# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_alb331_2a
_database_code_depnum_ccdc_archive 'CCDC 1437163'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 I2 N6 Rh, I, C2 H3 N'
_chemical_formula_sum            'C27 H35 I3 N7 Rh'
_chemical_formula_weight         941.23

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   18.4957(2)
_cell_length_b                   18.0877(1)
_cell_length_c                   19.1324(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6400.64(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39943
_cell_measurement_theta_min      3.3110
_cell_measurement_theta_max      32.9070

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.3092
_exptl_crystal_size_mid          0.1872
_exptl_crystal_size_min          0.0570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3600
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74243
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         32.96
_reflns_number_total             11370
_reflns_number_gt                9848
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0182P)²+11.9762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11370
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.006
_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
Rh Rh 0.162607(9) 0.725355(8) 0.273680(8) 0.01240(3) Uani 1 1 d . . .
I1 I 0.031928(8) 0.759666(8) 0.226406(7) 0.01806(3) Uani 1 1 d . . .
I2 I 0.299272(8) 0.706741(8) 0.316948(7) 0.01922(3) Uani 1 1 d . . .
C1 C 0.13628(12) 0.61763(11) 0.26872(11) 0.0163(4) Uani 1 1 d . . .
C2 C 0.10263(13) 0.57696(11) 0.21793(12) 0.0190(4) Uani 1 1 d . . .
H2 H 0.0907 0.5943 0.1725 0.023 Uiso 1 1 calc R . .
N1 N 0.08864(12) 0.50608(10) 0.24312(11) 0.0219(4) Uani 1 1 d . . .
C4 C 0.04769(14) 0.44731(12) 0.20533(14) 0.0260(5) Uani 1 1 d . . .
H4 H 0.0160 0.4214 0.2399 0.031 Uiso 1 1 calc R . .
C5 C 0.09942(15) 0.39073(13) 0.17436(14) 0.0269(5) Uani 1 1 d . . .
H5A H 0.1309 0.4150 0.1401 0.040 Uiso 1 1 calc R . .
H5B H 0.0717 0.3515 0.1513 0.040 Uiso 1 1 calc R . .
H5C H 0.1289 0.3692 0.2117 0.040 Uiso 1 1 calc R . .
C6 C -0.00050(15) 0.48147(15) 0.14945(18) 0.0348(6) Uani 1 1 d . . .
H6A H -0.0281 0.5225 0.1697 0.052 Uiso 1 1 calc R . .
H6B H -0.0340 0.4440 0.1316 0.052 Uiso 1 1 calc R . .
H6C H 0.0295 0.5000 0.1110 0.052 Uiso 1 1 calc R . .
C3 C 0.11316(14) 0.50147(12) 0.30837(13) 0.0234(5) Uani 1 1 d . . .
C7 C 0.11068(18) 0.43496(13) 0.35419(15) 0.0331(6) Uani 1 1 d . . .
H7A H 0.0803 0.3970 0.3324 0.050 Uiso 1 1 calc R . .
H7B H 0.0904 0.4485 0.3997 0.050 Uiso 1 1 calc R . .
H7C H 0.1597 0.4156 0.3605 0.050 Uiso 1 1 calc R . .
N2 N 0.14189(11) 0.56788(10) 0.32477(10) 0.0192(4) Uani 1 1 d . . .
C8 C 0.16864(14) 0.58958(12) 0.39315(12) 0.0212(4) Uani 1 1 d . . .
H8A H 0.2212 0.5994 0.3909 0.025 Uiso 1 1 calc R . .
H8B H 0.1601 0.5495 0.4274 0.025 Uiso 1 1 calc R . .
N3 N 0.13002(10) 0.65623(10) 0.41420(9) 0.0165(3) Uani 1 1 d . . .
C9 C 0.12298(12) 0.71877(11) 0.37110(10) 0.0150(4) Uani 1 1 d . . .
C10 C 0.08004(12) 0.76470(12) 0.40960(11) 0.0167(4) Uani 1 1 d . . .
H10 H 0.0641 0.8123 0.3953 0.020 Uiso 1 1 calc R . .
N4 N 0.06310(11) 0.73129(10) 0.47298(9) 0.0177(3) Uani 1 1 d . . .
C12 C 0.01430(14) 0.76118(14) 0.52747(11) 0.0237(5) Uani 1 1 d . . .
H12 H 0.0324 0.7436 0.5738 0.028 Uiso 1 1 calc R . .
C13 C 0.01523(17) 0.84484(15) 0.52831(14) 0.0326(6) Uani 1 1 d . . .
H13A H 0.0654 0.8623 0.5290 0.049 Uiso 1 1 calc R . .
H13B H -0.0100 0.8627 0.5701 0.049 Uiso 1 1 calc R . .
H13C H -0.0091 0.8637 0.4864 0.049 Uiso 1 1 calc R . .
C14 C -0.06137(17) 0.73034(19) 0.51732(17) 0.0404(7) Uani 1 1 d . . .
H14A H -0.0817 0.7494 0.4736 0.061 Uiso 1 1 calc R . .
H14B H -0.0921 0.7455 0.5565 0.061 Uiso 1 1 calc R . .
H14C H -0.0592 0.6762 0.5153 0.061 Uiso 1 1 calc R . .
C11 C 0.09365(12) 0.66456(12) 0.47474(11) 0.0180(4) Uani 1 1 d . . .
C15 C 0.08716(15) 0.60860(14) 0.53143(12) 0.0255(5) Uani 1 1 d . . .
H15A H 0.0781 0.6337 0.5760 0.038 Uiso 1 1 calc R . .
H15B H 0.1321 0.5802 0.5346 0.038 Uiso 1 1 calc R . .
H15C H 0.0469 0.5751 0.5210 0.038 Uiso 1 1 calc R . .
N5 N 0.18791(10) 0.83994(9) 0.26946(9) 0.0153(3) Uani 1 1 d . . .
C16 C 0.18261(13) 0.88868(12) 0.32226(11) 0.0192(4) Uani 1 1 d . . .
H16 H 0.1709 0.8708 0.3676 0.023 Uiso 1 1 calc R . .
C17 C 0.19355(13) 0.96400(12) 0.31332(12) 0.0219(4) Uani 1 1 d . . .
H17 H 0.1888 0.9970 0.3517 0.026 Uiso 1 1 calc R . .
C18 C 0.21147(14) 0.99037(12) 0.24763(13) 0.0240(5) Uani 1 1 d . . .
H18 H 0.2184 1.0418 0.2401 0.029 Uiso 1 1 calc R . .
C19 C 0.21914(14) 0.94043(12) 0.19302(12) 0.0216(4) Uani 1 1 d . . .
H19 H 0.2321 0.9571 0.1476 0.026 Uiso 1 1 calc R . .
C20 C 0.20759(12) 0.86534(11) 0.20567(11) 0.0173(4) Uani 1 1 d . . .
C21 C 0.21821(12) 0.80857(11) 0.15147(10) 0.0164(4) Uani 1 1 d . . .
C22 C 0.24454(13) 0.82567(13) 0.08505(11) 0.0210(4) Uani 1 1 d . . .
H22 H 0.2567 0.8752 0.0735 0.025 Uiso 1 1 calc R . .
C23 C 0.25285(14) 0.76994(14) 0.03627(11) 0.0223(4) Uani 1 1 d . . .
H23 H 0.2698 0.7808 -0.0095 0.027 Uiso 1 1 calc R . .
C24 C 0.23614(13) 0.69834(14) 0.05500(12) 0.0230(4) Uani 1 1 d . . .
H24 H 0.2413 0.6590 0.0224 0.028 Uiso 1 1 calc R . .
C25 C 0.21161(12) 0.68477(12) 0.12235(11) 0.0190(4) Uani 1 1 d . . .
H25 H 0.2008 0.6353 0.1353 0.023 Uiso 1 1 calc R . .
N6 N 0.20243(10) 0.73842(10) 0.17010(9) 0.0157(3) Uani 1 1 d . . .
I3A I 0.311156(19) 0.494377(11) 0.508897(9) 0.03006(9) Uani 0.9411(13) 1 d P A
1
I3B I 0.2758(4) 0.4815(3) 0.5177(3) 0.0495(13) Uiso 0.0589(13) 1 d P A 2
N7 N 0.48466(17) 0.54562(16) 0.09765(16) 0.0461(7) Uani 1 1 d . . .
