# 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_alb236sqz_13
_database_code_depnum_ccdc_archive 'CCDC 1477827'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 I N12 Rh, C H2 Cl2'
_chemical_formula_sum            'C43 H44 Cl2 I N12 Rh'
_chemical_formula_weight         1029.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   19.4324(3)
_cell_length_b                   11.1984(2)
_cell_length_c                   20.9143(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.720(2)
_cell_angle_gamma                90.00
_cell_volume                     4335.27(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15759
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      76.4460

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2811
_exptl_crystal_size_mid          0.0398
_exptl_crystal_size_min          0.0142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    10.283
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_T_max  0.868
_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, 184 per unit cell, is included 
 in the formula, formula weight, calculated density, μ and F(000). 
 This residual electron density was assigned to four molecules of 
 dichloromethane per unit cell. Four 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            44951
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         76.91
_reflns_number_total             9021
_reflns_number_gt                7891
_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)+(0.0844P)²+1.6921P] 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         9021
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 0.565255(11) 0.16951(2) 0.790157(12) 0.02045(9) Uani 1 1 d . . .
I I 0.366768(15) 0.65763(3) 0.750966(16) 0.04599(11) Uani 1 1 d . . .
C1 C 0.51534(17) 0.2659(3) 0.84607(17) 0.0253(6) Uani 1 1 d . . .
N1 N 0.56260(16) 0.3349(3) 0.89348(15) 0.0239(6) Uani 1 1 d . . .
C3 C 0.63852(18) 0.3189(3) 0.90671(18) 0.0246(6) Uani 1 1 d . . .
C4 C 0.65495(16) 0.2365(3) 0.86260(16) 0.0227(6) Uani 1 1 d . . .
C5 C 0.72871(16) 0.2116(3) 0.87587(18) 0.0257(6) Uani 1 1 d . . .
H5 H 0.7437 0.1574 0.8478 0.031 Uiso 1 1 calc R . .
C6 C 0.78077(18) 0.2653(4) 0.92989(19) 0.0306(7) Uani 1 1 d . . .
H6 H 0.8302 0.2447 0.9385 0.037 Uiso 1 1 calc R . .
C7 C 0.7618(2) 0.3481(4) 0.9712(2) 0.0320(8) Uani 1 1 d . . .
H7 H 0.7979 0.3855 1.0067 0.038 Uiso 1 1 calc R . .
C8 C 0.68893(18) 0.3756(3) 0.95992(17) 0.0273(7) Uani 1 1 d . . .
H8 H 0.6743 0.4310 0.9876 0.033 Uiso 1 1 calc R . .
N2 N 0.53340(16) 0.4119(3) 0.92642(16) 0.0290(6) Uani 1 1 d . . .
N3 N 0.46300(16) 0.3906(3) 0.89837(16) 0.0295(6) Uani 1 1 d . . .
C9 C 0.4117(2) 0.4620(4) 0.9203(2) 0.0398(9) Uani 1 1 d . . .
H9A H 0.4379 0.5116 0.9586 0.060 Uiso 1 1 calc R . .
H9B H 0.3783 0.4091 0.9337 0.060 Uiso 1 1 calc R . .
H9C H 0.3843 0.5134 0.8834 0.060 Uiso 1 1 calc R . .
C2 C 0.44915(19) 0.3045(3) 0.85016(18) 0.0282(7) Uani 1 1 d . . .
C10 C 0.37391(18) 0.2686(4) 0.8121(2) 0.0343(8) Uani 1 1 d . . .
H10A H 0.3683 0.2722 0.7635 0.041 Uiso 1 1 calc R . .
H10B H 0.3399 0.3271 0.8214 0.041 Uiso 1 1 calc R . .
C11 C 0.3532(2) 0.1436(4) 0.8291(2) 0.0383(9) Uani 1 1 d . . .
H11A H 0.3015 0.1295 0.8046 0.046 Uiso 1 1 calc R . .
H11B H 0.3590 0.1396 0.8777 0.046 Uiso 1 1 calc R . .
C12 C 0.39872(19) 0.0433(4) 0.8111(2) 0.0330(8) Uani 1 1 d . . .
H12A H 0.4467 0.0408 0.8455 0.040 Uiso 1 1 calc R . .
H12B H 0.3747 -0.0344 0.8120 0.040 Uiso 1 1 calc R . .
C13 C 0.40878(17) 0.0595(3) 0.74399(18) 0.0275(7) Uani 1 1 d . . .
C14 C 0.46594(16) 0.1107(3) 0.72546(18) 0.0259(6) Uani 1 1 d . . .
N4 N 0.35530(16) 0.0346(3) 0.68615(17) 0.0323(7) Uani 1 1 d . . .
C15 C 0.2855(2) -0.0209(4) 0.6792(2) 0.0416(9) Uani 1 1 d . . .
H15A H 0.2603 -0.0352 0.6315 0.062 Uiso 1 1 calc R . .
H15B H 0.2564 0.0322 0.6978 0.062 Uiso 1 1 calc R . .
H15C H 0.2929 -0.0970 0.7034 0.062 Uiso 1 1 calc R . .
N5 N 0.37181(17) 0.0648(3) 0.63170(18) 0.0367(7) Uani 1 1 d . . .
N6 N 0.43893(16) 0.1110(3) 0.65714(16) 0.0313(6) Uani 1 1 d . . .
C16 C 0.4691(2) 0.1574(4) 0.6070(2) 0.0396(10) Uani 1 1 d . . .
C17 C 0.4453(3) 0.2685(5) 0.5799(2) 0.0478(11) Uani 1 1 d . . .
H17 H 0.4120 0.3131 0.5955 0.057 Uiso 1 1 calc R . .
C18 C 0.4711(3) 0.3136(6) 0.5296(3) 0.0634(18) Uani 1 1 d . . .
H18 H 0.4554 0.3894 0.5102 0.076 Uiso 1 1 calc R . .
C19 C 0.5200(4) 0.2471(7) 0.5080(3) 0.072(2) Uani 1 1 d . . .
H19 H 0.5382 0.2783 0.4740 0.086 Uiso 1 1 calc R . .
C20 C 0.5427(4) 0.1359(8) 0.5351(3) 0.075(2) Uani 1 1 d . . .
H20 H 0.5755 0.0910 0.5190 0.090 Uiso 1 1 calc R . .
C21 C 0.5175(3) 0.0884(5) 0.5866(2) 0.0508(12) Uani 1 1 d . . .
H21 H 0.5331 0.0127 0.6062 0.061 Uiso 1 1 calc R . .
C22 C 0.63150(16) 0.1147(3) 0.73662(17) 0.0228(6) Uani 1 1 d . . .
N7 N 0.64816(14) 0.2062(3) 0.69948(14) 0.0222(5) Uani 1 1 d . . .
C24 C 0.61198(17) 0.3184(3) 0.69409(17) 0.0240(6) Uani 1 1 d . . .
C25 C 0.56470(18) 0.3223(3) 0.73341(17) 0.0234(6) Uani 1 1 d . . .
C26 C 0.52535(17) 0.4288(3) 0.72765(18) 0.0268(6) Uani 1 1 d . . .
H26 H 0.4922 0.4378 0.7527 0.032 Uiso 1 1 calc R . .
C27 C 0.53343(19) 0.5221(3) 0.6862(2) 0.0307(7) Uani 1 1 d . . .
H27 H 0.5056 0.5928 0.6832 0.037 Uiso 1 1 calc R . .
C28 C 0.5820(2) 0.5124(4) 0.64927(19) 0.0320(7) Uani 1 1 d . . .
H28 H 0.5877 0.5768 0.6217 0.038 Uiso 1 1 calc R . .
C29 C 0.62193(19) 0.4090(3) 0.65287(18) 0.0285(7) Uani 1 1 d . . .
H29 H 0.6551 0.4005 0.6279 0.034 Uiso 1 1 calc R . .
N8 N 0.69973(16) 0.1821(3) 0.67118(16) 0.0257(6) Uani 1 1 d . . .
N9 N 0.71689(15) 0.0723(3) 0.69018(16) 0.0269(6) Uani 1 1 d . . .
C30 C 0.77748(19) 0.0169(3) 0.6727(2) 0.0323(8) Uani 1 1 d . . .
H30A H 0.7864 0.0609 0.6355 0.048 Uiso 1 1 calc R . .
H30B H 0.7655 -0.0662 0.6592 0.048 Uiso 1 1 calc R . .
H30C H 0.8209 0.0191 0.7118 0.048 Uiso 1 1 calc R . .
C23 C 0.67801(17) 0.0256(3) 0.72931(17) 0.0249(6) Uani 1 1 d . . .
C31 C 0.68960(19) -0.0984(3) 0.7573(2) 0.0298(7) Uani 1 1 d . . .
H31A H 0.6998 -0.0938 0.8066 0.036 Uiso 1 1 calc R . .
H31B H 0.7329 -0.1322 0.7485 0.036 Uiso 1 1 calc R . .
C32 C 0.6264(2) -0.1844(3) 0.7291(2) 0.0336(8) Uani 1 1 d . . .
H32A H 0.6402 -0.2642 0.7493 0.040 Uiso 1 1 calc R . .
H32B H 0.6173 -0.1920 0.6801 0.040 Uiso 1 1 calc R . .
C33 C 0.55571(19) -0.1449(3) 0.7424(2) 0.0294(7) Uani 1 1 d . . .
H33A H 0.5345 -0.0774 0.7123 0.035 Uiso 1 1 calc R . .
H33B H 0.5207 -0.2118 0.7313 0.035 Uiso 1 1 calc R . .
C34 C 0.56685(17) -0.1078(3) 0.8133(2) 0.0283(7) Uani 1 1 d . . .
C35 C 0.57495(16) 0.0067(3) 0.84116(18) 0.0252(6) Uani 1 1 d . . .
N10 N 0.57598(17) -0.1890(3) 0.86376(19) 0.0321(6) Uani 1 1 d . . .
C36 C 0.5678(2) -0.3179(4) 0.8602(3) 0.0391(9) Uani 1 1 d . . .
H36A H 0.5882 -0.3521 0.9051 0.059 Uiso 1 1 calc R . .
H36B H 0.5932 -0.3504 0.8302 0.059 Uiso 1 1 calc R . .
H36C H 0.5163 -0.3381 0.8429 0.059 Uiso 1 1 calc R . .
N11 N 0.59050(18) -0.1371(3) 0.92395(19) 0.0339(7) Uani 1 1 d . . .
N12 N 0.58949(15) -0.0199(3) 0.90862(16) 0.0275(6) Uani 1 1 d . . .
C37 C 0.6078(2) 0.0580(3) 0.96630(18) 0.0303(7) Uani 1 1 d . . .
C38 C 0.6803(2) 0.0690(4) 1.0029(2) 0.0399(9) Uani 1 1 d . . .
H38 H 0.7163 0.0298 0.9883 0.048 Uiso 1 1 calc R . .
C39 C 0.6998(3) 0.1376(5) 1.0608(2) 0.0485(10) Uani 1 1 d . . .
H39 H 0.7493 0.1465 1.0857 0.058 Uiso 1 1 calc R . .
C40 C 0.6473(3) 0.1929(5) 1.0822(2) 0.0478(11) Uani 1 1 d . . .
H40 H 0.6607 0.2383 1.1225 0.057 Uiso 1 1 calc R . .
C41 C 0.5754(3) 0.1823(4) 1.0452(2) 0.0395(9) Uani 1 1 d . . .
H41 H 0.5395 0.2222 1.0597 0.047 Uiso 1 1 calc R . .
C42 C 0.5550(2) 0.1136(4) 0.9869(2) 0.0351(8) Uani 1 1 d . . .
H42 H 0.5055 0.1053 0.9618 0.042 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 C1 2.041(3) . ?
Rh C22 2.041(3) . ?
Rh C4 2.071(3) . ?
Rh C25 2.080(3) . ?
Rh C35 2.092(4) . ?
Rh C14 2.098(3) . ?
C1 N1 1.367(5) . ?
C1 C2 1.384(5) . ?
N1 N2 1.333(4) . ?
N1 C3 1.427(4) . ?
C3 C8 1.392(5) . ?
C3 C4 1.408(5) . ?
C4 C5 1.403(4) . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N2 N3 1.336(4) . ?
N3 C2 1.362(5) . ?
N3 C9 1.457(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 C10 1.491(5) . ?
C10 C11 1.529(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.546(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.485(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N4 1.362(5) . ?
C13 C14 1.405(5) . ?
C14 N6 1.364(5) . ?
N4 N5 1.318(5) . ?
N4 C15 1.458(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N5 N6 1.353(4) . ?
N6 C16 1.444(5) . ?
C16 C21 1.383(7) . ?
C16 C17 1.387(7) . ?
C17 C18 1.392(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N7 1.383(4) . ?
C22 C23 1.385(5) . ?
N7 N8 1.337(4) . ?
N7 C24 1.428(4) . ?
C24 C29 1.382(5) . ?
C24 C25 1.408(5) . ?
C25 C26 1.402(5) . ?
C26 C27 1.396(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N8 N9 1.304(4) . ?
N9 C23 1.375(4) . ?
N9 C30 1.472(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 C31 1.498(5) . ?
C31 C32 1.530(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.546(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.492(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N10 1.363(5) . ?
C34 C35 1.397(5) . ?
C35 N12 1.384(5) . ?
N10 N11 1.337(5) . ?
N10 C36 1.451(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N11 N12 1.350(5) . ?
N12 C37 1.443(5) . ?
C37 C42 1.376(5) . ?
C37 C38 1.390(5) . ?
C38 C39 1.386(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(7) . ?
C41 H41 0.9500 . ?
C42 H42 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
C1 Rh C22 164.32(13) . . ?
C1 Rh C4 80.22(13) . . ?
C22 Rh C4 88.82(13) . . ?
C1 Rh C25 88.34(14) . . ?
C22 Rh C25 80.16(13) . . ?
C4 Rh C25 88.64(13) . . ?
C1 Rh C35 98.84(13) . . ?
C22 Rh C35 92.49(13) . . ?
C4 Rh C35 91.02(13) . . ?
C25 Rh C35 172.65(13) . . ?
C1 Rh C14 91.79(14) . . ?
C22 Rh C14 99.31(13) . . ?
C4 Rh C14 171.87(13) . . ?
C25 Rh C14 92.65(13) . . ?
C35 Rh C14 88.72(13) . . ?
N1 C1 C2 102.2(3) . . ?
N1 C1 Rh 112.5(2) . . ?
C2 C1 Rh 144.4(3) . . ?
N2 N1 C1 116.3(3) . . ?
N2 N1 C3 123.9(3) . . ?
C1 N1 C3 119.8(3) . . ?
C8 C3 C4 125.3(3) . . ?
C8 C3 N1 122.2(3) . . ?
C4 C3 N1 112.5(3) . . ?
C5 C4 C3 115.0(3) . . ?
