?
C61 C55 Rh2 125.0(6) . . ?
C57 C56 C55 107.7(7) . . ?
C57 C56 C62 127.9(8) . . ?
C55 C56 C62 124.4(8) . . ?
C57 C56 Rh2 70.7(4) . . ?
C55 C56 Rh2 70.9(4) . . ?
C62 C56 Rh2 125.3(6) . . ?
C58 C57 C56 108.4(7) . . ?
C58 C57 C63 127.0(8) . . ?
C56 C57 C63 124.5(8) . . ?
C58 C57 Rh2 70.7(4) . . ?
C56 C57 Rh2 70.6(4) . . ?
C63 C57 Rh2 127.3(6) . . ?
C57 C58 C59 109.5(7) . . ?
C57 C58 C64 126.9(8) . . ?
C59 C58 C64 123.6(8) . . ?
C57 C58 Rh2 71.1(4) . . ?
C59 C58 Rh2 69.8(4) . . ?
C64 C58 Rh2 124.8(6) . . ?
C58 C59 C55 106.9(7) . . ?
C58 C59 C60 127.3(8) . . ?
C55 C59 C60 125.5(8) . . ?
C58 C59 Rh2 71.3(4) . . ?
C55 C59 Rh2 71.5(4) . . ?
C60 C59 Rh2 127.8(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Rh1 N1 C1 -5.8(4) . . . . ?
C23 Rh1 N1 C1 -107.5(5) . . . . ?
C24 Rh1 N1 C1 -147.4(4) . . . . ?
C26 Rh1 N1 C1 -157.5(12) . . . . ?
C27 Rh1 N1 C1 -80.9(6) . . . . ?
C25 Rh1 N1 C1 -179.3(4) . . . . ?
Cl1 Rh1 N1 C1 83.3(4) . . . . ?
N2 Rh1 N1 C2 -157.4(8) . . . . ?
C23 Rh1 N1 C2 100.9(8) . . . . ?
C24 Rh1 N1 C2 61.0(8) . . . . ?
C26 Rh1 N1 C2 50.9(17) . . . . ?
C27 Rh1 N1 C2 127.4(7) . . . . ?
C25 Rh1 N1 C2 29.0(9) . . . . ?
Cl1 Rh1 N1 C2 -68.3(7) . . . . ?
C1 Rh1 N1 C2 -151.6(10) . . . . ?
C23 Rh1 N2 C1 105.8(5) . . . . ?
N1 Rh1 N2 C1 6.0(4) . . . . ?
C24 Rh1 N2 C1 80.8(6) . . . . ?
C26 Rh1 N2 C1 179.0(4) . . . . ?
C27 Rh1 N2 C1 147.6(5) . . . . ?
C25 Rh1 N2 C1 162.7(11) . . . . ?
Cl1 Rh1 N2 C1 -85.4(4) . . . . ?
C23 Rh1 N2 C9 -90.8(8) . . . . ?
N1 Rh1 N2 C9 169.3(9) . . . . ?
C24 Rh1 N2 C9 -115.9(8) . . . . ?
C26 Rh1 N2 C9 -17.7(9) . . . . ?
C27 Rh1 N2 C9 -49.1(8) . . . . ?
C25 Rh1 N2 C9 -33.9(16) . . . . ?
Cl1 Rh1 N2 C9 78.0(8) . . . . ?
C1 Rh1 N2 C9 163.4(10) . . . . ?
C59 Rh2 N4 C33 -107.1(5) . . . . ?
N5 Rh2 N4 C33 -5.5(4) . . . . ?
C58 Rh2 N4 C33 -82.5(6) . . . . ?
C56 Rh2 N4 C33 179.7(4) . . . . ?
C57 Rh2 N4 C33 -163.0(11) . . . . ?
C55 Rh2 N4 C33 -147.8(4) . . . . ?
Cl2 Rh2 N4 C33 84.7(4) . . . . ?
C59 Rh2 N4 C34 91.7(8) . . . . ?
N5 Rh2 N4 C34 -166.7(8) . . . . ?
C58 Rh2 N4 C34 116.3(8) . . . . ?
C56 Rh2 N4 C34 18.5(9) . . . . ?
C57 Rh2 N4 C34 35.8(16) . . . . ?
C55 Rh2 N4 C34 50.9(8) . . . . ?
Cl2 Rh2 N4 C34 -76.5(7) . . . . ?
C33 Rh2 N4 C34 -161.2(10) . . . . ?
N4 Rh2 N5 C33 5.5(4) . . . . ?
C59 Rh2 N5 C33 106.3(5) . . . . ?
C58 Rh2 N5 C33 146.7(4) . . . . ?
C56 Rh2 N5 C33 164.9(12) . . . . ?
C57 Rh2 N5 C33 179.1(4) . . . . ?
C55 Rh2 N5 C33 79.2(6) . . . . ?
Cl2 Rh2 N5 C33 -84.2(4) . . . . ?
N4 Rh2 N5 C41 161.4(8) . . . . ?
C59 Rh2 N5 C41 -97.8(7) . . . . ?
C58 Rh2 N5 C41 -57.4(8) . . . . ?
C56 Rh2 N5 C41 -39.2(17) . . . . ?
C57 Rh2 N5 C41 -25.0(9) . . . . ?
C55 Rh2 N5 C41 -124.9(7) . . . . ?
Cl2 Rh2 N5 C41 71.7(7) . . . . ?
C33 Rh2 N5 C41 155.9(10) . . . . ?
C9 N2 C1 N1 -173.4(8) . . . . ?
Rh1 N2 C1 N1 -9.0(6) . . . . ?
C9 N2 C1 N3 6.5(13) . . . . ?
Rh1 N2 C1 N3 170.8(6) . . . . ?
C9 N2 C1 Rh1 -164.4(10) . . . . ?
C2 N1 C1 N2 165.5(7) . . . . ?
Rh1 N1 C1 N2 8.8(6) . . . . ?
C2 N1 C1 N3 -14.4(11) . . . . ?
Rh1 N1 C1 N3 -171.0(6) . . . . ?
C2 N1 C1 Rh1 156.6(8) . . . . ?
C16 N3 C1 N2 -75.3(10) . . . . ?
C16 N3 C1 N1 104.5(9) . . . . ?
C16 N3 C1 Rh1 21(5) . . . . ?
C23 Rh1 C1 N2 -85.7(5) . . . . ?
N1 Rh1 C1 N2 -169.9(7) . . . . ?
C24 Rh1 C1 N2 -127.8(5) . . . . ?
C26 Rh1 C1 N2 -2.3(9) . . . . ?
C27 Rh1 C1 N2 -41.4(6) . . . . ?
C25 Rh1 C1 N2 -168.2(7) . . . . ?
Cl1 Rh1 C1 N2 93.9(4) . . . . ?
N2 Rh1 C1 N1 169.9(7) . . . . ?
C23 Rh1 C1 N1 84.1(5) . . . . ?
C24 Rh1 C1 N1 42.1(5) . . . . ?
C26 Rh1 C1 N1 167.6(7) . . . . ?
C27 Rh1 C1 N1 128.5(5) . . . . ?
C25 Rh1 C1 N1 1.6(10) . . . . ?
Cl1 Rh1 C1 N1 -96.3(4) . . . . ?
N2 Rh1 C1 N3 -102(4) . . . . ?
C23 Rh1 C1 N3 172(4) . . . . ?
N1 Rh1 C1 N3 88(4) . . . . ?
C24 Rh1 C1 N3 130(4) . . . . ?
C26 Rh1 C1 N3 -104(4) . . . . ?
C27 Rh1 C1 N3 -144(4) . . . . ?
C25 Rh1 C1 N3 90(4) . . . . ?
Cl1 Rh1 C1 N3 -8(4) . . . . ?
C1 N1 C2 C3 -94.3(9) . . . . ?
Rh1 N1 C2 C3 50.3(11) . . . . ?
C1 N1 C2 C7 89.2(10) . . . . ?
Rh1 N1 C2 C7 -126.2(7) . . . . ?
C7 C2 C3 C4 0.5(12) . . . . ?
N1 C2 C3 C4 -176.1(7) . . . . ?
C2 C3 C4 C5 -1.6(14) . . . . ?
C3 C4 C5 C6 1.0(14) . . . . ?
C4 C5 C6 C7 0.7(15) . . . . ?
C5 C6 C7 C2 -1.8(14) . . . . ?
C5 C6 C7 C8 177.6(9) . . . . ?
C3 C2 C7 C6 1.1(12) . . . . ?
N1 C2 C7 C6 177.7(7) . . . . ?
C3 C2 C7 C8 -178.2(8) . . . . ?
N1 C2 C7 C8 -1.7(12) . . . . ?
C6 C7 C8 F1 5.2(15) . . . . ?
C2 C7 C8 F1 -175.4(10) . . . . ?
C6 C7 C8 F3 132.6(11) . . . . ?
C2 C7 C8 F3 -48.0(14) . . . . ?
C6 C7 C8 F2 -109.7(11) . . . . ?
C2 C7 C8 F2 69.7(13) . . . . ?
C1 N2 C9 C14 -78.8(12) . . . . ?
Rh1 N2 C9 C14 122.8(10) . . . . ?
C1 N2 C9 C10 105.6(11) . . . . ?
Rh1 N2 C9 C10 -52.7(12) . . . . ?
C14 C9 C10 C11 1.4(17) . . . . ?
N2 C9 C10 C11 177.4(11) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C11 C12 C13 C14 5.5(19) . . . . ?
N2 C9 C14 C13 -175.5(9) . . . . ?
C10 C9 C14 C13 0.1(15) . . . . ?
N2 C9 C14 C15 -1.9(16) . . . . ?
C10 C9 C14 C15 173.7(11) . . . . ?
C12 C13 C14 C9 -3.4(15) . . . . ?
C12 C13 C14 C15 -177.5(11) . . . . ?
C9 C14 C15 F9 168.6(15) . . . . ?
C13 C14 C15 F9 -17(2) . . . . ?
C9 C14 C15 F7 37.2(19) . . . . ?
C13 C14 C15 F7 -148.6(14) . . . . ?
C9 C14 C15 F8 -74.7(19) . . . . ?
C13 C14 C15 F8 99.5(16) . . . . ?
C1 N3 C16 C17 -14.9(12) . . . . ?
C1 N3 C16 C21 167.6(7) . . . . ?
C21 C16 C17 C18 2.3(13) . . . . ?
N3 C16 C17 C18 -175.3(9) . . . . ?
C16 C17 C18 C19 -3.3(17) . . . . ?
C17 C18 C19 C20 2.6(19) . . . . ?
C18 C19 C20 C21 -1.1(18) . . . . ?
C17 C16 C21 C20 -0.7(12) . . . . ?
N3 C16 C21 C20 176.9(8) . . . . ?
C17 C16 C21 C22 179.8(9) . . . . ?
N3 C16 C21 C22 -2.6(13) . . . . ?
C19 C20 C21 C16 0.1(15) . . . . ?
C19 C20 C21 C22 179.6(11) . . . . ?
C16 C21 C22 F5 179.3(10) . . . . ?
C20 C21 C22 F5 -0.2(16) . . . . ?
C16 C21 C22 F4 59.6(12) . . . . ?
C20 C21 C22 F4 -119.9(10) . . . . ?
C16 C21 C22 F6 -56.1(13) . . . . ?
C20 C21 C22 F6 124.4(10) . . . . ?
N2 Rh1 C23 C24 -154.8(4) . . . . ?
N1 Rh1 C23 C24 -90.2(5) . . . . ?
C26 Rh1 C23 C24 80.0(5) . . . . ?
C27 Rh1 C23 C24 115.3(7) . . . . ?
C25 Rh1 C23 C24 36.8(4) . . . . ?
Cl1 Rh1 C23 C24 58.2(9) . . . . ?
C1 Rh1 C23 C24 -123.0(4) . . . . ?
N2 Rh1 C23 C27 89.9(5) . . . . ?
N1 Rh1 C23 C27 154.5(5) . . . . ?
C24 Rh1 C23 C27 -115.3(7) . . . . ?
C26 Rh1 C23 C27 -35.3(5) . . . . ?
C25 Rh1 C23 C27 -78.5(5) . . . . ?
Cl1 Rh1 C23 C27 -57.1(9) . . . . ?
C1 Rh1 C23 C27 121.7(5) . . . . ?
N2 Rh1 C23 C28 -31.4(8) . . . . ?
N1 Rh1 C23 C28 33.2(8) . . . . ?
C24 Rh1 C23 C28 123.4(10) . . . . ?
C26 Rh1 C23 C28 -156.5(9) . . . . ?
C27 Rh1 C23 C28 -121.3(10) . . . . ?
C25 Rh1 C23 C28 160.2(9) . . . . ?
Cl1 Rh1 C23 C28 -178.4(6) . . . . ?
C1 Rh1 C23 C28 0.5(9) . . . . ?
C27 C23 C24 C25 2.6(8) . . . . ?
C28 C23 C24 C25 174.9(8) . . . . ?
Rh1 C23 C24 C25 -60.5(5) . . . . ?
C27 C23 C24 C29 -177.8(7) . . . . ?
C28 C23 C24 C29 -5.6(13) . . . . ?
Rh1 C23 C24 C29 119.1(8) . . . . ?
C27 C23 C24 Rh1 63.1(5) . . . . ?
C28 C23 C24 Rh1 -124.7(8) . . . . ?
N2 Rh1 C24 C23 40.2(7) . . . . ?
N1 Rh1 C24 C23 100.6(5) . . . . ?
C26 Rh1 C24 C23 -81.6(5) . . . . ?
C27 Rh1 C24 C23 -40.2(5) . . . . ?
C25 Rh1 C24 C23 -119.6(6) . . . . ?
Cl1 Rh1 C24 C23 -157.5(4) . . . . ?
C1 Rh1 C24 C23 79.6(5) . . . . ?
N2 Rh1 C24 C25 159.8(4) . . . . ?
C23 Rh1 C24 C25 119.6(6) . . . . ?
N1 Rh1 C24 C25 -139.8(4) . . . . ?
C26 Rh1 C24 C25 38.0(4) . . . . ?
C27 Rh1 C24 C25 79.4(5) . . . . ?
Cl1 Rh1 C24 C25 -37.8(5) . . . . ?
C1 Rh1 C24 C25 -160.8(4) . . . . ?
N2 Rh1 C24 C29 -80.0(9) . . . . ?
C23 Rh1 C24 C29 -120.1(10) . . . . ?
N1 Rh1 C24 C29 -19.5(8) . . . . ?
C26 Rh1 C24 C29 158.2(8) . . . . ?
C27 Rh1 C24 C29 -160.4(9) . . . . ?
C25 Rh1 C24 C29 120.2(9) . . . . ?
Cl1 Rh1 C24 C29 82.4(8) . . . . ?
C1 Rh1 C24 C29 -40.5(9) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C29 C24 C25 C26 179.6(7) . . . . ?
Rh1 C24 C25 C26 -60.3(5) . . . . ?
C23 C24 C25 C30 -178.3(7) . . . . ?
C29 C24 C25 C30 2.1(12) . . . . ?
Rh1 C24 C25 C30 122.3(8) . . . . ?
C23 C24 C25 Rh1 59.4(5) . . . . ?
C29 C24 C25 Rh1 -120.1(8) . . . . ?
N2 Rh1 C25 C24 -97.8(13) . . . . ?
C23 Rh1 C25 C24 -36.7(4) . . . . ?
N1 Rh1 C25 C24 55.3(5) . . . . ?
C26 Rh1 C25 C24 -117.9(6) . . . . ?
C27 Rh1 C25 C24 -81.4(5) . . . . ?
Cl1 Rh1 C25 C24 150.9(4) . . . . ?
C1 Rh1 C25 C24 54.2(10) . . . . ?
N2 Rh1 C25 C26 20.2(14) . . . . ?
C23 Rh1 C25 C26 81.3(5) . . . . ?
N1 Rh1 C25 C26 173.2(4) . . . . ?
C24 Rh1 C25 C26 117.9(6) . . . . ?
C27 Rh1 C25 C26 36.5(4) . . . . ?
Cl1 Rh1 C25 C26 -91.2(4) . . . . ?
C1 Rh1 C25 C26 172.1(7) . . . . ?
N2 Rh1 C25 C30 141.0(11) . . . . ?
C23 Rh1 C25 C30 -157.9(8) . . . . ?
N1 Rh1 C25 C30 -65.9(8) . . . . ?
C24 Rh1 C25 C30 -121.2(9) . . . . ?
C26 Rh1 C25 C30 120.8(9) . . . . ?
C27 Rh1 C25 C30 157.4(9) . . . . ?
Cl1 Rh1 C25 C30 29.6(8) . . . . ?
C1 Rh1 C25 C30 -67.1(12) . . . . ?
C24 C25 C26 C27 -1.3(8) . . . . ?
C30 C25 C26 C27 176.1(7) . . . . ?
Rh1 C25 C26 C27 -61.7(5) . . . . ?
C24 C25 C26 C31 -177.9(7) . . . . ?
C30 C25 C26 C31 -0.4(12) . . . . ?
Rh1 C25 C26 C31 121.7(8) . . . . ?
C24 C25 C26 Rh1 60.4(5) . . . . ?
C30 C25 C26 Rh1 -122.2(8) . . . . ?
N2 Rh1 C26 C27 -56.3(6) . . . . ?
C23 Rh1 C26 C27 38.0(5) . . . . ?
N1 Rh1 C26 C27 91.4(14) . . . . ?
C24 Rh1 C26 C27 80.6(5) . . . . ?
C25 Rh1 C26 C27 118.1(7) . . . . ?
Cl1 Rh1 C26 C27 -149.7(5) . . . . ?
C1 Rh1 C26 C27 -54.9(9) . . . . ?
N2 Rh1 C26 C25 -174.5(4) . . . . ?
C23 Rh1 C26 C25 -80.2(5) . . . . ?
N1 Rh1 C26 C25 -26.7(15) . . . . ?
C24 Rh1 C26 C25 -37.5(4) . . . . ?
C27 Rh1 C26 C25 -118.1(7) . . . . ?
Cl1 Rh1 C26 C25 92.2(4) . . . . ?
C1 Rh1 C26 C25 -173.0(6) . . . . ?
N2 Rh1 C26 C31 64.5(8) . . . . ?
C23 Rh1 C26 C31 158.8(8) . . . . ?
N1 Rh1 C26 C31 -147.8(11) . . . . ?
C24 Rh1 C26 C31 -158.6(8) . . . . ?
C27 Rh1 C26 C31 120.8(10) . . . . ?
C25 Rh1 C26 C31 -121.1(9) . . . . ?
Cl1 Rh1 C26 C31 -28.9(8) . . . . ?
C1 Rh1 C26 C31 65.9(11) . . . . ?
C25 C26 C27 C23 2.9(9) . . . . ?
C31 C26 C27 C23 179.5(8) . . . . ?
Rh1 C26 C27 C23 -58.5(5) . . . . ?
C25 C26 C27 C32 -178.3(8) . . . . ?
C31 C26 C27 C32 -1.7(14) . . . . ?
Rh1 C26 C27 C32 120.3(9) . . . . ?
C25 C26 C27 Rh1 61.4(5) . . . . ?
C31 C26 C27 Rh1 -122.0(8) . . . . ?
C24 C23 C27 C26 -3.5(9) . . . . ?
C28 C23 C27 C26 -175.9(8) . . . . ?
Rh1 C23 C27 C26 60.1(5) . . . . ?
C24 C23 C27 C32 177.7(7) . . . . ?
C28 C23 C27 C32 5.3(13) . . . . ?
Rh1 C23 C27 C32 -118.7(8) . . . . ?
C24 C23 C27 Rh1 -63.6(5) . . . . ?
C28 C23 C27 Rh1 124.0(8) . . . . ?
N2 Rh1 C27 C26 138.1(5) . . . . ?
C23 Rh1 C27 C26 -119.9(7) . . . . ?
N1 Rh1 C27 C26 -161.2(4) . . . . ?
C24 Rh1 C27 C26 -81.3(5) . . . . ?
C25 Rh1 C27 C26 -38.3(5) . . . . ?
Cl1 Rh1 C27 C26 38.4(6) . . . . ?
C1 Rh1 C27 C26 158.1(4) . . . . ?
N2 Rh1 C27 C23 -102.0(5) . . . . ?
N1 Rh1 C27 C23 -41.3(7) . . . . ?
C24 Rh1 C27 C23 38.5(5) . . . . ?
C26 Rh1 C27 C23 119.9(7) . . . . ?
C25 Rh1 C27 C23 81.6(5) . . . . ?
Cl1 Rh1 C27 C23 158.3(4) . . . . ?
C1 Rh1 C27 C23 -82.0(5) . . . . ?
N2 Rh1 C27 C32 13.5(9) . . . . ?
C23 Rh1 C27 C32 115.5(10) . . . . ?
N1 Rh1 C27 C32 74.2(10) . . . . ?
C24 Rh1 C27 C32 154.1(9) . . . . ?
C26 Rh1 C27 C32 -124.6(11) . . . . ?
C25 Rh1 C27 C32 -162.8(9) . . . . ?
Cl1 Rh1 C27 C32 -86.2(9) . . . . ?
C1 Rh1 C27 C32 33.6(10) . . . . ?
C41 N5 C33 N4 -168.5(6) . . . . ?
Rh2 N5 C33 N4 -8.3(6) . . . . ?
C41 N5 C33 N6 10.5(11) . . . . ?
Rh2 N5 C33 N6 170.8(6) . . . . ?
C41 N5 C33 Rh2 -160.3(8) . . . . ?
C34 N4 C33 N5 170.8(8) . . . . ?
Rh2 N4 C33 N5 8.4(6) . . . . ?
C34 N4 C33 N6 -8.2(12) . . . . ?
Rh2 N4 C33 N6 -170.6(6) . . . . ?
C34 N4 C33 Rh2 162.4(9) . . . . ?
C48 N6 C33 N5 -101.8(9) . . . . ?
C48 N6 C33 N4 77.1(10) . . . . ?
C48 N6 C33 Rh2 -15(5) . . . . ?
N4 Rh2 C33 N5 -170.6(7) . . . . ?
C59 Rh2 C33 N5 -85.8(5) . . . . ?
C58 Rh2 C33 N5 -43.2(5) . . . . ?
C56 Rh2 C33 N5 -171.3(7) . . . . ?
C57 Rh2 C33 N5 -2.2(10) . . . . ?
C55 Rh2 C33 N5 -129.5(5) . . . . ?
Cl2 Rh2 C33 N5 95.0(4) . . . . ?
C59 Rh2 C33 N4 84.8(5) . . . . ?
N5 Rh2 C33 N4 170.6(7) . . . . ?
C58 Rh2 C33 N4 127.3(5) . . . . ?
C56 Rh2 C33 N4 -0.7(10) . . . . ?
C57 Rh2 C33 N4 168.4(7) . . . . ?
C55 Rh2 C33 N4 41.1(6) . . . . ?
Cl2 Rh2 C33 N4 -94.4(4) . . . . ?
N4 Rh2 C33 N6 97(4) . . . . ?
C59 Rh2 C33 N6 -178(100) . . . . ?
N5 Rh2 C33 N6 -92(4) . . . . ?
C58 Rh2 C33 N6 -136(4) . . . . ?
C56 Rh2 C33 N6 96(4) . . . . ?
C57 Rh2 C33 N6 -95(4) . . . . ?
C55 Rh2 C33 N6 138(4) . . . . ?
Cl2 Rh2 C33 N6 3(4) . . . . ?
C33 N4 C34 C39 82.0(12) . . . . ?
Rh2 N4 C34 C39 -122.5(9) . . . . ?
C33 N4 C34 C35 -103.3(10) . . . . ?
Rh2 N4 C34 C35 52.2(11) . . . . ?
C39 C34 C35 C36 -2.2(15) . . . . ?
N4 C34 C35 C36 -177.3(10) . . . . ?
C34 C35 C36 C37 1.2(19) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 -2.2(18) . . . . ?
C37 C38 C39 C34 1.0(15) . . . . ?
C37 C38 C39 C40 178.2(10) . . . . ?
N4 C34 C39 C38 175.8(9) . . . . ?
C35 C34 C39 C38 1.1(15) . . . . ?
N4 C34 C39 C40 -1.2(15) . . . . ?
C35 C34 C39 C40 -175.9(10) . . . . ?
C38 C39 C40 F10 136.7(15) . . . . ?
C34 C39 C40 F10 -46.0(18) . . . . ?
C38 C39 C40 F11 8.5(16) . . . . ?
C34 C39 C40 F11 -174.3(12) . . . . ?
C38 C39 C40 F12 -101.4(14) . . . . ?
C34 C39 C40 F12 75.8(17) . . . . ?
C33 N5 C41 C46 -86.3(10) . . . . ?
Rh2 N5 C41 C46 123.7(8) . . . . ?
C33 N5 C41 C42 98.7(9) . . . . ?
Rh2 N5 C41 C42 -51.2(10) . . . . ?
C46 C41 C42 C43 0.7(12) . . . . ?
N5 C41 C42 C43 176.0(7) . . . . ?
C41 C42 C43 C44 -0.3(13) . . . . ?
C42 C43 C44 C45 -0.3(14) . . . . ?
C43 C44 C45 C46 0.5(15) . . . . ?
C42 C41 C46 C45 -0.5(12) . . . . ?
N5 C41 C46 C45 -175.4(8) . . . . ?
C42 C41 C46 C47 177.7(9) . . . . ?
N5 C41 C46 C47 2.7(13) . . . . ?
C44 C45 C46 C41 -0.1(14) . . . . ?
C44 C45 C46 C47 -178.4(9) . . . . ?
C41 C46 C47 F13 46.0(16) . . . . ?
C45 C46 C47 F13 -135.7(12) . . . . ?
C41 C46 C47 F15 176.7(10) . . . . ?
C45 C46 C47 F15 -5.1(15) . . . . ?
C41 C46 C47 F14 -70.3(14) . . . . ?
C45 C46 C47 F14 108.0(11) . . . . ?
C33 N6 C48 C53 -168.2(7) . . . . ?
C33 N6 C48 C49 14.5(11) . . . . ?
N6 C48 C49 C50 177.3(9) . . . . ?
C53 C48 C49 C50 -0.1(13) . . . . ?
C48 C49 C50 C51 -0.8(17) . . . . ?
C49 C50 C51 C52 1.5(19) . . . . ?
C50 C51 C52 C53 -1.3(18) . . . . ?
N6 C48 C53 C52 -177.0(8) . . . . ?
C49 C48 C53 C52 0.3(12) . . . . ?
N6 C48 C53 C54 1.0(12) . . . . ?
C49 C48 C53 C54 178.4(8) . . . . ?
C51 C52 C53 C48 0.4(15) . . . . ?
C51 C52 C53 C54 -177.8(10) . . . . ?
C48 C53 C54 F17 -56.0(12) . . . . ?
C52 C53 C54 F17 122.1(10) . . . . ?
C48 C53 C54 F18 -179.7(9) . . . . ?
C52 C53 C54 F18 -1.6(14) . . . . ?
C48 C53 C54 F16 59.9(11) . . . . ?
C52 C53 C54 F16 -122.0(10) . . . . ?
N4 Rh2 C55 C56 -138.5(4) . . . . ?
C59 Rh2 C55 C56 118.8(7) . . . . ?
N5 Rh2 C55 C56 161.6(4) . . . . ?
C58 Rh2 C55 C56 80.2(5) . . . . ?
C57 Rh2 C55 C56 37.8(5) . . . . ?
Cl2 Rh2 C55 C56 -39.3(5) . . . . ?
C33 Rh2 C55 C56 -158.7(4) . . . . ?
N4 Rh2 C55 C59 102.7(5) . . . . ?
N5 Rh2 C55 C59 42.8(7) . . . . ?
C58 Rh2 C55 C59 -38.6(5) . . . . ?
C56 Rh2 C55 C59 -118.8(7) . . . . ?
C57 Rh2 C55 C59 -81.0(5) . . . . ?
Cl2 Rh2 C55 C59 -158.1(4) . . . . ?
C33 Rh2 C55 C59 82.5(5) . . . . ?
N4 Rh2 C55 C61 -16.2(9) . . . . ?
C59 Rh2 C55 C61 -118.8(10) . . . . ?
N5 Rh2 C55 C61 -76.0(9) . . . . ?
C58 Rh2 C55 C61 -157.4(9) . . . . ?
C56 Rh2 C55 C61 122.4(10) . . . . ?
C57 Rh2 C55 C61 160.1(9) . . . . ?
Cl2 Rh2 C55 C61 83.1(8) . . . . ?
C33 Rh2 C55 C61 -36.4(9) . . . . ?
C59 C55 C56 C57 -2.5(8) . . . . ?
C61 C55 C56 C57 179.1(8) . . . . ?
Rh2 C55 C56 C57 -61.5(5) . . . . ?
C59 C55 C56 C62 179.3(8) . . . . ?
C61 C55 C56 C62 0.9(13) . . . . ?
Rh2 C55 C56 C62 120.3(8) . . . . ?
C59 C55 C56 Rh2 59.0(5) . . . . ?
C61 C55 C56 Rh2 -119.4(8) . . . . ?
N4 Rh2 C56 C57 173.9(4) . . . . ?
C59 Rh2 C56 C57 79.9(5) . . . . ?
N5 Rh2 C56 C57 17.4(16) . . . . ?
C58 Rh2 C56 C57 37.0(4) . . . . ?
C55 Rh2 C56 C57 117.5(7) . . . . ?
Cl2 Rh2 C56 C57 -93.2(4) . . . . ?
C33 Rh2 C56 C57 174.4(6) . . . . ?
N4 Rh2 C56 C55 56.4(6) . . . . ?
C59 Rh2 C56 C55 -37.7(5) . . . . ?
N5 Rh2 C56 C55 -100.1(14) . . . . ?
C58 Rh2 C56 C55 -80.5(5) . . . . ?
C57 Rh2 C56 C55 -117.5(7) . . . . ?
Cl2 Rh2 C56 C55 149.3(4) . . . . ?
C33 Rh2 C56 C55 56.9(9) . . . . ?
N4 Rh2 C56 C62 -62.8(9) . . . . ?
C59 Rh2 C56 C62 -156.8(9) . . . . ?
N5 Rh2 C56 C62 140.7(12) . . . . ?
C58 Rh2 C56 C62 160.3(9) . . . . ?
C57 Rh2 C56 C62 123.3(10) . . . . ?
C55 Rh2 C56 C62 -119.2(10) . . . . ?
Cl2 Rh2 C56 C62 30.1(8) . . . . ?
C33 Rh2 C56 C62 -62.3(12) . . . . ?
C55 C56 C57 C58 0.8(8) . . . . ?
C62 C56 C57 C58 178.9(8) . . . . ?
Rh2 C56 C57 C58 -60.9(5) . . . . ?
C55 C56 C57 C63 -175.9(7) . . . . ?
C62 C56 C57 C63 2.2(13) . . . . ?
Rh2 C56 C57 C63 122.5(8) . . . . ?
C55 C56 C57 Rh2 61.6(5) . . . . ?
C62 C56 C57 Rh2 -120.3(9) . . . . ?
N4 Rh2 C57 C58 96.8(12) . . . . ?
C59 Rh2 C57 C58 36.7(4) . . . . ?
N5 Rh2 C57 C58 -57.0(5) . . . . ?
C56 Rh2 C57 C58 118.5(6) . . . . ?
C55 Rh2 C57 C58 80.5(5) . . . . ?
Cl2 Rh2 C57 C58 -151.4(4) . . . . ?
C33 Rh2 C57 C58 -55.5(9) . . . . ?
N4 Rh2 C57 C56 -21.7(14) . . . . ?
C59 Rh2 C57 C56 -81.9(5) . . . . ?
N5 Rh2 C57 C56 -175.5(4) . . . . ?
C58 Rh2 C57 C56 -118.5(6) . . . . ?
C55 Rh2 C57 C56 -38.0(5) . . . . ?
Cl2 Rh2 C57 C56 90.1(4) . . . . ?
C33 Rh2 C57 C56 -174.1(7) . . . . ?
N4 Rh2 C57 C63 -140.8(11) . . . . ?
C59 Rh2 C57 C63 159.0(9) . . . . ?
N5 Rh2 C57 C63 65.3(9) . . . . ?
C58 Rh2 C57 C63 122.3(10) . . . . ?
C56 Rh2 C57 C63 -119.1(10) . . . . ?
C55 Rh2 C57 C63 -157.2(9) . . . . ?
Cl2 Rh2 C57 C63 -29.1(8) . . . . ?
C33 Rh2 C57 C63 66.8(12) . . . . ?
C56 C57 C58 C59 1.3(9) . . . . ?
C63 C57 C58 C59 177.9(8) . . . . ?
Rh2 C57 C58 C59 -59.5(5) . . . . ?
C56 C57 C58 C64 -179.4(8) . . . . ?
C63 C57 C58 C64 -2.8(13) . . . . ?
Rh2 C57 C58 C64 119.8(8) . . . . ?
C56 C57 C58 Rh2 60.8(5) . . . . ?
C63 C57 C58 Rh2 -122.7(8) . . . . ?
N4 Rh2 C58 C57 -159.2(4) . . . . ?
C59 Rh2 C58 C57 -120.1(6) . . . . ?
N5 Rh2 C58 C57 138.6(4) . . . . ?
C56 Rh2 C58 C57 -37.4(4) . . . . ?
C55 Rh2 C58 C57 -80.7(5) . . . . ?
Cl2 Rh2 C58 C57 37.1(5) . . . . ?
C33 Rh2 C58 C57 159.9(4) . . . . ?
N4 Rh2 C58 C59 -39.1(6) . . . . ?
N5 Rh2 C58 C59 -101.3(5) . . . . ?
C56 Rh2 C58 C59 82.6(5) . . . . ?
C57 Rh2 C58 C59 120.1(6) . . . . ?
C55 Rh2 C58 C59 39.3(5) . . . . ?
Cl2 Rh2 C58 C59 157.1(4) . . . . ?
C33 Rh2 C58 C59 -80.0(5) . . . . ?
N4 Rh2 C58 C64 78.4(9) . . . . ?
C59 Rh2 C58 C64 117.5(10) . . . . ?
N5 Rh2 C58 C64 16.2(8) . . . . ?
C56 Rh2 C58 C64 -159.8(9) . . . . ?
C57 Rh2 C58 C64 -122.4(9) . . . . ?
C55 Rh2 C58 C64 156.9(9) . . . . ?
Cl2 Rh2 C58 C64 -85.3(8) . . . . ?
C33 Rh2 C58 C64 37.5(9) . . . . ?
C57 C58 C59 C55 -2.9(8) . . . . ?
C64 C58 C59 C55 177.8(7) . . . . ?
Rh2 C58 C59 C55 -63.1(5) . . . . ?
C57 C58 C59 C60 -175.9(8) . . . . ?
C64 C58 C59 C60 4.8(13) . . . . ?
Rh2 C58 C59 C60 123.8(9) . . . . ?
C57 C58 C59 Rh2 60.3(5) . . . . ?
C64 C58 C59 Rh2 -119.1(8) . . . . ?
C56 C55 C59 C58 3.3(8) . . . . ?
C61 C55 C59 C58 -178.3(7) . . . . ?
Rh2 C55 C59 C58 63.0(5) . . . . ?
C56 C55 C59 C60 176.5(8) . . . . ?
C61 C55 C59 C60 -5.1(13) . . . . ?
Rh2 C55 C59 C60 -123.8(8) . . . . ?
C56 C55 C59 Rh2 -59.7(5) . . . . ?
C61 C55 C59 Rh2 118.7(8) . . . . ?
N4 Rh2 C59 C58 155.6(4) . . . . ?
N5 Rh2 C59 C58 90.5(5) . . . . ?
C56 Rh2 C59 C58 -78.8(5) . . . . ?
C57 Rh2 C59 C58 -36.1(5) . . . . ?
C55 Rh2 C59 C58 -115.9(7) . . . . ?
Cl2 Rh2 C59 C58 -59.1(8) . . . . ?
C33 Rh2 C59 C58 123.2(5) . . . . ?
N4 Rh2 C59 C55 -88.5(5) . . . . ?
N5 Rh2 C59 C55 -153.6(4) . . . . ?
C58 Rh2 C59 C55 115.9(7) . . . . ?
C56 Rh2 C59 C55 37.1(5) . . . . ?
C57 Rh2 C59 C55 79.8(5) . . . . ?
Cl2 Rh2 C59 C55 56.8(9) . . . . ?
C33 Rh2 C59 C55 -121.0(5) . . . . ?
N4 Rh2 C59 C60 32.5(8) . . . . ?
N5 Rh2 C59 C60 -32.6(8) . . . . ?
C58 Rh2 C59 C60 -123.1(10) . . . . ?
C56 Rh2 C59 C60 158.1(9) . . . . ?
C57 Rh2 C59 C60 -159.3(9) . . . . ?
C55 Rh2 C59 C60 121.0(10) . . . . ?
Cl2 Rh2 C59 C60 177.8(5) . . . . ?
C33 Rh2 C59 C60 0.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.898
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.121
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1j
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1t5
_database_code_depnum_ccdc_archive 'CCDC 1538617'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H25 Cl F18 Ir N3'
_chemical_formula_sum            'C35 H25 Cl F18 Ir N3'
_chemical_formula_weight         1057.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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