C26 C 0.44778(15) 0.58609(15) 0.12538(14) 0.0296(5) Uani 1 1 d . . .
C27 C 0.4032(2) 0.6398(2) 0.1601(2) 0.0532(9) Uani 1 1 d . . .
H27A H 0.3966 0.6254 0.2091 0.080 Uiso 1 1 calc R . .
H27B H 0.3560 0.6423 0.1370 0.080 Uiso 1 1 calc R . .
H27C H 0.4266 0.6884 0.1580 0.080 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
Rh C9 2.006(2) . ?
Rh C1 2.011(2) . ?
Rh N5 2.1263(17) . ?
Rh N6 2.1273(18) . ?
Rh I1 2.6543(2) . ?
Rh I2 2.6810(2) . ?
C1 C2 1.368(3) . ?
C1 N2 1.404(3) . ?
C2 N1 1.394(3) . ?
C2 H2 0.9500 . ?
N1 C3 1.331(3) . ?
N1 C4 1.492(3) . ?
C4 C5 1.521(3) . ?
C4 C6 1.523(4) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 N2 1.350(3) . ?
C3 C7 1.489(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N2 C8 1.453(3) . ?
C8 N3 1.458(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N3 C11 1.348(3) . ?
N3 C9 1.406(3) . ?
C9 C10 1.365(3) . ?
C10 N4 1.390(3) . ?
C10 H10 0.9500 . ?
N4 C11 1.333(3) . ?
N4 C12 1.481(3) . ?
C12 C13 1.513(4) . ?
C12 C14 1.519(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 C15 1.488(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N5 C16 1.344(3) . ?
N5 C20 1.354(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.473(3) . ?
C21 N6 1.350(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 N6 1.344(3) . ?
C25 H25 0.9500 . ?
N7 C26 1.133(4) . ?
C26 C27 1.438(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Rh C1 84.14(8) . . ?
C9 Rh N5 99.99(7) . . ?
C1 Rh N5 174.95(8) . . ?
C9 Rh N6 176.84(8) . . ?
C1 Rh N6 98.48(8) . . ?
N5 Rh N6 77.30(7) . . ?
C9 Rh I1 89.88(6) . . ?
C1 Rh I1 89.42(6) . . ?
N5 Rh I1 87.69(5) . . ?
N6 Rh I1 88.39(5) . . ?
C9 Rh I2 92.87(6) . . ?
C1 Rh I2 96.96(6) . . ?
N5 Rh I2 85.79(5) . . ?
N6 Rh I2 88.57(5) . . ?
I1 Rh I2 173.271(8) . . ?
C2 C1 N2 103.38(18) . . ?
C2 C1 Rh 131.65(16) . . ?
N2 C1 Rh 124.56(15) . . ?
C1 C2 N1 109.5(2) . . ?
C1 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C3 N1 C2 108.58(19) . . ?
C3 N1 C4 125.7(2) . . ?
C2 N1 C4 125.6(2) . . ?
N1 C4 C5 110.4(2) . . ?
N1 C4 C6 110.38(19) . . ?
C5 C4 C6 111.6(2) . . ?
N1 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C3 N2 107.24(19) . . ?
N1 C3 C7 126.3(2) . . ?
N2 C3 C7 126.4(2) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 N2 C1 111.32(19) . . ?
C3 N2 C8 125.71(19) . . ?
C1 N2 C8 122.67(17) . . ?
N2 C8 N3 107.78(18) . . ?
N2 C8 H8A 110.2 . . ?
N3 C8 H8A 110.1 . . ?
N2 C8 H8B 110.2 . . ?
N3 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
C11 N3 C9 111.59(18) . . ?
C11 N3 C8 125.05(18) . . ?
C9 N3 C8 123.27(17) . . ?
C10 C9 N3 103.12(17) . . ?
C10 C9 Rh 132.66(15) . . ?
N3 C9 Rh 123.98(15) . . ?
C9 C10 N4 109.71(18) . . ?
C9 C10 H10 125.1 . . ?
N4 C10 H10 125.1 . . ?
C11 N4 C10 108.66(18) . . ?
C11 N4 C12 124.81(18) . . ?
C10 N4 C12 126.34(19) . . ?
N4 C12 C13 111.4(2) . . ?
N4 C12 C14 109.7(2) . . ?
C13 C12 C14 112.3(2) . . ?
N4 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C11 N3 106.92(18) . . ?
N4 C11 C15 126.9(2) . . ?
N3 C11 C15 126.2(2) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N5 C20 118.32(18) . . ?
C16 N5 Rh 126.49(14) . . ?
C20 N5 Rh 115.10(13) . . ?
N5 C16 C17 122.7(2) . . ?
N5 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N5 C20 C19 121.8(2) . . ?
N5 C20 C21 115.72(18) . . ?
C19 C20 C21 122.41(19) . . ?
N6 C21 C22 121.62(19) . . ?
N6 C21 C20 116.15(18) . . ?
C22 C21 C20 122.22(19) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N6 C25 C24 123.0(2) . . ?
N6 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 N6 C21 118.17(18) . . ?
C25 N6 Rh 126.65(15) . . ?
C21 N6 Rh 115.17(14) . . ?
N7 C26 C27 177.6(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C9 Rh C1 C2 135.4(2) . . . . ?
N6 Rh C1 C2 -42.8(2) . . . . ?
I1 Rh C1 C2 45.5(2) . . . . ?
I2 Rh C1 C2 -132.4(2) . . . . ?
C9 Rh C1 N2 -36.00(19) . . . . ?
N6 Rh C1 N2 145.78(18) . . . . ?
I1 Rh C1 N2 -125.93(18) . . . . ?
I2 Rh C1 N2 56.19(19) . . . . ?
N2 C1 C2 N1 0.3(2) . . . . ?
Rh C1 C2 N1 -172.50(17) . . . . ?
C1 C2 N1 C3 -0.3(3) . . . . ?
C1 C2 N1 C4 175.1(2) . . . . ?
C3 N1 C4 C5 -82.9(3) . . . . ?
C2 N1 C4 C5 102.5(3) . . . . ?
C3 N1 C4 C6 153.3(2) . . . . ?
C2 N1 C4 C6 -21.4(3) . . . . ?
C2 N1 C3 N2 0.3(3) . . . . ?
C4 N1 C3 N2 -175.2(2) . . . . ?
C2 N1 C3 C7 -178.6(2) . . . . ?
C4 N1 C3 C7 6.0(4) . . . . ?
N1 C3 N2 C1 -0.1(3) . . . . ?
C7 C3 N2 C1 178.8(2) . . . . ?
N1 C3 N2 C8 173.8(2) . . . . ?
C7 C3 N2 C8 -7.4(4) . . . . ?
C2 C1 N2 C3 -0.1(3) . . . . ?
Rh C1 N2 C3 173.33(17) . . . . ?
C2 C1 N2 C8 -174.2(2) . . . . ?
Rh C1 N2 C8 -0.7(3) . . . . ?
C3 N2 C8 N3 -123.7(2) . . . . ?
C1 N2 C8 N3 49.5(3) . . . . ?
N2 C8 N3 C11 126.0(2) . . . . ?
N2 C8 N3 C9 -50.2(3) . . . . ?
C11 N3 C9 C10 -0.2(2) . . . . ?
C8 N3 C9 C10 176.5(2) . . . . ?
C11 N3 C9 Rh -175.18(15) . . . . ?
C8 N3 C9 Rh 1.5(3) . . . . ?
C1 Rh C9 C10 -138.0(2) . . . . ?
N5 Rh C9 C10 39.1(2) . . . . ?
I1 Rh C9 C10 -48.6(2) . . . . ?
I2 Rh C9 C10 125.3(2) . . . . ?
C1 Rh C9 N3 35.39(18) . . . . ?
N5 Rh C9 N3 -147.55(17) . . . . ?
I1 Rh C9 N3 124.82(17) . . . . ?
I2 Rh C9 N3 -61.32(17) . . . . ?
N3 C9 C10 N4 0.7(2) . . . . ?
Rh C9 C10 N4 175.04(16) . . . . ?
C9 C10 N4 C11 -1.0(3) . . . . ?
C9 C10 N4 C12 -176.1(2) . . . . ?
C11 N4 C12 C13 154.8(2) . . . . ?
C10 N4 C12 C13 -30.8(3) . . . . ?
C11 N4 C12 C14 -80.2(3) . . . . ?