C5 C4 Rh 130.9(3) . . ?
C3 C4 Rh 114.1(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 117.7(3) . . ?
C3 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
N1 N2 N3 101.4(3) . . ?
N2 N3 C2 113.4(3) . . ?
N2 N3 C9 118.2(3) . . ?
C2 N3 C9 128.4(3) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C2 C1 106.8(3) . . ?
N3 C2 C10 121.8(3) . . ?
C1 C2 C10 131.4(3) . . ?
C2 C10 C11 114.1(3) . . ?
C2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.5(3) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 113.0(3) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 107.0(3) . . ?
N4 C13 C12 122.0(3) . . ?
C14 C13 C12 130.7(3) . . ?
N6 C14 C13 101.9(3) . . ?
N6 C14 Rh 131.3(2) . . ?
C13 C14 Rh 126.8(3) . . ?
N5 N4 C13 113.2(3) . . ?
N5 N4 C15 119.1(3) . . ?
C13 N4 C15 127.7(3) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 N5 N6 102.6(3) . . ?
N5 N6 C14 115.4(3) . . ?
N5 N6 C16 114.1(3) . . ?
C14 N6 C16 130.5(3) . . ?
C21 C16 C17 123.3(5) . . ?
C21 C16 N6 119.2(4) . . ?
C17 C16 N6 117.5(4) . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 116.8(6) . . ?
C16 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
N7 C22 C23 101.5(3) . . ?
N7 C22 Rh 112.3(2) . . ?
C23 C22 Rh 145.0(3) . . ?
N8 N7 C22 115.7(3) . . ?
N8 N7 C24 124.0(3) . . ?
C22 N7 C24 120.2(3) . . ?
C29 C24 C25 125.6(3) . . ?
C29 C24 N7 122.4(3) . . ?
C25 C24 N7 112.0(3) . . ?
C26 C25 C24 114.3(3) . . ?
C26 C25 Rh 131.0(3) . . ?
C24 C25 Rh 114.6(2) . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C24 C29 C28 117.8(3) . . ?
C24 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
N9 N8 N7 102.2(3) . . ?
N8 N9 C23 113.8(3) . . ?
N8 N9 C30 118.1(3) . . ?
C23 N9 C30 127.9(3) . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C23 C22 106.7(3) . . ?
N9 C23 C31 122.7(3) . . ?
C22 C23 C31 130.6(3) . . ?
C23 C31 C32 115.2(3) . . ?
C23 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C23 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 113.8(3) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.0(3) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N10 C34 C35 108.6(3) . . ?
N10 C34 C33 122.0(3) . . ?
C35 C34 C33 129.3(3) . . ?
N12 C35 C34 100.9(3) . . ?
N12 C35 Rh 131.7(3) . . ?
C34 C35 Rh 127.3(3) . . ?
N11 N10 C34 112.3(3) . . ?
N11 N10 C36 118.0(4) . . ?
C34 N10 C36 129.6(4) . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 N11 N12 102.5(3) . . ?
N11 N12 C35 115.8(3) . . ?
N11 N12 C37 114.0(3) . . ?
C35 N12 C37 130.1(3) . . ?
C42 C37 C38 121.1(4) . . ?
C42 C37 N12 121.2(3) . . ?
C38 C37 N12 117.6(3) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 118.9(4) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?

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
C22 Rh C1 N1 -37.8(6) . . . . ?
C4 Rh C1 N1 8.5(2) . . . . ?
C25 Rh C1 N1 -80.4(3) . . . . ?
C35 Rh C1 N1 98.0(3) . . . . ?
C14 Rh C1 N1 -173.0(3) . . . . ?
C22 Rh C1 C2 128.6(5) . . . . ?
C4 Rh C1 C2 174.8(5) . . . . ?
C25 Rh C1 C2 85.9(5) . . . . ?
C35 Rh C1 C2 -95.7(5) . . . . ?
C14 Rh C1 C2 -6.7(5) . . . . ?
C2 C1 N1 N2 -0.1(4) . . . . ?
Rh C1 N1 N2 171.8(2) . . . . ?
C2 C1 N1 C3 177.8(3) . . . . ?
Rh C1 N1 C3 -10.3(4) . . . . ?
N2 N1 C3 C8 5.9(5) . . . . ?
C1 N1 C3 C8 -171.8(3) . . . . ?
N2 N1 C3 C4 -177.0(3) . . . . ?
C1 N1 C3 C4 5.3(5) . . . . ?
C8 C3 C4 C5 0.7(5) . . . . ?
N1 C3 C4 C5 -176.2(3) . . . . ?
C8 C3 C4 Rh 179.3(3) . . . . ?
N1 C3 C4 Rh 2.4(4) . . . . ?
C1 Rh C4 C5 172.4(4) . . . . ?
C22 Rh C4 C5 -18.9(3) . . . . ?
C25 Rh C4 C5 -99.1(3) . . . . ?
C35 Rh C4 C5 73.6(3) . . . . ?
C1 Rh C4 C3 -6.0(3) . . . . ?
C22 Rh C4 C3 162.8(3) . . . . ?
C25 Rh C4 C3 82.6(3) . . . . ?
C35 Rh C4 C3 -104.8(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
Rh C4 C5 C6 -177.7(3) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C5 C6 C7 C8 2.1(6) . . . . ?
C4 C3 C8 C7 -0.7(6) . . . . ?
N1 C3 C8 C7 176.0(3) . . . . ?
C6 C7 C8 C3 -0.7(6) . . . . ?
C1 N1 N2 N3 0.1(4) . . . . ?
C3 N1 N2 N3 -177.7(3) . . . . ?
N1 N2 N3 C2 -0.1(4) . . . . ?
N1 N2 N3 C9 -178.1(3) . . . . ?
N2 N3 C2 C1 0.0(4) . . . . ?
C9 N3 C2 C1 177.8(4) . . . . ?
N2 N3 C2 C10 -179.2(3) . . . . ?
C9 N3 C2 C10 -1.3(6) . . . . ?
N1 C1 C2 N3 0.0(4) . . . . ?
Rh C1 C2 N3 -167.0(4) . . . . ?
N1 C1 C2 C10 179.1(4) . . . . ?
Rh C1 C2 C10 12.1(8) . . . . ?
N3 C2 C10 C11 -110.3(4) . . . . ?
C1 C2 C10 C11 70.7(5) . . . . ?
C2 C10 C11 C12 -63.2(5) . . . . ?
C10 C11 C12 C13 -44.1(5) . . . . ?
C11 C12 C13 N4 -76.6(5) . . . . ?
C11 C12 C13 C14 96.1(5) . . . . ?
N4 C13 C14 N6 0.4(4) . . . . ?
C12 C13 C14 N6 -173.2(4) . . . . ?
N4 C13 C14 Rh -179.8(3) . . . . ?
C12 C13 C14 Rh 6.6(6) . . . . ?
C1 Rh C14 N6 129.7(4) . . . . ?
C22 Rh C14 N6 -39.1(4) . . . . ?
C25 Rh C14 N6 41.3(4) . . . . ?
C35 Rh C14 N6 -131.5(4) . . . . ?
C1 Rh C14 C13 -50.0(3) . . . . ?
C22 Rh C14 C13 141.1(3) . . . . ?
C25 Rh C14 C13 -138.4(3) . . . . ?
C35 Rh C14 C13 48.8(3) . . . . ?
C14 C13 N4 N5 -0.1(5) . . . . ?
C12 C13 N4 N5 174.1(4) . . . . ?
C14 C13 N4 C15 179.0(4) . . . . ?
C12 C13 N4 C15 -6.7(6) . . . . ?
C13 N4 N5 N6 -0.2(5) . . . . ?
C15 N4 N5 N6 -179.4(4) . . . . ?
N4 N5 N6 C14 0.4(5) . . . . ?
N4 N5 N6 C16 -177.1(4) . . . . ?
C13 C14 N6 N5 -0.5(4) . . . . ?
Rh C14 N6 N5 179.7(3) . . . . ?
C13 C14 N6 C16 176.5(4) . . . . ?
Rh C14 N6 C16 -3.3(7) . . . . ?
N5 N6 C16 C21 -99.5(4) . . . . ?
C14 N6 C16 C21 83.4(6) . . . . ?
N5 N6 C16 C17 78.1(5) . . . . ?
C14 N6 C16 C17 -98.9(5) . . . . ?
C21 C16 C17 C18 0.1(6) . . . . ?
N6 C16 C17 C18 -177.5(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C17 C16 C21 C20 -0.4(6) . . . . ?
N6 C16 C21 C20 177.1(4) . . . . ?
C19 C20 C21 C16 0.9(7) . . . . ?
C1 Rh C22 N7 -36.0(6) . . . . ?
C4 Rh C22 N7 -81.4(2) . . . . ?
C25 Rh C22 N7 7.5(2) . . . . ?
C35 Rh C22 N7 -172.3(2) . . . . ?
C14 Rh C22 N7 98.6(2) . . . . ?
C1 Rh C22 C23 128.0(5) . . . . ?
C4 Rh C22 C23 82.6(4) . . . . ?
C25 Rh C22 C23 171.5(4) . . . . ?
C35 Rh C22 C23 -8.3(4) . . . . ?
C14 Rh C22 C23 -97.4(4) . . . . ?
C23 C22 N7 N8 -0.4(4) . . . . ?
Rh C22 N7 N8 170.3(2) . . . . ?
C23 C22 N7 C24 -179.4(3) . . . . ?
Rh C22 N7 C24 -8.7(4) . . . . ?
N8 N7 C24 C29 7.0(5) . . . . ?
C22 N7 C24 C29 -174.1(3) . . . . ?
N8 N7 C24 C25 -174.9(3) . . . . ?
C22 N7 C24 C25 4.0(4) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
N7 C24 C25 C26 -177.3(3) . . . . ?
C29 C24 C25 Rh -179.2(3) . . . . ?
N7 C24 C25 Rh 2.8(4) . . . . ?
C1 Rh C25 C26 -16.3(3) . . . . ?
C22 Rh C25 C26 174.4(3) . . . . ?
C4 Rh C25 C26 -96.5(3) . . . . ?
C14 Rh C25 C26 75.4(3) . . . . ?
C1 Rh C25 C24 163.6(3) . . . . ?
C22 Rh C25 C24 -5.7(2) . . . . ?
C4 Rh C25 C24 83.3(3) . . . . ?
C14 Rh C25 C24 -104.7(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
Rh C25 C26 C27 179.7(3) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C25 C24 C29 C28 -0.4(5) . . . . ?
N7 C24 C29 C28 177.4(3) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C22 N7 N8 N9 0.2(4) . . . . ?
C24 N7 N8 N9 179.1(3) . . . . ?
N7 N8 N9 C23 0.2(4) . . . . ?
N7 N8 N9 C30 -175.2(3) . . . . ?
N8 N9 C23 C22 -0.5(4) . . . . ?
C30 N9 C23 C22 174.3(3) . . . . ?
N8 N9 C23 C31 -179.2(3) . . . . ?
C30 N9 C23 C31 -4.4(6) . . . . ?
N7 C22 C23 N9 0.5(3) . . . . ?
Rh C22 C23 N9 -164.4(3) . . . . ?
N7 C22 C23 C31 179.1(3) . . . . ?
Rh C22 C23 C31 14.2(7) . . . . ?
N9 C23 C31 C32 -113.4(4) . . . . ?
C22 C23 C31 C32 68.1(5) . . . . ?
C23 C31 C32 C33 -60.8(5) . . . . ?
C31 C32 C33 C34 -47.2(5) . . . . ?
C32 C33 C34 N10 -77.3(4) . . . . ?
C32 C33 C34 C35 97.8(4) . . . . ?
N10 C34 C35 N12 0.6(3) . . . . ?
C33 C34 C35 N12 -175.0(3) . . . . ?
N10 C34 C35 Rh -178.7(2) . . . . ?
C33 C34 C35 Rh 5.7(5) . . . . ?
C1 Rh C35 N12 -37.2(3) . . . . ?
C22 Rh C35 N12 131.9(3) . . . . ?
C4 Rh C35 N12 43.1(3) . . . . ?
C14 Rh C35 N12 -128.8(3) . . . . ?
C1 Rh C35 C34 141.9(3) . . . . ?
C22 Rh C35 C34 -49.0(3) . . . . ?
C4 Rh C35 C34 -137.9(3) . . . . ?
C14 Rh C35 C34 50.3(3) . . . . ?
C35 C34 N10 N11 -0.7(4) . . . . ?
C33 C34 N10 N11 175.3(3) . . . . ?
C35 C34 N10 C36 175.0(3) . . . . ?
C33 C34 N10 C36 -9.0(5) . . . . ?
C34 N10 N11 N12 0.4(4) . . . . ?
C36 N10 N11 N12 -175.9(3) . . . . ?
N10 N11 N12 C35 0.0(4) . . . . ?
N10 N11 N12 C37 -176.8(3) . . . . ?
C34 C35 N12 N11 -0.4(4) . . . . ?
Rh C35 N12 N11 178.8(2) . . . . ?
C34 C35 N12 C37 175.8(3) . . . . ?
Rh C35 N12 C37 -5.0(5) . . . . ?
N11 N12 C37 C42 -98.3(4) . . . . ?
C35 N12 C37 C42 85.4(5) . . . . ?
N11 N12 C37 C38 77.7(4) . . . . ?
C35 N12 C37 C38 -98.6(5) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
N12 C37 C38 C39 -176.4(4) . . . . ?
C37 C38 C39 C40 0.9(7) . . . . ?
C38 C39 C40 C41 -1.5(7) . . . . ?
C39 C40 C41 C42 1.5(7) . . . . ?
C38 C37 C42 C41 0.4(6) . . . . ?
N12 C37 C42 C41 176.2(3) . . . . ?
C40 C41 C42 C37 -0.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        76.91
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.129

# SQUEEZE RESULTS (APPEND TO CIF) 
# 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 0.192 0.206 0.962 134 46 'C H2 Cl2'
2 0.808 -0.206 1.038 134 47 'C H2 Cl2'
4 0.692 0.294 0.462 134 46 'C H2 Cl2'
6 0.308 0.706 0.538 134 46 'C H2 Cl2'
_platon_squeeze_details          
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 27.07.2012 
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 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_alb301_9
_database_code_depnum_ccdc_archive 'CCDC 1477828'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H34 N6 O Rh, B F4'
_chemical_formula_sum            'C30 H34 B F4 N6 O Rh'
_chemical_formula_weight         684.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   10.3886(3)
_cell_length_b                   23.2899(4)
_cell_length_c                   12.8981(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.792(3)
_cell_angle_gamma                90.00
_cell_volume                     2877.01(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33650
_cell_measurement_theta_min      3.1110
_cell_measurement_theta_max      29.3440

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.2225
_exptl_crystal_size_mid          0.1815
_exptl_crystal_size_min          0.1246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.933
_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            64653
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         29.67
_reflns_number_total             7618
_reflns_number_gt                7092
_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)+(0.0116P)²+4.9109P] 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         7618
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_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 0.299374(16) 0.107217(7) 0.158377(14) 0.01263(5) Uani 1 1 d . . .