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

_cell_length_a                   8.8697(4)
_cell_length_b                   13.3962(6)
_cell_length_c                   16.587(2)
_cell_angle_alpha                94.899(8)
_cell_angle_beta                 103.171(8)
_cell_angle_gamma                97.543(4)
_cell_volume                     1888.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12465
_cell_measurement_theta_min      3.3700
_cell_measurement_theta_max      29.0620

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8653
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26441
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7697
_reflns_number_gt                7097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0592P)²+2.7678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7697
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Ir1 Ir 0.329460(19) 0.186687(12) 0.170699(10) 0.03716(8) Uani 1 1 d . . .
Cl1 Cl 0.56610(17) 0.21469(13) 0.12327(10) 0.0633(4) Uani 1 1 d . . .
N1 N 0.4810(5) 0.1860(3) 0.2909(2) 0.0395(8) Uani 1 1 d . . .
N2 N 0.4198(5) 0.3254(3) 0.2469(3) 0.0431(9) Uani 1 1 d . . .
N3 N 0.6355(5) 0.3390(3) 0.3672(3) 0.0502(11) Uani 1 1 d . . .
H3 H 0.6606 0.3119 0.4126 0.060 Uiso 1 1 calc R . .
F1 F 0.5977(11) -0.1461(6) 0.1822(5) 0.187(4) Uani 1 1 d . . .
F2 F 0.8283(11) -0.1095(7) 0.2306(8) 0.297(9) Uani 1 1 d . . .
F3 F 0.6940(11) -0.2091(4) 0.2760(5) 0.169(3) Uani 1 1 d . . .
F4 F 0.8117(15) -0.0356(6) 0.5578(3) 0.256(7) Uani 1 1 d . . .
F5 F 0.8748(8) 0.1184(6) 0.5700(3) 0.147(3) Uani 1 1 d . . .
F6 F 0.6593(7) 0.0623(6) 0.5766(3) 0.128(2) Uani 1 1 d . . .
F7 F 0.4783(8) 0.6348(6) 0.4508(5) 0.164(3) Uani 1 1 d . . .
F8 F 0.4489(16) 0.7498(5) 0.3799(6) 0.251(7) Uani 1 1 d . . .
F9 F 0.2599(6) 0.6569(5) 0.4030(4) 0.137(2) Uani 1 1 d . . .
F10 F 0.4235(15) 0.5951(12) 0.0382(7) 0.286(8) Uani 1 1 d . . .
F11 F 0.2807(16) 0.6849(6) 0.0722(5) 0.237(6) Uani 1 1 d . . .
F12 F 0.2037(15) 0.5455(8) 0.0230(5) 0.247(6) Uani 1 1 d . . .
F13 F 0.8371(7) 0.7521(4) 0.5016(3) 0.129(2) Uani 1 1 d . . .
F14 F 0.8770(10) 0.6331(4) 0.5766(3) 0.150(3) Uani 1 1 d . . .
F15 F 1.0535(6) 0.7050(4) 0.5303(3) 0.1116(17) Uani 1 1 d . . .
F16 F 0.7542(7) 0.5989(6) 0.1559(3) 0.146(3) Uani 1 1 d . . .
F17 F 0.9726(7) 0.6707(4) 0.2194(4) 0.1164(19) Uani 1 1 d . . .
F18 F 0.9457(10) 0.5189(4) 0.1773(5) 0.152(3) Uani 1 1 d . . .
C1 C 0.5155(6) 0.2865(3) 0.3055(3) 0.0393(10) Uani 1 1 d . . .
C2 C 0.5722(5) 0.1160(3) 0.3265(3) 0.0359(9) Uani 1 1 d . . .
C3 C 0.6005(6) 0.0379(3) 0.2736(3) 0.0424(10) Uani 1 1 d . . .
H3A H 0.5659 0.0363 0.2162 0.051 Uiso 1 1 calc R . .
C4 C 0.6799(6) -0.0374(4) 0.3065(3) 0.0477(11) Uani 1 1 d . . .
C5 C 0.7345(6) -0.0359(4) 0.3906(4) 0.0487(12) Uani 1 1 d . . .
H5 H 0.7887 -0.0865 0.4118 0.058 Uiso 1 1 calc R . .
C6 C 0.7086(6) 0.0414(4) 0.4436(3) 0.0453(11) Uani 1 1 d . . .
C7 C 0.6248(5) 0.1167(3) 0.4121(3) 0.0396(10) Uani 1 1 d . . .
H7 H 0.6043 0.1671 0.4484 0.048 Uiso 1 1 calc R . .
C8 C 0.7082(8) -0.1199(5) 0.2486(4) 0.0644(16) Uani 1 1 d . . .
C9 C 0.7661(8) 0.0426(5) 0.5355(4) 0.0623(15) Uani 1 1 d . . .
C10 C 0.3995(5) 0.4265(3) 0.2416(3) 0.0393(10) Uani 1 1 d . . .
C11 C 0.4004(6) 0.4915(4) 0.3118(3) 0.0455(11) Uani 1 1 d . . .
H11 H 0.4137 0.4682 0.3638 0.055 Uiso 1 1 calc R . .
C12 C 0.3812(6) 0.5911(4) 0.3032(4) 0.0548(13) Uani 1 1 d . . .
C13 C 0.3540(7) 0.6260(4) 0.2263(4) 0.0589(15) Uani 1 1 d . . .
H13 H 0.3393 0.6929 0.2212 0.071 Uiso 1 1 calc R . .
C14 C 0.3492(7) 0.5604(4) 0.1575(4) 0.0579(14) Uani 1 1 d . . .
C15 C 0.3732(6) 0.4618(4) 0.1640(3) 0.0487(12) Uani 1 1 d . . .
H15 H 0.3719 0.4188 0.1167 0.058 Uiso 1 1 calc R . .
C16 C 0.3878(10) 0.6610(5) 0.3798(6) 0.082(2) Uani 1 1 d . . .
C17 C 0.3190(12) 0.5979(7) 0.0746(6) 0.095(3) Uani 1 1 d . . .
C18 C 0.7222(6) 0.4336(3) 0.3633(3) 0.0415(10) Uani 1 1 d . . .
C19 C 0.7710(6) 0.5022(4) 0.4353(3) 0.0465(11) Uani 1 1 d . . .
H19 H 0.7485 0.4847 0.4848 0.056 Uiso 1 1 calc R . .
C20 C 0.8532(6) 0.5966(4) 0.4329(3) 0.0484(12) Uani 1 1 d . . .
C21 C 0.8873(6) 0.6241(4) 0.3605(4) 0.0503(12) Uani 1 1 d . . .
H21 H 0.9410 0.6882 0.3594 0.060 Uiso 1 1 calc R . .
C22 C 0.8408(6) 0.5553(4) 0.2890(4) 0.0478(12) Uani 1 1 d . . .
C23 C 0.7584(6) 0.4595(4) 0.2905(3) 0.0451(11) Uani 1 1 d . . .
H23 H 0.7281 0.4133 0.2425 0.054 Uiso 1 1 calc R . .
C24 C 0.8998(8) 0.6708(4) 0.5106(4) 0.0642(16) Uani 1 1 d . . .
C25 C 0.8757(8) 0.5828(5) 0.2101(4) 0.0654(16) Uani 1 1 d . . .
C26 C 0.0882(6) 0.2002(4) 0.1184(4) 0.0535(13) Uani 1 1 d . . .
C27 C 0.0969(6) 0.1299(4) 0.1793(4) 0.0512(12) Uani 1 1 d . . .
C28 C 0.1672(6) 0.0481(4) 0.1513(4) 0.0531(13) Uani 1 1 d . . .
C29 C 0.2047(7) 0.0685(5) 0.0747(4) 0.0644(17) Uani 1 1 d . . .
C30 C 0.1568(7) 0.1644(5) 0.0542(4) 0.0610(15) Uani 1 1 d . . .
C31 C 0.0141(8) 0.2942(6) 0.1232(6) 0.081(2) Uani 1 1 d . . .
H31A H -0.0217 0.3004 0.1736 0.122 Uiso 1 1 calc R . .
H31B H -0.0733 0.2899 0.0760 0.122 Uiso 1 1 calc R . .
H31C H 0.0897 0.3524 0.1232 0.122 Uiso 1 1 calc R . .
C32 C 0.0309(9) 0.1377(6) 0.2558(5) 0.085(2) Uani 1 1 d . . .
H32A H -0.0098 0.2004 0.2602 0.128 Uiso 1 1 calc R . .
H32B H 0.1125 0.1358 0.3046 0.128 Uiso 1 1 calc R . .
H32C H -0.0517 0.0819 0.2510 0.128 Uiso 1 1 calc R . .
C33 C 0.1955(9) -0.0436(5) 0.1953(6) 0.092(3) Uani 1 1 d . . .
H33A H 0.2445 -0.0875 0.1640 0.137 Uiso 1 1 calc R . .
H33B H 0.0974 -0.0793 0.2001 0.137 Uiso 1 1 calc R . .
H33C H 0.2628 -0.0228 0.2499 0.137 Uiso 1 1 calc R . .
C34 C 0.2771(10) 0.0020(7) 0.0211(6) 0.107(3) Uani 1 1 d . . .
H34A H 0.2911 0.0348 -0.0266 0.160 Uiso 1 1 calc R . .
H34B H 0.2093 -0.0618 0.0027 0.160 Uiso 1 1 calc R . .
H34C H 0.3769 -0.0093 0.0529 0.160 Uiso 1 1 calc R . .
C35 C 0.1711(11) 0.2157(8) -0.0217(4) 0.106(3) Uani 1 1 d . . .
H35A H 0.2217 0.1761 -0.0553 0.159 Uiso 1 1 calc R . .
H35B H 0.2320 0.2820 -0.0045 0.159 Uiso 1 1 calc R . .
H35C H 0.0685 0.2219 -0.0536 0.159 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
Ir1 N2 2.107(4) . ?
Ir1 N1 2.137(4) . ?
Ir1 C29 2.138(5) . ?
Ir1 C27 2.144(5) . ?
Ir1 C30 2.145(5) . ?
Ir1 C28 2.146(5) . ?
Ir1 C26 2.156(5) . ?
Ir1 Cl1 2.4003(14) . ?
Ir1 C1 2.596(4) . ?
N1 C1 1.330(6) . ?
N1 C2 1.399(6) . ?
N2 C1 1.328(6) . ?
N2 C10 1.397(6) . ?
N3 C1 1.363(6) . ?
N3 C18 1.408(6) . ?
N3 H3 0.8600 . ?
F1 C8 1.284(9) . ?
F2 C8 1.165(9) . ?
F3 C8 1.315(9) . ?
F4 C9 1.227(7) . ?
F5 C9 1.296(8) . ?
F6 C9 1.326(9) . ?
F7 C16 1.367(11) . ?
F8 C16 1.241(9) . ?
F9 C16 1.274(9) . ?
F10 C17 1.219(13) . ?
F11 C17 1.257(11) . ?
F12 C17 1.257(11) . ?
F13 C24 1.291(7) . ?
F14 C24 1.290(8) . ?
F15 C24 1.335(8) . ?
F16 C25 1.292(8) . ?
F17 C25 1.339(8) . ?
F18 C25 1.276(8) . ?
C2 C7 1.389(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.385(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(8) . ?
C4 C8 1.485(8) . ?
C5 C6 1.378(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(6) . ?
C6 C9 1.491(8) . ?
C7 H7 0.9300 . ?
C10 C15 1.389(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(9) . ?
C12 C16 1.498(9) . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(7) . ?
C14 C17 1.482(9) . ?
C15 H15 0.9300 . ?
C18 C23 1.378(7) . ?
C18 C19 1.389(7) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(8) . ?
C20 C24 1.500(8) . ?
C21 C22 1.384(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(7) . ?
C22 C25 1.478(8) . ?
C23 H23 0.9300 . ?
C26 C30 1.420(9) . ?
C26 C27 1.434(8) . ?
C26 C31 1.499(9) . ?
C27 C28 1.425(8) . ?
C27 C32 1.515(9) . ?
C28 C29 1.425(9) . ?
C28 C33 1.502(9) . ?
C29 C30 1.448(10) . ?
C29 C34 1.507(9) . ?
C30 C35 1.507(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 60.95(15) . . ?
N2 Ir1 C29 166.0(2) . . ?
N1 Ir1 C29 132.9(2) . . ?
N2 Ir1 C27 111.8(2) . . ?
N1 Ir1 C27 106.82(19) . . ?
C29 Ir1 C27 65.2(2) . . ?
N2 Ir1 C30 126.5(2) . . ?
N1 Ir1 C30 170.4(2) . . ?
C29 Ir1 C30 39.5(3) . . ?
C27 Ir1 C30 65.6(2) . . ?
N2 Ir1 C28 145.7(2) . . ?
N1 Ir1 C28 104.69(19) . . ?
C29 Ir1 C28 38.9(2) . . ?
C27 Ir1 C28 38.8(2) . . ?
C30 Ir1 C28 65.8(2) . . ?
N2 Ir1 C26 103.75(19) . . ?
N1 Ir1 C26 138.2(2) . . ?
C29 Ir1 C26 64.9(2) . . ?
C27 Ir1 C26 39.0(2) . . ?
C30 Ir1 C26 38.6(2) . . ?
C28 Ir1 C26 64.9(2) . . ?
N2 Ir1 Cl1 84.82(13) . . ?
N1 Ir1 Cl1 85.44(12) . . ?
C29 Ir1 Cl1 97.44(17) . . ?
C27 Ir1 Cl1 162.61(16) . . ?
C30 Ir1 Cl1 100.74(18) . . ?
C28 Ir1 Cl1 127.01(16) . . ?
C26 Ir1 Cl1 134.34(17) . . ?
N2 Ir1 C1 30.61(14) . . ?
N1 Ir1 C1 30.72(14) . . ?
C29 Ir1 C1 163.4(2) . . ?
C27 Ir1 C1 116.10(19) . . ?
C30 Ir1 C1 157.1(2) . . ?
C28 Ir1 C1 131.26(19) . . ?
C26 Ir1 C1 127.55(19) . . ?
Cl1 Ir1 C1 80.76(12) . . ?
C1 N1 C2 126.7(4) . . ?
C1 N1 Ir1 94.1(3) . . ?
C2 N1 Ir1 133.3(3) . . ?
C1 N2 C10 129.0(4) . . ?
C1 N2 Ir1 95.5(3) . . ?
C10 N2 Ir1 135.5(3) . . ?
C1 N3 C18 125.9(4) . . ?
C1 N3 H3 117.1 . . ?
C18 N3 H3 117.1 . . ?
N2 C1 N1 108.2(4) . . ?
N2 C1 N3 126.6(4) . . ?
N1 C1 N3 125.1(4) . . ?
N2 C1 Ir1 53.9(2) . . ?
N1 C1 Ir1 55.2(2) . . ?
N3 C1 Ir1 168.4(4) . . ?
C7 C2 C3 118.9(4) . . ?
C7 C2 N1 122.8(4) . . ?
C3 C2 N1 118.1(4) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 C8 119.9(5) . . ?
C3 C4 C8 119.0(5) . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 C9 119.6(5) . . ?
C7 C6 C9 119.9(5) . . ?
C2 C7 C6 119.9(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
F2 C8 F1 109.2(9) . . ?
F2 C8 F3 106.0(9) . . ?
F1 C8 F3 95.0(7) . . ?
F2 C8 C4 116.9(6) . . ?
F1 C8 C4 114.3(6) . . ?
F3 C8 C4 113.1(6) . . ?
F4 C9 F5 108.2(8) . . ?
F4 C9 F6 107.2(8) . . ?
F5 C9 F6 98.8(6) . . ?
F4 C9 C6 115.0(6) . . ?
F5 C9 C6 113.7(5) . . ?
F6 C9 C6 112.6(5) . . ?
C15 C10 C11 119.4(4) . . ?
C15 C10 N2 119.1(4) . . ?
C11 C10 N2 121.5(4) . . ?
C12 C11 C10 119.1(5) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 C16 120.1(6) . . ?
C11 C12 C16 118.4(6) . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 C17 118.7(6) . . ?
C15 C14 C17 119.9(7) . . ?
C14 C15 C10 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
F8 C16 F9 111.7(8) . . ?
F8 C16 F7 101.8(9) . . ?
F9 C16 F7 97.7(8) . . ?
F8 C16 C12 115.0(7) . . ?
F9 C16 C12 115.1(7) . . ?
F7 C16 C12 113.5(6) . . ?
F10 C17 F11 107.3(11) . . ?
F10 C17 F12 102.1(12) . . ?
F11 C17 F12 101.1(9) . . ?
F10 C17 C14 115.4(8) . . ?
F11 C17 C14 116.2(9) . . ?
F12 C17 C14 112.8(8) . . ?
C23 C18 C19 119.8(4) . . ?
C23 C18 N3 121.9(4) . . ?
C19 C18 N3 118.3(5) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 C24 120.1(5) . . ?
C19 C20 C24 118.8(5) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 C25 120.4(5) . . ?
C23 C22 C25 119.2(5) . . ?
C18 C23 C22 119.8(5) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
F14 C24 F13 110.6(7) . . ?
F14 C24 F15 103.4(6) . . ?
F13 C24 F15 103.7(5) . . ?
F14 C24 C20 114.4(5) . . ?
F13 C24 C20 112.6(5) . . ?
F15 C24 C20 111.3(6) . . ?
F18 C25 F16 110.1(8) . . ?
F18 C25 F17 103.8(6) . . ?
F16 C25 F17 102.3(6) . . ?
F18 C25 C22 113.1(6) . . ?
F16 C25 C22 113.5(5) . . ?
F17 C25 C22 113.3(6) . . ?
C30 C26 C27 109.0(5) . . ?
C30 C26 C31 127.0(6) . . ?
C27 C26 C31 124.0(6) . . ?
C30 C26 Ir1 70.3(3) . . ?
C27 C26 Ir1 70.1(3) . . ?
C31 C26 Ir1 126.8(4) . . ?
C28 C27 C26 107.7(5) . . ?
C28 C27 C32 126.4(6) . . ?
C26 C27 C32 125.8(6) . . ?
C28 C27 Ir1 70.7(3) . . ?
C26 C27 Ir1 71.0(3) . . ?
C32 C27 Ir1 127.5(4) . . ?
C27 C28 C29 108.1(5) . . ?
C27 C28 C33 125.6(6) . . ?
C29 C28 C33 126.3(6) . . ?
C27 C28 Ir1 70.5(3) . . ?
C29 C28 Ir1 70.3(3) . . ?
C33 C28 Ir1 125.1(4) . . ?