C10 N4 C12 C14 94.2(3) . . . . ?
C10 N4 C11 N3 0.8(2) . . . . ?
C12 N4 C11 N3 176.1(2) . . . . ?
C10 N4 C11 C15 -177.3(2) . . . . ?
C12 N4 C11 C15 -2.1(4) . . . . ?
C9 N3 C11 N4 -0.4(2) . . . . ?
C8 N3 C11 N4 -177.0(2) . . . . ?
C9 N3 C11 C15 177.8(2) . . . . ?
C8 N3 C11 C15 1.2(4) . . . . ?
C9 Rh N5 C16 4.8(2) . . . . ?
N6 Rh N5 C16 -176.8(2) . . . . ?
I1 Rh N5 C16 94.30(19) . . . . ?
I2 Rh N5 C16 -87.34(19) . . . . ?
C9 Rh N5 C20 -171.55(16) . . . . ?
N6 Rh N5 C20 6.79(15) . . . . ?
I1 Rh N5 C20 -82.08(15) . . . . ?
I2 Rh N5 C20 96.27(15) . . . . ?
C20 N5 C16 C17 2.7(3) . . . . ?
Rh N5 C16 C17 -173.56(18) . . . . ?
N5 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C16 N5 C20 C19 -2.9(3) . . . . ?
Rh N5 C20 C19 173.80(18) . . . . ?
C16 N5 C20 C21 175.2(2) . . . . ?
Rh N5 C20 C21 -8.1(2) . . . . ?
C18 C19 C20 N5 1.1(4) . . . . ?
C18 C19 C20 C21 -176.9(2) . . . . ?
N5 C20 C21 N6 4.3(3) . . . . ?
C19 C20 C21 N6 -177.6(2) . . . . ?
N5 C20 C21 C22 -174.3(2) . . . . ?
C19 C20 C21 C22 3.8(4) . . . . ?
N6 C21 C22 C23 1.9(3) . . . . ?
C20 C21 C22 C23 -179.6(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 N6 0.9(4) . . . . ?
C24 C25 N6 C21 -0.3(3) . . . . ?
C24 C25 N6 Rh 178.18(18) . . . . ?
C22 C21 N6 C25 -1.1(3) . . . . ?
C20 C21 N6 C25 -179.7(2) . . . . ?
C22 C21 N6 Rh -179.74(17) . . . . ?
C20 C21 N6 Rh 1.6(2) . . . . ?
C1 Rh N6 C25 -5.8(2) . . . . ?
N5 Rh N6 C25 177.1(2) . . . . ?
I1 Rh N6 C25 -94.93(18) . . . . ?
I2 Rh N6 C25 91.07(18) . . . . ?
C1 Rh N6 C21 172.77(16) . . . . ?
N5 Rh N6 C21 -4.40(15) . . . . ?
I1 Rh N6 C21 83.59(15) . . . . ?
I2 Rh N6 C21 -90.40(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.120
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_alb334sqz_4
_database_code_depnum_ccdc_archive 'CCDC 1437164'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H35 I N7 Rh, 2 (I), 2 (C H2 Cl2)'
_chemical_formula_sum            'C32 H39 Cl4 I3 N7 Rh'
_chemical_formula_weight         1147.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.0304(3)
_cell_length_b                   13.3992(4)
_cell_length_c                   14.0098(4)
_cell_angle_alpha                85.577(3)
_cell_angle_beta                 78.000(3)
_cell_angle_gamma                80.837(3)
_cell_volume                     1997.46(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29090
_cell_measurement_theta_min      3.1980
_cell_measurement_theta_max      76.1000

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.2880
_exptl_crystal_size_mid          0.1335
_exptl_crystal_size_min          0.0384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    24.378
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 The PLATON "squeeze" procedure was used to treat regions of diffuse 
 solvent(s) which could not be modelled in terms of atomic sites. The 
 number of electrons thus located, 179 per unit cell, is included 
 in the formula, formula weight, calculated density, μ and F(000). 
 This residual electron density was assigned to 4 molecules of dichloromethane 
 per unit cell. 4 dichloromethanes would give 168 e⁻. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81077
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         77.29
_reflns_number_total             8346
_reflns_number_gt                7797
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_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)+(0.0723P)²+8.5261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8346
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Rh Rh 0.66776(4) 0.73321(3) 0.85963(3) 0.03076(11) Uani 1 1 d . . .
I1 I 0.44097(3) 0.71452(3) 0.97993(2) 0.03894(11) Uani 1 1 d . . .
C1 C 0.8357(5) 0.7406(4) 0.7718(4) 0.0328(11) Uani 1 1 d . . .
C2 C 0.9444(5) 0.7610(4) 0.7922(4) 0.0360(11) Uani 1 1 d . . .
H2 H 0.9560 0.7763 0.8545 0.043 Uiso 1 1 calc R . .
N1 N 1.0358(5) 0.7559(4) 0.7068(3) 0.0360(10) Uani 1 1 d . . .
C4 C 1.1687(5) 0.7705(5) 0.6985(4) 0.0400(12) Uani 1 1 d . . .
H4 H 1.2057 0.7814 0.6277 0.048 Uiso 1 1 calc R . .
C5 C 1.2403(7) 0.6770(7) 0.7362(7) 0.068(2) Uani 1 1 d . . .
H5A H 1.2128 0.6696 0.8072 0.102 Uiso 1 1 calc R . .
H5B H 1.3300 0.6822 0.7204 0.102 Uiso 1 1 calc R . .
H5C H 1.2253 0.6180 0.7057 0.102 Uiso 1 1 calc R . .
C6 C 1.1723(8) 0.8653(8) 0.7505(7) 0.075(3) Uani 1 1 d . . .
H6A H 1.1152 0.9217 0.7282 0.113 Uiso 1 1 calc R . .
H6B H 1.2577 0.8820 0.7357 0.113 Uiso 1 1 calc R . .
H6C H 1.1464 0.8531 0.8212 0.113 Uiso 1 1 calc R . .
C3 C 0.9848(5) 0.7318(4) 0.6346(4) 0.0346(11) Uani 1 1 d . . .
C7 C 1.0471(6) 0.7187(5) 0.5304(4) 0.0441(13) Uani 1 1 d . . .
H7A H 1.1376 0.7173 0.5236 0.066 Uiso 1 1 calc R . .
H7B H 1.0138 0.7752 0.4901 0.066 Uiso 1 1 calc R . .
H7C H 1.0309 0.6550 0.5091 0.066 Uiso 1 1 calc R . .
N2 N 0.8642(4) 0.7231(4) 0.6720(3) 0.0334(9) Uani 1 1 d . . .
C8 C 0.7736(5) 0.7051(4) 0.6158(4) 0.0359(11) Uani 1 1 d . . .
H8A H 0.7185 0.7692 0.6053 0.043 Uiso 1 1 calc R . .
H8B H 0.8180 0.6804 0.5512 0.043 Uiso 1 1 calc R . .
N3 N 0.6986(4) 0.6306(3) 0.6673(3) 0.0319(9) Uani 1 1 d . . .
C9 C 0.6402(5) 0.6346(4) 0.7663(4) 0.0316(10) Uani 1 1 d . . .
C10 C 0.5771(5) 0.5526(4) 0.7822(4) 0.0358(11) Uani 1 1 d . . .
H10 H 0.5271 0.5331 0.8424 0.043 Uiso 1 1 calc R . .
N4 N 0.5984(4) 0.5025(4) 0.6951(3) 0.0343(9) Uani 1 1 d . . .
C12 C 0.5596(5) 0.4036(4) 0.6831(4) 0.0347(11) Uani 1 1 d . . .
H12 H 0.5550 0.3991 0.6130 0.042 Uiso 1 1 calc R . .
C13 C 0.6585(6) 0.3187(5) 0.7086(5) 0.0447(13) Uani 1 1 d . . .
H13A H 0.7408 0.3288 0.6697 0.067 Uiso 1 1 calc R . .
H13B H 0.6382 0.2536 0.6944 0.067 Uiso 1 1 calc R . .
H13C H 0.6603 0.3193 0.7782 0.067 Uiso 1 1 calc R . .
C14 C 0.4313(6) 0.3965(5) 0.7451(5) 0.0460(14) Uani 1 1 d . . .
H14A H 0.4365 0.3919 0.8143 0.069 Uiso 1 1 calc R . .