C1 C 0.3451(2) 0.14681(9) 0.30631(19) 0.0147(4) Uani 1 1 d . . .
N1 N 0.33762(19) 0.20556(8) 0.30131(16) 0.0155(4) Uani 1 1 d . . .
C3 C 0.3062(2) 0.23238(10) 0.1957(2) 0.0177(4) Uani 1 1 d . . .
C4 C 0.2877(2) 0.19200(10) 0.11088(19) 0.0166(4) Uani 1 1 d . . .
C5 C 0.2575(2) 0.21540(11) 0.0037(2) 0.0217(5) Uani 1 1 d . . .
H5 H 0.2457 0.1906 -0.0577 0.026 Uiso 1 1 calc R . .
C6 C 0.2446(3) 0.27460(11) -0.0138(2) 0.0259(5) Uani 1 1 d . . .
H6 H 0.2212 0.2893 -0.0876 0.031 Uiso 1 1 calc R . .
C7 C 0.2651(3) 0.31252(11) 0.0742(2) 0.0283(6) Uani 1 1 d . . .
H7 H 0.2566 0.3527 0.0608 0.034 Uiso 1 1 calc R . .
C8 C 0.2980(2) 0.29137(10) 0.1816(2) 0.0235(5) Uani 1 1 d . . .
H8 H 0.3144 0.3164 0.2436 0.028 Uiso 1 1 calc R . .
N2 N 0.3720(2) 0.23252(8) 0.39897(17) 0.0185(4) Uani 1 1 d . . .
N3 N 0.40602(19) 0.18941(8) 0.47142(16) 0.0176(4) Uani 1 1 d . . .
C9 C 0.4424(3) 0.20254(11) 0.5900(2) 0.0244(5) Uani 1 1 d . . .
H9A H 0.4649 0.2434 0.6032 0.037 Uiso 1 1 calc R . .
H9B H 0.5235 0.1796 0.6360 0.037 Uiso 1 1 calc R . .
H9C H 0.3631 0.1934 0.6104 0.037 Uiso 1 1 calc R . .
C2 C 0.3944(2) 0.13686(9) 0.42122(19) 0.0155(4) Uani 1 1 d . . .
C10 C 0.4434(2) 0.08246(10) 0.48521(19) 0.0170(4) Uani 1 1 d . . .
H10A H 0.4454 0.0874 0.5621 0.020 Uiso 1 1 calc R . .
H10B H 0.3760 0.0515 0.4481 0.020 Uiso 1 1 calc R . .
O O 0.57945(16) 0.06557(7) 0.49277(13) 0.0165(3) Uani 1 1 d . . .
C11 C 0.5791(2) 0.03927(9) 0.39182(19) 0.0170(4) Uani 1 1 d . . .
H11A H 0.4877 0.0204 0.3526 0.020 Uiso 1 1 calc R . .
H11B H 0.6516 0.0090 0.4131 0.020 Uiso 1 1 calc R . .
C12 C 0.6049(2) 0.07937(9) 0.31154(18) 0.0147(4) Uani 1 1 d . . .
C13 C 0.5132(2) 0.10573(9) 0.21377(18) 0.0143(4) Uani 1 1 d . . .
N4 N 0.73653(19) 0.09518(8) 0.32583(16) 0.0170(4) Uani 1 1 d . . .
C14 C 0.8698(2) 0.07806(12) 0.4149(2) 0.0246(5) Uani 1 1 d . . .
H14A H 0.8929 0.0388 0.4010 0.037 Uiso 1 1 calc R . .
H14B H 0.8614 0.0798 0.4880 0.037 Uiso 1 1 calc R . .
H14C H 0.9437 0.1042 0.4151 0.037 Uiso 1 1 calc R . .
N5 N 0.73965(19) 0.12949(9) 0.24612(17) 0.0190(4) Uani 1 1 d . . .
N6 N 0.60379(19) 0.13528(8) 0.17916(16) 0.0156(4) Uani 1 1 d . . .
C15 C 0.5762(2) 0.16994(10) 0.08031(19) 0.0172(4) Uani 1 1 d . . .
C16 C 0.5222(3) 0.14358(11) -0.0238(2) 0.0223(5) Uani 1 1 d . . .
H16 H 0.5019 0.1037 -0.0299 0.027 Uiso 1 1 calc R . .
C17 C 0.4983(3) 0.17635(12) -0.1191(2) 0.0284(6) Uani 1 1 d . . .
H17 H 0.4609 0.1589 -0.1914 0.034 Uiso 1 1 calc R . .
C18 C 0.5287(3) 0.23449(12) -0.1093(2) 0.0288(6) Uani 1 1 d . . .
H18 H 0.5123 0.2568 -0.1748 0.035 Uiso 1 1 calc R . .
C19 C 0.5833(3) 0.26031(11) -0.0039(2) 0.0253(5) Uani 1 1 d . . .
H19 H 0.6036 0.3002 0.0024 0.030 Uiso 1 1 calc R . .
C20 C 0.6079(2) 0.22789(10) 0.0919(2) 0.0208(5) Uani 1 1 d . . .
H20 H 0.6459 0.2451 0.1642 0.025 Uiso 1 1 calc R . .
C21 C 0.2405(2) 0.01209(10) 0.13322(19) 0.0175(4) Uani 1 1 d . . .
C22 C 0.1496(2) 0.04035(10) 0.17457(19) 0.0180(4) Uani 1 1 d . . .
C23 C 0.0768(2) 0.08460(10) 0.0957(2) 0.0183(4) Uani 1 1 d . . .
C24 C 0.1170(2) 0.08028(10) 0.00176(19) 0.0173(4) Uani 1 1 d . . .
C25 C 0.2217(2) 0.03768(10) 0.02601(19) 0.0168(4) Uani 1 1 d . . .
C26 C 0.3257(3) -0.04110(10) 0.1790(2) 0.0257(5) Uani 1 1 d . . .
H26A H 0.3286 -0.0491 0.2544 0.039 Uiso 1 1 calc R . .
H26B H 0.4209 -0.0352 0.1828 0.039 Uiso 1 1 calc R . .
H26C H 0.2831 -0.0737 0.1294 0.039 Uiso 1 1 calc R . .
C27 C 0.1228(3) 0.02519(12) 0.2776(2) 0.0282(6) Uani 1 1 d . . .
H27A H 0.0299 0.0079 0.2550 0.042 Uiso 1 1 calc R . .
H27B H 0.1274 0.0600 0.3215 0.042 Uiso 1 1 calc R . .
H27C H 0.1936 -0.0022 0.3233 0.042 Uiso 1 1 calc R . .
C28 C -0.0363(3) 0.12241(12) 0.1035(2) 0.0286(6) Uani 1 1 d . . .
H28A H -0.0458 0.1567 0.0571 0.043 Uiso 1 1 calc R . .
H28B H -0.0121 0.1339 0.1819 0.043 Uiso 1 1 calc R . .
H28C H -0.1249 0.1013 0.0765 0.043 Uiso 1 1 calc R . .
C29 C 0.0468(3) 0.11117(11) -0.1075(2) 0.0255(5) Uani 1 1 d . . .
H29A H 0.1099 0.1126 -0.1477 0.038 Uiso 1 1 calc R . .
H29B H 0.0236 0.1503 -0.0930 0.038 Uiso 1 1 calc R . .
H29C H -0.0388 0.0908 -0.1535 0.038 Uiso 1 1 calc R . .
C30 C 0.2871(3) 0.01603(11) -0.0516(2) 0.0249(5) Uani 1 1 d . . .
H30A H 0.2347 -0.0173 -0.0933 0.037 Uiso 1 1 calc R . .
H30B H 0.3839 0.0048 -0.0077 0.037 Uiso 1 1 calc R . .
H30C H 0.2854 0.0464 -0.1047 0.037 Uiso 1 1 calc R . .
B B 0.2024(3) 0.09107(12) 0.6489(2) 0.0201(5) Uani 1 1 d . . .
F1 F 0.19113(15) 0.09696(7) 0.53774(12) 0.0299(3) Uani 1 1 d . . .
F2 F 0.19192(17) 0.14460(6) 0.69164(14) 0.0313(4) Uani 1 1 d . . .
F3 F 0.09774(18) 0.05572(7) 0.65252(14) 0.0366(4) Uani 1 1 d . . .
F4 F 0.33310(16) 0.06770(7) 0.71259(13) 0.0337(4) 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 C1 2.004(2) . ?
Rh C13 2.054(2) . ?
Rh C4 2.057(2) . ?
Rh C23 2.198(2) . ?
Rh C24 2.258(2) . ?
Rh C25 2.263(2) . ?
Rh C22 2.267(2) . ?
Rh C21 2.288(2) . ?
C1 N1 1.371(3) . ?
C1 C2 1.387(3) . ?
N1 N2 1.327(3) . ?
N1 C3 1.417(3) . ?
C3 C8 1.384(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N2 N3 1.323(3) . ?
N3 C2 1.368(3) . ?
N3 C9 1.459(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 C10 1.490(3) . ?
C10 O 1.434(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O C11 1.438(3) . ?
C11 C12 1.493(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.358(3) . ?
C12 C13 1.394(3) . ?
C13 N6 1.372(3) . ?
N4 N5 1.312(3) . ?
N4 C14 1.471(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N5 N6 1.346(3) . ?
N6 C15 1.441(3) . ?
C15 C16 1.383(3) . ?
C15 C20 1.383(3) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.414(3) . ?
C21 C25 1.448(3) . ?
C21 C26 1.504(3) . ?
C22 C23 1.440(3) . ?
C22 C27 1.501(3) . ?
C23 C24 1.429(3) . ?
C23 C28 1.503(3) . ?
C24 C25 1.415(3) . ?
C24 C29 1.497(3) . ?
C25 C30 1.499(3) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B F3 1.379(3) . ?
B F2 1.384(3) . ?
B F4 1.397(3) . ?
B F1 1.400(3) . ?

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 Rh C13 81.43(8) . . ?
C1 Rh C4 78.86(9) . . ?
C13 Rh C4 92.92(8) . . ?
C1 Rh C23 106.76(9) . . ?
C13 Rh C23 165.06(9) . . ?
C4 Rh C23 100.85(8) . . ?
C1 Rh C24 141.91(9) . . ?
C13 Rh C24 136.58(8) . . ?
C4 Rh C24 93.90(8) . . ?
C23 Rh C24 37.39(9) . . ?
C1 Rh C25 158.66(9) . . ?
C13 Rh C25 105.78(8) . . ?
C4 Rh C25 119.97(9) . . ?
C23 Rh C25 62.22(8) . . ?
C24 Rh C25 36.47(8) . . ?
C1 Rh C22 98.41(9) . . ?
C13 Rh C22 130.14(9) . . ?
C4 Rh C22 136.33(9) . . ?
C23 Rh C22 37.59(8) . . ?
C24 Rh C22 61.56(8) . . ?
C25 Rh C22 61.38(8) . . ?
C1 Rh C21 122.17(9) . . ?
C13 Rh C21 103.09(8) . . ?
C4 Rh C21 154.92(8) . . ?
C23 Rh C21 62.00(8) . . ?
C24 Rh C21 61.22(8) . . ?
C25 Rh C21 37.09(8) . . ?
C22 Rh C21 36.17(8) . . ?
N1 C1 C2 101.98(19) . . ?
N1 C1 Rh 115.24(16) . . ?
C2 C1 Rh 142.55(17) . . ?
N2 N1 C1 115.99(19) . . ?
N2 N1 C3 125.53(19) . . ?
C1 N1 C3 118.24(19) . . ?
C8 C3 C4 125.6(2) . . ?
C8 C3 N1 122.9(2) . . ?
C4 C3 N1 111.50(19) . . ?
C3 C4 C5 114.8(2) . . ?
C3 C4 Rh 115.98(16) . . ?
C5 C4 Rh 129.12(18) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C3 117.6(3) . . ?
C7 C8 H8 121.2 . . ?
C3 C8 H8 121.2 . . ?
N3 N2 N1 102.21(17) . . ?
N2 N3 C2 113.22(19) . . ?
N2 N3 C9 118.13(19) . . ?
C2 N3 C9 128.6(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C2 C1 106.54(19) . . ?
N3 C2 C10 123.4(2) . . ?
C1 C2 C10 129.7(2) . . ?
O C10 C2 112.78(18) . . ?
O C10 H10A 109.0 . . ?
C2 C10 H10A 109.0 . . ?
O C10 H10B 109.0 . . ?
C2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 O C11 113.51(16) . . ?
O C11 C12 115.04(18) . . ?
O C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
O C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N4 C12 C13 107.60(19) . . ?
N4 C12 C11 121.12(19) . . ?
C13 C12 C11 131.3(2) . . ?
N6 C13 C12 101.60(18) . . ?
N6 C13 Rh 131.59(16) . . ?
C12 C13 Rh 126.15(16) . . ?
N5 N4 C12 112.83(18) . . ?
N5 N4 C14 118.41(19) . . ?
C12 N4 C14 128.8(2) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 N5 N6 103.04(18) . . ?
N5 N6 C13 114.94(19) . . ?
N5 N6 C15 115.05(18) . . ?
C13 N6 C15 129.98(18) . . ?
C16 C15 C20 121.9(2) . . ?
C16 C15 N6 118.5(2) . . ?
C20 C15 N6 119.6(2) . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C15 C20 C19 118.8(2) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C25 107.8(2) . . ?
C22 C21 C26 127.8(2) . . ?
C25 C21 C26 123.7(2) . . ?
C22 C21 Rh 71.13(13) . . ?
C25 C21 Rh 70.53(12) . . ?
C26 C21 Rh 131.14(15) . . ?
C21 C22 C23 108.1(2) . . ?
C21 C22 C27 127.2(2) . . ?
C23 C22 C27 124.5(2) . . ?
C21 C22 Rh 72.70(13) . . ?
C23 C22 Rh 68.58(12) . . ?
C27 C22 Rh 127.75(16) . . ?
C24 C23 C22 107.6(2) . . ?
C24 C23 C28 126.2(2) . . ?
C22 C23 C28 125.6(2) . . ?
C24 C23 Rh 73.60(13) . . ?
C22 C23 Rh 73.83(12) . . ?
C28 C23 Rh 125.00(16) . . ?
C25 C24 C23 108.3(2) . . ?
C25 C24 C29 126.7(2) . . ?
C23 C24 C29 124.7(2) . . ?
C25 C24 Rh 71.95(12) . . ?
C23 C24 Rh 69.00(12) . . ?
C29 C24 Rh 129.99(16) . . ?
C24 C25 C21 107.9(2) . . ?