C28 C29 C30 108.4(5) . . ?
C28 C29 C34 127.0(7) . . ?
C30 C29 C34 124.6(7) . . ?
C28 C29 Ir1 70.9(3) . . ?
C30 C29 Ir1 70.5(3) . . ?
C34 C29 Ir1 125.8(5) . . ?
C26 C30 C29 106.8(5) . . ?
C26 C30 C35 126.0(7) . . ?
C29 C30 C35 127.2(7) . . ?
C26 C30 Ir1 71.1(3) . . ?
C29 C30 Ir1 70.0(3) . . ?
C35 C30 Ir1 125.4(5) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ir1 N1 C1 -7.0(3) . . . . ?
C29 Ir1 N1 C1 175.5(3) . . . . ?
C27 Ir1 N1 C1 -113.0(3) . . . . ?
C30 Ir1 N1 C1 -149.8(12) . . . . ?
C28 Ir1 N1 C1 -153.3(3) . . . . ?
C26 Ir1 N1 C1 -84.7(4) . . . . ?
Cl1 Ir1 N1 C1 79.6(3) . . . . ?
N2 Ir1 N1 C2 -159.9(5) . . . . ?
C29 Ir1 N1 C2 22.6(6) . . . . ?
C27 Ir1 N1 C2 94.1(5) . . . . ?
C30 Ir1 N1 C2 57.3(13) . . . . ?
C28 Ir1 N1 C2 53.8(5) . . . . ?
C26 Ir1 N1 C2 122.4(5) . . . . ?
Cl1 Ir1 N1 C2 -73.3(4) . . . . ?
C1 Ir1 N1 C2 -152.9(6) . . . . ?
N1 Ir1 N2 C1 7.1(3) . . . . ?
C29 Ir1 N2 C1 179.4(8) . . . . ?
C27 Ir1 N2 C1 104.8(3) . . . . ?
C30 Ir1 N2 C1 179.9(3) . . . . ?
C28 Ir1 N2 C1 79.6(4) . . . . ?
C26 Ir1 N2 C1 145.0(3) . . . . ?
Cl1 Ir1 N2 C1 -80.6(3) . . . . ?
N1 Ir1 N2 C10 -175.6(6) . . . . ?
C29 Ir1 N2 C10 -3.3(11) . . . . ?
C27 Ir1 N2 C10 -77.8(5) . . . . ?
C30 Ir1 N2 C10 -2.8(6) . . . . ?
C28 Ir1 N2 C10 -103.1(6) . . . . ?
C26 Ir1 N2 C10 -37.7(5) . . . . ?
Cl1 Ir1 N2 C10 96.8(5) . . . . ?
C1 Ir1 N2 C10 177.4(7) . . . . ?
C10 N2 C1 N1 171.9(5) . . . . ?
Ir1 N2 C1 N1 -10.5(4) . . . . ?
C10 N2 C1 N3 -12.0(9) . . . . ?
Ir1 N2 C1 N3 165.6(5) . . . . ?
C10 N2 C1 Ir1 -177.6(6) . . . . ?
C2 N1 C1 N2 165.9(5) . . . . ?
Ir1 N1 C1 N2 10.3(4) . . . . ?
C2 N1 C1 N3 -10.2(8) . . . . ?
Ir1 N1 C1 N3 -165.8(5) . . . . ?
C2 N1 C1 Ir1 155.6(6) . . . . ?
C18 N3 C1 N2 -27.5(9) . . . . ?
C18 N3 C1 N1 147.9(5) . . . . ?
C18 N3 C1 Ir1 60.6(19) . . . . ?
N1 Ir1 C1 N2 -167.9(5) . . . . ?
C29 Ir1 C1 N2 -179.5(6) . . . . ?
C27 Ir1 C1 N2 -89.0(4) . . . . ?
C30 Ir1 C1 N2 -0.3(7) . . . . ?
C28 Ir1 C1 N2 -132.6(4) . . . . ?
C26 Ir1 C1 N2 -44.7(4) . . . . ?
Cl1 Ir1 C1 N2 95.5(3) . . . . ?
N2 Ir1 C1 N1 167.9(5) . . . . ?
C29 Ir1 C1 N1 -11.6(8) . . . . ?
C27 Ir1 C1 N1 78.8(3) . . . . ?
C30 Ir1 C1 N1 167.6(5) . . . . ?
C28 Ir1 C1 N1 35.3(4) . . . . ?
C26 Ir1 C1 N1 123.2(3) . . . . ?
Cl1 Ir1 C1 N1 -96.7(3) . . . . ?
N2 Ir1 C1 N3 -96.6(17) . . . . ?
N1 Ir1 C1 N3 95.5(17) . . . . ?
C29 Ir1 C1 N3 83.9(18) . . . . ?
C27 Ir1 C1 N3 174.3(16) . . . . ?
C30 Ir1 C1 N3 -96.9(17) . . . . ?
C28 Ir1 C1 N3 130.8(16) . . . . ?
C26 Ir1 C1 N3 -141.3(16) . . . . ?
Cl1 Ir1 C1 N3 -1.2(16) . . . . ?
C1 N1 C2 C7 54.4(7) . . . . ?
Ir1 N1 C2 C7 -160.1(4) . . . . ?
C1 N1 C2 C3 -130.8(5) . . . . ?
Ir1 N1 C2 C3 14.7(7) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
N1 C2 C3 C4 -175.1(4) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C2 C3 C4 C8 179.9(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C8 C4 C5 C6 179.5(5) . . . . ?
C4 C5 C6 C7 1.2(8) . . . . ?
C4 C5 C6 C9 179.2(5) . . . . ?
C3 C2 C7 C6 1.9(7) . . . . ?
N1 C2 C7 C6 176.7(4) . . . . ?
C5 C6 C7 C2 -2.5(7) . . . . ?
C9 C6 C7 C2 179.5(5) . . . . ?
C5 C4 C8 F2 -84.1(12) . . . . ?
C3 C4 C8 F2 94.8(12) . . . . ?
C5 C4 C8 F1 146.6(8) . . . . ?
C3 C4 C8 F1 -34.5(10) . . . . ?
C5 C4 C8 F3 39.4(9) . . . . ?
C3 C4 C8 F3 -141.7(7) . . . . ?
C5 C6 C9 F4 -11.1(11) . . . . ?
C7 C6 C9 F4 166.8(9) . . . . ?
C5 C6 C9 F5 114.4(7) . . . . ?
C7 C6 C9 F5 -67.6(8) . . . . ?
C5 C6 C9 F6 -134.4(6) . . . . ?
C7 C6 C9 F6 43.6(8) . . . . ?
C1 N2 C10 C15 142.6(5) . . . . ?
Ir1 N2 C10 C15 -34.0(7) . . . . ?
C1 N2 C10 C11 -39.4(8) . . . . ?
Ir1 N2 C10 C11 144.0(4) . . . . ?
C15 C10 C11 C12 -2.5(7) . . . . ?
N2 C10 C11 C12 179.4(4) . . . . ?
C10 C11 C12 C13 3.1(8) . . . . ?
C10 C11 C12 C16 -178.0(5) . . . . ?
C11 C12 C13 C14 -1.3(9) . . . . ?
C16 C12 C13 C14 179.8(6) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C12 C13 C14 C17 179.6(7) . . . . ?
C13 C14 C15 C10 1.5(9) . . . . ?
C17 C14 C15 C10 -179.2(6) . . . . ?
C11 C10 C15 C14 0.3(8) . . . . ?
N2 C10 C15 C14 178.4(5) . . . . ?
C13 C12 C16 F8 -36.5(12) . . . . ?
C11 C12 C16 F8 144.5(10) . . . . ?
C13 C12 C16 F9 95.5(9) . . . . ?
C11 C12 C16 F9 -83.5(9) . . . . ?
C13 C12 C16 F7 -153.1(7) . . . . ?
C11 C12 C16 F7 28.0(9) . . . . ?
C13 C14 C17 F10 118.6(13) . . . . ?
C15 C14 C17 F10 -60.7(14) . . . . ?
C13 C14 C17 F11 -8.4(13) . . . . ?
C15 C14 C17 F11 172.3(10) . . . . ?
C13 C14 C17 F12 -124.6(11) . . . . ?
C15 C14 C17 F12 56.1(13) . . . . ?
C1 N3 C18 C23 -35.8(8) . . . . ?
C1 N3 C18 C19 143.8(5) . . . . ?
C23 C18 C19 C20 1.1(8) . . . . ?
N3 C18 C19 C20 -178.5(5) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C18 C19 C20 C24 177.9(5) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C24 C20 C21 C22 -178.8(5) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C20 C21 C22 C25 179.9(5) . . . . ?
C19 C18 C23 C22 -1.5(7) . . . . ?
N3 C18 C23 C22 178.2(4) . . . . ?
C21 C22 C23 C18 0.5(7) . . . . ?
C25 C22 C23 C18 -178.6(5) . . . . ?
C21 C20 C24 F14 -172.8(6) . . . . ?
C19 C20 C24 F14 9.5(9) . . . . ?
C21 C20 C24 F13 59.8(8) . . . . ?
C19 C20 C24 F13 -117.9(7) . . . . ?
C21 C20 C24 F15 -56.1(7) . . . . ?
C19 C20 C24 F15 126.2(6) . . . . ?
C21 C22 C25 F18 127.0(7) . . . . ?
C23 C22 C25 F18 -53.8(9) . . . . ?
C21 C22 C25 F16 -106.7(7) . . . . ?
C23 C22 C25 F16 72.4(8) . . . . ?
C21 C22 C25 F17 9.3(8) . . . . ?
C23 C22 C25 F17 -171.5(5) . . . . ?
N2 Ir1 C26 C30 132.4(4) . . . . ?
N1 Ir1 C26 C30 -166.0(3) . . . . ?
C29 Ir1 C26 C30 -38.9(4) . . . . ?
C27 Ir1 C26 C30 -119.9(5) . . . . ?
C28 Ir1 C26 C30 -82.0(4) . . . . ?
Cl1 Ir1 C26 C30 36.2(5) . . . . ?
C1 Ir1 C26 C30 154.1(3) . . . . ?
N2 Ir1 C26 C27 -107.7(3) . . . . ?
N1 Ir1 C26 C27 -46.2(4) . . . . ?
C29 Ir1 C26 C27 81.0(4) . . . . ?
C30 Ir1 C26 C27 119.9(5) . . . . ?
C28 Ir1 C26 C27 37.9(3) . . . . ?
Cl1 Ir1 C26 C27 156.0(3) . . . . ?
C1 Ir1 C26 C27 -86.1(4) . . . . ?
N2 Ir1 C26 C31 10.4(6) . . . . ?
N1 Ir1 C26 C31 72.0(7) . . . . ?
C29 Ir1 C26 C31 -160.9(7) . . . . ?
C27 Ir1 C26 C31 118.1(7) . . . . ?
C30 Ir1 C26 C31 -122.0(8) . . . . ?
C28 Ir1 C26 C31 156.0(7) . . . . ?
Cl1 Ir1 C26 C31 -85.9(6) . . . . ?
C1 Ir1 C26 C31 32.0(7) . . . . ?
C30 C26 C27 C28 -1.8(6) . . . . ?
C31 C26 C27 C28 176.9(5) . . . . ?
Ir1 C26 C27 C28 -61.5(3) . . . . ?
C30 C26 C27 C32 -177.3(6) . . . . ?
C31 C26 C27 C32 1.4(9) . . . . ?
Ir1 C26 C27 C32 123.0(6) . . . . ?
C30 C26 C27 Ir1 59.7(4) . . . . ?
C31 C26 C27 Ir1 -121.6(5) . . . . ?
N2 Ir1 C27 C28 -157.5(3) . . . . ?
N1 Ir1 C27 C28 -92.7(3) . . . . ?
C29 Ir1 C27 C28 37.4(4) . . . . ?
C30 Ir1 C27 C28 81.1(4) . . . . ?
C26 Ir1 C27 C28 117.5(5) . . . . ?
Cl1 Ir1 C27 C28 40.7(7) . . . . ?
C1 Ir1 C27 C28 -124.2(3) . . . . ?
N2 Ir1 C27 C26 85.0(3) . . . . ?
N1 Ir1 C27 C26 149.8(3) . . . . ?
C29 Ir1 C27 C26 -80.1(4) . . . . ?
C30 Ir1 C27 C26 -36.4(4) . . . . ?
C28 Ir1 C27 C26 -117.5(5) . . . . ?
Cl1 Ir1 C27 C26 -76.7(6) . . . . ?
C1 Ir1 C27 C26 118.3(3) . . . . ?
N2 Ir1 C27 C32 -35.9(6) . . . . ?
N1 Ir1 C27 C32 28.9(6) . . . . ?
C29 Ir1 C27 C32 159.0(7) . . . . ?
C30 Ir1 C27 C32 -157.4(7) . . . . ?
C28 Ir1 C27 C32 121.6(7) . . . . ?
C26 Ir1 C27 C32 -121.0(7) . . . . ?
Cl1 Ir1 C27 C32 162.3(5) . . . . ?
C1 Ir1 C27 C32 -2.7(7) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C32 C27 C28 C29 176.6(6) . . . . ?
Ir1 C27 C28 C29 -60.5(4) . . . . ?
C26 C27 C28 C33 -178.5(5) . . . . ?
C32 C27 C28 C33 -3.0(9) . . . . ?
Ir1 C27 C28 C33 119.8(5) . . . . ?
C26 C27 C28 Ir1 61.7(3) . . . . ?
C32 C27 C28 Ir1 -122.8(6) . . . . ?
N2 Ir1 C28 C27 39.2(5) . . . . ?
N1 Ir1 C28 C27 98.7(3) . . . . ?
C29 Ir1 C28 C27 -118.5(5) . . . . ?
C30 Ir1 C28 C27 -80.6(4) . . . . ?
C26 Ir1 C28 C27 -38.0(3) . . . . ?
Cl1 Ir1 C28 C27 -165.9(3) . . . . ?
C1 Ir1 C28 C27 80.9(4) . . . . ?
N2 Ir1 C28 C29 157.7(4) . . . . ?
N1 Ir1 C28 C29 -142.8(4) . . . . ?
C27 Ir1 C28 C29 118.5(5) . . . . ?
C30 Ir1 C28 C29 37.8(4) . . . . ?
C26 Ir1 C28 C29 80.5(4) . . . . ?
Cl1 Ir1 C28 C29 -47.4(4) . . . . ?
C1 Ir1 C28 C29 -160.6(3) . . . . ?
N2 Ir1 C28 C33 -81.2(7) . . . . ?
N1 Ir1 C28 C33 -21.6(7) . . . . ?
C29 Ir1 C28 C33 121.2(8) . . . . ?
C27 Ir1 C28 C33 -120.3(8) . . . . ?
C30 Ir1 C28 C33 159.0(7) . . . . ?
C26 Ir1 C28 C33 -158.4(7) . . . . ?
Cl1 Ir1 C28 C33 73.8(7) . . . . ?
C1 Ir1 C28 C33 -39.4(7) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C33 C28 C29 C30 179.5(5) . . . . ?
Ir1 C28 C29 C30 -60.8(4) . . . . ?
C27 C28 C29 C34 -178.4(6) . . . . ?
C33 C28 C29 C34 1.3(9) . . . . ?
Ir1 C28 C29 C34 121.0(6) . . . . ?
C27 C28 C29 Ir1 60.7(4) . . . . ?
C33 C28 C29 Ir1 -119.7(6) . . . . ?
N2 Ir1 C29 C28 -117.8(8) . . . . ?
N1 Ir1 C29 C28 53.0(4) . . . . ?
C27 Ir1 C29 C28 -37.3(3) . . . . ?
C30 Ir1 C29 C28 -118.5(5) . . . . ?
C26 Ir1 C29 C28 -80.5(4) . . . . ?
Cl1 Ir1 C29 C28 143.7(3) . . . . ?
C1 Ir1 C29 C28 61.0(8) . . . . ?
N2 Ir1 C29 C30 0.6(10) . . . . ?
N1 Ir1 C29 C30 171.5(3) . . . . ?
C27 Ir1 C29 C30 81.1(4) . . . . ?
C28 Ir1 C29 C30 118.5(5) . . . . ?
C26 Ir1 C29 C30 38.0(4) . . . . ?
Cl1 Ir1 C29 C30 -97.9(3) . . . . ?
C1 Ir1 C29 C30 179.5(6) . . . . ?
N2 Ir1 C29 C34 119.8(9) . . . . ?
N1 Ir1 C29 C34 -69.4(8) . . . . ?
C27 Ir1 C29 C34 -159.7(8) . . . . ?
C30 Ir1 C29 C34 119.1(9) . . . . ?
C28 Ir1 C29 C34 -122.4(9) . . . . ?
C26 Ir1 C29 C34 157.1(9) . . . . ?
Cl1 Ir1 C29 C34 21.3(8) . . . . ?
C1 Ir1 C29 C34 -61.3(12) . . . . ?
C27 C26 C30 C29 1.7(6) . . . . ?
C31 C26 C30 C29 -177.0(5) . . . . ?
Ir1 C26 C30 C29 61.3(4) . . . . ?
C27 C26 C30 C35 179.8(6) . . . . ?
C31 C26 C30 C35 1.2(10) . . . . ?
Ir1 C26 C30 C35 -120.6(7) . . . . ?
C27 C26 C30 Ir1 -59.6(4) . . . . ?
C31 C26 C30 Ir1 121.8(6) . . . . ?
C28 C29 C30 C26 -1.0(6) . . . . ?
C34 C29 C30 C26 177.3(6) . . . . ?
Ir1 C29 C30 C26 -62.0(4) . . . . ?
C28 C29 C30 C35 -179.1(6) . . . . ?
C34 C29 C30 C35 -0.8(10) . . . . ?
Ir1 C29 C30 C35 119.9(7) . . . . ?
C28 C29 C30 Ir1 61.0(4) . . . . ?
C34 C29 C30 Ir1 -120.7(6) . . . . ?
N2 Ir1 C30 C26 -63.1(4) . . . . ?
N1 Ir1 C30 C26 75.8(13) . . . . ?
C29 Ir1 C30 C26 116.7(5) . . . . ?
C27 Ir1 C30 C26 36.8(4) . . . . ?
C28 Ir1 C30 C26 79.5(4) . . . . ?
Cl1 Ir1 C30 C26 -154.6(3) . . . . ?
C1 Ir1 C30 C26 -62.9(7) . . . . ?
N2 Ir1 C30 C29 -179.8(3) . . . . ?
N1 Ir1 C30 C29 -41.0(14) . . . . ?
C27 Ir1 C30 C29 -79.9(4) . . . . ?
C28 Ir1 C30 C29 -37.2(4) . . . . ?
C26 Ir1 C30 C29 -116.7(5) . . . . ?
Cl1 Ir1 C30 C29 88.7(3) . . . . ?
C1 Ir1 C30 C29 -179.6(4) . . . . ?
N2 Ir1 C30 C35 58.2(8) . . . . ?
N1 Ir1 C30 C35 -163.0(10) . . . . ?
C29 Ir1 C30 C35 -122.0(9) . . . . ?
C27 Ir1 C30 C35 158.1(8) . . . . ?
C28 Ir1 C30 C35 -159.2(8) . . . . ?
C26 Ir1 C30 C35 121.3(9) . . . . ?
Cl1 Ir1 C30 C35 -33.3(7) . . . . ?
C1 Ir1 C30 C35 58.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.108
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1i
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1s4
_database_code_depnum_ccdc_archive 'CCDC 1538616'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 Cl F3 N3 Rh'
_chemical_formula_sum            'C29 H27 Cl F3 N3 Rh'
_chemical_formula_weight         612.90

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   12.0199(5)
_cell_length_b                   8.5450(3)
_cell_length_c                   26.4401(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.963(4)
_cell_angle_gamma                90.00
_cell_volume                     2656.68(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8429
_cell_measurement_theta_min      2.9408
_cell_measurement_theta_max      29.2379