H14B H 0.4012 0.3361 0.7291 0.069 Uiso 1 1 calc R . .
H14C H 0.3731 0.4568 0.7320 0.069 Uiso 1 1 calc R . .
C11 C 0.6723(5) 0.5511(4) 0.6257(4) 0.0331(11) Uani 1 1 d . . .
C15 C 0.7168(6) 0.5248(5) 0.5215(4) 0.0407(13) Uani 1 1 d . . .
H15A H 0.7041 0.4553 0.5141 0.061 Uiso 1 1 calc R . .
H15B H 0.8061 0.5304 0.5015 0.061 Uiso 1 1 calc R . .
H15C H 0.6693 0.5714 0.4804 0.061 Uiso 1 1 calc R . .
N5 N 0.7526(4) 0.6291(4) 0.9506(3) 0.0346(9) Uani 1 1 d . . .
C16 C 0.7774(5) 0.5304(4) 0.9449(4) 0.0373(12) Uani 1 1 d . . .
H16 H 0.7565 0.5007 0.8922 0.045 Uiso 1 1 calc R . .
C17 C 0.8327(6) 0.4670(5) 1.0123(5) 0.0452(13) Uani 1 1 d . . .
H17 H 0.8473 0.3957 1.0071 0.054 Uiso 1 1 calc R . .
C18 C 0.8667(6) 0.5127(5) 1.0888(4) 0.0444(14) Uani 1 1 d . . .
H18 H 0.9060 0.4728 1.1361 0.053 Uiso 1 1 calc R . .
C19 C 0.8413(6) 0.6159(5) 1.0929(4) 0.0435(13) Uani 1 1 d . . .
H19 H 0.8646 0.6474 1.1435 0.052 Uiso 1 1 calc R . .
C20 C 0.7836(5) 0.6752(5) 1.0267(4) 0.0356(11) Uani 1 1 d . . .
C21 C 0.7531(5) 0.7850(5) 1.0273(4) 0.0384(12) Uani 1 1 d . . .
N6 N 0.7008(4) 0.8267(4) 0.9526(3) 0.0345(9) Uani 1 1 d . . .
C22 C 0.7727(7) 0.8503(5) 1.0940(5) 0.0493(15) Uani 1 1 d . . .
H22 H 0.8068 0.8237 1.1492 0.059 Uiso 1 1 calc R . .
C23 C 0.7423(7) 0.9536(5) 1.0793(5) 0.0523(16) Uani 1 1 d . . .
H23 H 0.7558 0.9980 1.1245 0.063 Uiso 1 1 calc R . .
C24 C 0.6925(7) 0.9929(5) 0.9996(5) 0.0476(14) Uani 1 1 d . . .
H24 H 0.6741 1.0640 0.9882 0.057 Uiso 1 1 calc R . .
C25 C 0.6698(5) 0.9269(4) 0.9364(4) 0.0366(12) Uani 1 1 d . . .
C26 C 0.6105(6) 0.9515(4) 0.8507(4) 0.0384(12) Uani 1 1 d . . .
N7 N 0.5939(4) 0.8711(3) 0.8031(3) 0.0345(9) Uani 1 1 d . . .
C27 C 0.5698(6) 1.0502(5) 0.8200(5) 0.0439(13) Uani 1 1 d . . .
H27 H 0.5812 1.1058 0.8537 0.053 Uiso 1 1 calc R . .
C28 C 0.5130(7) 1.0664(5) 0.7402(5) 0.0494(15) Uani 1 1 d . . .
H28 H 0.4873 1.1335 0.7173 0.059 Uiso 1 1 calc R . .
C29 C 0.4938(7) 0.9856(5) 0.6943(5) 0.0484(15) Uani 1 1 d . . .
H29 H 0.4528 0.9957 0.6402 0.058 Uiso 1 1 calc R . .
C30 C 0.5355(6) 0.8874(5) 0.7281(4) 0.0392(12) Uani 1 1 d . . .
H30 H 0.5217 0.8311 0.6966 0.047 Uiso 1 1 calc R . .
I2A I 0.99084(6) 0.44651(6) 0.68656(3) 0.0418(2) Uani 0.952(3) 1 d P A 1
I2B I 1.0279(15) 0.4012(15) 0.6802(9) 0.054(4) Uiso 0.048(3) 1 d P A 2
I3A I 0.47549(5) 0.77532(5) 0.50515(3) 0.0431(2) Uani 0.940(3) 1 d P B 1
I3B I 0.4333(14) 0.8225(13) 0.5057(9) 0.074(4) Uiso 0.060(3) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N6 1.998(4) . ?
Rh C1 2.011(5) . ?
Rh C9 2.026(5) . ?
Rh N5 2.062(5) . ?
Rh N7 2.066(5) . ?
Rh I1 2.7464(5) . ?
C1 C2 1.361(7) . ?
C1 N2 1.398(7) . ?
C2 N1 1.394(7) . ?
C2 H2 0.9500 . ?
N1 C3 1.337(7) . ?
N1 C4 1.488(7) . ?
C4 C5 1.492(10) . ?
C4 C6 1.523(10) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 N2 1.345(7) . ?
C3 C7 1.489(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N2 C8 1.452(7) . ?
C8 N3 1.450(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N3 C11 1.350(7) . ?
N3 C9 1.404(6) . ?
C9 C10 1.373(7) . ?
C10 N4 1.396(7) . ?
C10 H10 0.9500 . ?
N4 C11 1.333(7) . ?
N4 C12 1.489(7) . ?
C12 C14 1.511(8) . ?
C12 C13 1.522(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 C15 1.490(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N5 C16 1.312(8) . ?
N5 C20 1.398(7) . ?
C16 C17 1.392(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.457(9) . ?
C21 N6 1.341(8) . ?
C21 C22 1.398(8) . ?
N6 C25 1.345(8) . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.474(8) . ?
C26 N7 1.365(7) . ?
C26 C27 1.392(9) . ?
N7 C30 1.330(7) . ?
C27 C28 1.379(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Rh C1 91.8(2) . . ?
N6 Rh C9 177.8(2) . . ?
C1 Rh C9 87.0(2) . . ?
N6 Rh N5 80.3(2) . . ?
C1 Rh N5 89.7(2) . . ?
C9 Rh N5 97.7(2) . . ?
N6 Rh N7 79.38(19) . . ?
C1 Rh N7 91.3(2) . . ?
C9 Rh N7 102.6(2) . . ?
N5 Rh N7 159.73(19) . . ?
N6 Rh I1 89.54(13) . . ?
C1 Rh I1 177.61(16) . . ?
C9 Rh I1 91.52(15) . . ?
N5 Rh I1 88.65(12) . . ?
N7 Rh I1 90.83(13) . . ?
C2 C1 N2 104.6(5) . . ?
C2 C1 Rh 130.4(4) . . ?
N2 C1 Rh 124.9(4) . . ?
C1 C2 N1 108.9(5) . . ?
C1 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C3 N1 C2 108.2(4) . . ?
C3 N1 C4 126.0(5) . . ?
C2 N1 C4 125.8(5) . . ?
N1 C4 C5 109.6(5) . . ?
N1 C4 C6 109.1(5) . . ?
C5 C4 C6 113.8(7) . . ?
N1 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C3 N2 107.8(5) . . ?
N1 C3 C7 127.2(5) . . ?
N2 C3 C7 125.0(5) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 N2 C1 110.4(4) . . ?
C3 N2 C8 125.0(4) . . ?
C1 N2 C8 124.4(5) . . ?
N3 C8 N2 110.1(4) . . ?
N3 C8 H8A 109.6 . . ?
N2 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
N2 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C11 N3 C9 111.5(4) . . ?
C11 N3 C8 124.5(4) . . ?
C9 N3 C8 123.9(4) . . ?
C10 C9 N3 103.7(4) . . ?
C10 C9 Rh 131.3(4) . . ?
N3 C9 Rh 124.6(4) . . ?
C9 C10 N4 108.7(5) . . ?
C9 C10 H10 125.6 . . ?
N4 C10 H10 125.6 . . ?
C11 N4 C10 109.3(4) . . ?
C11 N4 C12 124.3(4) . . ?
C10 N4 C12 126.1(4) . . ?
N4 C12 C14 110.2(5) . . ?
N4 C12 C13 108.9(5) . . ?
C14 C12 C13 112.3(5) . . ?
N4 C12 H12 108.4 . . ?