C24 C25 C30 126.6(2) . . ?
C21 C25 C30 124.8(2) . . ?
C24 C25 Rh 71.57(13) . . ?
C21 C25 Rh 72.38(12) . . ?
C30 C25 Rh 128.57(16) . . ?
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 . . ?
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 . . ?
F3 B F2 109.9(2) . . ?
F3 B F4 110.3(2) . . ?
F2 B F4 109.0(2) . . ?
F3 B F1 109.8(2) . . ?
F2 B F1 109.3(2) . . ?
F4 B F1 108.5(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
C13 Rh C1 N1 98.40(17) . . . . ?
C4 Rh C1 N1 3.70(16) . . . . ?
C23 Rh C1 N1 -94.42(17) . . . . ?
C24 Rh C1 N1 -78.3(2) . . . . ?
C25 Rh C1 N1 -149.87(19) . . . . ?
C22 Rh C1 N1 -132.04(16) . . . . ?
C21 Rh C1 N1 -161.47(14) . . . . ?
C13 Rh C1 C2 -74.8(3) . . . . ?
C4 Rh C1 C2 -169.5(3) . . . . ?
C23 Rh C1 C2 92.4(3) . . . . ?
C24 Rh C1 C2 108.5(3) . . . . ?
C25 Rh C1 C2 37.0(4) . . . . ?
C22 Rh C1 C2 54.8(3) . . . . ?
C21 Rh C1 C2 25.4(3) . . . . ?
C2 C1 N1 N2 -2.1(3) . . . . ?
Rh C1 N1 N2 -177.89(14) . . . . ?
C2 C1 N1 C3 172.60(18) . . . . ?
Rh C1 N1 C3 -3.2(3) . . . . ?
N2 N1 C3 C8 -4.9(3) . . . . ?
C1 N1 C3 C8 -179.1(2) . . . . ?
N2 N1 C3 C4 174.1(2) . . . . ?
C1 N1 C3 C4 -0.1(3) . . . . ?
C8 C3 C4 C5 -0.5(3) . . . . ?
N1 C3 C4 C5 -179.44(19) . . . . ?
C8 C3 C4 Rh -177.76(19) . . . . ?
N1 C3 C4 Rh 3.3(2) . . . . ?
C1 Rh C4 C3 -3.85(16) . . . . ?
C13 Rh C4 C3 -84.53(17) . . . . ?
C23 Rh C4 C3 101.30(17) . . . . ?
C24 Rh C4 C3 138.39(17) . . . . ?
C25 Rh C4 C3 165.37(15) . . . . ?
C22 Rh C4 C3 86.70(19) . . . . ?
C21 Rh C4 C3 145.40(19) . . . . ?
C1 Rh C4 C5 179.3(2) . . . . ?
C13 Rh C4 C5 98.6(2) . . . . ?
C23 Rh C4 C5 -75.5(2) . . . . ?
C24 Rh C4 C5 -38.5(2) . . . . ?
C25 Rh C4 C5 -11.5(2) . . . . ?
C22 Rh C4 C5 -90.1(2) . . . . ?
C21 Rh C4 C5 -31.4(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
Rh C4 C5 C6 175.47(18) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C3 -1.3(4) . . . . ?
C4 C3 C8 C7 1.8(4) . . . . ?
N1 C3 C8 C7 -179.3(2) . . . . ?
C1 N1 N2 N3 1.2(2) . . . . ?
C3 N1 N2 N3 -173.1(2) . . . . ?
N1 N2 N3 C2 0.4(2) . . . . ?
N1 N2 N3 C9 -176.30(19) . . . . ?
N2 N3 C2 C1 -1.7(3) . . . . ?
C9 N3 C2 C1 174.6(2) . . . . ?
N2 N3 C2 C10 172.1(2) . . . . ?
C9 N3 C2 C10 -11.7(4) . . . . ?
N1 C1 C2 N3 2.1(2) . . . . ?
Rh C1 C2 N3 175.8(2) . . . . ?
N1 C1 C2 C10 -171.1(2) . . . . ?
Rh C1 C2 C10 2.6(4) . . . . ?
N3 C2 C10 O -97.2(3) . . . . ?
C1 C2 C10 O 75.0(3) . . . . ?
C2 C10 O C11 -78.1(2) . . . . ?
C10 O C11 C12 93.4(2) . . . . ?
O C11 C12 N4 82.1(3) . . . . ?
O C11 C12 C13 -99.6(3) . . . . ?
N4 C12 C13 N6 0.2(2) . . . . ?
C11 C12 C13 N6 -178.3(2) . . . . ?
N4 C12 C13 Rh -171.38(15) . . . . ?
C11 C12 C13 Rh 10.2(3) . . . . ?
C1 Rh C13 N6 -108.8(2) . . . . ?
C4 Rh C13 N6 -30.5(2) . . . . ?
C23 Rh C13 N6 126.7(3) . . . . ?
C24 Rh C13 N6 68.3(2) . . . . ?
C25 Rh C13 N6 91.8(2) . . . . ?
C22 Rh C13 N6 157.38(18) . . . . ?
C21 Rh C13 N6 130.0(2) . . . . ?
C1 Rh C13 C12 60.12(19) . . . . ?
C4 Rh C13 C12 138.4(2) . . . . ?
C23 Rh C13 C12 -64.4(4) . . . . ?
C24 Rh C13 C12 -122.82(19) . . . . ?
C25 Rh C13 C12 -99.3(2) . . . . ?
C22 Rh C13 C12 -33.7(2) . . . . ?
C21 Rh C13 C12 -61.1(2) . . . . ?
C13 C12 N4 N5 -0.1(3) . . . . ?
C11 C12 N4 N5 178.52(19) . . . . ?
C13 C12 N4 C14 -178.7(2) . . . . ?
C11 C12 N4 C14 -0.1(3) . . . . ?
C12 N4 N5 N6 0.0(2) . . . . ?
C14 N4 N5 N6 178.75(19) . . . . ?
N4 N5 N6 C13 0.2(2) . . . . ?
N4 N5 N6 C15 -177.85(18) . . . . ?
C12 C13 N6 N5 -0.2(2) . . . . ?
Rh C13 N6 N5 170.67(16) . . . . ?
C12 C13 N6 C15 177.4(2) . . . . ?
Rh C13 N6 C15 -11.7(4) . . . . ?
N5 N6 C15 C16 112.7(2) . . . . ?
C13 N6 C15 C16 -65.0(3) . . . . ?
N5 N6 C15 C20 -65.5(3) . . . . ?
C13 N6 C15 C20 116.9(3) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
N6 C15 C16 C17 -178.6(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C16 C15 C20 C19 0.7(4) . . . . ?
N6 C15 C20 C19 178.8(2) . . . . ?
C18 C19 C20 C15 -0.5(4) . . . . ?
C1 Rh C21 C22 55.42(16) . . . . ?
C13 Rh C21 C22 143.45(13) . . . . ?
C4 Rh C21 C22 -88.2(2) . . . . ?
C23 Rh C21 C22 -37.51(13) . . . . ?
C24 Rh C21 C22 -80.24(14) . . . . ?
C25 Rh C21 C22 -117.61(18) . . . . ?
C1 Rh C21 C25 173.03(12) . . . . ?
C13 Rh C21 C25 -98.94(13) . . . . ?
C4 Rh C21 C25 29.4(3) . . . . ?
C23 Rh C21 C25 80.10(14) . . . . ?
C24 Rh C21 C25 37.37(13) . . . . ?
C22 Rh C21 C25 117.61(18) . . . . ?
C1 Rh C21 C26 -68.7(3) . . . . ?
C13 Rh C21 C26 19.3(2) . . . . ?
C4 Rh C21 C26 147.6(2) . . . . ?
C23 Rh C21 C26 -161.7(3) . . . . ?
C24 Rh C21 C26 155.6(3) . . . . ?
C25 Rh C21 C26 118.2(3) . . . . ?
C22 Rh C21 C26 -124.2(3) . . . . ?
C25 C21 C22 C23 -1.6(2) . . . . ?
C26 C21 C22 C23 -172.4(2) . . . . ?
Rh C21 C22 C23 59.69(15) . . . . ?
C25 C21 C22 C27 174.0(2) . . . . ?
C26 C21 C22 C27 3.3(4) . . . . ?
Rh C21 C22 C27 -124.7(2) . . . . ?
C25 C21 C22 Rh -61.33(15) . . . . ?
C26 C21 C22 Rh 127.9(2) . . . . ?
C1 Rh C22 C21 -135.21(13) . . . . ?
C13 Rh C22 C21 -49.35(17) . . . . ?
C4 Rh C22 C21 142.14(15) . . . . ?
C23 Rh C22 C21 118.20(19) . . . . ?
C24 Rh C22 C21 79.23(14) . . . . ?
C25 Rh C22 C21 37.50(13) . . . . ?
C1 Rh C22 C23 106.59(14) . . . . ?
C13 Rh C22 C23 -167.55(13) . . . . ?
C4 Rh C22 C23 23.94(19) . . . . ?
C24 Rh C22 C23 -38.96(13) . . . . ?
C25 Rh C22 C23 -80.70(14) . . . . ?
C21 Rh C22 C23 -118.20(19) . . . . ?
C1 Rh C22 C27 -11.2(2) . . . . ?
C13 Rh C22 C27 74.7(3) . . . . ?
C4 Rh C22 C27 -93.8(2) . . . . ?
C23 Rh C22 C27 -117.8(3) . . . . ?
C24 Rh C22 C27 -156.8(3) . . . . ?
C25 Rh C22 C27 161.5(3) . . . . ?
C21 Rh C22 C27 124.0(3) . . . . ?
C21 C22 C23 C24 4.1(2) . . . . ?
C27 C22 C23 C24 -171.7(2) . . . . ?
Rh C22 C23 C24 66.40(15) . . . . ?
C21 C22 C23 C28 175.9(2) . . . . ?
C27 C22 C23 C28 0.1(4) . . . . ?
Rh C22 C23 C28 -121.8(2) . . . . ?
C21 C22 C23 Rh -62.31(15) . . . . ?
C27 C22 C23 Rh 121.9(2) . . . . ?
C1 Rh C23 C24 163.65(13) . . . . ?
C13 Rh C23 C24 -74.7(4) . . . . ?
C4 Rh C23 C24 82.14(14) . . . . ?
C25 Rh C23 C24 -36.15(13) . . . . ?
C22 Rh C23 C24 -114.43(19) . . . . ?
C21 Rh C23 C24 -78.34(14) . . . . ?
C1 Rh C23 C22 -81.92(15) . . . . ?
C13 Rh C23 C22 39.7(4) . . . . ?
C4 Rh C23 C22 -163.42(14) . . . . ?
C24 Rh C23 C22 114.43(19) . . . . ?
C25 Rh C23 C22 78.28(14) . . . . ?
C21 Rh C23 C22 36.10(13) . . . . ?
C1 Rh C23 C28 40.6(2) . . . . ?
C13 Rh C23 C28 162.2(3) . . . . ?
C4 Rh C23 C28 -40.9(2) . . . . ?
C24 Rh C23 C28 -123.1(3) . . . . ?
C25 Rh C23 C28 -159.2(2) . . . . ?
C22 Rh C23 C28 122.5(3) . . . . ?
C21 Rh C23 C28 158.6(2) . . . . ?
C22 C23 C24 C25 -5.0(2) . . . . ?
C28 C23 C24 C25 -176.7(2) . . . . ?
Rh C23 C24 C25 61.55(15) . . . . ?
C22 C23 C24 C29 168.6(2) . . . . ?
C28 C23 C24 C29 -3.2(4) . . . . ?
Rh C23 C24 C29 -124.9(2) . . . . ?
C22 C23 C24 Rh -66.55(15) . . . . ?
C28 C23 C24 Rh 121.7(2) . . . . ?
C1 Rh C24 C25 -144.51(15) . . . . ?
C13 Rh C24 C25 40.20(19) . . . . ?
C4 Rh C24 C25 138.61(14) . . . . ?
C23 Rh C24 C25 -118.59(19) . . . . ?
C22 Rh C24 C25 -79.42(14) . . . . ?
C21 Rh C24 C25 -38.01(13) . . . . ?
C1 Rh C24 C23 -25.9(2) . . . . ?
C13 Rh C24 C23 158.79(14) . . . . ?
C4 Rh C24 C23 -102.80(14) . . . . ?
C25 Rh C24 C23 118.59(19) . . . . ?
C22 Rh C24 C23 39.17(13) . . . . ?
C21 Rh C24 C23 80.59(14) . . . . ?
C1 Rh C24 C29 92.3(3) . . . . ?
C13 Rh C24 C29 -82.9(3) . . . . ?
C4 Rh C24 C29 15.5(2) . . . . ?
C23 Rh C24 C29 118.3(3) . . . . ?
C25 Rh C24 C29 -123.1(3) . . . . ?
C22 Rh C24 C29 157.4(3) . . . . ?
C21 Rh C24 C29 -161.2(3) . . . . ?
C23 C24 C25 C21 4.0(2) . . . . ?
C29 C24 C25 C21 -169.4(2) . . . . ?
Rh C24 C25 C21 63.70(15) . . . . ?
C23 C24 C25 C30 175.5(2) . . . . ?
C29 C24 C25 C30 2.0(4) . . . . ?
Rh C24 C25 C30 -124.8(2) . . . . ?
C23 C24 C25 Rh -59.70(15) . . . . ?
C29 C24 C25 Rh 126.9(2) . . . . ?
C22 C21 C25 C24 -1.5(2) . . . . ?
C26 C21 C25 C24 169.7(2) . . . . ?
Rh C21 C25 C24 -63.17(15) . . . . ?
C22 C21 C25 C30 -173.1(2) . . . . ?
C26 C21 C25 C30 -1.9(3) . . . . ?
Rh C21 C25 C30 125.2(2) . . . . ?
C22 C21 C25 Rh 61.72(15) . . . . ?
C26 C21 C25 Rh -127.1(2) . . . . ?
C1 Rh C25 C24 100.1(2) . . . . ?
C13 Rh C25 C24 -152.55(13) . . . . ?
C4 Rh C25 C24 -49.60(16) . . . . ?
C23 Rh C25 C24 37.06(13) . . . . ?
C22 Rh C25 C24 79.94(14) . . . . ?
C21 Rh C25 C24 116.51(19) . . . . ?
C1 Rh C25 C21 -16.4(3) . . . . ?
C13 Rh C25 C21 90.95(14) . . . . ?
C4 Rh C25 C21 -166.11(13) . . . . ?
C23 Rh C25 C21 -79.44(14) . . . . ?
C24 Rh C25 C21 -116.51(19) . . . . ?
C22 Rh C25 C21 -36.57(13) . . . . ?
C1 Rh C25 C30 -137.3(2) . . . . ?
C13 Rh C25 C30 -29.9(2) . . . . ?
C4 Rh C25 C30 73.0(2) . . . . ?