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23096
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5419
_reflns_number_gt                5048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0613P)²+6.3002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5419
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 1.3605(3) 0.1444(4) 0.80378(12) 0.0565(7) Uiso 0.75 1 d P . .
F2' F 1.4648(8) 0.4172(10) 0.9579(4) 0.057(2) Uiso 0.25 1 d P . .
Rh1 Rh 1.182338(17) 0.29228(2) 0.935513(8) 0.02512(9) Uani 1 1 d . . .
Cl1 Cl 1.20288(8) 0.56824(9) 0.95037(3) 0.0422(2) Uani 1 1 d . . .
N1 N 1.10329(19) 0.3500(3) 0.85519(9) 0.0273(5) Uani 1 1 d . . .
N2 N 1.2864(2) 0.3166(3) 0.88199(9) 0.0300(5) Uani 1 1 d . . .
N3 N 1.2248(2) 0.4278(3) 0.79815(9) 0.0328(6) Uani 1 1 d . . .
H3 H 1.1785 0.4041 0.7698 0.039 Uiso 1 1 calc R . .
F1 F 0.88759(16) 0.2313(2) 0.83433(9) 0.0469(5) Uani 1 1 d . . .
F3 F 1.3304(2) 0.4166(3) 0.71646(9) 0.0637(6) Uani 1 1 d . . .
C1 C 1.2057(2) 0.3664(3) 0.84365(10) 0.0269(6) Uani 1 1 d . . .
C2 C 1.0111(2) 0.4457(3) 0.83300(10) 0.0282(6) Uani 1 1 d . . .
C3 C 0.9013(2) 0.3845(4) 0.82390(12) 0.0336(6) Uani 1 1 d . . .
C4 C 0.8058(3) 0.4706(5) 0.80396(14) 0.0483(9) Uani 1 1 d . . .
H4 H 0.7342 0.4249 0.7988 0.058 Uiso 1 1 calc R . .
C5 C 0.8175(3) 0.6245(5) 0.79184(16) 0.0562(10) Uani 1 1 d . . .
H5 H 0.7537 0.6844 0.7783 0.067 Uiso 1 1 calc R . .
C6 C 0.9245(3) 0.6904(4) 0.79975(16) 0.0524(9) Uani 1 1 d . . .
H6 H 0.9326 0.7945 0.7908 0.063 Uiso 1 1 calc R . .
C7 C 1.0198(3) 0.6035(4) 0.82077(13) 0.0394(7) Uani 1 1 d . . .
H7 H 1.0909 0.6510 0.8269 0.047 Uiso 1 1 calc R . .
C8 C 1.4004(2) 0.2874(3) 0.88117(12) 0.0309(6) Uani 1 1 d . . .
C9 C 1.4355(3) 0.2024(4) 0.84274(14) 0.0402(7) Uani 1 1 d . . .
C10 C 1.5484(3) 0.1706(5) 0.84363(18) 0.0584(10) Uani 1 1 d . . .
H10 H 1.5691 0.1141 0.8170 0.070 Uiso 1 1 calc R . .
C11 C 1.6297(3) 0.2234(6) 0.8844(2) 0.0672(13) Uani 1 1 d . . .
H11 H 1.7061 0.2034 0.8852 0.081 Uiso 1 1 calc R . .
C12 C 1.5990(3) 0.3053(5) 0.92384(18) 0.0623(12) Uani 1 1 d . . .
H12 H 1.6544 0.3387 0.9517 0.075 Uiso 1 1 calc R . .
C13 C 1.4846(3) 0.3390(5) 0.92227(14) 0.0446(8) Uani 1 1 d . . .
C14 C 1.3167(2) 0.5276(3) 0.79585(11) 0.0298(6) Uani 1 1 d . . .
C15 C 1.3688(3) 0.5221(4) 0.75408(12) 0.0378(7) Uani 1 1 d . . .
C16 C 1.4575(3) 0.6186(5) 0.74961(15) 0.0496(9) Uani 1 1 d . . .
H16 H 1.4913 0.6117 0.7211 0.060 Uiso 1 1 calc R . .
C17 C 1.4955(3) 0.7262(5) 0.78829(17) 0.0525(10) Uani 1 1 d . . .
H17 H 1.5559 0.7920 0.7861 0.063 Uiso 1 1 calc R . .
C18 C 1.4441(3) 0.7365(5) 0.83026(15) 0.0485(9) Uani 1 1 d . . .
H18 H 1.4690 0.8104 0.8559 0.058 Uiso 1 1 calc R . .
C19 C 1.3553(3) 0.6364(4) 0.83415(12) 0.0393(7) Uani 1 1 d . . .
H19 H 1.3216 0.6427 0.8627 0.047 Uiso 1 1 calc R . .
C20 C 1.1439(3) 0.2402(4) 1.01065(12) 0.0349(7) Uani 1 1 d . . .
C21 C 1.2532(3) 0.1796(4) 1.00697(13) 0.0392(7) Uani 1 1 d . . .
C22 C 1.2367(3) 0.0667(4) 0.96559(13) 0.0369(7) Uani 1 1 d . . .
C23 C 1.1189(3) 0.0627(3) 0.94272(11) 0.0328(6) Uani 1 1 d . . .
C24 C 1.0603(3) 0.1700(3) 0.97061(11) 0.0308(6) Uani 1 1 d . . .
C25 C 1.1221(4) 0.3566(5) 1.04958(13) 0.0499(9) Uani 1 1 d . . .
H25A H 1.1928 0.3847 1.0720 0.075 Uiso 1 1 calc R . .
H25B H 1.0722 0.3117 1.0696 0.075 Uiso 1 1 calc R . .
H25C H 1.0875 0.4484 1.0321 0.075 Uiso 1 1 calc R . .
C26 C 1.3624(4) 0.2157(5) 1.04364(17) 0.0629(12) Uani 1 1 d . . .
H26A H 1.4236 0.1614 1.0330 0.094 Uiso 1 1 calc R . .
H26B H 1.3575 0.1825 1.0778 0.094 Uiso 1 1 calc R . .
H26C H 1.3762 0.3263 1.0437 0.094 Uiso 1 1 calc R . .
C27 C 1.3273(3) -0.0295(5) 0.94959(18) 0.0585(10) Uani 1 1 d . . .
H27A H 1.3997 -0.0046 0.9712 0.088 Uiso 1 1 calc R . .
H27B H 1.3293 -0.0071 0.9142 0.088 Uiso 1 1 calc R . .
H27C H 1.3112 -0.1385 0.9531 0.088 Uiso 1 1 calc R . .
C28 C 1.0642(3) -0.0418(4) 0.89963(13) 0.0445(8) Uani 1 1 d . . .
H28A H 0.9839 -0.0218 0.8912 0.067 Uiso 1 1 calc R . .
H28B H 1.0773 -0.1490 0.9100 0.067 Uiso 1 1 calc R . .
H28C H 1.0961 -0.0219 0.8698 0.067 Uiso 1 1 calc R . .
C29 C 0.9355(3) 0.1981(4) 0.96036(14) 0.0409(7) Uani 1 1 d . . .
H29A H 0.8990 0.1364 0.9313 0.061 Uiso 1 1 calc R . .
H29B H 0.9205 0.3070 0.9530 0.061 Uiso 1 1 calc R . .
H29C H 0.9064 0.1691 0.9902 0.061 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
F2 C9 1.317(5) . ?
F2' C13 1.217(10) . ?
Rh1 N2 2.085(2) . ?
Rh1 C23 2.128(3) . ?
Rh1 C21 2.134(3) . ?
Rh1 C22 2.135(3) . ?
Rh1 C24 2.161(3) . ?
Rh1 C20 2.177(3) . ?
Rh1 N1 2.195(2) . ?
Rh1 Cl1 2.3949(8) . ?
Rh1 C1 2.581(3) . ?
N1 C1 1.335(3) . ?
N1 C2 1.404(4) . ?
N2 C1 1.320(4) . ?
N2 C8 1.397(4) . ?
N3 C1 1.375(4) . ?
N3 C14 1.406(4) . ?
N3 H3 0.8600 . ?
F1 C3 1.355(4) . ?
F3 C15 1.351(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.373(5) . ?
C4 C5 1.368(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.384(5) . ?
C8 C13 1.394(4) . ?
C9 C10 1.380(5) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C14 C15 1.379(4) . ?
C14 C19 1.383(4) . ?
C15 C16 1.371(5) . ?
C16 C17 1.381(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.431(4) . ?
C20 C21 1.434(5) . ?
C20 C25 1.493(5) . ?
C21 C22 1.441(5) . ?
C21 C26 1.493(5) . ?
C22 C23 1.420(5) . ?
C22 C27 1.494(5) . ?
C23 C24 1.447(4) . ?
C23 C28 1.489(4) . ?
C24 C29 1.488(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 C23 115.44(11) . . ?
N2 Rh1 C21 117.42(12) . . ?
C23 Rh1 C21 65.76(12) . . ?
N2 Rh1 C22 99.37(11) . . ?
C23 Rh1 C22 38.91(12) . . ?
C21 Rh1 C22 39.46(13) . . ?
N2 Rh1 C24 153.66(11) . . ?
C23 Rh1 C24 39.44(12) . . ?
C21 Rh1 C24 65.38(12) . . ?
C22 Rh1 C24 65.53(12) . . ?
N2 Rh1 C20 155.62(11) . . ?
C23 Rh1 C20 65.29(12) . . ?
C21 Rh1 C20 38.85(13) . . ?
C22 Rh1 C20 65.29(12) . . ?
C24 Rh1 C20 38.53(12) . . ?
N2 Rh1 N1 61.39(9) . . ?
C23 Rh1 N1 101.68(10) . . ?
C21 Rh1 N1 166.17(12) . . ?
C22 Rh1 N1 126.92(11) . . ?
C24 Rh1 N1 109.15(10) . . ?
C20 Rh1 N1 142.89(11) . . ?
N2 Rh1 Cl1 87.54(7) . . ?
C23 Rh1 Cl1 156.90(9) . . ?
C21 Rh1 Cl1 106.87(10) . . ?
C22 Rh1 Cl1 144.55(9) . . ?
C24 Rh1 Cl1 117.51(8) . . ?
C20 Rh1 Cl1 94.92(9) . . ?
N1 Rh1 Cl1 86.94(7) . . ?
N2 Rh1 C1 30.57(9) . . ?
C23 Rh1 C1 114.92(10) . . ?
C21 Rh1 C1 147.40(12) . . ?
C22 Rh1 C1 119.17(11) . . ?
C24 Rh1 C1 137.62(10) . . ?
C20 Rh1 C1 173.71(11) . . ?
N1 Rh1 C1 31.16(8) . . ?
Cl1 Rh1 C1 83.41(7) . . ?
C1 N1 C2 121.9(2) . . ?
C1 N1 Rh1 90.58(16) . . ?
C2 N1 Rh1 132.91(18) . . ?
C1 N2 C8 127.8(3) . . ?
C1 N2 Rh1 95.99(17) . . ?
C8 N2 Rh1 136.1(2) . . ?
C1 N3 C14 123.0(2) . . ?
C1 N3 H3 118.5 . . ?
C14 N3 H3 118.5 . . ?
N2 C1 N1 110.9(2) . . ?
N2 C1 N3 124.4(3) . . ?
N1 C1 N3 124.7(3) . . ?
N2 C1 Rh1 53.44(14) . . ?
N1 C1 Rh1 58.27(14) . . ?
N3 C1 Rh1 171.0(2) . . ?
C3 C2 C7 115.9(3) . . ?
C3 C2 N1 119.4(3) . . ?
C7 C2 N1 124.7(3) . . ?
F1 C3 C4 117.9(3) . . ?
F1 C3 C2 118.6(3) . . ?
C4 C3 C2 123.5(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 117.1(3) . . ?
C9 C8 N2 123.7(3) . . ?
C13 C8 N2 119.1(3) . . ?
F2 C9 C10 116.8(4) . . ?
F2 C9 C8 120.6(3) . . ?
C10 C9 C8 122.6(3) . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
F2' C13 C8 123.3(5) . . ?
F2' C13 C12 116.1(5) . . ?
C8 C13 C12 120.6(4) . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 N3 120.3(3) . . ?
C19 C14 N3 121.6(3) . . ?
F3 C15 C16 119.4(3) . . ?
F3 C15 C14 118.0(3) . . ?
C16 C15 C14 122.6(3) . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.4(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C24 C20 C21 108.1(3) . . ?
C24 C20 C25 126.4(3) . . ?
C21 C20 C25 125.5(3) . . ?
C24 C20 Rh1 70.12(16) . . ?
C21 C20 Rh1 68.96(17) . . ?
C25 C20 Rh1 126.4(2) . . ?
C20 C21 C22 108.0(3) . . ?
C20 C21 C26 125.2(3) . . ?
C22 C21 C26 126.5(3) . . ?
C20 C21 Rh1 72.19(17) . . ?
C22 C21 Rh1 70.32(17) . . ?
C26 C21 Rh1 128.1(3) . . ?
C23 C22 C21 107.9(3) . . ?
C23 C22 C27 126.0(3) . . ?
C21 C22 C27 126.1(3) . . ?
C23 C22 Rh1 70.25(17) . . ?
C21 C22 Rh1 70.22(17) . . ?
C27 C22 Rh1 125.1(2) . . ?
C22 C23 C24 108.4(3) . . ?
C22 C23 C28 125.7(3) . . ?
C24 C23 C28 125.8(3) . . ?
C22 C23 Rh1 70.84(17) . . ?
C24 C23 Rh1 71.51(16) . . ?
C28 C23 Rh1 126.4(2) . . ?
C20 C24 C23 107.6(3) . . ?
C20 C24 C29 126.4(3) . . ?
C23 C24 C29 126.0(3) . . ?
C20 C24 Rh1 71.36(16) . . ?
C23 C24 Rh1 69.05(16) . . ?
C29 C24 Rh1 126.3(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Rh1 N1 C1 -6.55(16) . . . . ?
C23 Rh1 N1 C1 -119.32(18) . . . . ?
C21 Rh1 N1 C1 -95.3(5) . . . . ?
C22 Rh1 N1 C1 -86.3(2) . . . . ?
C24 Rh1 N1 C1 -159.59(17) . . . . ?
C20 Rh1 N1 C1 176.42(18) . . . . ?
Cl1 Rh1 N1 C1 82.31(16) . . . . ?
N2 Rh1 N1 C2 -143.5(3) . . . . ?
C23 Rh1 N1 C2 103.7(3) . . . . ?
C21 Rh1 N1 C2 127.7(5) . . . . ?
C22 Rh1 N1 C2 136.7(3) . . . . ?
C24 Rh1 N1 C2 63.4(3) . . . . ?
C20 Rh1 N1 C2 39.4(3) . . . . ?
Cl1 Rh1 N1 C2 -54.7(3) . . . . ?
C1 Rh1 N1 C2 -137.0(3) . . . . ?
C23 Rh1 N2 C1 96.4(2) . . . . ?
C21 Rh1 N2 C1 171.05(18) . . . . ?
C22 Rh1 N2 C1 133.79(19) . . . . ?
C24 Rh1 N2 C1 81.6(3) . . . . ?
C20 Rh1 N2 C1 -177.7(2) . . . . ?
N1 Rh1 N2 C1 6.67(17) . . . . ?
Cl1 Rh1 N2 C1 -81.19(17) . . . . ?
C23 Rh1 N2 C8 -80.6(3) . . . . ?
C21 Rh1 N2 C8 -6.0(3) . . . . ?
C22 Rh1 N2 C8 -43.2(3) . . . . ?
C24 Rh1 N2 C8 -95.4(4) . . . . ?
C20 Rh1 N2 C8 5.3(5) . . . . ?
N1 Rh1 N2 C8 -170.3(3) . . . . ?
Cl1 Rh1 N2 C8 101.8(3) . . . . ?
C1 Rh1 N2 C8 -177.0(4) . . . . ?
C8 N2 C1 N1 167.1(3) . . . . ?
Rh1 N2 C1 N1 -10.3(3) . . . . ?
C8 N2 C1 N3 -13.4(5) . . . . ?
Rh1 N2 C1 N3 169.2(3) . . . . ?
C8 N2 C1 Rh1 177.4(4) . . . . ?
C2 N1 C1 N2 153.7(3) . . . . ?
Rh1 N1 C1 N2 9.8(2) . . . . ?
C2 N1 C1 N3 -25.8(4) . . . . ?
Rh1 N1 C1 N3 -169.8(3) . . . . ?
C2 N1 C1 Rh1 144.0(3) . . . . ?
C14 N3 C1 N2 -38.9(4) . . . . ?
C14 N3 C1 N1 140.5(3) . . . . ?
C14 N3 C1 Rh1 34.2(15) . . . . ?
C23 Rh1 C1 N2 -98.3(2) . . . . ?
C21 Rh1 C1 N2 -14.8(3) . . . . ?
C22 Rh1 C1 N2 -54.7(2) . . . . ?
C24 Rh1 C1 N2 -139.4(2) . . . . ?
C20 Rh1 C1 N2 171.2(9) . . . . ?
N1 Rh1 C1 N2 -168.6(3) . . . . ?
Cl1 Rh1 C1 N2 96.35(18) . . . . ?
N2 Rh1 C1 N1 168.6(3) . . . . ?
C23 Rh1 C1 N1 70.3(2) . . . . ?
C21 Rh1 C1 N1 153.8(2) . . . . ?
C22 Rh1 C1 N1 113.99(19) . . . . ?
C24 Rh1 C1 N1 29.3(2) . . . . ?
C20 Rh1 C1 N1 -20.1(10) . . . . ?
Cl1 Rh1 C1 N1 -95.01(17) . . . . ?
N2 Rh1 C1 N3 -79.5(13) . . . . ?
C23 Rh1 C1 N3 -177.8(13) . . . . ?
C21 Rh1 C1 N3 -94.3(13) . . . . ?
C22 Rh1 C1 N3 -134.1(13) . . . . ?
C24 Rh1 C1 N3 141.2(13) . . . . ?
C20 Rh1 C1 N3 91.8(16) . . . . ?
N1 Rh1 C1 N3 111.9(14) . . . . ?
Cl1 Rh1 C1 N3 16.9(13) . . . . ?
C1 N1 C2 C3 147.7(3) . . . . ?
Rh1 N1 C2 C3 -85.8(3) . . . . ?
C1 N1 C2 C7 -35.0(4) . . . . ?
Rh1 N1 C2 C7 91.5(3) . . . . ?
C7 C2 C3 F1 179.1(3) . . . . ?
N1 C2 C3 F1 -3.4(4) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
N1 C2 C3 C4 177.8(3) . . . . ?
F1 C3 C4 C5 -178.3(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 C2 2.1(6) . . . . ?
C3 C2 C7 C6 -1.6(5) . . . . ?
N1 C2 C7 C6 -178.9(3) . . . . ?
C1 N2 C8 C9 -47.2(5) . . . . ?
Rh1 N2 C8 C9 129.1(3) . . . . ?
C1 N2 C8 C13 136.2(3) . . . . ?
Rh1 N2 C8 C13 -47.6(4) . . . . ?
C13 C8 C9 F2 177.2(3) . . . . ?
N2 C8 C9 F2 0.5(5) . . . . ?
C13 C8 C9 C10 -1.0(5) . . . . ?
N2 C8 C9 C10 -177.8(3) . . . . ?
F2 C9 C10 C11 -177.6(4) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 C11 C12 C13 -1.5(7) . . . . ?
C9 C8 C13 F2' 178.5(6) . . . . ?
N2 C8 C13 F2' -4.6(7) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
N2 C8 C13 C12 177.0(3) . . . . ?
C11 C12 C13 F2' -177.4(6) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C1 N3 C14 C15 145.8(3) . . . . ?
C1 N3 C14 C19 -36.0(4) . . . . ?
C19 C14 C15 F3 -179.5(3) . . . . ?
N3 C14 C15 F3 -1.2(4) . . . . ?
C19 C14 C15 C16 0.7(5) . . . . ?
N3 C14 C15 C16 178.9(3) . . . . ?
F3 C15 C16 C17 179.7(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C15 C14 C19 C18 0.0(5) . . . . ?
N3 C14 C19 C18 -178.2(3) . . . . ?
C17 C18 C19 C14 -0.9(5) . . . . ?
N2 Rh1 C20 C24 -135.6(3) . . . . ?
C23 Rh1 C20 C24 -38.11(18) . . . . ?
C21 Rh1 C20 C24 -119.5(3) . . . . ?
C22 Rh1 C20 C24 -81.1(2) . . . . ?
N1 Rh1 C20 C24 38.1(3) . . . . ?
Cl1 Rh1 C20 C24 129.51(17) . . . . ?
C1 Rh1 C20 C24 55.2(10) . . . . ?
N2 Rh1 C20 C21 -16.0(4) . . . . ?
C23 Rh1 C20 C21 81.4(2) . . . . ?
C22 Rh1 C20 C21 38.41(19) . . . . ?
C24 Rh1 C20 C21 119.5(3) . . . . ?
N1 Rh1 C20 C21 157.62(19) . . . . ?
Cl1 Rh1 C20 C21 -110.95(18) . . . . ?
C1 Rh1 C20 C21 174.8(9) . . . . ?
N2 Rh1 C20 C25 103.3(4) . . . . ?
C23 Rh1 C20 C25 -159.2(3) . . . . ?
C21 Rh1 C20 C25 119.3(4) . . . . ?
C22 Rh1 C20 C25 157.7(3) . . . . ?
C24 Rh1 C20 C25 -121.1(4) . . . . ?
N1 Rh1 C20 C25 -83.1(3) . . . . ?
Cl1 Rh1 C20 C25 8.4(3) . . . . ?
C1 Rh1 C20 C25 -65.9(11) . . . . ?
C24 C20 C21 C22 -2.2(3) . . . . ?
C25 C20 C21 C22 178.0(3) . . . . ?
Rh1 C20 C21 C22 -61.6(2) . . . . ?
C24 C20 C21 C26 -176.1(3) . . . . ?
C25 C20 C21 C26 4.1(5) . . . . ?
Rh1 C20 C21 C26 124.6(3) . . . . ?
C24 C20 C21 Rh1 59.4(2) . . . . ?
C25 C20 C21 Rh1 -120.5(3) . . . . ?
N2 Rh1 C21 C20 172.62(17) . . . . ?
C23 Rh1 C21 C20 -80.1(2) . . . . ?
C22 Rh1 C21 C20 -117.4(3) . . . . ?
C24 Rh1 C21 C20 -36.59(18) . . . . ?
N1 Rh1 C21 C20 -106.0(5) . . . . ?
Cl1 Rh1 C21 C20 76.49(18) . . . . ?
C1 Rh1 C21 C20 -178.94(18) . . . . ?
N2 Rh1 C21 C22 -70.0(2) . . . . ?
C23 Rh1 C21 C22 37.27(19) . . . . ?
C24 Rh1 C21 C22 80.8(2) . . . . ?
C20 Rh1 C21 C22 117.4(3) . . . . ?
N1 Rh1 C21 C22 11.4(6) . . . . ?
Cl1 Rh1 C21 C22 -166.15(16) . . . . ?
C1 Rh1 C21 C22 -61.6(3) . . . . ?
N2 Rh1 C21 C26 51.5(4) . . . . ?
C23 Rh1 C21 C26 158.8(4) . . . . ?
C22 Rh1 C21 C26 121.5(4) . . . . ?
C24 Rh1 C21 C26 -157.7(4) . . . . ?
C20 Rh1 C21 C26 -121.1(4) . . . . ?
N1 Rh1 C21 C26 132.9(4) . . . . ?
Cl1 Rh1 C21 C26 -44.6(4) . . . . ?
C1 Rh1 C21 C26 60.0(5) . . . . ?
C20 C21 C22 C23 2.3(3) . . . . ?
C26 C21 C22 C23 176.1(3) . . . . ?
Rh1 C21 C22 C23 -60.4(2) . . . . ?
C20 C21 C22 C27 -177.6(3) . . . . ?
C26 C21 C22 C27 -3.8(5) . . . . ?
Rh1 C21 C22 C27 119.7(3) . . . . ?
C20 C21 C22 Rh1 62.8(2) . . . . ?
C26 C21 C22 Rh1 -123.5(4) . . . . ?
N2 Rh1 C22 C23 -119.27(18) . . . . ?
C21 Rh1 C22 C23 118.5(3) . . . . ?
C24 Rh1 C22 C23 38.09(18) . . . . ?
C20 Rh1 C22 C23 80.63(19) . . . . ?
N1 Rh1 C22 C23 -58.2(2) . . . . ?
Cl1 Rh1 C22 C23 141.72(16) . . . . ?
C1 Rh1 C22 C23 -94.40(19) . . . . ?
N2 Rh1 C22 C21 122.28(19) . . . . ?
C23 Rh1 C22 C21 -118.5(3) . . . . ?
C24 Rh1 C22 C21 -80.4(2) . . . . ?
C20 Rh1 C22 C21 -37.82(19) . . . . ?
N1 Rh1 C22 C21 -176.61(17) . . . . ?
Cl1 Rh1 C22 C21 23.3(3) . . . . ?
C1 Rh1 C22 C21 147.14(18) . . . . ?
N2 Rh1 C22 C27 1.4(3) . . . . ?
C23 Rh1 C22 C27 120.7(4) . . . . ?
C21 Rh1 C22 C27 -120.8(4) . . . . ?
C24 Rh1 C22 C27 158.8(4) . . . . ?
C20 Rh1 C22 C27 -158.7(4) . . . . ?
N1 Rh1 C22 C27 62.5(4) . . . . ?
Cl1 Rh1 C22 C27 -97.6(3) . . . . ?
C1 Rh1 C22 C27 26.3(4) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C27 C22 C23 C24 178.3(3) . . . . ?
Rh1 C22 C23 C24 -62.02(19) . . . . ?
C21 C22 C23 C28 -178.0(3) . . . . ?
C27 C22 C23 C28 1.9(5) . . . . ?
Rh1 C22 C23 C28 121.6(3) . . . . ?
C21 C22 C23 Rh1 60.4(2) . . . . ?
C27 C22 C23 Rh1 -119.7(3) . . . . ?
N2 Rh1 C23 C22 72.4(2) . . . . ?
C21 Rh1 C23 C22 -37.79(19) . . . . ?
C24 Rh1 C23 C22 -117.9(3) . . . . ?
C20 Rh1 C23 C22 -80.7(2) . . . . ?
N1 Rh1 C23 C22 136.10(18) . . . . ?
Cl1 Rh1 C23 C22 -113.7(2) . . . . ?
C1 Rh1 C23 C22 106.27(18) . . . . ?
N2 Rh1 C23 C24 -169.71(16) . . . . ?
C21 Rh1 C23 C24 80.10(19) . . . . ?
C22 Rh1 C23 C24 117.9(3) . . . . ?
C20 Rh1 C23 C24 37.24(18) . . . . ?
N1 Rh1 C23 C24 -106.01(17) . . . . ?
Cl1 Rh1 C23 C24 4.2(3) . . . . ?
C1 Rh1 C23 C24 -135.84(16) . . . . ?
N2 Rh1 C23 C28 -48.3(3) . . . . ?
C21 Rh1 C23 C28 -158.5(3) . . . . ?
C22 Rh1 C23 C28 -120.7(4) . . . . ?
C24 Rh1 C23 C28 121.4(4) . . . . ?
C20 Rh1 C23 C28 158.6(3) . . . . ?
N1 Rh1 C23 C28 15.4(3) . . . . ?
Cl1 Rh1 C23 C28 125.6(3) . . . . ?
C1 Rh1 C23 C28 -14.5(3) . . . . ?
C21 C20 C24 C23 1.2(3) . . . . ?
C25 C20 C24 C23 -179.0(3) . . . . ?
Rh1 C20 C24 C23 59.83(19) . . . . ?
C21 C20 C24 C29 179.5(3) . . . . ?
C25 C20 C24 C29 -0.7(5) . . . . ?
Rh1 C20 C24 C29 -121.9(3) . . . . ?
C21 C20 C24 Rh1 -58.7(2) . . . . ?
C25 C20 C24 Rh1 121.2(3) . . . . ?
C22 C23 C24 C20 0.3(3) . . . . ?
C28 C23 C24 C20 176.6(3) . . . . ?
Rh1 C23 C24 C20 -61.3(2) . . . . ?
C22 C23 C24 C29 -178.0(3) . . . . ?
C28 C23 C24 C29 -1.7(5) . . . . ?
Rh1 C23 C24 C29 120.4(3) . . . . ?
C22 C23 C24 Rh1 61.6(2) . . . . ?
C28 C23 C24 Rh1 -122.1(3) . . . . ?
N2 Rh1 C24 C20 139.4(2) . . . . ?
C23 Rh1 C24 C20 118.1(3) . . . . ?
C21 Rh1 C24 C20 36.89(19) . . . . ?
C22 Rh1 C24 C20 80.5(2) . . . . ?
N1 Rh1 C24 C20 -156.80(17) . . . . ?
Cl1 Rh1 C24 C20 -60.07(19) . . . . ?
C1 Rh1 C24 C20 -172.33(17) . . . . ?
N2 Rh1 C24 C23 21.3(3) . . . . ?
C21 Rh1 C24 C23 -81.2(2) . . . . ?
C22 Rh1 C24 C23 -37.58(18) . . . . ?
C20 Rh1 C24 C23 -118.1(3) . . . . ?
N1 Rh1 C24 C23 85.15(18) . . . . ?
Cl1 Rh1 C24 C23 -178.13(14) . . . . ?
C1 Rh1 C24 C23 69.6(2) . . . . ?
N2 Rh1 C24 C29 -98.7(3) . . . . ?
C23 Rh1 C24 C29 -120.0(3) . . . . ?
C21 Rh1 C24 C29 158.8(3) . . . . ?
C22 Rh1 C24 C29 -157.6(3) . . . . ?
C20 Rh1 C24 C29 122.0(4) . . . . ?
N1 Rh1 C24 C29 -34.9(3) . . . . ?
Cl1 Rh1 C24 C29 61.9(3) . . . . ?
C1 Rh1 C24 C29 -50.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1h
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1r3
_database_code_depnum_ccdc_archive 'CCDC 1538615'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 Cl4 N3 Rh'
_chemical_formula_sum            'C29 H28 Cl4 N3 Rh'
_chemical_formula_weight         663.25

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C1c1

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

_cell_length_a                   8.4625(5)
_cell_length_b                   23.7259(13)
_cell_length_c                   15.4211(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.977(6)
_cell_angle_gamma                90.00
_cell_volume                     2976.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7474
_cell_measurement_theta_min      3.4380
_cell_measurement_theta_max      28.2460