C14 C12 H12 108.4 . . ?
C13 C12 H12 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C11 N3 106.8(4) . . ?
N4 C11 C15 127.2(5) . . ?
N3 C11 C15 126.0(5) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N5 C20 119.8(5) . . ?
C16 N5 Rh 128.3(4) . . ?
C20 N5 Rh 111.9(4) . . ?
N5 C16 C17 123.3(6) . . ?
N5 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 118.2(6) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 122.3(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 N5 118.8(5) . . ?
C19 C20 C21 125.0(5) . . ?
N5 C20 C21 116.2(5) . . ?
N6 C21 C22 117.5(6) . . ?
N6 C21 C20 114.0(5) . . ?
C22 C21 C20 128.5(6) . . ?
C21 N6 C25 124.2(5) . . ?
C21 N6 Rh 117.5(4) . . ?
C25 N6 Rh 118.3(4) . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N6 C25 C24 119.2(6) . . ?
N6 C25 C26 112.8(5) . . ?
C24 C25 C26 128.0(6) . . ?
N7 C26 C27 120.7(5) . . ?
N7 C26 C25 116.1(5) . . ?
C27 C26 C25 123.1(5) . . ?
C30 N7 C26 119.5(5) . . ?
C30 N7 Rh 127.2(4) . . ?
C26 N7 Rh 113.3(4) . . ?
C28 C27 C26 119.4(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N7 C30 C29 121.7(6) . . ?
N7 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Rh C1 C2 25.7(6) . . . . ?
C9 Rh C1 C2 -152.4(6) . . . . ?
N5 Rh C1 C2 -54.6(6) . . . . ?
N7 Rh C1 C2 105.1(6) . . . . ?
N6 Rh C1 N2 -155.2(5) . . . . ?
C9 Rh C1 N2 26.7(5) . . . . ?
N5 Rh C1 N2 124.4(5) . . . . ?
N7 Rh C1 N2 -75.8(5) . . . . ?
N2 C1 C2 N1 0.0(6) . . . . ?
Rh C1 C2 N1 179.2(4) . . . . ?
C1 C2 N1 C3 -0.5(7) . . . . ?
C1 C2 N1 C4 -178.1(5) . . . . ?
C3 N1 C4 C5 -99.6(7) . . . . ?
C2 N1 C4 C5 77.6(8) . . . . ?
C3 N1 C4 C6 135.3(7) . . . . ?
C2 N1 C4 C6 -47.5(8) . . . . ?
C2 N1 C3 N2 0.8(6) . . . . ?
C4 N1 C3 N2 178.4(5) . . . . ?
C2 N1 C3 C7 179.6(6) . . . . ?
C4 N1 C3 C7 -2.8(9) . . . . ?
N1 C3 N2 C1 -0.9(6) . . . . ?
C7 C3 N2 C1 -179.7(6) . . . . ?
N1 C3 N2 C8 175.2(5) . . . . ?
C7 C3 N2 C8 -3.6(9) . . . . ?
C2 C1 N2 C3 0.6(6) . . . . ?
Rh C1 N2 C3 -178.7(4) . . . . ?
C2 C1 N2 C8 -175.6(5) . . . . ?
Rh C1 N2 C8 5.2(8) . . . . ?
C3 N2 C8 N3 137.2(5) . . . . ?
C1 N2 C8 N3 -47.2(7) . . . . ?
N2 C8 N3 C11 -133.7(5) . . . . ?
N2 C8 N3 C9 48.7(7) . . . . ?
C11 N3 C9 C10 0.0(6) . . . . ?
C8 N3 C9 C10 177.9(5) . . . . ?
C11 N3 C9 Rh 173.8(4) . . . . ?
C8 N3 C9 Rh -8.3(8) . . . . ?
C1 Rh C9 C10 146.7(6) . . . . ?
N5 Rh C9 C10 57.5(6) . . . . ?
N7 Rh C9 C10 -122.5(6) . . . . ?
I1 Rh C9 C10 -31.4(6) . . . . ?
C1 Rh C9 N3 -25.2(5) . . . . ?
N5 Rh C9 N3 -114.4(5) . . . . ?
N7 Rh C9 N3 65.5(5) . . . . ?
I1 Rh C9 N3 156.7(4) . . . . ?
N3 C9 C10 N4 0.2(6) . . . . ?
Rh C9 C10 N4 -173.0(4) . . . . ?
C9 C10 N4 C11 -0.3(7) . . . . ?
C9 C10 N4 C12 172.5(5) . . . . ?
C11 N4 C12 C14 -149.3(6) . . . . ?
C10 N4 C12 C14 39.0(8) . . . . ?
C11 N4 C12 C13 87.1(7) . . . . ?
C10 N4 C12 C13 -84.6(7) . . . . ?
C10 N4 C11 N3 0.3(6) . . . . ?
C12 N4 C11 N3 -172.6(5) . . . . ?
C10 N4 C11 C15 -178.9(6) . . . . ?
C12 N4 C11 C15 8.2(9) . . . . ?
C9 N3 C11 N4 -0.2(6) . . . . ?
C8 N3 C11 N4 -178.0(5) . . . . ?
C9 N3 C11 C15 179.0(6) . . . . ?
C8 N3 C11 C15 1.1(9) . . . . ?
N6 Rh N5 C16 -179.1(5) . . . . ?
C1 Rh N5 C16 -87.2(5) . . . . ?
C9 Rh N5 C16 -0.2(5) . . . . ?
N7 Rh N5 C16 179.9(5) . . . . ?
I1 Rh N5 C16 91.1(5) . . . . ?
N6 Rh N5 C20 1.7(3) . . . . ?
C1 Rh N5 C20 93.6(4) . . . . ?
C9 Rh N5 C20 -179.5(4) . . . . ?
N7 Rh N5 C20 0.6(7) . . . . ?
I1 Rh N5 C20 -88.1(3) . . . . ?
C20 N5 C16 C17 0.8(8) . . . . ?
Rh N5 C16 C17 -178.4(4) . . . . ?
N5 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C19 1.0(9) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C19 C20 N5 -1.8(9) . . . . ?
C18 C19 C20 C21 179.5(6) . . . . ?
C16 N5 C20 C19 1.1(8) . . . . ?
Rh N5 C20 C19 -179.6(4) . . . . ?
C16 N5 C20 C21 179.9(5) . . . . ?
Rh N5 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 N6 177.6(5) . . . . ?
N5 C20 C21 N6 -1.1(7) . . . . ?
C19 C20 C21 C22 -1.5(10) . . . . ?
N5 C20 C21 C22 179.7(6) . . . . ?
C22 C21 N6 C25 2.1(8) . . . . ?
C20 C21 N6 C25 -177.2(5) . . . . ?
C22 C21 N6 Rh -178.1(4) . . . . ?
C20 C21 N6 Rh 2.6(6) . . . . ?
C1 Rh N6 C21 -91.8(4) . . . . ?
N5 Rh N6 C21 -2.4(4) . . . . ?
N7 Rh N6 C21 177.2(4) . . . . ?
I1 Rh N6 C21 86.3(4) . . . . ?
C1 Rh N6 C25 88.1(4) . . . . ?
N5 Rh N6 C25 177.4(4) . . . . ?
N7 Rh N6 C25 -3.0(4) . . . . ?
I1 Rh N6 C25 -93.9(4) . . . . ?
N6 C21 C22 C23 -2.2(9) . . . . ?
C20 C21 C22 C23 176.9(6) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C22 C23 C24 C25 2.1(11) . . . . ?
C21 N6 C25 C24 0.2(8) . . . . ?
Rh N6 C25 C24 -179.7(4) . . . . ?
C21 N6 C25 C26 -178.3(5) . . . . ?
Rh N6 C25 C26 1.9(6) . . . . ?
C23 C24 C25 N6 -2.3(9) . . . . ?
C23 C24 C25 C26 176.0(6) . . . . ?
N6 C25 C26 N7 1.3(7) . . . . ?
C24 C25 C26 N7 -177.0(6) . . . . ?
N6 C25 C26 C27 179.7(5) . . . . ?
C24 C25 C26 C27 1.3(10) . . . . ?
C27 C26 N7 C30 -1.7(8) . . . . ?
C25 C26 N7 C30 176.7(5) . . . . ?
C27 C26 N7 Rh 178.0(5) . . . . ?
C25 C26 N7 Rh -3.6(6) . . . . ?