C23 Rh C25 C30 159.7(2) . . . . ?
C24 Rh C25 C30 122.6(3) . . . . ?
C22 Rh C25 C30 -157.5(2) . . . . ?
C21 Rh C25 C30 -120.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.079
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_alb380_8
_database_code_depnum_ccdc_archive 'CCDC 1477829'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 N6 Rh, B F4'
_chemical_formula_sum            'C31 H36 B F4 N6 Rh'
_chemical_formula_weight         682.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4355(1)
_cell_length_b                   16.3463(1)
_cell_length_c                   23.5226(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5935.07(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52369
_cell_measurement_theta_min      3.1690
_cell_measurement_theta_max      32.7180

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.2479
_exptl_crystal_size_mid          0.2093
_exptl_crystal_size_min          0.1640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.934
_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            127462
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         31.00
_reflns_number_total             9453
_reflns_number_gt                8329
_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)+(0.0284P)²+4.1660P] 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         9453
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.005
_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 0.134903(6) 0.342609(6) 0.603989(4) 0.01341(3) Uani 1 1 d . . .
C1 C 0.05428(8) 0.43983(8) 0.59657(5) 0.0154(2) Uani 1 1 d . . .
C2 C -0.01457(8) 0.47955(8) 0.62323(6) 0.0176(2) Uani 1 1 d . . .
N1 N 0.07959(7) 0.49641(6) 0.55696(4) 0.01545(19) Uani 1 1 d . . .
C3 C 0.15518(8) 0.48092(8) 0.52460(5) 0.0159(2) Uani 1 1 d . . .
C4 C 0.19647(8) 0.40894(8) 0.54201(5) 0.0156(2) Uani 1 1 d . . .
C5 C 0.27198(8) 0.38957(8) 0.51161(6) 0.0194(2) Uani 1 1 d . . .
H5 H 0.3036 0.3417 0.5214 0.023 Uiso 1 1 calc R . .
C6 C 0.30172(9) 0.43903(9) 0.46736(6) 0.0221(3) Uani 1 1 d . . .
H6 H 0.3525 0.4238 0.4471 0.026 Uiso 1 1 calc R . .
C7 C 0.25804(9) 0.51038(9) 0.45248(6) 0.0230(3) Uani 1 1 d . . .
H7 H 0.2794 0.5439 0.4226 0.028 Uiso 1 1 calc R . .
C8 C 0.18320(9) 0.53255(8) 0.48139(5) 0.0197(2) Uani 1 1 d . . .
H8 H 0.1524 0.5810 0.4720 0.024 Uiso 1 1 calc R . .
N2 N 0.03450(7) 0.56583(7) 0.55588(5) 0.0194(2) Uani 1 1 d . . .
N3 N -0.02281(7) 0.55371(7) 0.59714(5) 0.0189(2) Uani 1 1 d . . .
C9 C -0.08569(10) 0.61857(9) 0.60881(7) 0.0269(3) Uani 1 1 d . . .
H9A H -0.0668 0.6693 0.5904 0.040 Uiso 1 1 calc R . .
H9B H -0.0899 0.6272 0.6499 0.040 Uiso 1 1 calc R . .
H9C H -0.1425 0.6026 0.5939 0.040 Uiso 1 1 calc R . .
C10 C -0.06778(9) 0.45638(10) 0.67348(6) 0.0242(3) Uani 1 1 d . . .
H10A H -0.0827 0.3976 0.6709 0.029 Uiso 1 1 calc R . .
H10B H -0.1225 0.4879 0.6728 0.029 Uiso 1 1 calc R . .
C11 C -0.02108(9) 0.47223(10) 0.73000(6) 0.0256(3) Uani 1 1 d . . .
H11A H -0.0632 0.4665 0.7615 0.031 Uiso 1 1 calc R . .
H11B H 0.0005 0.5293 0.7303 0.031 Uiso 1 1 calc R . .
C12 C 0.05561(9) 0.41395(9) 0.74077(6) 0.0220(3) Uani 1 1 d . . .
H12A H 0.0625 0.4076 0.7824 0.026 Uiso 1 1 calc R . .
H12B H 0.0402 0.3596 0.7252 0.026 Uiso 1 1 calc R . .
C13 C 0.14102(8) 0.43822(8) 0.71655(5) 0.0179(2) Uani 1 1 d . . .
C14 C 0.18474(8) 0.41260(7) 0.66753(5) 0.0150(2) Uani 1 1 d . . .
N4 N 0.19485(7) 0.49019(7) 0.74451(5) 0.0195(2) Uani 1 1 d . . .
C15 C 0.18109(11) 0.53088(10) 0.79917(6) 0.0298(3) Uani 1 1 d . . .
H15A H 0.1208 0.5493 0.8018 0.045 Uiso 1 1 calc R . .
H15B H 0.2199 0.5781 0.8022 0.045 Uiso 1 1 calc R . .
H15C H 0.1934 0.4925 0.8301 0.045 Uiso 1 1 calc R . .
N5 N 0.26982(7) 0.50035(7) 0.71898(5) 0.0197(2) Uani 1 1 d . . .
N6 N 0.26225(7) 0.45307(6) 0.67252(4) 0.01567(19) Uani 1 1 d . . .
C16 C 0.33993(8) 0.44656(8) 0.63885(5) 0.0169(2) Uani 1 1 d . . .
C17 C 0.38633(9) 0.37411(9) 0.64122(6) 0.0227(3) Uani 1 1 d . . .
H17 H 0.3651 0.3288 0.6623 0.027 Uiso 1 1 calc R . .
C18 C 0.46444(10) 0.36890(10) 0.61221(7) 0.0286(3) Uani 1 1 d . . .
H18 H 0.4968 0.3195 0.6130 0.034 Uiso 1 1 calc R . .
C19 C 0.49523(9) 0.43574(11) 0.58210(7) 0.0305(3) Uani 1 1 d . . .
H19 H 0.5488 0.4321 0.5624 0.037 Uiso 1 1 calc R . .
C20 C 0.44835(10) 0.50769(10) 0.58061(7) 0.0315(3) Uani 1 1 d . . .
H20 H 0.4699 0.5533 0.5600 0.038 Uiso 1 1 calc R . .
C21 C 0.36969(9) 0.51364(9) 0.60923(6) 0.0241(3) Uani 1 1 d . . .
H21 H 0.3372 0.5630 0.6084 0.029 Uiso 1 1 calc R . .
C22 C 0.13945(9) 0.22725(8) 0.55292(6) 0.0194(2) Uani 1 1 d . . .
C23 C 0.19541(9) 0.21884(8) 0.60143(6) 0.0204(3) Uani 1 1 d . . .
C24 C 0.14159(9) 0.22229(8) 0.65127(6) 0.0208(3) Uani 1 1 d . . .
C25 C 0.05419(9) 0.23399(8) 0.63402(6) 0.0202(2) Uani 1 1 d . . .
C26 C 0.05326(8) 0.23936(8) 0.57286(6) 0.0192(2) Uani 1 1 d . . .
C27 C 0.16554(11) 0.21540(9) 0.49227(6) 0.0274(3) Uani 1 1 d . . .
H27A H 0.1200 0.2367 0.4673 0.041 Uiso 1 1 calc R . .
H27B H 0.1739 0.1570 0.4848 0.041 Uiso 1 1 calc R . .
H27C H 0.2198 0.2448 0.4850 0.041 Uiso 1 1 calc R . .
C28 C 0.28866(10) 0.19217(9) 0.59915(8) 0.0297(3) Uani 1 1 d . . .
H28A H 0.3203 0.2265 0.5720 0.045 Uiso 1 1 calc R . .
H28B H 0.2917 0.1349 0.5870 0.045 Uiso 1 1 calc R . .
H28C H 0.3147 0.1977 0.6369 0.045 Uiso 1 1 calc R . .
C29 C 0.17150(12) 0.20892(9) 0.71107(7) 0.0301(3) Uani 1 1 d . . .
H29A H 0.2309 0.2293 0.7152 0.045 Uiso 1 1 calc R . .
H29B H 0.1700 0.1503 0.7199 0.045 Uiso 1 1 calc R . .
H29C H 0.1333 0.2384 0.7373 0.045 Uiso 1 1 calc R . .
C30 C -0.02469(11) 0.22389(10) 0.67060(7) 0.0309(3) Uani 1 1 d . . .
H30A H -0.0101 0.2371 0.7101 0.046 Uiso 1 1 calc R . .
H30B H -0.0451 0.1672 0.6683 0.046 Uiso 1 1 calc R . .
H30C H -0.0704 0.2608 0.6573 0.046 Uiso 1 1 calc R . .
C31 C -0.02642(9) 0.24602(9) 0.53646(7) 0.0265(3) Uani 1 1 d . . .
H31A H -0.0743 0.2679 0.5592 0.040 Uiso 1 1 calc R . .
H31B H -0.0421 0.1917 0.5221 0.040 Uiso 1 1 calc R . .
H31C H -0.0148 0.2827 0.5044 0.040 Uiso 1 1 calc R . .
B B 0.74370(11) 0.29777(11) 0.65716(7) 0.0239(3) Uani 1 1 d . . .
F1 F 0.79594(7) 0.32186(7) 0.61182(4) 0.0335(2) Uani 1 1 d . . .
F2 F 0.74239(8) 0.21352(6) 0.66075(5) 0.0418(2) Uani 1 1 d . . .
F3 F 0.77720(7) 0.33085(7) 0.70726(4) 0.0380(2) Uani 1 1 d . . .
F4 F 0.66056(8) 0.32738(9) 0.64883(6) 0.0582(4) 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 C1 2.0259(12) . ?
Rh C14 2.0334(12) . ?
Rh C4 2.0504(12) . ?
Rh C23 2.2291(13) . ?
Rh C26 2.2299(13) . ?
Rh C22 2.2369(13) . ?
Rh C24 2.2618(13) . ?
Rh C25 2.2811(13) . ?
C1 N1 1.3698(16) . ?
C1 C2 1.3945(17) . ?
C2 N3 1.3646(17) . ?
C2 C10 1.4883(19) . ?
N1 N2 1.3314(15) . ?
N1 C3 1.4159(16) . ?
C3 C8 1.3900(18) . ?
C3 C4 1.3995(17) . ?
C4 C5 1.4037(17) . ?
C5 C6 1.3956(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3887(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N2 N3 1.3281(16) . ?
N3 C9 1.4635(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.540(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4900(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N4 1.3581(17) . ?
C13 C14 1.4002(17) . ?
C14 N6 1.3722(16) . ?
N4 N5 1.3142(16) . ?
N4 C15 1.4631(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N5 N6 1.3437(15) . ?
N6 C16 1.4410(16) . ?
C16 C21 1.3780(19) . ?
C16 C17 1.3851(18) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C26 1.4245(18) . ?
C22 C23 1.4378(19) . ?
C22 C27 1.495(2) . ?
C23 C24 1.438(2) . ?
C23 C28 1.505(2) . ?
C24 C25 1.4217(19) . ?
C24 C29 1.496(2) . ?
C25 C26 1.441(2) . ?
C25 C30 1.500(2) . ?
C26 C31 1.5026(19) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B F2 1.380(2) . ?
B F4 1.386(2) . ?
B F1 1.3937(18) . ?
B F3 1.3960(19) . ?

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 Rh C14 81.62(5) . . ?
C1 Rh C4 78.97(5) . . ?
C14 Rh C4 92.85(5) . . ?
C1 Rh C23 165.23(5) . . ?
C14 Rh C23 111.84(5) . . ?
C4 Rh C23 105.46(5) . . ?
C1 Rh C26 102.61(5) . . ?
C14 Rh C26 151.77(5) . . ?
C4 Rh C26 115.38(5) . . ?
C23 Rh C26 62.68(5) . . ?
C1 Rh C22 129.36(5) . . ?
C14 Rh C22 149.00(5) . . ?
C4 Rh C22 92.83(5) . . ?
C23 Rh C22 37.56(5) . . ?
C26 Rh C22 37.19(5) . . ?
C1 Rh C24 138.81(5) . . ?
C14 Rh C24 96.35(5) . . ?
C4 Rh C24 142.02(5) . . ?
C23 Rh C24 37.34(5) . . ?
C26 Rh C24 61.91(5) . . ?
C22 Rh C24 61.94(5) . . ?
C1 Rh C25 107.56(5) . . ?
C14 Rh C25 114.64(5) . . ?
C4 Rh C25 152.24(5) . . ?
C23 Rh C25 62.01(5) . . ?
C26 Rh C25 37.25(5) . . ?
C22 Rh C25 61.79(5) . . ?
C24 Rh C25 36.47(5) . . ?
N1 C1 C2 102.06(11) . . ?
N1 C1 Rh 114.40(9) . . ?
C2 C1 Rh 142.62(10) . . ?
N3 C2 C1 106.40(11) . . ?
N3 C2 C10 122.13(12) . . ?
C1 C2 C10 131.25(12) . . ?
N2 N1 C1 116.07(11) . . ?
N2 N1 C3 124.95(11) . . ?
C1 N1 C3 118.68(10) . . ?
C8 C3 C4 125.65(12) . . ?
C8 C3 N1 122.75(12) . . ?
C4 C3 N1 111.61(11) . . ?
C3 C4 C5 114.75(11) . . ?
C3 C4 Rh 116.21(9) . . ?
C5 C4 Rh 128.89(10) . . ?
C6 C5 C4 121.49(12) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 120.91(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 119.90(12) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C3 117.29(13) . . ?
C7 C8 H8 121.4 . . ?
C3 C8 H8 121.4 . . ?
N3 N2 N1 101.95(10) . . ?
N2 N3 C2 113.53(11) . . ?
N2 N3 C9 118.08(11) . . ?
C2 N3 C9 128.39(12) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 112.69(11) . . ?
C2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 113.52(12) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 116.90(12) . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C11 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
N4 C13 C14 106.92(11) . . ?
N4 C13 C12 121.51(12) . . ?
C14 C13 C12 131.43(12) . . ?
N6 C14 C13 101.86(11) . . ?
N6 C14 Rh 131.61(9) . . ?
C13 C14 Rh 126.25(9) . . ?
N5 N4 C13 113.36(11) . . ?
N5 N4 C15 118.15(12) . . ?
C13 N4 C15 128.40(12) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 N5 N6 102.84(10) . . ?
N5 N6 C14 115.01(10) . . ?
N5 N6 C16 114.66(10) . . ?
C14 N6 C16 130.01(10) . . ?
C21 C16 C17 121.90(13) . . ?
C21 C16 N6 119.77(12) . . ?
C17 C16 N6 118.11(12) . . ?
C16 C17 C18 118.80(14) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.05(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.29(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.29(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 118.67(14) . . ?
C16 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C26 C22 C23 108.24(12) . . ?
C26 C22 C27 125.72(13) . . ?
C23 C22 C27 125.67(12) . . ?