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.8319
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19984
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6076
_reflns_number_gt                5758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0490P)²+1.9078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         6076
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.473547(19) 0.036285(10) 0.729539(17) 0.03971(8) Uani 1 1 d . . .
N1 N 0.4011(4) -0.04062(12) 0.6610(2) 0.0466(7) Uani 1 1 d . . .
N2 N 0.3319(5) 0.03898(13) 0.5926(3) 0.0429(9) Uani 1 1 d . . .
N3 N 0.2047(5) -0.04237(14) 0.5154(2) 0.0540(8) Uani 1 1 d . . .
H3 H 0.1988 -0.0294 0.4626 0.065 Uiso 1 1 calc R . .
Cl1 Cl 0.5384(2) -0.28215(5) 0.73873(11) 0.0880(4) Uani 1 1 d . . .
Cl2 Cl -0.0938(2) 0.20353(6) 0.35056(14) 0.1057(5) Uani 1 1 d . . .
Cl3 Cl -0.1931(2) -0.24357(7) 0.53028(14) 0.1043(5) Uani 1 1 d . . .
Cl4 Cl 0.22808(13) 0.03150(5) 0.78138(8) 0.0609(3) Uani 1 1 d . . .
C1 C 0.3104(4) -0.01568(16) 0.5869(2) 0.0430(8) Uani 1 1 d . . .
C2 C 0.4323(4) -0.09732(16) 0.6772(3) 0.0423(8) Uani 1 1 d . . .
C3 C 0.4488(6) -0.11913(19) 0.7634(3) 0.0566(10) Uani 1 1 d . . .
H3A H 0.4398 -0.0951 0.8094 0.068 Uiso 1 1 calc R . .
C4 C 0.4784(6) -0.17609(19) 0.7818(3) 0.0625(11) Uani 1 1 d . . .
H4 H 0.4871 -0.1901 0.8392 0.075 Uiso 1 1 calc R . .
C5 C 0.4944(6) -0.21081(16) 0.7155(3) 0.0544(11) Uani 1 1 d . . .
C6 C 0.4807(6) -0.19095(18) 0.6310(3) 0.0627(11) Uani 1 1 d . . .
H6 H 0.4920 -0.2156 0.5862 0.075 Uiso 1 1 calc R . .
C7 C 0.4508(6) -0.13558(18) 0.6115(3) 0.0586(10) Uani 1 1 d . . .
H7 H 0.4424 -0.1228 0.5534 0.070 Uiso 1 1 calc R . .
C8 C 0.2303(4) 0.07842(15) 0.5351(2) 0.0432(8) Uani 1 1 d . . .
C9 C 0.2325(6) 0.08350(19) 0.4466(3) 0.0570(10) Uani 1 1 d . . .
H9 H 0.3018 0.0603 0.4250 0.068 Uiso 1 1 calc R . .
C10 C 0.1345(6) 0.12224(19) 0.3888(3) 0.0634(11) Uani 1 1 d . . .
H10 H 0.1382 0.1257 0.3293 0.076 Uiso 1 1 calc R . .
C11 C 0.0321(5) 0.15529(18) 0.4221(3) 0.0604(12) Uani 1 1 d . . .
C12 C 0.0287(6) 0.1521(2) 0.5083(4) 0.0648(13) Uani 1 1 d . . .
H12 H -0.0409 0.1756 0.5293 0.078 Uiso 1 1 calc R . .
C13 C 0.1300(5) 0.11353(17) 0.5669(3) 0.0538(9) Uani 1 1 d . . .
H13 H 0.1293 0.1117 0.6270 0.065 Uiso 1 1 calc R . .
C14 C 0.1053(5) -0.08871(16) 0.5200(3) 0.0477(8) Uani 1 1 d . . .
C15 C 0.0573(5) -0.10110(18) 0.5963(3) 0.0550(9) Uani 1 1 d . . .
H15 H 0.0883 -0.0775 0.6462 0.066 Uiso 1 1 calc R . .
C16 C -0.0365(5) -0.1483(2) 0.5992(3) 0.0664(12) Uani 1 1 d . . .
H16 H -0.0676 -0.1567 0.6510 0.080 Uiso 1 1 calc R . .
C17 C -0.0827(6) -0.1822(2) 0.5263(4) 0.0663(13) Uani 1 1 d . . .
C18 C -0.0418(7) -0.1698(2) 0.4479(4) 0.0706(14) Uani 1 1 d . . .
H18 H -0.0788 -0.1926 0.3973 0.085 Uiso 1 1 calc R . .
C19 C 0.0537(6) -0.12382(18) 0.4452(3) 0.0589(10) Uani 1 1 d . . .
H19 H 0.0844 -0.1159 0.3930 0.071 Uiso 1 1 calc R . .
C20 C 0.7008(6) 0.0674(4) 0.7201(3) 0.095(2) Uani 1 1 d . . .
C21 C 0.7250(6) 0.0248(2) 0.8001(6) 0.111(3) Uani 1 1 d . . .
C22 C 0.6436(7) 0.0543(4) 0.8563(4) 0.0769(17) Uani 1 1 d . . .
C23 C 0.5851(8) 0.1025(3) 0.8201(5) 0.0922(19) Uani 1 1 d . . .
C24 C 0.6174(7) 0.1116(2) 0.7481(6) 0.0869(18) Uani 1 1 d . . .
C25 C 0.7583(18) 0.0669(9) 0.6367(8) 0.319(14) Uani 1 1 d . . .
H25A H 0.8132 0.0319 0.6331 0.478 Uiso 1 1 calc R . .
H25B H 0.8330 0.0976 0.6387 0.478 Uiso 1 1 calc R . .
H25C H 0.6655 0.0708 0.5847 0.478 Uiso 1 1 calc R . .
C26 C 0.8141(11) -0.0284(4) 0.8058(18) 0.349(18) Uani 1 1 d . . .
H26A H 0.8482 -0.0336 0.7519 0.523 Uiso 1 1 calc R . .
H26B H 0.7437 -0.0589 0.8121 0.523 Uiso 1 1 calc R . .
H26C H 0.9090 -0.0276 0.8571 0.523 Uiso 1 1 calc R . .
C27 C 0.6374(16) 0.0303(8) 0.9444(5) 0.265(12) Uani 1 1 d . . .
H27A H 0.6917 -0.0057 0.9532 0.397 Uiso 1 1 calc R . .
H27B H 0.5248 0.0256 0.9447 0.397 Uiso 1 1 calc R . .
H27C H 0.6915 0.0554 0.9921 0.397 Uiso 1 1 calc R . .
C28 C 0.4860(13) 0.1442(5) 0.8620(9) 0.199(7) Uani 1 1 d . . .
H28A H 0.4752 0.1292 0.9179 0.299 Uiso 1 1 calc R . .
H28B H 0.3789 0.1496 0.8211 0.299 Uiso 1 1 calc R . .
H28C H 0.5425 0.1797 0.8730 0.299 Uiso 1 1 calc R . .
C29 C 0.5689(13) 0.1647(4) 0.6923(11) 0.265(11) Uani 1 1 d . . .
H29A H 0.6072 0.1624 0.6393 0.397 Uiso 1 1 calc R . .
H29B H 0.6176 0.1969 0.7274 0.397 Uiso 1 1 calc R . .
H29C H 0.4515 0.1685 0.6749 0.397 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
Rh01 C20 2.102(4) . ?
Rh01 N1 2.113(3) . ?
Rh01 N2 2.123(4) . ?
Rh01 C21 2.124(4) . ?
Rh01 C22 2.127(6) . ?
Rh01 C24 2.136(5) . ?
Rh01 C23 2.141(6) . ?
Rh01 Cl4 2.4251(11) . ?
Rh01 C1 2.568(4) . ?
N1 C1 1.327(5) . ?
N1 C2 1.381(5) . ?
N2 C1 1.309(5) . ?
N2 C8 1.408(5) . ?
N3 C1 1.369(5) . ?
N3 C14 1.398(5) . ?
N3 H3 0.8600 . ?
Cl1 C5 1.749(4) . ?
Cl2 C11 1.736(4) . ?
Cl3 C17 1.740(5) . ?
C2 C3 1.398(6) . ?
C2 C7 1.400(6) . ?
C3 C4 1.389(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.348(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(6) . ?
C6 C7 1.356(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.373(6) . ?
C8 C9 1.374(6) . ?
C9 C10 1.386(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.340(7) . ?
C12 C13 1.401(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.378(6) . ?
C14 C19 1.392(6) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(7) . ?
C18 C19 1.365(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.397(10) . ?
C20 C25 1.495(10) . ?
C20 C21 1.564(11) . ?
C21 C22 1.429(11) . ?
C21 C26 1.460(10) . ?
C22 C23 1.309(10) . ?
C22 C27 1.488(10) . ?
C23 C24 1.233(9) . ?
C23 C28 1.549(11) . ?
C24 C29 1.518(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Rh01 N1 114.4(2) . . ?
C20 Rh01 N2 101.40(18) . . ?
N1 Rh01 N2 61.42(12) . . ?
C20 Rh01 C21 43.4(3) . . ?
N1 Rh01 C21 104.93(18) . . ?
N2 Rh01 C21 136.5(3) . . ?
C20 Rh01 C22 66.0(2) . . ?
N1 Rh01 C22 131.5(2) . . ?
N2 Rh01 C22 164.1(2) . . ?
C21 Rh01 C22 39.3(3) . . ?
C20 Rh01 C24 38.5(3) . . ?
N1 Rh01 C24 149.9(3) . . ?
N2 Rh01 C24 104.6(2) . . ?
C21 Rh01 C24 65.5(2) . . ?
C22 Rh01 C24 59.5(3) . . ?
C20 Rh01 C23 62.6(3) . . ?
N1 Rh01 C23 167.2(2) . . ?
N2 Rh01 C23 130.8(2) . . ?
C21 Rh01 C23 63.9(3) . . ?
C22 Rh01 C23 35.7(3) . . ?
C24 Rh01 C23 33.5(3) . . ?
C20 Rh01 Cl4 157.28(19) . . ?
N1 Rh01 Cl4 88.14(11) . . ?
N2 Rh01 Cl4 91.66(11) . . ?
C21 Rh01 Cl4 130.8(3) . . ?
C22 Rh01 Cl4 97.51(18) . . ?
C24 Rh01 Cl4 120.2(2) . . ?
C23 Rh01 Cl4 94.8(2) . . ?
C20 Rh01 C1 113.30(16) . . ?
N1 Rh01 C1 31.05(13) . . ?
N2 Rh01 C1 30.57(12) . . ?
C21 Rh01 C1 127.2(2) . . ?
C22 Rh01 C1 162.1(3) . . ?
C24 Rh01 C1 131.9(2) . . ?
C23 Rh01 C1 161.4(2) . . ?
Cl4 Rh01 C1 87.29(9) . . ?
C1 N1 C2 128.8(3) . . ?
C1 N1 Rh01 93.7(2) . . ?
C2 N1 Rh01 137.4(3) . . ?
C1 N2 C8 124.5(4) . . ?
C1 N2 Rh01 93.8(3) . . ?
C8 N2 Rh01 136.6(3) . . ?
C1 N3 C14 126.4(3) . . ?
C1 N3 H3 116.8 . . ?
C14 N3 H3 116.8 . . ?
N2 C1 N1 110.3(3) . . ?
N2 C1 N3 124.1(4) . . ?
N1 C1 N3 125.6(4) . . ?
N2 C1 Rh01 55.6(2) . . ?
N1 C1 Rh01 55.22(18) . . ?
N3 C1 Rh01 171.9(3) . . ?
N1 C2 C3 119.8(4) . . ?
N1 C2 C7 123.7(4) . . ?
C3 C2 C7 116.5(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 Cl1 119.8(3) . . ?
C6 C5 Cl1 119.3(3) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C13 C8 C9 118.7(4) . . ?
C13 C8 N2 120.6(4) . . ?
C9 C8 N2 120.7(4) . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 Cl2 119.4(4) . . ?
C10 C11 Cl2 118.7(4) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.7(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 N3 122.2(4) . . ?
C19 C14 N3 119.0(4) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 Cl3 120.3(4) . . ?
C18 C17 Cl3 118.5(4) . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C24 C20 C25 125.6(12) . . ?
C24 C20 C21 102.0(5) . . ?
C25 C20 C21 132.2(12) . . ?
C24 C20 Rh01 72.1(3) . . ?
C25 C20 Rh01 125.3(5) . . ?
C21 C20 Rh01 69.1(3) . . ?
C22 C21 C26 135.6(13) . . ?
C22 C21 C20 100.5(5) . . ?
C26 C21 C20 123.9(13) . . ?
C22 C21 Rh01 70.5(3) . . ?
C26 C21 Rh01 124.7(5) . . ?
C20 C21 Rh01 67.5(3) . . ?
C23 C22 C21 111.0(6) . . ?
C23 C22 C27 128.3(11) . . ?
C21 C22 C27 120.6(11) . . ?
C23 C22 Rh01 72.7(4) . . ?
C21 C22 Rh01 70.3(3) . . ?
C27 C22 Rh01 125.2(5) . . ?
C24 C23 C22 112.6(7) . . ?
C24 C23 C28 123.0(9) . . ?
C22 C23 C28 124.4(9) . . ?
C24 C23 Rh01 73.0(4) . . ?
C22 C23 Rh01 71.6(4) . . ?
C28 C23 Rh01 123.3(5) . . ?
C23 C24 C20 113.8(6) . . ?
C23 C24 C29 124.2(10) . . ?
C20 C24 C29 122.0(10) . . ?
C23 C24 Rh01 73.5(4) . . ?
C20 C24 Rh01 69.4(3) . . ?
C29 C24 Rh01 124.3(5) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 Rh01 N1 C1 -95.1(3) . . . . ?
N2 Rh01 N1 C1 -5.1(2) . . . . ?
C21 Rh01 N1 C1 -140.3(4) . . . . ?
C22 Rh01 N1 C1 -173.8(3) . . . . ?
C24 Rh01 N1 C1 -73.7(4) . . . . ?
C23 Rh01 N1 C1 -168.7(10) . . . . ?
Cl4 Rh01 N1 C1 87.8(2) . . . . ?
C20 Rh01 N1 C2 82.3(5) . . . . ?
N2 Rh01 N1 C2 172.3(5) . . . . ?
C21 Rh01 N1 C2 37.1(5) . . . . ?
C22 Rh01 N1 C2 3.6(5) . . . . ?
C24 Rh01 N1 C2 103.7(5) . . . . ?
C23 Rh01 N1 C2 8.7(13) . . . . ?
Cl4 Rh01 N1 C2 -94.8(4) . . . . ?
C1 Rh01 N1 C2 177.4(6) . . . . ?
C20 Rh01 N2 C1 116.9(4) . . . . ?
N1 Rh01 N2 C1 5.2(2) . . . . ?
C21 Rh01 N2 C1 86.6(3) . . . . ?
C22 Rh01 N2 C1 152.7(9) . . . . ?
C24 Rh01 N2 C1 156.3(3) . . . . ?
C23 Rh01 N2 C1 -179.6(3) . . . . ?
Cl4 Rh01 N2 C1 -81.8(2) . . . . ?
C20 Rh01 N2 C8 -89.3(5) . . . . ?
N1 Rh01 N2 C8 159.0(5) . . . . ?
C21 Rh01 N2 C8 -119.5(4) . . . . ?
C22 Rh01 N2 C8 -53.4(12) . . . . ?
C24 Rh01 N2 C8 -49.9(5) . . . . ?
C23 Rh01 N2 C8 -25.7(5) . . . . ?
Cl4 Rh01 N2 C8 72.0(4) . . . . ?
C1 Rh01 N2 C8 153.9(6) . . . . ?
C8 N2 C1 N1 -166.1(4) . . . . ?
Rh01 N2 C1 N1 -7.7(4) . . . . ?
C8 N2 C1 N3 11.8(7) . . . . ?
Rh01 N2 C1 N3 170.2(4) . . . . ?
C8 N2 C1 Rh01 -158.4(5) . . . . ?
C2 N1 C1 N2 -170.0(4) . . . . ?
Rh01 N1 C1 N2 7.7(4) . . . . ?
C2 N1 C1 N3 12.1(7) . . . . ?
Rh01 N1 C1 N3 -170.2(4) . . . . ?
C2 N1 C1 Rh01 -177.7(5) . . . . ?
C14 N3 C1 N2 -140.9(4) . . . . ?
C14 N3 C1 N1 36.7(7) . . . . ?
C14 N3 C1 Rh01 -56(2) . . . . ?
C20 Rh01 C1 N2 -72.2(4) . . . . ?
N1 Rh01 C1 N2 -171.2(4) . . . . ?
C21 Rh01 C1 N2 -120.4(4) . . . . ?
C22 Rh01 C1 N2 -155.9(6) . . . . ?
C24 Rh01 C1 N2 -31.5(4) . . . . ?
C23 Rh01 C1 N2 1.0(8) . . . . ?
Cl4 Rh01 C1 N2 97.9(3) . . . . ?
C20 Rh01 C1 N1 99.0(4) . . . . ?
N2 Rh01 C1 N1 171.2(4) . . . . ?
C21 Rh01 C1 N1 50.8(4) . . . . ?
C22 Rh01 C1 N1 15.3(7) . . . . ?
C24 Rh01 C1 N1 139.7(3) . . . . ?
C23 Rh01 C1 N1 172.2(7) . . . . ?
Cl4 Rh01 C1 N1 -90.9(2) . . . . ?
C20 Rh01 C1 N3 -163(2) . . . . ?
N1 Rh01 C1 N3 98(2) . . . . ?
N2 Rh01 C1 N3 -90(2) . . . . ?
C21 Rh01 C1 N3 149(2) . . . . ?
C22 Rh01 C1 N3 114(2) . . . . ?
C24 Rh01 C1 N3 -122(2) . . . . ?
C23 Rh01 C1 N3 -89(2) . . . . ?
Cl4 Rh01 C1 N3 7(2) . . . . ?
C1 N1 C2 C3 -145.2(5) . . . . ?
Rh01 N1 C2 C3 38.2(6) . . . . ?
C1 N1 C2 C7 35.5(7) . . . . ?
Rh01 N1 C2 C7 -141.1(4) . . . . ?
N1 C2 C3 C4 179.3(4) . . . . ?
C7 C2 C3 C4 -1.4(7) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C3 C4 C5 Cl1 177.9(4) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
Cl1 C5 C6 C7 -178.4(4) . . . . ?
C5 C6 C7 C2 -0.3(8) . . . . ?
N1 C2 C7 C6 -179.7(4) . . . . ?
C3 C2 C7 C6 0.9(7) . . . . ?
C1 N2 C8 C13 110.5(5) . . . . ?
Rh01 N2 C8 C13 -37.2(6) . . . . ?
C1 N2 C8 C9 -71.1(6) . . . . ?
Rh01 N2 C8 C9 141.2(4) . . . . ?
C13 C8 C9 C10 -1.2(6) . . . . ?
N2 C8 C9 C10 -179.6(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C9 C10 C11 C12 2.1(7) . . . . ?
C9 C10 C11 Cl2 -179.2(4) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
Cl2 C11 C12 C13 -179.8(4) . . . . ?
C9 C8 C13 C12 2.2(6) . . . . ?
N2 C8 C13 C12 -179.4(4) . . . . ?
C11 C12 C13 C8 -1.1(7) . . . . ?
C1 N3 C14 C15 23.7(7) . . . . ?
C1 N3 C14 C19 -155.9(4) . . . . ?
C19 C14 C15 C16 1.8(6) . . . . ?
N3 C14 C15 C16 -177.8(4) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C15 C16 C17 Cl3 177.2(4) . . . . ?
C16 C17 C18 C19 3.0(8) . . . . ?
Cl3 C17 C18 C19 -175.9(4) . . . . ?
C17 C18 C19 C14 -1.9(8) . . . . ?
C15 C14 C19 C18 -0.4(7) . . . . ?
N3 C14 C19 C18 179.2(4) . . . . ?
N1 Rh01 C20 C24 162.9(4) . . . . ?
N2 Rh01 C20 C24 99.3(4) . . . . ?
C21 Rh01 C20 C24 -111.0(5) . . . . ?
C22 Rh01 C20 C24 -70.6(4) . . . . ?
C23 Rh01 C20 C24 -31.0(4) . . . . ?
Cl4 Rh01 C20 C24 -24.6(8) . . . . ?
C1 Rh01 C20 C24 128.9(4) . . . . ?
N1 Rh01 C20 C25 41.5(14) . . . . ?
N2 Rh01 C20 C25 -22.1(13) . . . . ?
C21 Rh01 C20 C25 127.6(15) . . . . ?
C22 Rh01 C20 C25 168.0(14) . . . . ?
C24 Rh01 C20 C25 -121.4(15) . . . . ?
C23 Rh01 C20 C25 -152.4(14) . . . . ?
Cl4 Rh01 C20 C25 -146.0(11) . . . . ?
C1 Rh01 C20 C25 7.5(14) . . . . ?
N1 Rh01 C20 C21 -86.1(4) . . . . ?
N2 Rh01 C20 C21 -149.7(4) . . . . ?
C22 Rh01 C20 C21 40.4(4) . . . . ?
C24 Rh01 C20 C21 111.0(5) . . . . ?
C23 Rh01 C20 C21 80.0(4) . . . . ?
Cl4 Rh01 C20 C21 86.4(8) . . . . ?
C1 Rh01 C20 C21 -120.1(4) . . . . ?
C24 C20 C21 C22 1.6(5) . . . . ?
C25 C20 C21 C22 177.2(6) . . . . ?
Rh01 C20 C21 C22 -63.6(3) . . . . ?
C24 C20 C21 C26 -177.1(6) . . . . ?
C25 C20 C21 C26 -1.5(10) . . . . ?
Rh01 C20 C21 C26 117.6(6) . . . . ?
C24 C20 C21 Rh01 65.2(3) . . . . ?
C25 C20 C21 Rh01 -119.2(7) . . . . ?
C20 Rh01 C21 C22 110.8(5) . . . . ?
N1 Rh01 C21 C22 -139.3(4) . . . . ?
N2 Rh01 C21 C22 156.7(4) . . . . ?
C24 Rh01 C21 C22 71.2(4) . . . . ?
C23 Rh01 C21 C22 34.0(4) . . . . ?
Cl4 Rh01 C21 C22 -38.6(4) . . . . ?
C1 Rh01 C21 C22 -163.7(3) . . . . ?
C20 Rh01 C21 C26 -116.6(16) . . . . ?
N1 Rh01 C21 C26 -6.7(15) . . . . ?
N2 Rh01 C21 C26 -70.7(15) . . . . ?
C22 Rh01 C21 C26 132.5(16) . . . . ?
C24 Rh01 C21 C26 -156.3(16) . . . . ?
C23 Rh01 C21 C26 166.5(15) . . . . ?
Cl4 Rh01 C21 C26 94.0(15) . . . . ?
C1 Rh01 C21 C26 -31.2(16) . . . . ?
N1 Rh01 C21 C20 109.9(4) . . . . ?
N2 Rh01 C21 C20 45.9(4) . . . . ?
C22 Rh01 C21 C20 -110.8(5) . . . . ?
C24 Rh01 C21 C20 -39.7(4) . . . . ?
C23 Rh01 C21 C20 -76.8(4) . . . . ?
Cl4 Rh01 C21 C20 -149.4(3) . . . . ?
C1 Rh01 C21 C20 85.5(4) . . . . ?
C26 C21 C22 C23 178.4(7) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
Rh01 C21 C22 C23 -61.6(4) . . . . ?
C26 C21 C22 C27 0.0(11) . . . . ?
C20 C21 C22 C27 -178.6(6) . . . . ?
Rh01 C21 C22 C27 120.0(6) . . . . ?
C26 C21 C22 Rh01 -120.0(7) . . . . ?
C20 C21 C22 Rh01 61.4(3) . . . . ?
C20 Rh01 C22 C23 76.0(5) . . . . ?
N1 Rh01 C22 C23 178.1(4) . . . . ?
N2 Rh01 C22 C23 37.0(12) . . . . ?
C21 Rh01 C22 C23 120.7(6) . . . . ?
C24 Rh01 C22 C23 33.0(4) . . . . ?
Cl4 Rh01 C22 C23 -87.7(4) . . . . ?
C1 Rh01 C22 C23 167.6(5) . . . . ?
C20 Rh01 C22 C21 -44.7(4) . . . . ?
N1 Rh01 C22 C21 57.4(5) . . . . ?
N2 Rh01 C22 C21 -83.7(11) . . . . ?
C24 Rh01 C22 C21 -87.7(4) . . . . ?
C23 Rh01 C22 C21 -120.7(6) . . . . ?
Cl4 Rh01 C22 C21 151.6(4) . . . . ?
C1 Rh01 C22 C21 46.9(8) . . . . ?
C20 Rh01 C22 C27 -158.9(13) . . . . ?
N1 Rh01 C22 C27 -56.8(12) . . . . ?
N2 Rh01 C22 C27 162.2(10) . . . . ?
C21 Rh01 C22 C27 -114.2(13) . . . . ?
C24 Rh01 C22 C27 158.2(13) . . . . ?
C23 Rh01 C22 C27 125.1(13) . . . . ?
Cl4 Rh01 C22 C27 37.4(12) . . . . ?
C1 Rh01 C22 C27 -67.3(14) . . . . ?
C21 C22 C23 C24 -1.7(7) . . . . ?
C27 C22 C23 C24 176.6(7) . . . . ?
Rh01 C22 C23 C24 -61.8(5) . . . . ?
C21 C22 C23 C28 178.4(6) . . . . ?
C27 C22 C23 C28 -3.4(11) . . . . ?
Rh01 C22 C23 C28 118.2(6) . . . . ?
C21 C22 C23 Rh01 60.1(4) . . . . ?
C27 C22 C23 Rh01 -121.6(7) . . . . ?
C20 Rh01 C23 C24 35.5(4) . . . . ?
N1 Rh01 C23 C24 115.2(11) . . . . ?
N2 Rh01 C23 C24 -45.7(5) . . . . ?
C21 Rh01 C23 C24 84.4(5) . . . . ?
C22 Rh01 C23 C24 121.7(7) . . . . ?
Cl4 Rh01 C23 C24 -142.1(4) . . . . ?
C1 Rh01 C23 C24 -46.4(9) . . . . ?
C20 Rh01 C23 C22 -86.2(5) . . . . ?
N1 Rh01 C23 C22 -6.5(14) . . . . ?
N2 Rh01 C23 C22 -167.4(4) . . . . ?
C21 Rh01 C23 C22 -37.3(5) . . . . ?
C24 Rh01 C23 C22 -121.7(7) . . . . ?
Cl4 Rh01 C23 C22 96.2(4) . . . . ?
C1 Rh01 C23 C22 -168.1(5) . . . . ?
C20 Rh01 C23 C28 154.2(10) . . . . ?
N1 Rh01 C23 C28 -126.1(11) . . . . ?
N2 Rh01 C23 C28 73.0(10) . . . . ?
C21 Rh01 C23 C28 -156.9(10) . . . . ?
C22 Rh01 C23 C28 -119.6(11) . . . . ?
C24 Rh01 C23 C28 118.7(11) . . . . ?
Cl4 Rh01 C23 C28 -23.3(9) . . . . ?
C1 Rh01 C23 C28 72.4(12) . . . . ?
C22 C23 C24 C20 3.0(7) . . . . ?
C28 C23 C24 C20 -177.0(6) . . . . ?
Rh01 C23 C24 C20 -57.9(4) . . . . ?
C22 C23 C24 C29 -178.4(6) . . . . ?
C28 C23 C24 C29 1.5(10) . . . . ?
Rh01 C23 C24 C29 120.6(6) . . . . ?
C22 C23 C24 Rh01 61.0(4) . . . . ?
C28 C23 C24 Rh01 -119.1(6) . . . . ?
C25 C20 C24 C23 -178.9(6) . . . . ?
C21 C20 C24 C23 -2.9(6) . . . . ?
Rh01 C20 C24 C23 60.2(4) . . . . ?
C25 C20 C24 C29 2.5(9) . . . . ?
C21 C20 C24 C29 178.5(6) . . . . ?
Rh01 C20 C24 C29 -118.4(6) . . . . ?
C25 C20 C24 Rh01 121.0(6) . . . . ?
C21 C20 C24 Rh01 -63.0(3) . . . . ?
C20 Rh01 C24 C23 -124.1(6) . . . . ?
N1 Rh01 C24 C23 -156.4(5) . . . . ?
N2 Rh01 C24 C23 145.9(4) . . . . ?
C21 Rh01 C24 C23 -79.2(5) . . . . ?
C22 Rh01 C24 C23 -35.2(5) . . . . ?
Cl4 Rh01 C24 C23 45.2(5) . . . . ?
C1 Rh01 C24 C23 161.9(4) . . . . ?
N1 Rh01 C24 C20 -32.3(6) . . . . ?
N2 Rh01 C24 C20 -90.0(4) . . . . ?
C21 Rh01 C24 C20 44.8(4) . . . . ?
C22 Rh01 C24 C20 88.9(4) . . . . ?
C23 Rh01 C24 C20 124.1(6) . . . . ?
Cl4 Rh01 C24 C20 169.3(3) . . . . ?
C1 Rh01 C24 C20 -74.0(4) . . . . ?
C20 Rh01 C24 C29 115.4(12) . . . . ?
N1 Rh01 C24 C29 83.1(11) . . . . ?
N2 Rh01 C24 C29 25.4(11) . . . . ?
C21 Rh01 C24 C29 160.3(12) . . . . ?
C22 Rh01 C24 C29 -155.7(12) . . . . ?
C23 Rh01 C24 C29 -120.5(12) . . . . ?
Cl4 Rh01 C24 C29 -75.3(11) . . . . ?
C1 Rh01 C24 C29 41.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1g
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1q2
_database_code_depnum_ccdc_archive 'CCDC 1538614'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 Cl4 N3 Rh'
_chemical_formula_sum            'C29 H27 Cl4 N3 Rh'
_chemical_formula_weight         662.25