N6 Rh N7 C30 -176.9(5) . . . . ?
C1 Rh N7 C30 91.5(5) . . . . ?
C9 Rh N7 C30 4.2(5) . . . . ?
N5 Rh N7 C30 -175.9(5) . . . . ?
I1 Rh N7 C30 -87.5(5) . . . . ?
N6 Rh N7 C26 3.5(4) . . . . ?
C1 Rh N7 C26 -88.1(4) . . . . ?
C9 Rh N7 C26 -175.4(4) . . . . ?
N5 Rh N7 C26 4.5(8) . . . . ?
I1 Rh N7 C26 92.9(4) . . . . ?
N7 C26 C27 C28 -0.4(9) . . . . ?
C25 C26 C27 C28 -178.7(6) . . . . ?
C26 C27 C28 C29 2.0(10) . . . . ?
C27 C28 C29 C30 -1.6(10) . . . . ?
C26 N7 C30 C29 2.1(9) . . . . ?
Rh N7 C30 C29 -177.5(5) . . . . ?
C28 C29 C30 N7 -0.5(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        77.29
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.151

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.017 451 179 '4 (C H2 Cl2)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 13.06.2014 
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_alb345_2b
_database_code_depnum_ccdc_archive 'CCDC 1437165'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 I2 N6 Rh, I, C H2 Cl2'
_chemical_formula_sum            'C28 H38 Cl2 I3 N6 Rh'
_chemical_formula_weight         1013.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.0534(1)
_cell_length_b                   33.3241(3)
_cell_length_c                   10.6127(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.238(1)
_cell_angle_gamma                90.00
_cell_volume                     3712.75(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27370
_cell_measurement_theta_min      4.5780
_cell_measurement_theta_max      76.1800

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.1373
_exptl_crystal_size_mid          0.1207
_exptl_crystal_size_min          0.0386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    24.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 The C-C bond lengths within the two disorder parts are restrained to be
 equal using SADI.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55077
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         76.95
_reflns_number_total             7742
_reflns_number_gt                7158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
 All C-C bond lengths within the disordered isopropyl group were restrained 
 to be equal using SADI. 
;

_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)+(0.0703P)²+9.0435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7742
_refine_ls_number_parameters     369
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Rh Rh 0.39461(3) 0.641745(9) 0.40092(3) 0.02697(9) Uani 1 1 d . . .
I1 I 0.19791(3) 0.660647(9) 0.18491(3) 0.03459(9) Uani 1 1 d . . .
I2 I 0.57496(3) 0.628494(10) 0.62945(3) 0.03843(10) Uani 1 1 d . . .
C1 C 0.3506(5) 0.58272(14) 0.3759(5) 0.0291(9) Uani 1 1 d . . .
C2 C 0.3175(5) 0.55397(13) 0.4497(5) 0.0297(9) Uani 1 1 d . . .
H2 H 0.3079 0.5581 0.5346 0.036 Uiso 1 1 calc R . .
N1 N 0.2998(4) 0.51741(11) 0.3818(4) 0.0291(8) Uani 1 1 d . . .
C3 C 0.2538(5) 0.47975(14) 0.4254(5) 0.0335(10) Uani 1 1 d . . .
H3 H 0.2490 0.4587 0.3568 0.040 Uiso 1 1 calc R . .
C4 C 0.3464(5) 0.46590(16) 0.5540(6) 0.0385(11) Uani 1 1 d . . .
H4A H 0.4316 0.4637 0.5446 0.058 Uiso 1 1 calc R . .
H4B H 0.3199 0.4396 0.5775 0.058 Uiso 1 1 calc R . .
H4C H 0.3482 0.4853 0.6240 0.058 Uiso 1 1 calc R . .
C5 C 0.1206(5) 0.48644(18) 0.4332(7) 0.0456(13) Uani 1 1 d . . .
H5A H 0.1246 0.5044 0.5076 0.068 Uiso 1 1 calc R . .
H5B H 0.0838 0.4607 0.4467 0.068 Uiso 1 1 calc R . .
H5C H 0.0672 0.4986 0.3504 0.068 Uiso 1 1 calc R . .
C6 C 0.3248(5) 0.52254(14) 0.2678(5) 0.0297(9) Uani 1 1 d . . .
C7 C 0.3280(6) 0.49106(15) 0.1691(5) 0.0385(11) Uani 1 1 d . . .
H7A H 0.2788 0.5001 0.0799 0.058 Uiso 1 1 calc R . .
H7B H 0.2908 0.4662 0.1898 0.058 Uiso 1 1 calc R . .
H7C H 0.4164 0.4862 0.1726 0.058 Uiso 1 1 calc R . .
N2 N 0.3545(4) 0.56156(11) 0.2616(4) 0.0286(8) Uani 1 1 d . . .
C8 C 0.3887(5) 0.57914(14) 0.1524(5) 0.0321(10) Uani 1 1 d . . .
H8A H 0.4005 0.5577 0.0926 0.039 Uiso 1 1 calc R . .
H8B H 0.3198 0.5972 0.1007 0.039 Uiso 1 1 calc R . .
N3 N 0.5051(4) 0.60148(12) 0.2052(4) 0.0308(8) Uani 1 1 d . . .
C9 C 0.5228(5) 0.62968(13) 0.3070(5) 0.0308(9) Uani 1 1 d . . .
C10 C 0.6435(5) 0.64308(15) 0.3266(6) 0.0371(11) Uani 1 1 d . A .
H10 H 0.6863 0.6625 0.3905 0.045 Uiso 1 1 calc R . .
N4 N 0.6941(4) 0.62400(13) 0.2390(5) 0.0373(9) Uani 1 1 d . . .
C11A C 0.8354(10) 0.6294(3) 0.2464(12) 0.031(2) Uiso 0.562(18) 1 d PD A 1
H11A H 0.8412 0.6242 0.1557 0.038 Uiso 0.562(18) 1 calc PR A 1
C12A C 0.9185(10) 0.5997(3) 0.3374(10) 0.042(3) Uiso 0.562(18) 1 d PD A 1
H12A H 0.9147 0.6039 0.4275 0.063 Uiso 0.562(18) 1 calc PR A 1
H12B H 1.0064 0.6031 0.3369 0.063 Uiso 0.562(18) 1 calc PR A 1
H12C H 0.8892 0.5725 0.3079 0.063 Uiso 0.562(18) 1 calc PR A 1
C13A C 0.8774(13) 0.6717(4) 0.2822(15) 0.063(4) Uiso 0.562(18) 1 d PD A 1
H13A H 0.8171 0.6901 0.2224 0.095 Uiso 0.562(18) 1 calc PR A 1
H13B H 0.9623 0.6756 0.2736 0.095 Uiso 0.562(18) 1 calc PR A 1
H13C H 0.8803 0.6770 0.3739 0.095 Uiso 0.562(18) 1 calc PR A 1
C11B C 0.8110(14) 0.6318(4) 0.2063(17) 0.039(4) Uiso 0.438(18) 1 d PD A 2
H11B H 0.8183 0.6139 0.1335 0.047 Uiso 0.438(18) 1 calc PR A 2
C12B C 0.9127(18) 0.6235(7) 0.3329(18) 0.072(6) Uiso 0.438(18) 1 d PD A 2
H12D H 0.9962 0.6276 0.3209 0.109 Uiso 0.438(18) 1 calc PR A 2
H12E H 0.9057 0.5957 0.3596 0.109 Uiso 0.438(18) 1 calc PR A 2
H12F H 0.9034 0.6417 0.4018 0.109 Uiso 0.438(18) 1 calc PR A 2
C13B C 0.828(2) 0.6745(6) 0.177(3) 0.086(7) Uiso 0.438(18) 1 d PD A 2
H13D H 0.8242 0.6911 0.2520 0.129 Uiso 0.438(18) 1 calc PR A 2
H13E H 0.7596 0.6826 0.0971 0.129 Uiso 0.438(18) 1 calc PR A 2
H13F H 0.9105 0.6781 0.1628 0.129 Uiso 0.438(18) 1 calc PR A 2
C14 C 0.6090(5) 0.59810(15) 0.1655(6) 0.0364(11) Uani 1 1 d . A .
C15 C 0.6220(6) 0.57129(17) 0.0588(6) 0.0434(12) Uani 1 1 d . . .
H15A H 0.6907 0.5811 0.0268 0.065 Uiso 1 1 calc R A .