C26 C22 Rh 71.14(7) . . ?
C23 C22 Rh 70.93(7) . . ?
C27 C22 Rh 129.06(10) . . ?
C22 C23 C24 107.24(12) . . ?
C22 C23 C28 125.03(13) . . ?
C24 C23 C28 126.37(13) . . ?
C22 C23 Rh 71.51(7) . . ?
C24 C23 Rh 72.57(8) . . ?
C28 C23 Rh 131.65(10) . . ?
C25 C24 C23 108.71(12) . . ?
C25 C24 C29 125.50(14) . . ?
C23 C24 C29 125.62(13) . . ?
C25 C24 Rh 72.50(7) . . ?
C23 C24 Rh 70.10(8) . . ?
C29 C24 Rh 127.10(10) . . ?
C24 C25 C26 107.61(12) . . ?
C24 C25 C30 126.28(13) . . ?
C26 C25 C30 124.83(13) . . ?
C24 C25 Rh 71.03(8) . . ?
C26 C25 Rh 69.45(7) . . ?
C30 C25 Rh 134.96(10) . . ?
C22 C26 C25 108.11(12) . . ?
C22 C26 C31 125.94(13) . . ?
C25 C26 C31 125.55(12) . . ?
C22 C26 Rh 71.67(7) . . ?
C25 C26 Rh 73.30(7) . . ?
C31 C26 Rh 126.51(9) . . ?
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 . . ?
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 . . ?
F2 B F4 110.10(14) . . ?
F2 B F1 109.72(13) . . ?
F4 B F1 109.21(13) . . ?
F2 B F3 109.89(13) . . ?
F4 B F3 109.09(14) . . ?
F1 B F3 108.81(13) . . ?

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
C14 Rh C1 N1 94.60(9) . . . . ?
C4 Rh C1 N1 0.01(9) . . . . ?
C23 Rh C1 N1 -109.0(2) . . . . ?
C26 Rh C1 N1 -113.81(9) . . . . ?
C22 Rh C1 N1 -84.54(10) . . . . ?
C24 Rh C1 N1 -175.31(8) . . . . ?
C25 Rh C1 N1 -152.10(9) . . . . ?
C14 Rh C1 C2 -71.71(16) . . . . ?
C4 Rh C1 C2 -166.29(16) . . . . ?
C23 Rh C1 C2 84.7(3) . . . . ?
C26 Rh C1 C2 79.89(16) . . . . ?
C22 Rh C1 C2 109.15(16) . . . . ?
C24 Rh C1 C2 18.38(19) . . . . ?
C25 Rh C1 C2 41.59(16) . . . . ?
N1 C1 C2 N3 0.15(13) . . . . ?
Rh C1 C2 N3 167.41(12) . . . . ?
N1 C1 C2 C10 -174.34(14) . . . . ?
Rh C1 C2 C10 -7.1(3) . . . . ?
C2 C1 N1 N2 -0.27(14) . . . . ?
Rh C1 N1 N2 -171.82(8) . . . . ?
C2 C1 N1 C3 173.75(11) . . . . ?
Rh C1 N1 C3 2.20(14) . . . . ?
N2 N1 C3 C8 -10.14(19) . . . . ?
C1 N1 C3 C8 176.42(12) . . . . ?
N2 N1 C3 C4 169.50(11) . . . . ?
C1 N1 C3 C4 -3.94(16) . . . . ?
C8 C3 C4 C5 -0.52(19) . . . . ?
N1 C3 C4 C5 179.85(11) . . . . ?
C8 C3 C4 Rh -176.53(10) . . . . ?
N1 C3 C4 Rh 3.84(13) . . . . ?
C1 Rh C4 C3 -2.20(9) . . . . ?
C14 Rh C4 C3 -83.09(10) . . . . ?
C23 Rh C4 C3 163.31(9) . . . . ?
C26 Rh C4 C3 96.63(10) . . . . ?
C22 Rh C4 C3 127.39(10) . . . . ?
C24 Rh C4 C3 172.79(8) . . . . ?
C25 Rh C4 C3 104.63(13) . . . . ?
C1 Rh C4 C5 -177.54(12) . . . . ?
C14 Rh C4 C5 101.57(12) . . . . ?
C23 Rh C4 C5 -12.02(13) . . . . ?
C26 Rh C4 C5 -78.70(12) . . . . ?
C22 Rh C4 C5 -47.94(12) . . . . ?
C24 Rh C4 C5 -2.54(16) . . . . ?
C25 Rh C4 C5 -70.70(16) . . . . ?
C3 C4 C5 C6 -0.48(18) . . . . ?
Rh C4 C5 C6 174.92(10) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C3 -0.1(2) . . . . ?
C4 C3 C8 C7 0.8(2) . . . . ?
N1 C3 C8 C7 -179.57(12) . . . . ?
C1 N1 N2 N3 0.28(14) . . . . ?
C3 N1 N2 N3 -173.33(11) . . . . ?
N1 N2 N3 C2 -0.16(14) . . . . ?
N1 N2 N3 C9 -179.72(11) . . . . ?
C1 C2 N3 N2 0.01(15) . . . . ?
C10 C2 N3 N2 175.12(12) . . . . ?
C1 C2 N3 C9 179.51(13) . . . . ?
C10 C2 N3 C9 -5.4(2) . . . . ?
N3 C2 C10 C11 -95.75(15) . . . . ?
C1 C2 C10 C11 78.01(19) . . . . ?
C2 C10 C11 C12 -69.95(16) . . . . ?
C10 C11 C12 C13 86.41(16) . . . . ?
C11 C12 C13 N4 84.45(16) . . . . ?
C11 C12 C13 C14 -100.38(17) . . . . ?
N4 C13 C14 N6 0.56(13) . . . . ?
C12 C13 C14 N6 -175.15(13) . . . . ?
N4 C13 C14 Rh -173.95(9) . . . . ?
C12 C13 C14 Rh 10.3(2) . . . . ?
C1 Rh C14 N6 -110.71(12) . . . . ?
C4 Rh C14 N6 -32.31(12) . . . . ?
C23 Rh C14 N6 75.61(12) . . . . ?
C26 Rh C14 N6 148.22(11) . . . . ?
C22 Rh C14 N6 68.00(16) . . . . ?
C24 Rh C14 N6 110.79(12) . . . . ?
C25 Rh C14 N6 143.75(11) . . . . ?
C1 Rh C14 C13 62.09(11) . . . . ?
C4 Rh C14 C13 140.49(11) . . . . ?
C23 Rh C14 C13 -111.60(11) . . . . ?
C26 Rh C14 C13 -38.98(17) . . . . ?
C22 Rh C14 C13 -119.20(12) . . . . ?
C24 Rh C14 C13 -76.41(11) . . . . ?
C25 Rh C14 C13 -43.46(12) . . . . ?
C14 C13 N4 N5 -0.76(15) . . . . ?
C12 C13 N4 N5 175.46(12) . . . . ?
C14 C13 N4 C15 -177.19(13) . . . . ?
C12 C13 N4 C15 -1.0(2) . . . . ?
C13 N4 N5 N6 0.59(14) . . . . ?
C15 N4 N5 N6 177.42(12) . . . . ?
N4 N5 N6 C14 -0.21(14) . . . . ?
N4 N5 N6 C16 -174.32(10) . . . . ?
C13 C14 N6 N5 -0.22(14) . . . . ?
Rh C14 N6 N5 173.85(9) . . . . ?
C13 C14 N6 C16 172.78(12) . . . . ?
Rh C14 N6 C16 -13.1(2) . . . . ?
N5 N6 C16 C21 -69.00(16) . . . . ?
C14 N6 C16 C21 117.97(15) . . . . ?
N5 N6 C16 C17 105.74(14) . . . . ?
C14 N6 C16 C17 -67.29(18) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
N6 C16 C17 C18 -175.52(12) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C17 C18 C19 C20 -0.2(2) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C17 C16 C21 C20 0.5(2) . . . . ?
N6 C16 C21 C20 175.08(13) . . . . ?
C19 C20 C21 C16 0.0(2) . . . . ?
C1 Rh C22 C26 -52.11(10) . . . . ?
C14 Rh C22 C26 129.53(10) . . . . ?
C4 Rh C22 C26 -130.15(8) . . . . ?
C23 Rh C22 C26 117.91(11) . . . . ?
C24 Rh C22 C26 79.62(8) . . . . ?
C25 Rh C22 C26 38.05(8) . . . . ?
C1 Rh C22 C23 -170.03(8) . . . . ?
C14 Rh C22 C23 11.62(14) . . . . ?
C4 Rh C22 C23 111.94(8) . . . . ?
C26 Rh C22 C23 -117.91(11) . . . . ?
C24 Rh C22 C23 -38.29(8) . . . . ?
C25 Rh C22 C23 -79.86(9) . . . . ?
C1 Rh C22 C27 69.04(14) . . . . ?
C14 Rh C22 C27 -109.31(14) . . . . ?
C4 Rh C22 C27 -9.00(13) . . . . ?
C23 Rh C22 C27 -120.93(16) . . . . ?
C26 Rh C22 C27 121.15(16) . . . . ?
C24 Rh C22 C27 -159.23(14) . . . . ?
C25 Rh C22 C27 159.20(14) . . . . ?
C26 C22 C23 C24 2.55(15) . . . . ?
C27 C22 C23 C24 -170.83(13) . . . . ?
Rh C22 C23 C24 64.25(9) . . . . ?
C26 C22 C23 C28 169.88(13) . . . . ?
C27 C22 C23 C28 -3.5(2) . . . . ?
Rh C22 C23 C28 -128.42(14) . . . . ?
C26 C22 C23 Rh -61.70(9) . . . . ?
C27 C22 C23 Rh 124.93(14) . . . . ?
C1 Rh C23 C22 31.7(2) . . . . ?
C14 Rh C23 C22 -173.58(8) . . . . ?
C4 Rh C23 C22 -74.00(8) . . . . ?
C26 Rh C23 C22 36.96(8) . . . . ?
C24 Rh C23 C22 115.62(11) . . . . ?
C25 Rh C23 C22 79.22(8) . . . . ?
C1 Rh C23 C24 -83.9(2) . . . . ?
C14 Rh C23 C24 70.79(9) . . . . ?
C4 Rh C23 C24 170.38(8) . . . . ?
C26 Rh C23 C24 -78.67(8) . . . . ?
C22 Rh C23 C24 -115.62(11) . . . . ?
C25 Rh C23 C24 -36.41(8) . . . . ?
C1 Rh C23 C28 152.52(18) . . . . ?
C14 Rh C23 C28 -52.74(15) . . . . ?
C4 Rh C23 C28 46.84(15) . . . . ?
C26 Rh C23 C28 157.80(16) . . . . ?
C22 Rh C23 C28 120.84(18) . . . . ?
C24 Rh C23 C28 -123.53(17) . . . . ?
C25 Rh C23 C28 -159.94(16) . . . . ?
C22 C23 C24 C25 -0.95(15) . . . . ?
C28 C23 C24 C25 -168.07(13) . . . . ?
Rh C23 C24 C25 62.60(9) . . . . ?
C22 C23 C24 C29 174.46(13) . . . . ?
C28 C23 C24 C29 7.3(2) . . . . ?
Rh C23 C24 C29 -121.99(14) . . . . ?
C22 C23 C24 Rh -63.55(9) . . . . ?
C28 C23 C24 Rh 129.33(14) . . . . ?
C1 Rh C24 C25 39.20(12) . . . . ?
C14 Rh C24 C25 123.72(8) . . . . ?
C4 Rh C24 C25 -133.33(9) . . . . ?
C23 Rh C24 C25 -118.16(11) . . . . ?
C26 Rh C24 C25 -37.26(8) . . . . ?
C22 Rh C24 C25 -79.63(9) . . . . ?
C1 Rh C24 C23 157.35(8) . . . . ?
C14 Rh C24 C23 -118.12(8) . . . . ?
C4 Rh C24 C23 -15.18(12) . . . . ?
C26 Rh C24 C23 80.90(8) . . . . ?
C22 Rh C24 C23 38.52(8) . . . . ?
C25 Rh C24 C23 118.16(11) . . . . ?
C1 Rh C24 C29 -82.46(15) . . . . ?
C14 Rh C24 C29 2.06(14) . . . . ?
C4 Rh C24 C29 105.01(14) . . . . ?
C23 Rh C24 C29 120.19(16) . . . . ?
C26 Rh C24 C29 -158.92(15) . . . . ?
C22 Rh C24 C29 158.71(15) . . . . ?
C25 Rh C24 C29 -121.66(17) . . . . ?
C23 C24 C25 C26 -0.98(15) . . . . ?
C29 C24 C25 C26 -176.40(13) . . . . ?
Rh C24 C25 C26 60.10(9) . . . . ?
C23 C24 C25 C30 166.50(13) . . . . ?
C29 C24 C25 C30 -8.9(2) . . . . ?
Rh C24 C25 C30 -132.42(14) . . . . ?
C23 C24 C25 Rh -61.08(9) . . . . ?
C29 C24 C25 Rh 123.50(14) . . . . ?
C1 Rh C25 C24 -154.11(8) . . . . ?
C14 Rh C25 C24 -65.43(9) . . . . ?
C4 Rh C25 C24 106.08(12) . . . . ?
C23 Rh C25 C24 37.27(8) . . . . ?
C26 Rh C25 C24 118.07(12) . . . . ?
C22 Rh C25 C24 80.07(9) . . . . ?
C1 Rh C25 C26 87.82(8) . . . . ?
C14 Rh C25 C26 176.51(7) . . . . ?
C4 Rh C25 C26 -11.99(14) . . . . ?
C23 Rh C25 C26 -80.80(8) . . . . ?
C22 Rh C25 C26 -37.99(8) . . . . ?
C24 Rh C25 C26 -118.07(12) . . . . ?
C1 Rh C25 C30 -31.36(16) . . . . ?
C14 Rh C25 C30 57.32(16) . . . . ?
C4 Rh C25 C30 -131.17(15) . . . . ?
C23 Rh C25 C30 160.02(17) . . . . ?
C26 Rh C25 C30 -119.18(18) . . . . ?
C22 Rh C25 C30 -157.17(17) . . . . ?
C24 Rh C25 C30 122.75(18) . . . . ?
C23 C22 C26 C25 -3.17(15) . . . . ?
C27 C22 C26 C25 170.20(13) . . . . ?
Rh C22 C26 C25 -64.74(9) . . . . ?
C23 C22 C26 C31 -176.17(13) . . . . ?
C27 C22 C26 C31 -2.8(2) . . . . ?
Rh C22 C26 C31 122.27(13) . . . . ?
C23 C22 C26 Rh 61.56(9) . . . . ?
C27 C22 C26 Rh -125.07(14) . . . . ?
C24 C25 C26 C22 2.57(14) . . . . ?
C30 C25 C26 C22 -165.15(13) . . . . ?