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   14.867(5)
_cell_length_b                   7.952(5)
_cell_length_c                   24.503(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.243(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2795(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5876
_cell_measurement_theta_min      2.9399
_cell_measurement_theta_max      29.2703

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22431
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5695
_reflns_number_gt                5097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.0560P)²+15.4928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5695
_refine_ls_number_parameters     330
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.427
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003

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 0.65065(3) 0.73343(6) 0.16376(2) 0.01828(17) Uani 1 1 d . . .
N1 N 0.7314(4) 0.8048(7) 0.1085(2) 0.0215(11) Uani 1 1 d . . .
N2 N 0.7839(4) 0.8328(7) 0.1995(2) 0.0216(11) Uani 1 1 d . . .
N3 N 0.8727(4) 0.9638(7) 0.1435(2) 0.0240(12) Uani 1 1 d . . .
H3 H 0.9212 0.9675 0.1718 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.8853(2) 0.6460(4) 0.06476(12) 0.0318(6) Uiso 0.60 1 d P . .
Cl1' Cl 0.5658(4) 0.9025(7) 0.0175(2) 0.0456(12) Uiso 0.40 1 d PD . .
Cl2 Cl 0.98534(12) 0.7301(2) 0.24790(7) 0.0312(4) Uani 1 1 d . . .
Cl3 Cl 1.05894(13) 0.9822(3) 0.12224(9) 0.0429(5) Uani 1 1 d . . .
Cl4 Cl 0.58682(12) 1.0136(2) 0.15437(8) 0.0315(4) Uani 1 1 d . . .
C1 C 0.7990(4) 0.8681(8) 0.1493(3) 0.0183(12) Uani 1 1 d . . .
C2 C 0.7232 0.7868 0.0523 0.0337(17) Uani 1 1 d D . .
C3 C 0.7922(8) 0.7162(11) 0.0295(5) 0.067(4) Uani 1 1 d D . .
C4 C 0.7686(11) 0.7060(14) -0.0369(6) 0.088(5) Uani 1 1 d D . .
H4 H 0.8084 0.6608 -0.0568 0.106 Uiso 1 1 calc R . .
C5 C 0.6844(9) 0.7702(16) -0.0614(7) 0.088(5) Uani 1 1 d D . .
H5 H 0.6737 0.7644 -0.1005 0.105 Uiso 1 1 calc R . .
C6 C 0.6216(12) 0.8293(19) -0.0507(6) 0.134(9) Uani 1 1 d D . .
H6 H 0.5672 0.8672 -0.0760 0.161 Uiso 1 1 calc R . .
C7 C 0.6449(9) 0.8333(14) 0.0120(4) 0.077(4) Uani 1 1 d D . .
C8 C 0.8292(4) 0.8999(8) 0.2520(3) 0.0204(13) Uani 1 1 d . . .
C9 C 0.9205(5) 0.8605(8) 0.2801(3) 0.0221(13) Uani 1 1 d . . .
C10 C 0.9616(5) 0.9178(9) 0.3342(3) 0.0287(15) Uani 1 1 d . . .
H10 H 1.0232 0.8909 0.3520 0.034 Uiso 1 1 calc R . .
C11 C 0.9100(6) 1.0154(10) 0.3615(3) 0.0349(17) Uani 1 1 d . . .
H11 H 0.9369 1.0543 0.3979 0.042 Uiso 1 1 calc R . .
C12 C 0.8195(6) 1.0552(10) 0.3352(3) 0.0354(17) Uani 1 1 d . . .
H12 H 0.7851 1.1211 0.3538 0.043 Uiso 1 1 calc R . .
C13 C 0.7789(5) 0.9979(9) 0.2812(3) 0.0296(15) Uani 1 1 d . . .
H13 H 0.7171 1.0248 0.2639 0.036 Uiso 1 1 calc R . .
C14 C 0.8755(5) 1.0556(8) 0.0955(3) 0.0240(14) Uani 1 1 d . . .
C15 C 0.9592(5) 1.0736(9) 0.0806(3) 0.0313(16) Uani 1 1 d . . .
C16 C 0.9630(7) 1.1640(10) 0.0327(4) 0.045(2) Uani 1 1 d . . .
H16 H 1.0193 1.1755 0.0232 0.054 Uiso 1 1 calc R . .
C17 C 0.8841(8) 1.2358(10) -0.0003(4) 0.053(3) Uani 1 1 d . . .
H17 H 0.8865 1.2941 -0.0328 0.064 Uiso 1 1 calc R . .
C18 C 0.8007(7) 1.2225(10) 0.0142(3) 0.045(2) Uani 1 1 d . . .
H18 H 0.7471 1.2723 -0.0083 0.054 Uiso 1 1 calc R . .
C19 C 0.7973(5) 1.1353(8) 0.0622(3) 0.0297(15) Uani 1 1 d . . .
H19 H 0.7414 1.1298 0.0725 0.036 Uiso 1 1 calc R . .
C20 C 0.5517(5) 0.6264(9) 0.2036(3) 0.0344(17) Uani 1 1 d . . .
C21 C 0.6409(5) 0.5508(9) 0.2259(3) 0.0295(15) Uani 1 1 d . . .
C22 C 0.6689(5) 0.4719(8) 0.1802(3) 0.0263(14) Uani 1 1 d . . .
C23 C 0.5947(5) 0.4951(8) 0.1298(3) 0.0271(14) Uani 1 1 d . . .
C24 C 0.5242(5) 0.5935(9) 0.1437(3) 0.0327(16) Uani 1 1 d . . .
C25 C 0.4976(8) 0.7241(12) 0.2362(5) 0.060(3) Uani 1 1 d . . .
H25A H 0.4399 0.7609 0.2112 0.091 Uiso 1 1 calc R . .
H25B H 0.5333 0.8201 0.2532 0.091 Uiso 1 1 calc R . .
H25C H 0.4849 0.6540 0.2652 0.091 Uiso 1 1 calc R . .
C26 C 0.6973(7) 0.5546(12) 0.2861(3) 0.053(2) Uani 1 1 d . . .
H26A H 0.7544 0.4940 0.2897 0.080 Uiso 1 1 calc R . .
H26B H 0.6626 0.5032 0.3096 0.080 Uiso 1 1 calc R . .
H26C H 0.7112 0.6691 0.2978 0.080 Uiso 1 1 calc R . .
C27 C 0.7566(5) 0.3769(10) 0.1845(4) 0.0372(18) Uani 1 1 d . . .
H27A H 0.7946 0.3805 0.2228 0.056 Uiso 1 1 calc R . .
H27B H 0.7899 0.4266 0.1599 0.056 Uiso 1 1 calc R . .
H27C H 0.7420 0.2621 0.1736 0.056 Uiso 1 1 calc R . .
C28 C 0.5958(6) 0.4318(10) 0.0725(3) 0.044(2) Uani 1 1 d . . .
H28A H 0.6518 0.3684 0.0753 0.067 Uiso 1 1 calc R . .
H28B H 0.5937 0.5253 0.0474 0.067 Uiso 1 1 calc R . .
H28C H 0.5426 0.3609 0.0581 0.067 Uiso 1 1 calc R . .
C29 C 0.4345(6) 0.6473(12) 0.1041(5) 0.056(3) Uani 1 1 d . . .
H29A H 0.3995 0.7128 0.1243 0.084 Uiso 1 1 calc R . .
H29B H 0.3991 0.5499 0.0882 0.084 Uiso 1 1 calc R . .
H29C H 0.4472 0.7140 0.0743 0.084 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
Rh1 N2 2.098(5) . ?
Rh1 N1 2.109(5) . ?
Rh1 C22 2.122(7) . ?
Rh1 C24 2.128(7) . ?
Rh1 C21 2.137(6) . ?
Rh1 C20 2.143(7) . ?
Rh1 C23 2.147(7) . ?
Rh1 Cl4 2.409(2) . ?
Rh1 C1 2.558(6) . ?
N1 C1 1.317(8) . ?
N1 C2 1.358(5) . ?
N2 C1 1.336(8) . ?
N2 C8 1.392(8) . ?
N3 C1 1.372(8) . ?
N3 C14 1.394(8) . ?
N3 H3 0.8600 . ?
Cl1 C3 1.532(14) . ?
Cl1' C7 1.337(15) . ?
Cl1' C6 2.135(19) . ?
Cl1' Cl1' 2.467(11) 3_675 ?
Cl2 C9 1.739(6) . ?
Cl3 C15 1.724(8) . ?
C2 C7 1.365(10) . ?
C2 C3 1.408(9) . ?
C3 C4 1.573(17) . ?
C4 C5 1.339(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.136(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.485(15) . ?
C6 H6 0.9300 . ?
C8 C9 1.387(9) . ?
C8 C13 1.399(9) . ?
C9 C10 1.383(9) . ?
C10 C11 1.382(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.387(10) . ?
C14 C15 1.393(9) . ?
C15 C16 1.391(11) . ?
C16 C17 1.362(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.428(11) . ?
C20 C24 1.441(11) . ?
C20 C25 1.493(11) . ?
C21 C22 1.438(10) . ?
C21 C26 1.493(11) . ?
C22 C23 1.435(9) . ?
C22 C27 1.487(10) . ?
C23 C24 1.419(10) . ?
C23 C28 1.495(10) . ?
C24 C29 1.490(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N1 62.1(2) . . ?
N2 Rh1 C22 103.3(2) . . ?
N1 Rh1 C22 108.6(2) . . ?
N2 Rh1 C24 166.7(3) . . ?
N1 Rh1 C24 127.5(3) . . ?
C22 Rh1 C24 66.0(3) . . ?
N2 Rh1 C21 101.1(2) . . ?
N1 Rh1 C21 142.8(3) . . ?
C22 Rh1 C21 39.5(3) . . ?
C24 Rh1 C21 65.7(3) . . ?
N2 Rh1 C20 130.2(3) . . ?
N1 Rh1 C20 166.7(3) . . ?
C22 Rh1 C20 66.0(3) . . ?
C24 Rh1 C20 39.4(3) . . ?
C21 Rh1 C20 39.0(3) . . ?
N2 Rh1 C23 136.1(2) . . ?
N1 Rh1 C23 102.5(2) . . ?
C22 Rh1 C23 39.3(3) . . ?
C24 Rh1 C23 38.8(3) . . ?
C21 Rh1 C23 65.5(3) . . ?
C20 Rh1 C23 65.4(3) . . ?
N2 Rh1 Cl4 89.80(16) . . ?
N1 Rh1 Cl4 88.07(16) . . ?
C22 Rh1 Cl4 162.19(19) . . ?
C24 Rh1 Cl4 99.2(2) . . ?
C21 Rh1 Cl4 126.7(2) . . ?
C20 Rh1 Cl4 96.4(2) . . ?
C23 Rh1 Cl4 132.6(2) . . ?
N2 Rh1 C1 31.42(19) . . ?
N1 Rh1 C1 30.91(19) . . ?
C22 Rh1 C1 111.4(2) . . ?
C24 Rh1 C1 158.1(3) . . ?
C21 Rh1 C1 127.2(2) . . ?
C20 Rh1 C1 161.6(3) . . ?
C23 Rh1 C1 125.2(2) . . ?
Cl4 Rh1 C1 86.10(15) . . ?
C1 N1 C2 131.0(5) . . ?
C1 N1 Rh1 93.7(4) . . ?
C2 N1 Rh1 135.1(3) . . ?
C1 N2 C8 127.7(5) . . ?
C1 N2 Rh1 93.7(4) . . ?
C8 N2 Rh1 134.8(4) . . ?
C1 N3 C14 125.4(6) . . ?
C1 N3 H3 117.3 . . ?
C14 N3 H3 117.3 . . ?
C7 Cl1' C6 43.5(6) . . ?
C7 Cl1' Cl1' 149.5(6) . 3_675 ?
C6 Cl1' Cl1' 109.5(5) . 3_675 ?
N1 C1 N2 109.8(5) . . ?
N1 C1 N3 127.2(6) . . ?
N2 C1 N3 123.0(5) . . ?
N1 C1 Rh1 55.3(3) . . ?
N2 C1 Rh1 54.9(3) . . ?
N3 C1 Rh1 170.9(5) . . ?
N1 C2 C7 122.5(6) . . ?
N1 C2 C3 124.4(6) . . ?
C7 C2 C3 113.1(8) . . ?
C2 C3 Cl1 124.4(8) . . ?
C2 C3 C4 116.3(11) . . ?
Cl1 C3 C4 119.2(8) . . ?
C5 C4 C3 111.8(11) . . ?
C5 C4 H4 124.1 . . ?
C3 C4 H4 124.1 . . ?
C6 C5 C4 141.5(18) . . ?
C6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C5 C6 C7 105.4(15) . . ?
C5 C6 Cl1' 143.7(14) . . ?
C7 C6 Cl1' 38.3(7) . . ?
C5 C6 H6 127.3 . . ?
C7 C6 H6 127.3 . . ?
Cl1' C6 H6 89.0 . . ?
Cl1' C7 C2 130.1(9) . . ?
Cl1' C7 C6 98.2(10) . . ?
C2 C7 C6 131.7(13) . . ?
C9 C8 N2 123.0(6) . . ?
C9 C8 C13 117.2(6) . . ?
N2 C8 C13 119.5(6) . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 Cl2 118.3(5) . . ?
C8 C9 Cl2 119.8(5) . . ?
C11 C10 C9 119.2(7) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.1(7) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 117.9(6) . . ?
C19 C14 N3 121.9(6) . . ?
C15 C14 N3 120.1(7) . . ?
C16 C15 C14 120.8(8) . . ?
C16 C15 Cl3 119.9(6) . . ?
C14 C15 Cl3 119.3(6) . . ?
C17 C16 C15 119.9(8) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.7(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 121.2(7) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C24 107.5(6) . . ?
C21 C20 C25 126.2(8) . . ?
C24 C20 C25 126.3(8) . . ?
C21 C20 Rh1 70.3(4) . . ?
C24 C20 Rh1 69.7(4) . . ?
C25 C20 Rh1 124.6(5) . . ?
C20 C21 C22 108.3(6) . . ?
C20 C21 C26 126.5(7) . . ?
C22 C21 C26 125.2(7) . . ?
C20 C21 Rh1 70.8(4) . . ?
C22 C21 Rh1 69.7(4) . . ?
C26 C21 Rh1 124.4(5) . . ?
C23 C22 C21 107.4(6) . . ?
C23 C22 C27 126.0(7) . . ?
C21 C22 C27 126.5(6) . . ?
C23 C22 Rh1 71.3(4) . . ?
C21 C22 Rh1 70.8(4) . . ?
C27 C22 Rh1 125.3(5) . . ?
C24 C23 C22 108.3(6) . . ?
C24 C23 C28 127.0(7) . . ?
C22 C23 C28 124.6(7) . . ?
C24 C23 Rh1 69.9(4) . . ?
C22 C23 Rh1 69.4(4) . . ?
C28 C23 Rh1 124.2(5) . . ?
C23 C24 C20 108.3(6) . . ?
C23 C24 C29 126.4(8) . . ?
C20 C24 C29 125.3(8) . . ?
C23 C24 Rh1 71.4(4) . . ?
C20 C24 Rh1 70.9(4) . . ?
C29 C24 Rh1 125.8(6) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Rh1 N1 C1 -5.2(4) . . . . ?
C22 Rh1 N1 C1 -100.7(4) . . . . ?
C24 Rh1 N1 C1 -174.3(4) . . . . ?
C21 Rh1 N1 C1 -75.4(5) . . . . ?
C20 Rh1 N1 C1 -164.6(10) . . . . ?
C23 Rh1 N1 C1 -141.1(4) . . . . ?
Cl4 Rh1 N1 C1 85.6(4) . . . . ?
N2 Rh1 N1 C2 171.3(6) . . . . ?
C22 Rh1 N1 C2 75.8(5) . . . . ?
C24 Rh1 N1 C2 2.2(6) . . . . ?
C21 Rh1 N1 C2 101.1(6) . . . . ?
C20 Rh1 N1 C2 11.9(14) . . . . ?
C23 Rh1 N1 C2 35.4(5) . . . . ?
Cl4 Rh1 N1 C2 -97.9(5) . . . . ?
C1 Rh1 N1 C2 176.5(8) . . . . ?
N1 Rh1 N2 C1 5.1(4) . . . . ?
C22 Rh1 N2 C1 109.3(4) . . . . ?
C24 Rh1 N2 C1 144.4(10) . . . . ?
C21 Rh1 N2 C1 149.7(4) . . . . ?
C20 Rh1 N2 C1 179.0(4) . . . . ?
C23 Rh1 N2 C1 83.7(5) . . . . ?
Cl4 Rh1 N2 C1 -82.8(4) . . . . ?
N1 Rh1 N2 C8 163.1(7) . . . . ?
C22 Rh1 N2 C8 -92.6(6) . . . . ?
C24 Rh1 N2 C8 -57.6(14) . . . . ?
C21 Rh1 N2 C8 -52.3(7) . . . . ?
C20 Rh1 N2 C8 -23.0(8) . . . . ?
C23 Rh1 N2 C8 -118.2(6) . . . . ?
Cl4 Rh1 N2 C8 75.2(6) . . . . ?
C1 Rh1 N2 C8 158.0(9) . . . . ?
C2 N1 C1 N2 -169.1(5) . . . . ?
Rh1 N1 C1 N2 7.6(5) . . . . ?
C2 N1 C1 N3 14.0(11) . . . . ?
Rh1 N1 C1 N3 -169.3(6) . . . . ?
C2 N1 C1 Rh1 -176.7(7) . . . . ?
C8 N2 C1 N1 -168.0(6) . . . . ?
Rh1 N2 C1 N1 -7.7(5) . . . . ?
C8 N2 C1 N3 9.0(10) . . . . ?
Rh1 N2 C1 N3 169.4(5) . . . . ?
C8 N2 C1 Rh1 -160.4(8) . . . . ?
C14 N3 C1 N1 21.4(10) . . . . ?
C14 N3 C1 N2 -155.1(6) . . . . ?
C14 N3 C1 Rh1 -82(3) . . . . ?
N2 Rh1 C1 N1 171.2(6) . . . . ?
C22 Rh1 C1 N1 90.8(4) . . . . ?
C24 Rh1 C1 N1 12.3(8) . . . . ?
C21 Rh1 C1 N1 132.7(4) . . . . ?
C20 Rh1 C1 N1 168.8(7) . . . . ?
C23 Rh1 C1 N1 48.6(5) . . . . ?
Cl4 Rh1 C1 N1 -92.8(4) . . . . ?
N1 Rh1 C1 N2 -171.2(6) . . . . ?
C22 Rh1 C1 N2 -80.4(4) . . . . ?
C24 Rh1 C1 N2 -158.9(6) . . . . ?
C21 Rh1 C1 N2 -38.5(5) . . . . ?
C20 Rh1 C1 N2 -2.4(9) . . . . ?
C23 Rh1 C1 N2 -122.6(4) . . . . ?
Cl4 Rh1 C1 N2 96.0(4) . . . . ?
N2 Rh1 C1 N3 -79(3) . . . . ?
N1 Rh1 C1 N3 109(3) . . . . ?
C22 Rh1 C1 N3 -160(3) . . . . ?
C24 Rh1 C1 N3 122(3) . . . . ?
C21 Rh1 C1 N3 -118(3) . . . . ?
C20 Rh1 C1 N3 -82(3) . . . . ?
C23 Rh1 C1 N3 158(3) . . . . ?
Cl4 Rh1 C1 N3 17(3) . . . . ?
C1 N1 C2 C7 -132.4(7) . . . . ?
Rh1 N1 C2 C7 52.3(7) . . . . ?
C1 N1 C2 C3 49.1(8) . . . . ?
Rh1 N1 C2 C3 -126.3(5) . . . . ?
N1 C2 C3 Cl1 1.5(9) . . . . ?
C7 C2 C3 Cl1 -177.2(6) . . . . ?
N1 C2 C3 C4 179.6(5) . . . . ?
C7 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
Cl1 C3 C4 C5 179.1(7) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 Cl1' -1(3) . . . . ?
C7 Cl1' C6 C5 1.1(17) . . . . ?
Cl1' Cl1' C6 C5 163.6(17) 3_675 . . . ?
Cl1' Cl1' C6 C7 162.5(8) 3_675 . . . ?
C6 Cl1' C7 C2 178.1(14) . . . . ?
Cl1' Cl1' C7 C2 144.2(9) 3_675 . . . ?
Cl1' Cl1' C7 C6 -33.9(15) 3_675 . . . ?
N1 C2 C7 Cl1' 0.8(12) . . . . ?
C3 C2 C7 Cl1' 179.5(8) . . . . ?
N1 C2 C7 C6 178.3(9) . . . . ?
C3 C2 C7 C6 -3.0(12) . . . . ?
C5 C6 C7 Cl1' -179.3(10) . . . . ?
C5 C6 C7 C2 2.6(16) . . . . ?
Cl1' C6 C7 C2 -178.1(14) . . . . ?
C1 N2 C8 C9 -71.7(9) . . . . ?
Rh1 N2 C8 C9 136.5(6) . . . . ?
C1 N2 C8 C13 115.3(7) . . . . ?
Rh1 N2 C8 C13 -36.6(9) . . . . ?
N2 C8 C9 C10 -174.6(6) . . . . ?
C13 C8 C9 C10 -1.4(10) . . . . ?
N2 C8 C9 Cl2 3.4(9) . . . . ?
C13 C8 C9 Cl2 176.6(5) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
Cl2 C9 C10 C11 -177.2(6) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C10 C11 C12 C13 0.1(12) . . . . ?
C11 C12 C13 C8 -0.7(12) . . . . ?
C9 C8 C13 C12 1.3(10) . . . . ?
N2 C8 C13 C12 174.7(7) . . . . ?
C1 N3 C14 C19 35.7(10) . . . . ?
C1 N3 C14 C15 -146.3(7) . . . . ?
C19 C14 C15 C16 -2.2(10) . . . . ?
N3 C14 C15 C16 179.7(6) . . . . ?
C19 C14 C15 Cl3 177.9(5) . . . . ?
N3 C14 C15 Cl3 -0.3(9) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
Cl3 C15 C16 C17 179.8(6) . . . . ?
C15 C16 C17 C18 1.5(13) . . . . ?
C16 C17 C18 C19 -0.4(13) . . . . ?
C17 C18 C19 C14 -2.0(12) . . . . ?
C15 C14 C19 C18 3.3(10) . . . . ?
N3 C14 C19 C18 -178.6(6) . . . . ?
N2 Rh1 C20 C21 -49.9(5) . . . . ?
N1 Rh1 C20 C21 106.1(11) . . . . ?
C22 Rh1 C20 C21 37.5(4) . . . . ?
C24 Rh1 C20 C21 118.3(6) . . . . ?
C23 Rh1 C20 C21 80.8(5) . . . . ?
Cl4 Rh1 C20 C21 -145.0(4) . . . . ?
C1 Rh1 C20 C21 -48.2(9) . . . . ?
N2 Rh1 C20 C24 -168.1(4) . . . . ?
N1 Rh1 C20 C24 -12.2(13) . . . . ?
C22 Rh1 C20 C24 -80.8(4) . . . . ?
C21 Rh1 C20 C24 -118.3(6) . . . . ?
C23 Rh1 C20 C24 -37.5(4) . . . . ?
Cl4 Rh1 C20 C24 96.7(4) . . . . ?
C1 Rh1 C20 C24 -166.5(6) . . . . ?
N2 Rh1 C20 C25 71.1(9) . . . . ?
N1 Rh1 C20 C25 -132.9(11) . . . . ?
C22 Rh1 C20 C25 158.5(9) . . . . ?
C24 Rh1 C20 C25 -120.7(10) . . . . ?
C21 Rh1 C20 C25 121.0(10) . . . . ?
C23 Rh1 C20 C25 -158.2(9) . . . . ?
Cl4 Rh1 C20 C25 -24.0(8) . . . . ?
C1 Rh1 C20 C25 72.8(12) . . . . ?
C24 C20 C21 C22 0.2(8) . . . . ?
C25 C20 C21 C22 -178.9(7) . . . . ?
Rh1 C20 C21 C22 -59.8(5) . . . . ?
C24 C20 C21 C26 179.1(7) . . . . ?
C25 C20 C21 C26 0.0(12) . . . . ?
Rh1 C20 C21 C26 119.1(7) . . . . ?
C24 C20 C21 Rh1 60.0(5) . . . . ?
C25 C20 C21 Rh1 -119.0(8) . . . . ?
N2 Rh1 C21 C20 143.5(4) . . . . ?
N1 Rh1 C21 C20 -158.6(4) . . . . ?
C22 Rh1 C21 C20 -119.0(6) . . . . ?
C24 Rh1 C21 C20 -37.8(4) . . . . ?
C23 Rh1 C21 C20 -80.6(5) . . . . ?
Cl4 Rh1 C21 C20 45.4(5) . . . . ?
C1 Rh1 C21 C20 162.8(4) . . . . ?
N2 Rh1 C21 C22 -97.6(4) . . . . ?
N1 Rh1 C21 C22 -39.6(6) . . . . ?
C24 Rh1 C21 C22 81.1(4) . . . . ?
C20 Rh1 C21 C22 119.0(6) . . . . ?
C23 Rh1 C21 C22 38.4(4) . . . . ?
Cl4 Rh1 C21 C22 164.3(3) . . . . ?
C1 Rh1 C21 C22 -78.3(4) . . . . ?
N2 Rh1 C21 C26 21.9(8) . . . . ?
N1 Rh1 C21 C26 79.8(8) . . . . ?
C22 Rh1 C21 C26 119.5(9) . . . . ?
C24 Rh1 C21 C26 -159.4(8) . . . . ?
C20 Rh1 C21 C26 -121.6(9) . . . . ?
C23 Rh1 C21 C26 157.8(8) . . . . ?
Cl4 Rh1 C21 C26 -76.2(7) . . . . ?
C1 Rh1 C21 C26 41.2(8) . . . . ?
C20 C21 C22 C23 -1.8(7) . . . . ?
C26 C21 C22 C23 179.3(7) . . . . ?
Rh1 C21 C22 C23 -62.3(4) . . . . ?
C20 C21 C22 C27 -179.3(6) . . . . ?
C26 C21 C22 C27 1.8(11) . . . . ?
Rh1 C21 C22 C27 120.2(7) . . . . ?
C20 C21 C22 Rh1 60.5(5) . . . . ?
C26 C21 C22 Rh1 -118.5(7) . . . . ?
N2 Rh1 C22 C23 -151.8(4) . . . . ?
N1 Rh1 C22 C23 -87.1(4) . . . . ?
C24 Rh1 C22 C23 36.6(4) . . . . ?
C21 Rh1 C22 C23 116.9(6) . . . . ?
C20 Rh1 C22 C23 79.9(5) . . . . ?
Cl4 Rh1 C22 C23 71.8(8) . . . . ?
C1 Rh1 C22 C23 -119.9(4) . . . . ?
N2 Rh1 C22 C21 91.3(4) . . . . ?
N1 Rh1 C22 C21 156.0(4) . . . . ?
C24 Rh1 C22 C21 -80.4(4) . . . . ?
C20 Rh1 C22 C21 -37.0(4) . . . . ?
C23 Rh1 C22 C21 -116.9(6) . . . . ?
Cl4 Rh1 C22 C21 -45.1(8) . . . . ?
C1 Rh1 C22 C21 123.2(4) . . . . ?
N2 Rh1 C22 C27 -30.3(7) . . . . ?
N1 Rh1 C22 C27 34.4(7) . . . . ?
C24 Rh1 C22 C27 158.0(7) . . . . ?
C21 Rh1 C22 C27 -121.6(8) . . . . ?
C20 Rh1 C22 C27 -158.7(7) . . . . ?
C23 Rh1 C22 C27 121.4(8) . . . . ?
Cl4 Rh1 C22 C27 -166.8(5) . . . . ?
C1 Rh1 C22 C27 1.5(7) . . . . ?
C21 C22 C23 C24 2.7(7) . . . . ?
C27 C22 C23 C24 -179.8(6) . . . . ?
Rh1 C22 C23 C24 -59.2(5) . . . . ?
C21 C22 C23 C28 -179.9(7) . . . . ?
C27 C22 C23 C28 -2.4(11) . . . . ?
Rh1 C22 C23 C28 118.1(7) . . . . ?
C21 C22 C23 Rh1 62.0(4) . . . . ?
C27 C22 C23 Rh1 -120.5(7) . . . . ?
N2 Rh1 C23 C24 161.3(4) . . . . ?
N1 Rh1 C23 C24 -136.1(4) . . . . ?
C22 Rh1 C23 C24 119.7(6) . . . . ?
C21 Rh1 C23 C24 81.2(5) . . . . ?
C20 Rh1 C23 C24 38.1(4) . . . . ?
Cl4 Rh1 C23 C24 -37.1(5) . . . . ?
C1 Rh1 C23 C24 -159.4(4) . . . . ?
N2 Rh1 C23 C22 41.6(5) . . . . ?
N1 Rh1 C23 C22 104.2(4) . . . . ?
C24 Rh1 C23 C22 -119.7(6) . . . . ?
C21 Rh1 C23 C22 -38.5(4) . . . . ?
C20 Rh1 C23 C22 -81.6(5) . . . . ?
Cl4 Rh1 C23 C22 -156.8(3) . . . . ?
C1 Rh1 C23 C22 81.0(4) . . . . ?
N2 Rh1 C23 C28 -77.0(7) . . . . ?
N1 Rh1 C23 C28 -14.4(7) . . . . ?
C22 Rh1 C23 C28 -118.6(8) . . . . ?
C24 Rh1 C23 C28 121.7(8) . . . . ?
C21 Rh1 C23 C28 -157.1(7) . . . . ?
C20 Rh1 C23 C28 159.8(7) . . . . ?
Cl4 Rh1 C23 C28 84.6(7) . . . . ?
C1 Rh1 C23 C28 -37.6(7) . . . . ?
C22 C23 C24 C20 -2.6(8) . . . . ?
C28 C23 C24 C20 -179.9(7) . . . . ?
Rh1 C23 C24 C20 -61.6(5) . . . . ?
C22 C23 C24 C29 -179.8(7) . . . . ?
C28 C23 C24 C29 2.9(12) . . . . ?
Rh1 C23 C24 C29 121.2(8) . . . . ?
C22 C23 C24 Rh1 59.0(5) . . . . ?
C28 C23 C24 Rh1 -118.3(7) . . . . ?
C21 C20 C24 C23 1.5(8) . . . . ?
C25 C20 C24 C23 -179.4(7) . . . . ?
Rh1 C20 C24 C23 61.9(5) . . . . ?
C21 C20 C24 C29 178.7(7) . . . . ?
C25 C20 C24 C29 -2.2(12) . . . . ?
Rh1 C20 C24 C29 -120.9(7) . . . . ?
C21 C20 C24 Rh1 -60.4(5) . . . . ?
C25 C20 C24 Rh1 118.7(8) . . . . ?
N2 Rh1 C24 C23 -74.8(12) . . . . ?
N1 Rh1 C24 C23 58.6(5) . . . . ?
C22 Rh1 C24 C23 -37.0(4) . . . . ?
C21 Rh1 C24 C23 -80.5(4) . . . . ?
C20 Rh1 C24 C23 -117.9(6) . . . . ?
Cl4 Rh1 C24 C23 153.3(4) . . . . ?
C1 Rh1 C24 C23 50.7(8) . . . . ?
N2 Rh1 C24 C20 43.1(13) . . . . ?
N1 Rh1 C24 C20 176.5(4) . . . . ?
C22 Rh1 C24 C20 80.9(5) . . . . ?
C21 Rh1 C24 C20 37.4(4) . . . . ?
C23 Rh1 C24 C20 117.9(6) . . . . ?
Cl4 Rh1 C24 C20 -88.9(4) . . . . ?
C1 Rh1 C24 C20 168.6(6) . . . . ?
N2 Rh1 C24 C29 163.3(9) . . . . ?
N1 Rh1 C24 C29 -63.3(8) . . . . ?
C22 Rh1 C24 C29 -158.9(9) . . . . ?
C21 Rh1 C24 C29 157.6(9) . . . . ?
C20 Rh1 C24 C29 120.2(9) . . . . ?
C23 Rh1 C24 C29 -121.9(10) . . . . ?
Cl4 Rh1 C24 C29 31.4(8) . . . . ?
C1 Rh1 C24 C29 -71.2(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L6
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1x8
_database_code_depnum_ccdc_archive 'CCDC 1538620'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Cl3 N3'
_chemical_formula_sum            'C19 H14 Cl3 N3'
_chemical_formula_weight         390.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   Pccn