H15B H 0.5418 0.5710 -0.0147 0.065 Uiso 1 1 calc R . .
H15C H 0.6420 0.5440 0.0938 0.065 Uiso 1 1 calc R . .
N5 N 0.2756(4) 0.66035(11) 0.5157(4) 0.0301(8) Uani 1 1 d . . .
C16 C 0.2066(5) 0.63634(15) 0.5679(6) 0.0352(10) Uani 1 1 d . . .
H16 H 0.2045 0.6085 0.5488 0.042 Uiso 1 1 calc R . .
C17 C 0.1383(5) 0.65015(17) 0.6480(6) 0.0398(11) Uani 1 1 d . . .
H17 H 0.0925 0.6320 0.6849 0.048 Uiso 1 1 calc R . .
C18 C 0.1376(5) 0.69116(17) 0.6740(6) 0.0411(12) Uani 1 1 d . . .
C21 C 0.0619(7) 0.7078(2) 0.7589(8) 0.0572(17) Uani 1 1 d . . .
H21A H 0.0720 0.7370 0.7654 0.086 Uiso 1 1 calc R . .
H21B H 0.0930 0.6960 0.8478 0.086 Uiso 1 1 calc R . .
H21C H -0.0284 0.7011 0.7185 0.086 Uiso 1 1 calc R . .
C19 C 0.2106(5) 0.71581(16) 0.6217(6) 0.0387(11) Uani 1 1 d . . .
H19 H 0.2138 0.7438 0.6389 0.046 Uiso 1 1 calc R . .
C20 C 0.2792(5) 0.69986(14) 0.5442(5) 0.0315(9) Uani 1 1 d . . .
C22 C 0.3596(5) 0.72463(14) 0.4860(5) 0.0334(10) Uani 1 1 d . . .
C23 C 0.3661(6) 0.76630(15) 0.4968(5) 0.0383(11) Uani 1 1 d . . .
H23 H 0.3220 0.7797 0.5483 0.046 Uiso 1 1 calc R . .
C24 C 0.4362(6) 0.78839(15) 0.4336(6) 0.0394(11) Uani 1 1 d . . .
C27 C 0.4414(7) 0.83350(17) 0.4391(7) 0.0525(16) Uani 1 1 d . . .
H27A H 0.3570 0.8441 0.4329 0.079 Uiso 1 1 calc R . .
H27B H 0.4674 0.8437 0.3649 0.079 Uiso 1 1 calc R . .
H27C H 0.5031 0.8421 0.5231 0.079 Uiso 1 1 calc R . .
C25 C 0.5020(6) 0.76730(15) 0.3623(6) 0.0397(11) Uani 1 1 d . . .
H25 H 0.5518 0.7811 0.3178 0.048 Uiso 1 1 calc R . .
C26 C 0.4937(5) 0.72589(15) 0.3574(5) 0.0366(11) Uani 1 1 d . . .
H26 H 0.5385 0.7118 0.3081 0.044 Uiso 1 1 calc R . .
N6 N 0.4262(4) 0.70488(12) 0.4182(4) 0.0319(8) Uani 1 1 d . . .
I3 I 0.26607(4) 0.543066(11) 0.80495(3) 0.04746(11) Uani 1 1 d . . .
C28 C 0.0240(7) 0.5708(2) 0.9714(9) 0.068(2) Uani 1 1 d . . .
H28A H 0.0534 0.5516 0.9160 0.082 Uiso 1 1 calc R . .
H28B H 0.0963 0.5887 1.0159 0.082 Uiso 1 1 calc R . .
Cl1 Cl -0.10257(17) 0.59990(6) 0.8682(2) 0.0658(4) Uani 1 1 d . . .
Cl2 Cl -0.0217(2) 0.54408(7) 1.0925(2) 0.0763(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C9 2.011(5) . ?
Rh C1 2.024(5) . ?
Rh N6 2.131(4) . ?
Rh N5 2.145(4) . ?
Rh I2 2.6505(5) . ?
Rh I1 2.6943(5) . ?
C1 C2 1.359(7) . ?
C1 N2 1.415(6) . ?
C2 N1 1.398(6) . ?
C2 H2 0.9500 . ?
N1 C6 1.334(6) . ?
N1 C3 1.481(6) . ?
C3 C4 1.500(7) . ?
C3 C5 1.517(7) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.348(6) . ?
C6 C7 1.490(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N2 C8 1.450(6) . ?
C8 N3 1.440(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N3 C14 1.346(6) . ?
N3 C9 1.399(6) . ?
C9 C10 1.360(7) . ?
C10 N4 1.381(6) . ?
C10 H10 0.9500 . ?
N4 C14 1.334(7) . ?
N4 C11B 1.463(15) . ?
N4 C11A 1.549(11) . ?
C11A C12A 1.483(12) . ?
C11A C13A 1.494(12) . ?
C11A H11A 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C11B C13B 1.479(15) . ?
C11B C12B 1.484(15) . ?
C11B H11B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C15 1.484(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N5 C16 1.339(6) . ?
N5 C20 1.349(6) . ?
C16 C17 1.380(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(8) . ?
C18 C21 1.514(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9500 . ?
C20 C22 1.481(7) . ?
C22 N6 1.351(6) . ?
C22 C23 1.393(7) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 C27 1.505(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 N6 1.328(6) . ?
C26 H26 0.9500 . ?
C28 Cl2 1.763(9) . ?
C28 Cl1 1.771(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Rh C1 85.31(18) . . ?
C9 Rh N6 96.79(17) . . ?
C1 Rh N6 175.56(18) . . ?
C9 Rh N5 172.45(18) . . ?
C1 Rh N5 100.99(17) . . ?
N6 Rh N5 77.22(15) . . ?
C9 Rh I2 88.60(15) . . ?
C1 Rh I2 92.26(14) . . ?
N6 Rh I2 91.70(12) . . ?
N5 Rh I2 87.00(11) . . ?
C9 Rh I1 97.52(15) . . ?
C1 Rh I1 91.07(14) . . ?
N6 Rh I1 84.79(12) . . ?
N5 Rh I1 86.61(11) . . ?
I2 Rh I1 173.258(16) . . ?
C2 C1 N2 103.2(4) . . ?
C2 C1 Rh 135.0(4) . . ?
N2 C1 Rh 121.8(3) . . ?
C1 C2 N1 109.7(4) . . ?
C1 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C6 N1 C2 108.7(4) . . ?
C6 N1 C3 125.5(4) . . ?
C2 N1 C3 125.7(4) . . ?
N1 C3 C4 110.0(4) . . ?
N1 C3 C5 109.0(4) . . ?
C4 C3 C5 113.1(5) . . ?
N1 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C5 C3 H3 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 N2 106.9(4) . . ?
N1 C6 C7 127.2(4) . . ?
N2 C6 C7 125.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 N2 C1 111.5(4) . . ?
C6 N2 C8 123.9(4) . . ?
C1 N2 C8 124.7(4) . . ?
N3 C8 N2 108.8(4) . . ?
N3 C8 H8A 109.9 . . ?
N2 C8 H8A 109.9 . . ?
N3 C8 H8B 109.9 . . ?
N2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C14 N3 C9 111.8(4) . . ?
C14 N3 C8 125.5(4) . . ?
C9 N3 C8 122.7(4) . . ?
C10 C9 N3 103.4(4) . . ?
C10 C9 Rh 131.9(4) . . ?
N3 C9 Rh 124.6(3) . . ?
C9 C10 N4 109.3(5) . . ?
C9 C10 H10 125.4 . . ?
N4 C10 H10 125.4 . . ?
C14 N4 C10 109.3(4) . . ?
C14 N4 C11B 119.4(7) . . ?
C10 N4 C11B 130.7(7) . . ?
C14 N4 C11A 128.4(5) . . ?
C10 N4 C11A 121.8(6) . . ?
C12A C11A C13A 112.6(10) . . ?
C12A C11A N4 111.4(8) . . ?
C13A C11A N4 110.5(8) . . ?
C12A C11A H11A 107.4 . . ?
C13A C11A H11A 107.4 . . ?
N4 C11A H11A 107.4 . . ?
N4 C11B C13B 113.5(13) . . ?
N4 C11B C12B 103.1(13) . . ?
C13B C11B C12B 105.1(16) . . ?
N4 C11B H11B 111.5 . . ?
C13B C11B H11B 111.5 . . ?