Rh C25 C26 C22 63.67(9) . . . . ?
C24 C25 C26 C31 175.60(13) . . . . ?
C30 C25 C26 C31 7.9(2) . . . . ?
Rh C25 C26 C31 -123.30(13) . . . . ?
C24 C25 C26 Rh -61.10(9) . . . . ?
C30 C25 C26 Rh 131.18(13) . . . . ?
C1 Rh C26 C22 141.30(8) . . . . ?
C14 Rh C26 C22 -122.91(11) . . . . ?
C4 Rh C26 C22 57.67(9) . . . . ?
C23 Rh C26 C22 -37.32(8) . . . . ?
C24 Rh C26 C22 -79.70(9) . . . . ?
C25 Rh C26 C22 -116.18(11) . . . . ?
C1 Rh C26 C25 -102.52(8) . . . . ?
C14 Rh C26 C25 -6.73(14) . . . . ?
C4 Rh C26 C25 173.85(7) . . . . ?
C23 Rh C26 C25 78.86(8) . . . . ?
C22 Rh C26 C25 116.18(11) . . . . ?
C24 Rh C26 C25 36.48(8) . . . . ?
C1 Rh C26 C31 19.70(13) . . . . ?
C14 Rh C26 C31 115.49(14) . . . . ?
C4 Rh C26 C31 -63.93(13) . . . . ?
C23 Rh C26 C31 -158.92(14) . . . . ?
C22 Rh C26 C31 -121.60(16) . . . . ?
C24 Rh C26 C31 158.70(14) . . . . ?
C25 Rh C26 C31 122.22(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.063
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_alb389_7
_database_code_depnum_ccdc_archive 'CCDC 1477830'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C23 H37 Cl N6 Rh, 0.21 (B F4), 0.79 (Cl), 0.24 (H2 O)'
_chemical_formula_sum            'C23 H37.48 B0.21 Cl1.79 F0.84 N6 O0.24 Rh'
_chemical_formula_weight         586.33

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4774(4)
_cell_length_b                   17.4666(7)
_cell_length_c                   15.7881(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.342(4)
_cell_angle_gamma                90.00
_cell_volume                     2611.35(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9618
_cell_measurement_theta_min      3.1520
_cell_measurement_theta_max      26.7260

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.2270
_exptl_crystal_size_mid          0.1286
_exptl_crystal_size_min          0.0296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1213.4
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.975
_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) 
;

_exptl_special_details           
; 
 The hydrogen atoms of the water molecule could not be detected.
 All B-F distances were restrained to be equal using SADI. 
;

_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            27799
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         26.81
_reflns_number_total             5534
_reflns_number_gt                4936
_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)+(0.0270P)²+2.4195P] 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         5534
_refine_ls_number_parameters     323
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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 0.219643(18) 0.528032(9) 0.737163(11) 0.01660(6) Uani 1 1 d . . .
Cl1 Cl 0.34980(6) 0.64156(3) 0.77830(4) 0.02515(13) Uani 1 1 d . . .
C1 C 0.3867(2) 0.46951(12) 0.69404(14) 0.0175(4) Uani 1 1 d . . .
N1 N 0.4855(2) 0.49574(11) 0.63984(12) 0.0185(4) Uani 1 1 d . . .
C8 C 0.5165(3) 0.57408(13) 0.61258(15) 0.0218(5) Uani 1 1 d . . .
H8A H 0.4387 0.6084 0.6284 0.026 Uiso 1 1 calc R . .
H8B H 0.5219 0.5752 0.5501 0.026 Uiso 1 1 calc R . .
C9 C 0.6538(3) 0.60324(15) 0.65238(18) 0.0294(6) Uani 1 1 d . . .
H9A H 0.6434 0.6105 0.7134 0.044 Uiso 1 1 calc R . .
H9B H 0.6782 0.6522 0.6263 0.044 Uiso 1 1 calc R . .
H9C H 0.7289 0.5659 0.6433 0.044 Uiso 1 1 calc R . .
N2 N 0.5637(2) 0.44073(11) 0.60626(13) 0.0228(4) Uani 1 1 d . . .
N3 N 0.5140(2) 0.37741(11) 0.63956(13) 0.0233(4) Uani 1 1 d . . .
C10 C 0.5691(3) 0.30388(14) 0.6118(2) 0.0380(7) Uani 1 1 d . . .
H10A H 0.6496 0.3126 0.5759 0.057 Uiso 0.792(4) 1 calc PR . 1
H10B H 0.4949 0.2762 0.5793 0.057 Uiso 0.792(4) 1 calc PR . 1
H10C H 0.5997 0.2735 0.6614 0.057 Uiso 0.792(4) 1 calc PR . 1
H10D H 0.5132 0.2623 0.6352 0.057 Uiso 0.208(4) 1 calc PR . 2
H10E H 0.6678 0.2987 0.6318 0.057 Uiso 0.208(4) 1 calc PR . 2
H10F H 0.5631 0.3013 0.5497 0.057 Uiso 0.208(4) 1 calc PR . 2
C2 C 0.4077(2) 0.39081(13) 0.69286(15) 0.0210(5) Uani 1 1 d . . .
C3 C 0.3434(3) 0.33034(14) 0.74560(16) 0.0272(5) Uani 1 1 d . . .
H3A H 0.3357 0.2821 0.7128 0.033 Uiso 1 1 calc R . .
H3B H 0.2470 0.3462 0.7601 0.033 Uiso 1 1 calc R . .
C4 C 0.4331(3) 0.31666(14) 0.82724(17) 0.0319(6) Uani 1 1 d . . .
H4A H 0.3779 0.2860 0.8669 0.038 Uiso 1 1 calc R . .
H4B H 0.5180 0.2868 0.8136 0.038 Uiso 1 1 calc R . .
C5 C 0.4791(3) 0.39134(14) 0.87060(16) 0.0279(6) Uani 1 1 d . . .
H5A H 0.5432 0.3786 0.9197 0.034 Uiso 1 1 calc R . .
H5B H 0.5341 0.4215 0.8303 0.034 Uiso 1 1 calc R . .
C6 C 0.3623(3) 0.44092(13) 0.90120(15) 0.0229(5) Uani 1 1 d . . .
C7 C 0.2669(3) 0.49195(13) 0.86076(15) 0.0205(5) Uani 1 1 d . . .
N4 N 0.2041(2) 0.52500(11) 0.92896(12) 0.0218(4) Uani 1 1 d . . .
C11 C 0.1032(3) 0.58933(14) 0.93130(16) 0.0273(5) Uani 1 1 d . . .
H11A H 0.0158 0.5718 0.9577 0.033 Uiso 1 1 calc R . .
H11B H 0.0778 0.6057 0.8726 0.033 Uiso 1 1 calc R . .
C12 C 0.1636(3) 0.65682(17) 0.98066(19) 0.0408(7) Uani 1 1 d . . .
H12A H 0.1831 0.6417 1.0398 0.061 Uiso 1 1 calc R . .
H12B H 0.0955 0.6990 0.9785 0.061 Uiso 1 1 calc R . .
H12C H 0.2515 0.6734 0.9557 0.061 Uiso 1 1 calc R . .
N5 N 0.2488(2) 0.49873(12) 1.00459(13) 0.0249(4) Uani 1 1 d . . .
N6 N 0.3446(2) 0.44755(11) 0.98602(13) 0.0245(4) Uani 1 1 d . . .
C13 C 0.4138(3) 0.40558(15) 1.05655(16) 0.0313(6) Uani 1 1 d . . .
H13A H 0.3836 0.3519 1.0546 0.047 Uiso 1 1 calc R . .
H13B H 0.3875 0.4284 1.1104 0.047 Uiso 1 1 calc R . .
H13C H 0.5165 0.4083 1.0519 0.047 Uiso 1 1 calc R . .
C14 C 0.0457(3) 0.46440(13) 0.67762(16) 0.0231(5) Uani 1 1 d . . .
C15 C -0.0183(3) 0.51981(14) 0.73211(15) 0.0227(5) Uani 1 1 d . . .
C16 C 0.0180(2) 0.59379(13) 0.70502(15) 0.0220(5) Uani 1 1 d . . .
C17 C 0.1020(2) 0.58525(13) 0.63016(15) 0.0217(5) Uani 1 1 d . . .
C18 C 0.1143(2) 0.50647(14) 0.61203(15) 0.0211(5) Uani 1 1 d . . .
C19 C 0.0079(3) 0.38114(15) 0.67426(18) 0.0319(6) Uani 1 1 d . . .
H19A H 0.0800 0.3530 0.6442 0.048 Uiso 1 1 calc R . .
H19B H -0.0840 0.3748 0.6444 0.048 Uiso 1 1 calc R . .
H19C H 0.0030 0.3611 0.7321 0.048 Uiso 1 1 calc R . .
C20 C -0.1166(3) 0.49828(16) 0.80034(17) 0.0314(6) Uani 1 1 d . . .
H20A H -0.0697 0.4615 0.8391 0.047 Uiso 1 1 calc R . .
H20B H -0.2021 0.4750 0.7746 0.047 Uiso 1 1 calc R . .
H20C H -0.1420 0.5442 0.8319 0.047 Uiso 1 1 calc R . .
C21 C -0.0263(3) 0.67007(15) 0.73801(17) 0.0300(6) Uani 1 1 d . . .
H21A H -0.0873 0.6626 0.7860 0.045 Uiso 1 1 calc R . .
H21B H -0.0782 0.6982 0.6930 0.045 Uiso 1 1 calc R . .
H21C H 0.0575 0.6993 0.7567 0.045 Uiso 1 1 calc R . .
C22 C 0.1506(3) 0.65068(15) 0.57810(17) 0.0315(6) Uani 1 1 d . . .
H22A H 0.1981 0.6886 0.6151 0.047 Uiso 1 1 calc R . .
H22B H 0.0691 0.6745 0.5484 0.047 Uiso 1 1 calc R . .
H22C H 0.2166 0.6320 0.5366 0.047 Uiso 1 1 calc R . .
C23 C 0.1801(3) 0.47180(15) 0.53615(16) 0.0260(5) Uani 1 1 d . . .
H23A H 0.2567 0.5049 0.5179 0.039 Uiso 1 1 calc R . .
H23B H 0.1085 0.4667 0.4899 0.039 Uiso 1 1 calc R . .
H23C H 0.2182 0.4212 0.5510 0.039 Uiso 1 1 calc R . .
Cl2 Cl 0.21349(11) 0.25938(8) 0.51915(7) 0.0376(4) Uani 0.792(4) 1 d P A 1
B B 0.2040(15) 0.2378(9) 0.5053(10) 0.034(7) Uiso 0.208(4) 1 d PD A 2
F1 F 0.3330(12) 0.2692(6) 0.5108(7) 0.064(3) Uiso 0.208(4) 1 d PD A 2
F2 F 0.1707(16) 0.1954(8) 0.4386(9) 0.091(4) Uiso 0.208(4) 1 d PD A 2
F3 F 0.1097(17) 0.2956(9) 0.5029(10) 0.107(5) Uiso 0.208(4) 1 d PD A 2
F4 F 0.1827(15) 0.2015(8) 0.5794(9) 0.096(5) Uiso 0.208(4) 1 d PD A 2
O O 0.0606(9) 0.1585(5) 0.3923(5) 0.0346(18) Uiso 0.237(7) 1 d P B 1


_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 C1 2.026(2) . ?
Rh C7 2.082(2) . ?
Rh C14 2.170(2) . ?
Rh C18 2.209(2) . ?
Rh C17 2.223(2) . ?
Rh C15 2.257(2) . ?
Rh C16 2.269(2) . ?
Rh Cl1 2.4104(6) . ?
C1 N1 1.373(3) . ?
C1 C2 1.389(3) . ?
N1 N2 1.336(3) . ?
N1 C8 1.468(3) . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 N3 1.320(3) . ?
N3 C2 1.359(3) . ?
N3 C10 1.461(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C2 C3 1.491(3) . ?
C3 C4 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.501(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.361(3) . ?
C6 C7 1.405(3) . ?
C7 N4 1.378(3) . ?
N4 N5 1.332(3) . ?
N4 C11 1.477(3) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N5 N6 1.316(3) . ?
N6 C13 1.465(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.445(3) . ?
C14 C18 1.446(3) . ?
C14 C19 1.498(3) . ?
C15 C16 1.408(3) . ?
C15 C20 1.500(3) . ?
C16 C17 1.459(3) . ?
C16 C21 1.497(3) . ?
C17 C18 1.411(3) . ?
C17 C22 1.491(3) . ?
C18 C23 1.501(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B F2 1.316(13) . ?
B F1 1.339(13) . ?
B F3 1.348(14) . ?
B F4 1.353(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh C7 91.21(9) . . ?
C1 Rh C14 100.73(9) . . ?
C7 Rh C14 112.43(9) . . ?
C1 Rh C18 86.79(9) . . ?
C7 Rh C18 149.17(9) . . ?
C14 Rh C18 38.55(9) . . ?
C1 Rh C17 110.24(9) . . ?
C7 Rh C17 158.50(9) . . ?
C14 Rh C17 63.43(9) . . ?
C18 Rh C17 37.14(9) . . ?
C1 Rh C15 138.52(9) . . ?
C7 Rh C15 100.96(9) . . ?
C14 Rh C15 38.02(9) . . ?
C18 Rh C15 62.84(9) . . ?
C17 Rh C15 62.14(9) . . ?
C1 Rh C16 147.44(9) . . ?
C7 Rh C16 120.65(9) . . ?
C14 Rh C16 62.90(9) . . ?
C18 Rh C16 62.66(9) . . ?
C17 Rh C16 37.90(9) . . ?
C15 Rh C16 36.25(8) . . ?
C1 Rh Cl1 96.16(6) . . ?
C7 Rh Cl1 84.74(7) . . ?
C14 Rh Cl1 155.41(7) . . ?
C18 Rh Cl1 126.07(6) . . ?
C17 Rh Cl1 94.02(6) . . ?
C15 Rh Cl1 124.15(6) . . ?
C16 Rh Cl1 93.49(6) . . ?
N1 C1 C2 102.70(19) . . ?
N1 C1 Rh 127.12(16) . . ?
C2 C1 Rh 128.20(17) . . ?
N2 N1 C1 114.27(18) . . ?
N2 N1 C8 115.64(18) . . ?
C1 N1 C8 130.08(19) . . ?
N1 C8 C9 111.8(2) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 N2 N1 103.39(18) . . ?
N2 N3 C2 112.84(19) . . ?
N2 N3 C10 118.65(19) . . ?
C2 N3 C10 128.3(2) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H10D 109.5 . . ?
H10A C10 H10D 141.1 . . ?
H10B C10 H10D 56.3 . . ?
H10C C10 H10D 56.3 . . ?
N3 C10 H10E 109.5 . . ?
H10A C10 H10E 56.3 . . ?