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

_cell_length_a                   11.728(6)
_cell_length_b                   36.452(17)
_cell_length_c                   9.417(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4026(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    45938
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      25.22

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44726
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.22
_reflns_number_total             3573
_reflns_number_gt                1928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.1853P)²+4.6427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3573
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.3607
_refine_ls_wR_factor_gt          0.2944
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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 0.7238(5) 0.10089(16) 0.1012(6) 0.0422(15) Uani 1 1 d . . .
C2 C 0.5525(5) 0.11320(17) -0.0199(5) 0.0422(15) Uani 1 1 d . . .
C3 C 0.5132(6) 0.13472(19) -0.1322(7) 0.0534(18) Uani 1 1 d . . .
H3 H 0.5647 0.1440 -0.1983 0.064 Uiso 1 1 calc R . .
C4 C 0.3974(7) 0.1424(2) -0.1462(8) 0.068(2) Uani 1 1 d . . .
H4 H 0.3714 0.1567 -0.2215 0.081 Uiso 1 1 calc R . .
C5 C 0.3226(6) 0.1289(2) -0.0483(8) 0.070(2) Uani 1 1 d . . .
C6 C 0.3577(7) 0.1086(2) 0.0638(8) 0.069(2) Uani 1 1 d . . .
H6 H 0.3057 0.1001 0.1307 0.083 Uiso 1 1 calc R . .
C7 C 0.4740(6) 0.1007(2) 0.0768(7) 0.0593(19) Uani 1 1 d . . .
H7 H 0.4988 0.0866 0.1531 0.071 Uiso 1 1 calc R . .
C8 C 0.8481(6) 0.05276(18) 0.0016(6) 0.0494(16) Uani 1 1 d . . .
C9 C 0.7700(7) 0.0277(2) -0.0397(8) 0.068(2) Uani 1 1 d . . .
H9 H 0.6966 0.0282 -0.0026 0.082 Uiso 1 1 calc R . .
C10 C 0.8013(9) 0.0011(2) -0.1395(10) 0.088(3) Uani 1 1 d . . .
H10 H 0.7480 -0.0161 -0.1699 0.106 Uiso 1 1 calc R . .
C11 C 0.9104(11) 0.0003(3) -0.1926(8) 0.089(3) Uani 1 1 d . . .
C12 C 0.9878(9) 0.0258(3) -0.1504(9) 0.080(3) Uani 1 1 d . . .
H12 H 1.0613 0.0256 -0.1875 0.096 Uiso 1 1 calc R . .
C13 C 0.9570(7) 0.0518(2) -0.0534(7) 0.063(2) Uani 1 1 d . . .
H13 H 1.0103 0.0691 -0.0239 0.075 Uiso 1 1 calc R . .
C14 C 0.6574(5) 0.15361(18) 0.2406(6) 0.0450(15) Uani 1 1 d . . .
C15 C 0.6714(7) 0.1802(2) 0.1356(7) 0.062(2) Uani 1 1 d . . .
H15 H 0.7069 0.1739 0.0508 0.075 Uiso 1 1 calc R . .
C16 C 0.6337(9) 0.2156(2) 0.1549(8) 0.085(3) Uani 1 1 d . . .
H16 H 0.6439 0.2330 0.0839 0.102 Uiso 1 1 calc R . .
C17 C 0.5812(9) 0.2248(2) 0.2790(9) 0.083(3) Uani 1 1 d . . .
C18 C 0.5640(7) 0.1990(2) 0.3852(8) 0.076(2) Uani 1 1 d . . .
H18 H 0.5279 0.2056 0.4694 0.091 Uiso 1 1 calc R . .
C19 C 0.6012(6) 0.1634(2) 0.3645(7) 0.0575(18) Uani 1 1 d . . .
H19 H 0.5884 0.1459 0.4343 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.1773(2) 0.13877(10) -0.0674(3) 0.1182(12) Uani 1 1 d . . .
Cl2 Cl 0.9458(4) -0.03386(10) -0.3151(3) 0.1506(18) Uani 1 1 d . . .
Cl3 Cl 0.5371(4) 0.26941(8) 0.3040(3) 0.1610(18) Uani 1 1 d . . .
N1 N 0.6683(4) 0.10304(14) -0.0172(4) 0.0418(13) Uani 1 1 d . . .
N2 N 0.8202(4) 0.07962(15) 0.1050(5) 0.0527(15) Uani 1 1 d . . .
H2 H 0.8667 0.0828 0.1746 0.063 Uiso 1 1 calc R . .
N3 N 0.7018(4) 0.11786(14) 0.2279(5) 0.0467(13) Uani 1 1 d . . .
H3A H 0.7160 0.1059 0.3047 0.056 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 N1 1.294(7) . ?
C1 N3 1.368(7) . ?
C1 N2 1.371(8) . ?
C2 C7 1.373(9) . ?
C2 C3 1.396(8) . ?
C2 N1 1.407(8) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.353(11) . ?
C5 Cl1 1.751(8) . ?
C6 C7 1.400(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.350(10) . ?
C8 C13 1.379(10) . ?
C8 N2 1.419(8) . ?
C9 C10 1.401(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(14) . ?
C11 Cl2 1.747(9) . ?
C12 C13 1.365(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.386(9) . ?
C14 C15 1.395(9) . ?
C14 N3 1.408(8) . ?
C15 C16 1.375(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(12) . ?
C17 Cl3 1.721(8) . ?
C18 C19 1.383(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 129.0(6) . . ?
N1 C1 N2 118.2(5) . . ?
N3 C1 N2 112.9(5) . . ?
C7 C2 C3 117.9(6) . . ?
C7 C2 N1 123.2(6) . . ?
C3 C2 N1 118.7(5) . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 Cl1 119.3(7) . . ?
C4 C5 Cl1 118.8(6) . . ?
C5 C6 C7 118.5(7) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 121.9(7) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C13 120.2(7) . . ?
C9 C8 N2 120.5(6) . . ?
C13 C8 N2 119.3(6) . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.0(8) . . ?
C12 C11 Cl2 121.5(9) . . ?
C10 C11 Cl2 118.5(10) . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 120.9(8) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 118.2(6) . . ?
C19 C14 N3 119.1(6) . . ?
C15 C14 N3 122.6(6) . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.0(7) . . ?
C16 C17 Cl3 119.1(7) . . ?
C18 C17 Cl3 119.9(7) . . ?
C19 C18 C17 119.3(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 120.7(7) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C1 N1 C2 121.1(5) . . ?
C1 N2 C8 124.2(5) . . ?
C1 N2 H2 117.9 . . ?
C8 N2 H2 117.9 . . ?
C1 N3 C14 124.2(5) . . ?
C1 N3 H3A 117.9 . . ?
C14 N3 H3A 117.9 . . ?

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
C7 C2 C3 C4 -1.3(9) . . . . ?
N1 C2 C3 C4 173.8(6) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C3 C4 C5 Cl1 -179.9(6) . . . . ?
C4 C5 C6 C7 -1.5(12) . . . . ?
Cl1 C5 C6 C7 179.5(6) . . . . ?
C3 C2 C7 C6 0.9(10) . . . . ?
N1 C2 C7 C6 -174.0(6) . . . . ?
C5 C6 C7 C2 0.5(11) . . . . ?
C13 C8 C9 C10 -0.3(11) . . . . ?
N2 C8 C9 C10 -178.5(7) . . . . ?
C8 C9 C10 C11 0.9(13) . . . . ?
C9 C10 C11 C12 -1.3(14) . . . . ?
C9 C10 C11 Cl2 179.2(7) . . . . ?
C10 C11 C12 C13 1.2(13) . . . . ?
Cl2 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C8 -0.7(12) . . . . ?
C9 C8 C13 C12 0.2(10) . . . . ?
N2 C8 C13 C12 178.4(6) . . . . ?
C19 C14 C15 C16 1.8(11) . . . . ?
N3 C14 C15 C16 -175.6(7) . . . . ?
C14 C15 C16 C17 -0.2(13) . . . . ?
C15 C16 C17 C18 -0.8(15) . . . . ?
C15 C16 C17 Cl3 178.6(7) . . . . ?
C16 C17 C18 C19 0.2(14) . . . . ?
Cl3 C17 C18 C19 -179.2(7) . . . . ?
C17 C18 C19 C14 1.5(12) . . . . ?
C15 C14 C19 C18 -2.4(10) . . . . ?
N3 C14 C19 C18 175.1(7) . . . . ?
N3 C1 N1 C2 -23.4(10) . . . . ?
N2 C1 N1 C2 158.1(6) . . . . ?
C7 C2 N1 C1 -41.3(9) . . . . ?
C3 C2 N1 C1 143.8(6) . . . . ?
N1 C1 N2 C8 -16.6(9) . . . . ?
N3 C1 N2 C8 164.8(6) . . . . ?
C9 C8 N2 C1 -48.7(9) . . . . ?
C13 C8 N2 C1 133.1(7) . . . . ?
N1 C1 N3 C14 -35.6(10) . . . . ?
N2 C1 N3 C14 142.9(6) . . . . ?
C19 C14 N3 C1 157.2(6) . . . . ?
C15 C14 N3 C1 -25.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.099
#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L9
_audit_block_doi                 10.5517/ccdc.csd.cc1nn1y9
_database_code_depnum_ccdc_archive 'CCDC 1538621'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H11 F18 N3'
_chemical_formula_sum            'C25 H11 F18 N3'
_chemical_formula_weight         695.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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

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

_cell_length_a                   8.4946(5)
_cell_length_b                   15.3253(6)
_cell_length_c                   20.2015(9)
_cell_angle_alpha                90.466(4)
_cell_angle_beta                 94.236(4)
_cell_angle_gamma                90.481(4)
_cell_volume                     2622.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5132
_cell_measurement_theta_min      3.2410
_cell_measurement_theta_max      27.9160

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9922
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24319
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10535
_reflns_number_gt                7342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX V1.80.01'