C12B C11B H11B 111.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N4 C14 N3 106.1(4) . . ?
N4 C14 C15 128.1(5) . . ?
N3 C14 C15 125.8(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N5 C20 118.1(4) . . ?
C16 N5 Rh 126.3(3) . . ?
C20 N5 Rh 115.4(3) . . ?
N5 C16 C17 123.2(5) . . ?
N5 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 117.5(5) . . ?
C19 C18 C21 121.5(5) . . ?
C17 C18 C21 121.0(5) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N5 C20 C19 121.5(5) . . ?
N5 C20 C22 115.5(4) . . ?
C19 C20 C22 123.0(4) . . ?
N6 C22 C23 120.5(5) . . ?
N6 C22 C20 116.6(4) . . ?
C23 C22 C20 122.9(4) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 C27 122.1(5) . . ?
C25 C24 C27 120.4(5) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N6 C26 C25 123.3(5) . . ?
N6 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 N6 C22 119.0(4) . . ?
C26 N6 Rh 125.5(3) . . ?
C22 N6 Rh 115.2(3) . . ?
Cl2 C28 Cl1 112.1(4) . . ?
Cl2 C28 H28A 109.2 . . ?
Cl1 C28 H28A 109.2 . . ?
Cl2 C28 H28B 109.2 . . ?
Cl1 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?

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
C9 Rh C1 C2 142.8(5) . . . . ?
N5 Rh C1 C2 -33.0(5) . . . . ?
I2 Rh C1 C2 54.4(5) . . . . ?
I1 Rh C1 C2 -119.8(5) . . . . ?
C9 Rh C1 N2 -34.7(4) . . . . ?
N5 Rh C1 N2 149.5(4) . . . . ?
I2 Rh C1 N2 -123.1(4) . . . . ?
I1 Rh C1 N2 62.8(4) . . . . ?
N2 C1 C2 N1 -1.2(5) . . . . ?
Rh C1 C2 N1 -179.0(4) . . . . ?
C1 C2 N1 C6 1.7(6) . . . . ?
C1 C2 N1 C3 -175.1(4) . . . . ?
C6 N1 C3 C4 120.7(5) . . . . ?
C2 N1 C3 C4 -63.0(6) . . . . ?
C6 N1 C3 C5 -114.7(5) . . . . ?
C2 N1 C3 C5 61.6(6) . . . . ?
C2 N1 C6 N2 -1.5(5) . . . . ?
C3 N1 C6 N2 175.4(4) . . . . ?
C2 N1 C6 C7 174.9(5) . . . . ?
C3 N1 C6 C7 -8.3(8) . . . . ?
N1 C6 N2 C1 0.8(5) . . . . ?
C7 C6 N2 C1 -175.7(5) . . . . ?
N1 C6 N2 C8 179.6(4) . . . . ?
C7 C6 N2 C8 3.2(8) . . . . ?
C2 C1 N2 C6 0.3(5) . . . . ?
Rh C1 N2 C6 178.4(3) . . . . ?
C2 C1 N2 C8 -178.5(4) . . . . ?
Rh C1 N2 C8 -0.4(6) . . . . ?
C6 N2 C8 N3 -129.7(5) . . . . ?
C1 N2 C8 N3 49.0(6) . . . . ?
N2 C8 N3 C14 129.5(5) . . . . ?
N2 C8 N3 C9 -50.1(6) . . . . ?
C14 N3 C9 C10 -0.1(6) . . . . ?
C8 N3 C9 C10 179.5(4) . . . . ?
C14 N3 C9 Rh -176.7(4) . . . . ?
C8 N3 C9 Rh 3.0(6) . . . . ?
C1 Rh C9 C10 -141.2(5) . . . . ?
N6 Rh C9 C10 42.8(5) . . . . ?
I2 Rh C9 C10 -48.8(5) . . . . ?
I1 Rh C9 C10 128.4(5) . . . . ?
C1 Rh C9 N3 34.3(4) . . . . ?
N6 Rh C9 N3 -141.8(4) . . . . ?
I2 Rh C9 N3 126.7(4) . . . . ?
I1 Rh C9 N3 -56.2(4) . . . . ?
N3 C9 C10 N4 0.8(6) . . . . ?
Rh C9 C10 N4 176.9(4) . . . . ?
C9 C10 N4 C14 -1.2(6) . . . . ?
C9 C10 N4 C11B 169.7(9) . . . . ?
C9 C10 N4 C11A -173.4(6) . . . . ?
C14 N4 C11A C12A -82.3(11) . . . . ?
C10 N4 C11A C12A 88.2(9) . . . . ?
C14 N4 C11A C13A 151.7(8) . . . . ?
C10 N4 C11A C13A -37.7(12) . . . . ?
C14 N4 C11B C13B 121.3(14) . . . . ?
C10 N4 C11B C13B -48.8(18) . . . . ?
C14 N4 C11B C12B -125.5(12) . . . . ?
C10 N4 C11B C12B 64.4(14) . . . . ?
C10 N4 C14 N3 1.0(6) . . . . ?
C11B N4 C14 N3 -171.0(8) . . . . ?
C11A N4 C14 N3 172.6(7) . . . . ?
C10 N4 C14 C15 179.8(5) . . . . ?
C11B N4 C14 C15 7.7(10) . . . . ?
C11A N4 C14 C15 -8.7(10) . . . . ?
C9 N3 C14 N4 -0.6(6) . . . . ?
C8 N3 C14 N4 179.8(4) . . . . ?
C9 N3 C14 C15 -179.3(5) . . . . ?
C8 N3 C14 C15 1.0(8) . . . . ?
C1 Rh N5 C16 7.7(5) . . . . ?
N6 Rh N5 C16 -176.4(5) . . . . ?
I2 Rh N5 C16 -84.0(4) . . . . ?
I1 Rh N5 C16 98.1(4) . . . . ?
C1 Rh N5 C20 -177.1(4) . . . . ?
N6 Rh N5 C20 -1.2(4) . . . . ?
I2 Rh N5 C20 91.2(4) . . . . ?
I1 Rh N5 C20 -86.6(4) . . . . ?
C20 N5 C16 C17 0.6(8) . . . . ?
Rh N5 C16 C17 175.7(4) . . . . ?
N5 C16 C17 C18 1.8(9) . . . . ?
C16 C17 C18 C19 -2.7(9) . . . . ?
C16 C17 C18 C21 178.7(6) . . . . ?
C17 C18 C19 C20 1.3(9) . . . . ?
C21 C18 C19 C20 180.0(6) . . . . ?
C16 N5 C20 C19 -2.0(8) . . . . ?
Rh N5 C20 C19 -177.7(4) . . . . ?
C16 N5 C20 C22 178.7(5) . . . . ?
Rh N5 C20 C22 3.0(6) . . . . ?
C18 C19 C20 N5 1.0(9) . . . . ?
C18 C19 C20 C22 -179.7(5) . . . . ?
N5 C20 C22 N6 -4.0(7) . . . . ?
C19 C20 C22 N6 176.8(5) . . . . ?
N5 C20 C22 C23 174.9(5) . . . . ?
C19 C20 C22 C23 -4.4(9) . . . . ?
N6 C22 C23 C24 2.9(9) . . . . ?
C20 C22 C23 C24 -175.8(5) . . . . ?
C22 C23 C24 C25 -1.7(9) . . . . ?
C22 C23 C24 C27 177.7(6) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C27 C24 C25 C26 -179.0(6) . . . . ?
C24 C25 C26 N6 -0.4(9) . . . . ?
C25 C26 N6 C22 1.6(9) . . . . ?
C25 C26 N6 Rh 174.0(4) . . . . ?
C23 C22 N6 C26 -2.8(8) . . . . ?
C20 C22 N6 C26 176.0(5) . . . . ?
C23 C22 N6 Rh -176.0(4) . . . . ?
C20 C22 N6 Rh 2.9(6) . . . . ?
C9 Rh N6 C26 11.1(5) . . . . ?
N5 Rh N6 C26 -173.6(5) . . . . ?
I2 Rh N6 C26 99.8(4) . . . . ?
I1 Rh N6 C26 -85.9(4) . . . . ?
C9 Rh N6 C22 -176.3(4) . . . . ?
N5 Rh N6 C22 -1.0(4) . . . . ?
I2 Rh N6 C22 -87.5(4) . . . . ?
I1 Rh N6 C22 86.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        76.95
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.145
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