_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)+(0.1011P)²+7.3637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10535
_refine_ls_number_parameters     826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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
F1 F 0.8416(5) 0.2389(3) 0.2554(2) 0.0942(16) Uani 1 1 d . . .
F2 F 0.6071(6) 0.1999(3) 0.2498(3) 0.121(2) Uani 1 1 d . . .
F3 F 0.6768(8) 0.2975(3) 0.19243(18) 0.122(2) Uani 1 1 d . . .
F4 F 0.3007(5) 0.4090(5) 0.4419(3) 0.152(3) Uani 1 1 d . . .
F5 F 0.2185(5) 0.3848(5) 0.3471(4) 0.194(4) Uani 1 1 d . . .
F6 F 0.2821(5) 0.5040(3) 0.3758(3) 0.1061(18) Uani 1 1 d . . .
F7 F 1.3091(4) 0.9010(3) 0.5838(2) 0.0949(16) Uani 1 1 d . . .
F8 F 1.0978(5) 0.8517(3) 0.61320(19) 0.0806(13) Uani 1 1 d . . .
F9 F 1.0962(7) 0.9556(3) 0.5498(2) 0.1098(18) Uani 1 1 d . . .
F10 F 1.3886(4) 0.7575(2) 0.31517(17) 0.0618(9) Uani 1 1 d . . .
F11 F 1.3426(4) 0.8903(2) 0.33014(18) 0.0654(10) Uani 1 1 d . . .
F12 F 1.1711(4) 0.8081(4) 0.27844(18) 0.1076(19) Uani 1 1 d . . .
F13 F 0.5407(5) 0.7878(3) 0.52966(18) 0.0728(11) Uani 1 1 d . . .
F14 F 0.7640(5) 0.8459(4) 0.54753(18) 0.111(2) Uani 1 1 d . . .
F15 F 0.5744(4) 0.9190(2) 0.50328(17) 0.0638(10) Uani 1 1 d . . .
F16 F 0.8645(5) 0.8886(3) 0.2355(2) 0.0787(12) Uani 1 1 d . . .
F17 F 0.6195(4) 0.8849(3) 0.22743(17) 0.0701(11) Uani 1 1 d . . .
F18 F 0.7362(6) 0.9815(2) 0.28680(18) 0.0800(13) Uani 1 1 d . . .
F19 F 0.4069(3) 1.0765(2) 0.31530(14) 0.0542(8) Uani 1 1 d . . .
F20 F 0.1704(4) 1.0523(2) 0.33528(13) 0.0489(8) Uani 1 1 d . . .
F21 F 0.2369(4) 1.1780(2) 0.30387(15) 0.0609(9) Uani 1 1 d . . .
F22 F -0.2383(3) 1.0848(3) 0.15007(18) 0.0823(14) Uani 1 1 d . . .
F23 F -0.1503(4) 1.1157(3) 0.0583(2) 0.0786(12) Uani 1 1 d . . .
F24 F -0.1968(4) 0.9879(2) 0.07962(19) 0.0662(10) Uani 1 1 d . . .
F25 F 1.0029(5) 0.7468(3) 0.1517(2) 0.0867(14) Uani 1 1 d . . .
F26 F 0.8139(4) 0.6623(3) 0.16724(16) 0.0795(13) Uani 1 1 d . . .
F27 F 0.9990(4) 0.6209(2) 0.11045(16) 0.0655(10) Uani 1 1 d . . .
F28 F 0.6973(5) 0.7109(3) -0.16744(17) 0.0916(16) Uani 1 1 d . . .
F29 F 0.9377(5) 0.7275(2) -0.13979(17) 0.0672(10) Uani 1 1 d . . .
F30 F 0.8308(5) 0.60790(19) -0.12284(16) 0.0596(9) Uani 1 1 d . . .
F35 F 0.4938(9) 0.4841(3) 0.1956(2) 0.143(3) Uani 1 1 d . . .
F34 F 0.3226(7) 0.5433(5) 0.2398(3) 0.146(3) Uani 1 1 d . . .
F36 F 0.5420(6) 0.5955(3) 0.2526(2) 0.0951(16) Uani 1 1 d . . .
N1 N 0.8871(4) 0.4806(2) 0.41949(17) 0.0255(7) Uani 1 1 d . . .
N2 N 0.9989(4) 0.6054(2) 0.46098(17) 0.0264(8) Uani 1 1 d . . .
H2 H 1.0145 0.5801 0.4987 0.032 Uiso 1 1 calc R . .
N3 N 0.8303(4) 0.6117(2) 0.36539(17) 0.0269(8) Uani 1 1 d . . .
H3 H 0.8146 0.5875 0.3269 0.032 Uiso 1 1 calc R . .
N4 N 0.4038(4) 0.9874(2) 0.07656(16) 0.0229(7) Uani 1 1 d . . .
N5 N 0.5149(4) 0.8826(2) 0.01687(16) 0.0241(7) Uani 1 1 d . . .
H5 H 0.4939 0.9112 -0.0191 0.029 Uiso 1 1 calc R . .
N6 N 0.3833(4) 0.8445(2) 0.11011(17) 0.0272(8) Uani 1 1 d . . .
H6 H 0.3504 0.8635 0.1468 0.033 Uiso 1 1 calc R . .
C1 C 0.9029(5) 0.5632(3) 0.41496(19) 0.0229(8) Uani 1 1 d . . .
C2 C 0.7605(5) 0.4388(3) 0.38301(19) 0.0231(8) Uani 1 1 d . . .
C3 C 0.7893(5) 0.3766(3) 0.3359(2) 0.0260(9) Uani 1 1 d . . .
H3A H 0.8924 0.3656 0.3258 0.031 Uiso 1 1 calc R . .
C4 C 0.6667(5) 0.3309(3) 0.3039(2) 0.0275(9) Uani 1 1 d . . .
C5 C 0.5133(5) 0.3452(3) 0.3178(2) 0.0280(9) Uani 1 1 d . . .
H5A H 0.4308 0.3137 0.2960 0.034 Uiso 1 1 calc R . .
C6 C 0.4845(5) 0.4068(3) 0.3646(2) 0.0270(9) Uani 1 1 d . . .
C7 C 0.6062(5) 0.4536(3) 0.3975(2) 0.0263(9) Uani 1 1 d . . .
H7 H 0.5846 0.4951 0.4294 0.032 Uiso 1 1 calc R . .
C8 C 0.6985(6) 0.2659(3) 0.2516(2) 0.0356(11) Uani 1 1 d . . .
C9 C 0.3214(5) 0.4237(3) 0.3821(2) 0.0371(11) Uani 1 1 d . . .
C10 C 1.0756(5) 0.6852(3) 0.4546(2) 0.0239(8) Uani 1 1 d . . .
C11 C 1.0871(5) 0.7418(3) 0.5083(2) 0.0268(9) Uani 1 1 d . . .
H11 H 1.0468 0.7254 0.5480 0.032 Uiso 1 1 calc R . .
C12 C 1.1574(5) 0.8216(3) 0.5035(2) 0.0332(10) Uani 1 1 d . . .
C13 C 1.2151(5) 0.8474(3) 0.4447(2) 0.0336(10) Uani 1 1 d . . .
H13 H 1.2591 0.9027 0.4408 0.040 Uiso 1 1 calc R . .
C14 C 1.2064(5) 0.7904(3) 0.3923(2) 0.0330(10) Uani 1 1 d . . .
C15 C 1.1388(5) 0.7087(3) 0.3967(2) 0.0280(9) Uani 1 1 d . . .
H15 H 1.1362 0.6701 0.3609 0.034 Uiso 1 1 calc R . .
C16 C 1.1673(6) 0.8825(3) 0.5618(3) 0.0434(12) Uani 1 1 d . . .
C17 C 1.2742(6) 0.8129(4) 0.3290(3) 0.0466(13) Uani 1 1 d . . .
C18 C 0.7791(5) 0.6982(3) 0.37237(19) 0.0233(8) Uani 1 1 d . . .
C19 C 0.7278(5) 0.7268(3) 0.4311(2) 0.0275(9) Uani 1 1 d . . .
H19 H 0.7203 0.6883 0.4661 0.033 Uiso 1 1 calc R . .
C20 C 0.6870(5) 0.8133(3) 0.4385(2) 0.0305(10) Uani 1 1 d . . .
C21 C 0.6924(5) 0.8702(3) 0.3873(2) 0.0279(9) Uani 1 1 d . . .
H21 H 0.6642 0.9282 0.3923 0.033 Uiso 1 1 calc R . .
C22 C 0.7404(5) 0.8396(3) 0.3281(2) 0.0264(9) Uani 1 1 d . . .
C23 C 0.7849(5) 0.7548(3) 0.31998(19) 0.0234(8) Uani 1 1 d . . .
H23 H 0.8186 0.7356 0.2796 0.028 Uiso 1 1 calc R . .
C24 C 0.6433(6) 0.8422(4) 0.5050(3) 0.0452(13) Uani 1 1 d . . .
C25 C 0.7423(6) 0.9001(3) 0.2708(2) 0.0362(11) Uani 1 1 d . . .
C26 C 0.4339(4) 0.9066(3) 0.06922(19) 0.0214(8) Uani 1 1 d . . .
C27 C 0.2903(4) 1.0135(2) 0.11976(19) 0.0196(8) Uani 1 1 d . . .
C28 C 0.3321(5) 1.0374(3) 0.1849(2) 0.0244(8) Uani 1 1 d . . .
H28 H 0.4366 1.0332 0.2018 0.029 Uiso 1 1 calc R . .
C29 C 0.2199(5) 1.0674(3) 0.2245(2) 0.0263(9) Uani 1 1 d . . .
C30 C 0.0637(5) 1.0744(3) 0.2002(2) 0.0240(8) Uani 1 1 d . . .
H30 H -0.0124 1.0947 0.2272 0.029 Uiso 1 1 calc R . .
C31 C 0.0241(4) 1.0511(3) 0.1360(2) 0.0236(8) Uani 1 1 d . . .
C32 C 0.1355(5) 1.0204(3) 0.0960(2) 0.0251(9) Uani 1 1 d . . .
H32 H 0.1057 1.0042 0.0523 0.030 Uiso 1 1 calc R . .
C33 C 0.2593(6) 1.0935(3) 0.2943(2) 0.0358(10) Uani 1 1 d . . .
C34 C -0.1410(5) 1.0599(3) 0.1075(2) 0.0355(11) Uani 1 1 d . . .
C35 C 0.6282(5) 0.8175(3) 0.0139(2) 0.0237(8) Uani 1 1 d . . .
C36 C 0.6576(5) 0.7862(3) -0.0480(2) 0.0237(8) Uani 1 1 d . . .
H36 H 0.6010 0.8075 -0.0855 0.028 Uiso 1 1 calc R . .
C37 C 0.7690(5) 0.7241(3) -0.0545(2) 0.0276(9) Uani 1 1 d . . .
C38 C 0.8513(5) 0.6899(3) 0.0003(2) 0.0302(9) Uani 1 1 d . . .
H38 H 0.9253 0.6463 -0.0043 0.036 Uiso 1 1 calc R . .
C39 C 0.8219(5) 0.7217(3) 0.0619(2) 0.0304(9) Uani 1 1 d . . .
C40 C 0.7130(5) 0.7859(3) 0.0690(2) 0.0262(9) Uani 1 1 d . . .
H40 H 0.6966 0.8080 0.1109 0.031 Uiso 1 1 calc R . .
C41 C 0.9080(6) 0.6867(4) 0.1221(2) 0.0446(13) Uani 1 1 d . . .
C42 C 0.8057(6) 0.6927(3) -0.1215(2) 0.0351(10) Uani 1 1 d . . .
C43 C 0.3767(5) 0.7545(3) 0.1014(2) 0.0243(8) Uani 1 1 d . . .
C44 C 0.3336(5) 0.7160(3) 0.0412(2) 0.0263(9) Uani 1 1 d . . .
H44 H 0.3053 0.7501 0.0044 0.032 Uiso 1 1 calc R . .
C45 C 0.3327(5) 0.6263(3) 0.0358(2) 0.0302(9) Uani 1 1 d . . .
C46 C 0.3686(5) 0.5749(3) 0.0897(2) 0.0317(10) Uani 1 1 d . . .
H46 H 0.3666 0.5144 0.0855 0.038 Uiso 1 1 calc R . .
C47 C 0.4073(5) 0.6136(3) 0.1499(2) 0.0314(10) Uani 1 1 d . . .
C48 C 0.4130(5) 0.7027(3) 0.1557(2) 0.0286(9) Uani 1 1 d . . .
H48 H 0.4416 0.7285 0.1967 0.034 Uiso 1 1 calc R . .
C49 C 0.2962(7) 0.5857(3) -0.0301(3) 0.0437(12) Uani 1 1 d . . .
C50 C 0.4460(8) 0.5596(3) 0.2090(3) 0.0481(13) Uani 1 1 d . . .
F31 F 0.1692(8) 0.6067(4) -0.0600(3) 0.0766(18) Uiso 0.70 1 d P . .
F31' F 0.2003(10) 0.6415(6) -0.0708(4) 0.0262(18) Uiso 0.30 1 d P . .
F32 F 0.4139(5) 0.6030(3) -0.0709(2) 0.0462(10) Uiso 0.70 1 d P . .
F32' F 0.370(2) 0.5207(12) -0.0460(9) 0.096(5) Uiso 0.30 1 d P . .
F33 F 0.3012(7) 0.4992(4) -0.0298(3) 0.0618(13) Uiso 0.70 1 d P . .
F33' F 0.1473(14) 0.5363(8) -0.0247(6) 0.067(3) Uiso 0.30 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C8 1.284(6) . ?
F2 C8 1.270(6) . ?
F3 C8 1.294(6) . ?
F4 C9 1.254(6) . ?
F5 C9 1.229(6) . ?
F6 C9 1.282(6) . ?
F7 C16 1.282(6) . ?
F8 C16 1.320(6) . ?
F9 C16 1.293(7) . ?
F10 C17 1.339(7) . ?
F11 C17 1.316(6) . ?
F12 C17 1.297(6) . ?
F13 C24 1.326(7) . ?
F14 C24 1.288(6) . ?
F15 C24 1.318(6) . ?
F16 C25 1.314(6) . ?
F17 C25 1.330(6) . ?
F18 C25 1.289(6) . ?
F19 C33 1.322(6) . ?
F20 C33 1.322(5) . ?
F21 C33 1.324(6) . ?
F22 C34 1.293(5) . ?
F23 C34 1.315(6) . ?
F24 C34 1.305(6) . ?
F25 C41 1.327(7) . ?
F26 C41 1.311(6) . ?
F27 C41 1.305(6) . ?
F28 C42 1.293(6) . ?
F29 C42 1.317(6) . ?
F30 C42 1.319(5) . ?
F35 C50 1.263(7) . ?
F34 C50 1.282(8) . ?
F36 C50 1.273(6) . ?
N1 C1 1.276(5) . ?
N1 C2 1.405(5) . ?
N2 C1 1.348(5) . ?
N2 C10 1.391(5) . ?
N2 H2 0.8600 . ?
N3 C1 1.365(5) . ?
N3 C18 1.408(5) . ?
N3 H3 0.8600 . ?
N4 C26 1.277(5) . ?
N4 C27 1.406(5) . ?
N5 C26 1.353(5) . ?
N5 C35 1.396(5) . ?
N5 H5 0.8600 . ?
N6 C26 1.353(5) . ?
N6 C43 1.389(5) . ?
N6 H6 0.8600 . ?
C2 C3 1.378(6) . ?
C2 C7 1.385(6) . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(6) . ?
C4 C8 1.486(6) . ?
C5 C6 1.367(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(6) . ?
C6 C9 1.479(6) . ?
C7 H7 0.9300 . ?
C10 C15 1.373(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.364(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(7) . ?
C12 C16 1.493(7) . ?
C13 C14 1.364(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(6) . ?
C14 C17 1.483(7) . ?
C15 H15 0.9300 . ?
C18 C19 1.365(6) . ?
C18 C23 1.377(5) . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(6) . ?
C20 C24 1.486(7) . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(6) . ?
C22 C25 1.489(6) . ?
C23 H23 0.9300 . ?
C27 C32 1.372(6) . ?
C27 C28 1.383(6) . ?
C28 C29 1.370(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(6) . ?
C29 C33 1.476(6) . ?
C30 C31 1.360(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.373(6) . ?
C31 C34 1.484(6) . ?
C32 H32 0.9300 . ?
C35 C40 1.374(6) . ?
C35 C36 1.376(6) . ?
C36 C37 1.360(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.374(6) . ?
C37 C42 1.487(6) . ?
C38 C39 1.373(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(6) . ?
C39 C41 1.480(6) . ?
C40 H40 0.9300 . ?
C43 C44 1.371(6) . ?
C43 C48 1.377(6) . ?
C44 C45 1.378(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(6) . ?
C45 C49 1.476(7) . ?
C46 C47 1.366(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(6) . ?
C47 C50 1.476(6) . ?
C48 H48 0.9300 . ?
C49 F32' 1.235(18) . ?
C49 F31 1.243(8) . ?
C49 F33 1.327(7) . ?
C49 F32 1.369(7) . ?
C49 F31' 1.412(10) . ?
C49 F33' 1.480(13) . ?
F31 F31' 0.639(9) . ?
F31 F33' 1.319(13) . ?
F32 F32' 1.419(19) . ?
F32' F33 0.766(18) . ?
F33 F33' 1.440(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 119.0(3) . . ?
C1 N2 C10 127.6(3) . . ?
C1 N2 H2 116.2 . . ?
C10 N2 H2 116.2 . . ?
C1 N3 C18 125.1(3) . . ?
C1 N3 H3 117.4 . . ?
C18 N3 H3 117.4 . . ?
C26 N4 C27 120.1(3) . . ?
C26 N5 C35 128.3(3) . . ?
C26 N5 H5 115.9 . . ?
C35 N5 H5 115.9 . . ?
C26 N6 C43 129.3(3) . . ?
C26 N6 H6 115.3 . . ?
C43 N6 H6 115.3 . . ?
N1 C1 N2 118.5(4) . . ?
N1 C1 N3 123.9(4) . . ?
N2 C1 N3 117.6(3) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 N1 120.1(4) . . ?
C7 C2 N1 120.9(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 C8 119.8(4) . . ?
C5 C4 C8 118.8(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 C9 120.5(4) . . ?
C7 C6 C9 118.4(4) . . ?
C6 C7 C2 119.9(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
F2 C8 F1 108.3(5) . . ?
F2 C8 F3 103.4(5) . . ?
F1 C8 F3 104.6(5) . . ?
F2 C8 C4 113.9(4) . . ?
F1 C8 C4 113.5(4) . . ?
F3 C8 C4 112.3(4) . . ?
F5 C9 F4 108.7(6) . . ?
F5 C9 F6 103.3(6) . . ?
F4 C9 F6 102.8(5) . . ?
F5 C9 C6 114.6(4) . . ?
F4 C9 C6 113.4(4) . . ?
F6 C9 C6 113.0(4) . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 N2 121.8(4) . . ?
C11 C10 N2 118.6(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 C16 119.7(4) . . ?
C13 C12 C16 119.8(4) . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 C17 121.2(4) . . ?
C15 C14 C17 117.3(4) . . ?
C10 C15 C14 119.1(4) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
F7 C16 F9 107.2(5) . . ?
F7 C16 F8 105.5(5) . . ?
F9 C16 F8 103.4(5) . . ?
F7 C16 C12 113.5(4) . . ?
F9 C16 C12 113.1(5) . . ?
F8 C16 C12 113.3(4) . . ?
F12 C17 F11 109.0(5) . . ?
F12 C17 F10 105.4(5) . . ?
F11 C17 F10 104.5(4) . . ?
F12 C17 C14 112.7(4) . . ?
F11 C17 C14 113.4(5) . . ?
F10 C17 C14 111.3(4) . . ?
C19 C18 C23 119.9(4) . . ?
C19 C18 N3 120.5(4) . . ?
C23 C18 N3 119.6(4) . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 C24 121.5(4) . . ?
C19 C20 C24 117.3(4) . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 C25 119.0(4) . . ?
C21 C22 C25 119.2(4) . . ?
C22 C23 C18 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
F14 C24 F15 108.6(5) . . ?
F14 C24 F13 106.4(5) . . ?
F15 C24 F13 105.6(4) . . ?
F14 C24 C20 111.9(4) . . ?
F15 C24 C20 112.2(4) . . ?
F13 C24 C20 111.8(5) . . ?
F18 C25 F16 108.4(4) . . ?
F18 C25 F17 106.1(4) . . ?
F16 C25 F17 103.4(4) . . ?
F18 C25 C22 114.2(4) . . ?
F16 C25 C22 113.0(4) . . ?
F17 C25 C22 110.9(4) . . ?
N4 C26 N6 122.6(4) . . ?
N4 C26 N5 118.0(4) . . ?
N6 C26 N5 119.4(4) . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 N4 119.4(3) . . ?
C28 C27 N4 121.6(3) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 C33 121.8(4) . . ?
C30 C29 C33 117.4(4) . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 C34 120.2(4) . . ?
C32 C31 C34 118.6(4) . . ?
C27 C32 C31 120.5(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
F19 C33 F20 105.8(4) . . ?
F19 C33 F21 107.5(4) . . ?
F20 C33 F21 106.3(4) . . ?
F19 C33 C29 113.3(4) . . ?
F20 C33 C29 111.9(4) . . ?
F21 C33 C29 111.7(4) . . ?
F22 C34 F24 107.7(4) . . ?
F22 C34 F23 107.6(4) . . ?
F24 C34 F23 103.1(4) . . ?
F22 C34 C31 113.9(4) . . ?
F24 C34 C31 112.6(4) . . ?
F23 C34 C31 111.3(4) . . ?
C40 C35 C36 119.4(4) . . ?
C40 C35 N5 123.3(4) . . ?
C36 C35 N5 117.3(4) . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 C42 120.4(4) . . ?
C38 C37 C42 118.7(4) . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 C41 118.7(4) . . ?
C38 C39 C41 120.2(4) . . ?
C39 C40 C35 119.7(4) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
F27 C41 F26 107.7(5) . . ?
F27 C41 F25 105.4(4) . . ?
F26 C41 F25 105.3(5) . . ?
F27 C41 C39 113.9(4) . . ?
F26 C41 C39 112.8(4) . . ?
F25 C41 C39 111.2(5) . . ?
F28 C42 F29 106.5(5) . . ?
F28 C42 F30 108.5(4) . . ?
F29 C42 F30 104.3(4) . . ?
F28 C42 C37 113.3(4) . . ?
F29 C42 C37 111.6(4) . . ?
F30 C42 C37 112.2(4) . . ?
C44 C43 C48 119.3(4) . . ?
C44 C43 N6 122.3(4) . . ?
C48 C43 N6 118.3(4) . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 C49 119.8(4) . . ?
C44 C45 C49 118.8(4) . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 C50 120.2(4) . . ?
C48 C47 C50 119.6(4) . . ?
C47 C48 C43 120.7(4) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
F32' C49 F31 122.1(9) . . ?
F32' C49 F33 34.5(8) . . ?
F31 C49 F33 107.4(5) . . ?
F32' C49 F32 65.8(10) . . ?
F31 C49 F32 107.5(5) . . ?
F33 C49 F32 99.8(5) . . ?
F32' C49 F31' 128.9(10) . . ?
F31 C49 F31' 26.9(4) . . ?
F33 C49 F31' 129.4(6) . . ?
F32 C49 F31' 86.9(5) . . ?
F32' C49 C45 119.4(9) . . ?
F31 C49 C45 116.3(5) . . ?
F33 C49 C45 113.8(5) . . ?
F32 C49 C45 110.5(4) . . ?
F31' C49 C45 110.2(5) . . ?
F32' C49 F33' 93.7(11) . . ?
F31 C49 F33' 57.1(6) . . ?
F33 C49 F33' 61.5(6) . . ?
F32 C49 F33' 144.0(6) . . ?
F31' C49 F33' 84.0(7) . . ?
C45 C49 F33' 105.4(6) . . ?
F35 C50 F36 109.6(6) . . ?
F35 C50 F34 102.4(6) . . ?
F36 C50 F34 104.5(5) . . ?
F35 C50 C47 113.8(5) . . ?
F36 C50 C47 114.4(4) . . ?
F34 C50 C47 111.1(5) . . ?
F31' F31 C49 91.5(11) . . ?
F31' F31 F33' 161.2(14) . . ?
C49 F31 F33' 70.5(7) . . ?
F31 F31' C49 61.6(10) . . ?
C49 F32 F32' 52.6(8) . . ?
F33 F32' C49 79.3(17) . . ?
F33 F32' F32 140(2) . . ?
C49 F32' F32 61.6(9) . . ?
F32' F33 C49 66.2(15) . . ?
F32' F33 F33' 125.9(17) . . ?
C49 F33 F33' 64.5(6) . . ?
F31 F33' F33 97.3(9) . . ?
F31 F33' C49 52.4(6) . . ?
F33 F33' C49 54.0(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 N1 C1 N2 164.3(4) . . . . ?
C2 N1 C1 N3 -16.9(6) . . . . ?
C10 N2 C1 N1 155.9(4) . . . . ?
C10 N2 C1 N3 -23.0(6) . . . . ?
C18 N3 C1 N1 147.5(4) . . . . ?
C18 N3 C1 N2 -33.7(6) . . . . ?
C1 N1 C2 C3 118.8(4) . . . . ?
C1 N1 C2 C7 -66.8(5) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
N1 C2 C3 C4 175.0(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C8 178.0(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C8 C4 C5 C6 -178.1(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C4 C5 C6 C9 -179.1(4) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C9 C6 C7 C2 179.2(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
N1 C2 C7 C6 -174.9(4) . . . . ?
C3 C4 C8 F2 145.2(5) . . . . ?
C5 C4 C8 F2 -36.3(7) . . . . ?
C3 C4 C8 F1 20.7(7) . . . . ?
C5 C4 C8 F1 -160.8(5) . . . . ?
C3 C4 C8 F3 -97.6(6) . . . . ?
C5 C4 C8 F3 80.8(6) . . . . ?
C5 C6 C9 F5 -6.8(8) . . . . ?
C7 C6 C9 F5 174.4(7) . . . . ?
C5 C6 C9 F4 118.9(6) . . . . ?
C7 C6 C9 F4 -60.0(7) . . . . ?
C5 C6 C9 F6 -124.7(5) . . . . ?
C7 C6 C9 F6 56.4(6) . . . . ?
C1 N2 C10 C15 -38.1(6) . . . . ?
C1 N2 C10 C11 141.7(4) . . . . ?
C15 C10 C11 C12 1.7(6) . . . . ?
N2 C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C10 C11 C12 C16 179.3(4) . . . . ?
C11 C12 C13 C14 -2.7(7) . . . . ?
C16 C12 C13 C14 179.3(4) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C12 C13 C14 C17 -176.7(4) . . . . ?
C11 C10 C15 C14 -3.0(6) . . . . ?
N2 C10 C15 C14 176.7(4) . . . . ?
C13 C14 C15 C10 1.6(6) . . . . ?
C17 C14 C15 C10 179.6(4) . . . . ?
C11 C12 C16 F7 117.8(5) . . . . ?
C13 C12 C16 F7 -64.1(7) . . . . ?
C11 C12 C16 F9 -119.8(6) . . . . ?
C13 C12 C16 F9 58.2(7) . . . . ?
C11 C12 C16 F8 -2.6(7) . . . . ?
C13 C12 C16 F8 175.5(5) . . . . ?
C13 C14 C17 F12 -123.4(6) . . . . ?
C15 C14 C17 F12 58.6(7) . . . . ?
C13 C14 C17 F11 1.0(7) . . . . ?
C15 C14 C17 F11 -177.0(4) . . . . ?
C13 C14 C17 F10 118.5(5) . . . . ?
C15 C14 C17 F10 -59.6(5) . . . . ?
C1 N3 C18 C19 -32.0(6) . . . . ?
C1 N3 C18 C23 146.3(4) . . . . ?
C23 C18 C19 C20 -2.2(6) . . . . ?
N3 C18 C19 C20 176.1(4) . . . . ?
C18 C19 C20 C21 2.1(6) . . . . ?
C18 C19 C20 C24 -175.6(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C24 C20 C21 C22 177.2(4) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C20 C21 C22 C25 178.1(4) . . . . ?
C21 C22 C23 C18 1.0(6) . . . . ?
C25 C22 C23 C18 -178.3(4) . . . . ?
C19 C18 C23 C22 0.7(6) . . . . ?
N3 C18 C23 C22 -177.6(4) . . . . ?
C21 C20 C24 F14 -106.2(6) . . . . ?
C19 C20 C24 F14 71.5(7) . . . . ?
C21 C20 C24 F15 16.1(7) . . . . ?
C19 C20 C24 F15 -166.2(4) . . . . ?
C21 C20 C24 F13 134.5(5) . . . . ?
C19 C20 C24 F13 -47.8(6) . . . . ?
C23 C22 C25 F18 -164.1(4) . . . . ?
C21 C22 C25 F18 16.7(6) . . . . ?
C23 C22 C25 F16 -39.6(6) . . . . ?
C21 C22 C25 F16 141.2(4) . . . . ?
C23 C22 C25 F17 76.1(5) . . . . ?
C21 C22 C25 F17 -103.2(5) . . . . ?
C27 N4 C26 N6 -12.6(6) . . . . ?
C27 N4 C26 N5 165.0(3) . . . . ?
C43 N6 C26 N4 165.1(4) . . . . ?
C43 N6 C26 N5 -12.5(6) . . . . ?
C35 N5 C26 N4 143.6(4) . . . . ?
C35 N5 C26 N6 -38.7(6) . . . . ?
C26 N4 C27 C32 -89.5(5) . . . . ?
C26 N4 C27 C28 94.4(5) . . . . ?
C32 C27 C28 C29 0.0(6) . . . . ?
N4 C27 C28 C29 176.1(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C27 C28 C29 C33 179.9(4) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C33 C29 C30 C31 179.8(4) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C34 -178.3(4) . . . . ?
C28 C27 C32 C31 0.4(6) . . . . ?
N4 C27 C32 C31 -175.8(4) . . . . ?
C30 C31 C32 C27 -0.7(6) . . . . ?
C34 C31 C32 C27 178.2(4) . . . . ?
C28 C29 C33 F19 -6.5(6) . . . . ?
C30 C29 C33 F19 173.5(4) . . . . ?
C28 C29 C33 F20 -126.0(4) . . . . ?
C30 C29 C33 F20 54.1(6) . . . . ?
C28 C29 C33 F21 115.0(5) . . . . ?
C30 C29 C33 F21 -65.0(5) . . . . ?
C30 C31 C34 F22 -4.6(7) . . . . ?
C32 C31 C34 F22 176.5(4) . . . . ?
C30 C31 C34 F24 -127.7(5) . . . . ?
C32 C31 C34 F24 53.4(6) . . . . ?
C30 C31 C34 F23 117.2(5) . . . . ?
C32 C31 C34 F23 -61.7(6) . . . . ?
C26 N5 C35 C40 -22.1(6) . . . . ?
C26 N5 C35 C36 159.8(4) . . . . ?
C40 C35 C36 C37 0.3(6) . . . . ?
N5 C35 C36 C37 178.6(4) . . . . ?
C35 C36 C37 C38 1.7(6) . . . . ?
C35 C36 C37 C42 -177.5(4) . . . . ?
C36 C37 C38 C39 -1.8(7) . . . . ?
C42 C37 C38 C39 177.3(4) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C37 C38 C39 C41 -180.0(4) . . . . ?
C38 C39 C40 C35 1.9(7) . . . . ?
C41 C39 C40 C35 -178.1(4) . . . . ?
C36 C35 C40 C39 -2.1(6) . . . . ?
N5 C35 C40 C39 179.8(4) . . . . ?
C40 C39 C41 F27 174.5(4) . . . . ?
C38 C39 C41 F27 -5.5(7) . . . . ?
C40 C39 C41 F26 51.4(7) . . . . ?
C38 C39 C41 F26 -128.6(5) . . . . ?
C40 C39 C41 F25 -66.6(6) . . . . ?
C38 C39 C41 F25 113.4(5) . . . . ?
C36 C37 C42 F28 -17.8(7) . . . . ?
C38 C37 C42 F28 163.1(5) . . . . ?
C36 C37 C42 F29 102.4(5) . . . . ?
C38 C37 C42 F29 -76.8(5) . . . . ?
C36 C37 C42 F30 -141.0(4) . . . . ?
C38 C37 C42 F30 39.9(6) . . . . ?
C26 N6 C43 C44 -39.1(6) . . . . ?
C26 N6 C43 C48 141.8(4) . . . . ?
C48 C43 C44 C45 -2.2(6) . . . . ?
N6 C43 C44 C45 178.7(4) . . . . ?
C43 C44 C45 C46 2.3(6) . . . . ?
C43 C44 C45 C49 -176.1(4) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C49 C45 C46 C47 177.8(4) . . . . ?
C45 C46 C47 C48 -1.2(7) . . . . ?
C45 C46 C47 C50 179.8(5) . . . . ?
C46 C47 C48 C43 1.3(7) . . . . ?
C50 C47 C48 C43 -179.7(4) . . . . ?
C44 C43 C48 C47 0.4(6) . . . . ?
N6 C43 C48 C47 179.6(4) . . . . ?
C46 C45 C49 F32' -37.8(13) . . . . ?
C44 C45 C49 F32' 140.6(12) . . . . ?
C46 C45 C49 F31 126.2(6) . . . . ?
C44 C45 C49 F31 -55.4(7) . . . . ?
C46 C45 C49 F33 0.5(7) . . . . ?
C44 C45 C49 F33 178.9(5) . . . . ?
C46 C45 C49 F32 -110.9(5) . . . . ?
C44 C45 C49 F32 67.5(6) . . . . ?
C46 C45 C49 F31' 154.8(6) . . . . ?
C44 C45 C49 F31' -26.8(7) . . . . ?
C46 C45 C49 F33' 65.7(7) . . . . ?
C44 C45 C49 F33' -116.0(7) . . . . ?
C46 C47 C50 F35 23.8(8) . . . . ?
C48 C47 C50 F35 -155.2(6) . . . . ?
C46 C47 C50 F36 150.8(5) . . . . ?
C48 C47 C50 F36 -28.2(8) . . . . ?
C46 C47 C50 F34 -91.2(7) . . . . ?
C48 C47 C50 F34 89.8(7) . . . . ?
F32' C49 F31 F31' -113.7(16) . . . . ?
F33 C49 F31 F31' -148.4(11) . . . . ?
F32 C49 F31 F31' -41.7(12) . . . . ?
C45 C49 F31 F31' 82.7(12) . . . . ?
F33' C49 F31 F31' 174.6(14) . . . . ?
F32' C49 F31 F33' 71.7(13) . . . . ?
F33 C49 F31 F33' 37.0(7) . . . . ?
F32 C49 F31 F33' 143.7(7) . . . . ?
F31' C49 F31 F33' -174.6(14) . . . . ?
C45 C49 F31 F33' -91.9(8) . . . . ?
F33' F31 F31' C49 16(4) . . . . ?
F32' C49 F31' F31 85.4(17) . . . . ?
F33 C49 F31' F31 40.3(14) . . . . ?
F32 C49 F31' F31 140.5(11) . . . . ?
C45 C49 F31' F31 -108.7(11) . . . . ?
F33' C49 F31' F31 -4.6(11) . . . . ?
F31 C49 F32 F32' -118.0(10) . . . . ?
F33 C49 F32 F32' -6.1(10) . . . . ?
F31' C49 F32 F32' -135.6(10) . . . . ?
C45 C49 F32 F32' 114.0(10) . . . . ?
F33' C49 F32 F32' -60.3(14) . . . . ?
F31 C49 F32' F33 -73.1(17) . . . . ?
F32 C49 F32' F33 -169.3(17) . . . . ?
F31' C49 F32' F33 -105.3(16) . . . . ?
C45 C49 F32' F33 89.9(15) . . . . ?
F33' C49 F32' F33 -20.1(15) . . . . ?
F31 C49 F32' F32 96.2(9) . . . . ?
F33 C49 F32' F32 169.3(17) . . . . ?
F31' C49 F32' F32 64.0(12) . . . . ?
C45 C49 F32' F32 -100.8(8) . . . . ?
F33' C49 F32' F32 149.2(7) . . . . ?
C49 F32 F32' F33 16(3) . . . . ?
F32 F32' F33 C49 -15(2) . . . . ?
C49 F32' F33 F33' 25.8(18) . . . . ?
F32 F32' F33 F33' 11(4) . . . . ?
F31 C49 F33 F32' 121.9(16) . . . . ?
F32 C49 F33 F32' 9.9(16) . . . . ?
F31' C49 F33 F32' 104.0(17) . . . . ?
C45 C49 F33 F32' -107.8(16) . . . . ?
F33' C49 F33 F32' 157.0(17) . . . . ?
F32' C49 F33 F33' -157.0(17) . . . . ?
F31 C49 F33 F33' -35.2(7) . . . . ?
F32 C49 F33 F33' -147.1(7) . . . . ?
F31' C49 F33 F33' -53.0(9) . . . . ?
C45 C49 F33 F33' 95.1(7) . . . . ?
F31' F31 F33' F33 -49(5) . . . . ?
C49 F31 F33' F33 -32.3(6) . . . . ?
F31' F31 F33' C49 -17(4) . . . . ?
F32' F33 F33' F31 5(2) . . . . ?
C49 F33 F33' F31 31.5(6) . . . . ?
F32' F33 F33' C49 -26.1(19) . . . . ?
F32' C49 F33' F31 -126.3(10) . . . . ?
F33 C49 F33' F31 -139.1(8) . . . . ?
F32 C49 F33' F31 -73.8(11) . . . . ?
F31' C49 F33' F31 2.5(6) . . . . ?
C45 C49 F33' F31 111.7(6) . . . . ?
F32' C49 F33' F33 12.8(10) . . . . ?
F31 C49 F33' F33 139.1(8) . . . . ?
F32 C49 F33' F33 65.3(11) . . . . ?
F31' C49 F33' F33 141.6(6) . . . . ?
C45 C49 F33' F33 -109.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.086