H10B C10 H10E 141.1 . . ?
H10C C10 H10E 56.3 . . ?
H10D C10 H10E 109.5 . . ?
N3 C10 H10F 109.5 . . ?
H10A C10 H10F 56.3 . . ?
H10B C10 H10F 56.3 . . ?
H10C C10 H10F 141.1 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
N3 C2 C1 106.8(2) . . ?
N3 C2 C3 123.7(2) . . ?
C1 C2 C3 129.1(2) . . ?
C2 C3 C4 110.8(2) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 112.4(2) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 115.8(2) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N6 C6 C7 106.9(2) . . ?
N6 C6 C5 119.2(2) . . ?
C7 C6 C5 133.6(2) . . ?
N4 C7 C6 101.6(2) . . ?
N4 C7 Rh 121.49(17) . . ?
C6 C7 Rh 136.72(17) . . ?
N5 N4 C7 115.1(2) . . ?
N5 N4 C11 114.97(19) . . ?
C7 N4 C11 129.7(2) . . ?
N4 C11 C12 111.9(2) . . ?
N4 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 N5 N4 103.37(18) . . ?
N5 N6 C6 113.0(2) . . ?
N5 N6 C13 117.5(2) . . ?
C6 N6 C13 129.5(2) . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 107.4(2) . . ?
C15 C14 C19 124.5(2) . . ?
C18 C14 C19 125.6(2) . . ?
C15 C14 Rh 74.27(14) . . ?
C18 C14 Rh 72.18(13) . . ?
C19 C14 Rh 133.54(19) . . ?
C16 C15 C14 108.7(2) . . ?
C16 C15 C20 127.9(2) . . ?
C14 C15 C20 123.2(2) . . ?
C16 C15 Rh 72.33(14) . . ?
C14 C15 Rh 67.71(13) . . ?
C20 C15 Rh 129.72(18) . . ?
C15 C16 C17 107.5(2) . . ?
C15 C16 C21 129.5(2) . . ?
C17 C16 C21 122.9(2) . . ?
C15 C16 Rh 71.42(14) . . ?
C17 C16 Rh 69.33(13) . . ?
C21 C16 Rh 128.19(17) . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 C22 127.2(2) . . ?
C16 C17 C22 124.0(2) . . ?
C18 C17 Rh 70.90(13) . . ?
C16 C17 Rh 72.77(13) . . ?
C22 C17 Rh 127.36(18) . . ?
C17 C18 C14 107.9(2) . . ?
C17 C18 C23 126.6(2) . . ?
C14 C18 C23 125.5(2) . . ?
C17 C18 Rh 71.96(13) . . ?
C14 C18 Rh 69.27(13) . . ?
C23 C18 Rh 126.55(16) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F2 B F1 118.1(14) . . ?
F2 B F3 105.1(14) . . ?
F1 B F3 107.4(14) . . ?
F2 B F4 112.9(14) . . ?
F1 B F4 107.7(13) . . ?
F3 B F4 104.7(14) . . ?

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 Rh C1 N1 -133.3(2) . . . . ?
C14 Rh C1 N1 113.6(2) . . . . ?
C18 Rh C1 N1 77.5(2) . . . . ?
C17 Rh C1 N1 48.2(2) . . . . ?
C15 Rh C1 N1 118.6(2) . . . . ?
C16 Rh C1 N1 58.0(3) . . . . ?
Cl1 Rh C1 N1 -48.4(2) . . . . ?
C7 Rh C1 C2 65.5(2) . . . . ?
C14 Rh C1 C2 -47.6(2) . . . . ?
C18 Rh C1 C2 -83.7(2) . . . . ?
C17 Rh C1 C2 -113.0(2) . . . . ?
C15 Rh C1 C2 -42.6(3) . . . . ?
C16 Rh C1 C2 -103.2(2) . . . . ?
Cl1 Rh C1 C2 150.4(2) . . . . ?
C2 C1 N1 N2 0.0(3) . . . . ?
Rh C1 N1 N2 -164.97(16) . . . . ?
C2 C1 N1 C8 179.0(2) . . . . ?
Rh C1 N1 C8 14.1(3) . . . . ?
N2 N1 C8 C9 -73.6(3) . . . . ?
C1 N1 C8 C9 107.3(3) . . . . ?
C1 N1 N2 N3 0.1(3) . . . . ?
C8 N1 N2 N3 -179.12(19) . . . . ?
N1 N2 N3 C2 -0.1(3) . . . . ?
N1 N2 N3 C10 175.6(2) . . . . ?
N2 N3 C2 C1 0.1(3) . . . . ?
C10 N3 C2 C1 -175.1(3) . . . . ?
N2 N3 C2 C3 -173.4(2) . . . . ?
C10 N3 C2 C3 11.4(4) . . . . ?
N1 C1 C2 N3 -0.1(2) . . . . ?
Rh C1 C2 N3 164.67(17) . . . . ?
N1 C1 C2 C3 173.0(2) . . . . ?
Rh C1 C2 C3 -22.3(4) . . . . ?
N3 C2 C3 C4 82.4(3) . . . . ?
C1 C2 C3 C4 -89.5(3) . . . . ?
C2 C3 C4 C5 45.5(3) . . . . ?
C3 C4 C5 C6 63.1(3) . . . . ?
C4 C5 C6 N6 109.0(3) . . . . ?
C4 C5 C6 C7 -78.6(4) . . . . ?
N6 C6 C7 N4 1.3(3) . . . . ?
C5 C6 C7 N4 -171.8(3) . . . . ?
N6 C6 C7 Rh 176.16(19) . . . . ?
C5 C6 C7 Rh 3.1(5) . . . . ?
C1 Rh C7 N4 167.20(19) . . . . ?
C14 Rh C7 N4 -90.7(2) . . . . ?
C18 Rh C7 N4 -107.0(2) . . . . ?
C17 Rh C7 N4 -16.5(4) . . . . ?
C15 Rh C7 N4 -52.7(2) . . . . ?
C16 Rh C7 N4 -19.8(2) . . . . ?
Cl1 Rh C7 N4 71.13(18) . . . . ?
C1 Rh C7 C6 -6.9(3) . . . . ?
C14 Rh C7 C6 95.2(3) . . . . ?
C18 Rh C7 C6 78.8(3) . . . . ?
C17 Rh C7 C6 169.4(2) . . . . ?
C15 Rh C7 C6 133.2(3) . . . . ?
C16 Rh C7 C6 166.1(2) . . . . ?
Cl1 Rh C7 C6 -103.0(3) . . . . ?
C6 C7 N4 N5 -1.2(3) . . . . ?
Rh C7 N4 N5 -177.10(16) . . . . ?
C6 C7 N4 C11 173.3(2) . . . . ?
Rh C7 N4 C11 -2.6(3) . . . . ?
N5 N4 C11 C12 57.6(3) . . . . ?
C7 N4 C11 C12 -117.0(3) . . . . ?
C7 N4 N5 N6 0.6(3) . . . . ?
C11 N4 N5 N6 -174.8(2) . . . . ?
N4 N5 N6 C6 0.3(3) . . . . ?
N4 N5 N6 C13 -178.6(2) . . . . ?
C7 C6 N6 N5 -1.0(3) . . . . ?
C5 C6 N6 N5 173.2(2) . . . . ?
C7 C6 N6 C13 177.6(2) . . . . ?
C5 C6 N6 C13 -8.1(4) . . . . ?
C1 Rh C14 C15 174.65(14) . . . . ?
C7 Rh C14 C15 78.82(15) . . . . ?
C18 Rh C14 C15 -114.6(2) . . . . ?
C17 Rh C14 C15 -77.96(14) . . . . ?
C16 Rh C14 C15 -35.28(13) . . . . ?
Cl1 Rh C14 C15 -52.8(2) . . . . ?
C1 Rh C14 C18 -70.77(14) . . . . ?
C7 Rh C14 C18 -166.60(13) . . . . ?
C17 Rh C14 C18 36.62(13) . . . . ?
C15 Rh C14 C18 114.6(2) . . . . ?
C16 Rh C14 C18 79.30(14) . . . . ?
Cl1 Rh C14 C18 61.8(2) . . . . ?
C1 Rh C14 C19 51.8(3) . . . . ?
C7 Rh C14 C19 -44.1(3) . . . . ?
C18 Rh C14 C19 122.5(3) . . . . ?
C17 Rh C14 C19 159.1(3) . . . . ?
C15 Rh C14 C19 -122.9(3) . . . . ?
C16 Rh C14 C19 -158.2(3) . . . . ?
Cl1 Rh C14 C19 -175.66(16) . . . . ?
C18 C14 C15 C16 -4.1(3) . . . . ?
C19 C14 C15 C16 -166.6(2) . . . . ?
Rh C14 C15 C16 61.00(17) . . . . ?
C18 C14 C15 C20 171.0(2) . . . . ?
C19 C14 C15 C20 8.6(4) . . . . ?
Rh C14 C15 C20 -123.9(2) . . . . ?
C18 C14 C15 Rh -65.10(16) . . . . ?
C19 C14 C15 Rh 132.4(3) . . . . ?
C1 Rh C15 C16 -127.54(16) . . . . ?
C7 Rh C15 C16 127.88(14) . . . . ?
C14 Rh C15 C16 -119.6(2) . . . . ?
C18 Rh C15 C16 -80.02(15) . . . . ?
C17 Rh C15 C16 -37.95(14) . . . . ?
Cl1 Rh C15 C16 36.82(16) . . . . ?
C1 Rh C15 C14 -8.0(2) . . . . ?
C7 Rh C15 C14 -112.53(14) . . . . ?
C18 Rh C15 C14 39.56(14) . . . . ?
C17 Rh C15 C14 81.64(15) . . . . ?
C16 Rh C15 C14 119.6(2) . . . . ?
Cl1 Rh C15 C14 156.41(12) . . . . ?
C1 Rh C15 C20 107.4(2) . . . . ?
C7 Rh C15 C20 2.9(2) . . . . ?
C14 Rh C15 C20 115.4(3) . . . . ?
C18 Rh C15 C20 155.0(3) . . . . ?
C17 Rh C15 C20 -163.0(3) . . . . ?
C16 Rh C15 C20 -125.0(3) . . . . ?
Cl1 Rh C15 C20 -88.2(2) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C20 C15 C16 C17 -172.7(2) . . . . ?
Rh C15 C16 C17 60.25(16) . . . . ?
C14 C15 C16 C21 177.2(2) . . . . ?
C20 C15 C16 C21 2.4(4) . . . . ?
Rh C15 C16 C21 -124.6(3) . . . . ?
C14 C15 C16 Rh -58.15(17) . . . . ?
C20 C15 C16 Rh 127.0(3) . . . . ?
C1 Rh C16 C15 102.62(19) . . . . ?
C7 Rh C16 C15 -64.25(16) . . . . ?
C14 Rh C16 C15 36.99(14) . . . . ?
C18 Rh C16 C15 80.56(15) . . . . ?
C17 Rh C16 C15 117.7(2) . . . . ?
Cl1 Rh C16 C15 -150.20(13) . . . . ?
C1 Rh C16 C17 -15.1(2) . . . . ?
C7 Rh C16 C17 178.01(13) . . . . ?
C14 Rh C16 C17 -80.75(15) . . . . ?
C18 Rh C16 C17 -37.18(13) . . . . ?
C15 Rh C16 C17 -117.7(2) . . . . ?
Cl1 Rh C16 C17 92.06(13) . . . . ?
C1 Rh C16 C21 -131.3(2) . . . . ?
C7 Rh C16 C21 61.8(2) . . . . ?
C14 Rh C16 C21 163.1(2) . . . . ?
C18 Rh C16 C21 -153.4(2) . . . . ?
C17 Rh C16 C21 -116.2(3) . . . . ?
C15 Rh C16 C21 126.1(3) . . . . ?
Cl1 Rh C16 C21 -24.1(2) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C21 C16 C17 C18 -174.8(2) . . . . ?
Rh C16 C17 C18 62.32(16) . . . . ?
C15 C16 C17 C22 174.6(2) . . . . ?
C21 C16 C17 C22 -1.0(4) . . . . ?
Rh C16 C17 C22 -123.9(2) . . . . ?
C15 C16 C17 Rh -61.59(17) . . . . ?
C21 C16 C17 Rh 122.9(2) . . . . ?
C1 Rh C17 C18 54.15(15) . . . . ?
C7 Rh C17 C18 -121.9(2) . . . . ?
C14 Rh C17 C18 -38.00(14) . . . . ?
C15 Rh C17 C18 -80.95(15) . . . . ?
C16 Rh C17 C18 -117.2(2) . . . . ?
Cl1 Rh C17 C18 152.23(13) . . . . ?
C1 Rh C17 C16 171.39(13) . . . . ?
C7 Rh C17 C16 -4.7(3) . . . . ?
C14 Rh C17 C16 79.24(15) . . . . ?
C18 Rh C17 C16 117.2(2) . . . . ?
C15 Rh C17 C16 36.29(13) . . . . ?
Cl1 Rh C17 C16 -90.53(13) . . . . ?
C1 Rh C17 C22 -68.6(2) . . . . ?
C7 Rh C17 C22 115.3(3) . . . . ?
C14 Rh C17 C22 -160.8(2) . . . . ?
C18 Rh C17 C22 -122.8(3) . . . . ?
C15 Rh C17 C22 156.3(2) . . . . ?
C16 Rh C17 C22 120.0(3) . . . . ?
Cl1 Rh C17 C22 29.4(2) . . . . ?
C16 C17 C18 C14 -3.3(3) . . . . ?
C22 C17 C18 C14 -176.8(2) . . . . ?
Rh C17 C18 C14 60.26(16) . . . . ?
C16 C17 C18 C23 173.9(2) . . . . ?
C22 C17 C18 C23 0.3(4) . . . . ?
Rh C17 C18 C23 -122.6(2) . . . . ?
C16 C17 C18 Rh -63.52(16) . . . . ?
C22 C17 C18 Rh 122.9(3) . . . . ?
C15 C14 C18 C17 4.5(3) . . . . ?
C19 C14 C18 C17 166.7(2) . . . . ?
Rh C14 C18 C17 -61.98(17) . . . . ?
C15 C14 C18 C23 -172.7(2) . . . . ?
C19 C14 C18 C23 -10.5(4) . . . . ?
Rh C14 C18 C23 120.8(2) . . . . ?
C15 C14 C18 Rh 66.50(17) . . . . ?
C19 C14 C18 Rh -131.3(3) . . . . ?
C1 Rh C18 C17 -130.39(14) . . . . ?
C7 Rh C18 C17 142.63(18) . . . . ?
C14 Rh C18 C17 117.9(2) . . . . ?
C15 Rh C18 C17 78.90(15) . . . . ?
C16 Rh C18 C17 37.94(13) . . . . ?
Cl1 Rh C18 C17 -35.10(16) . . . . ?
C1 Rh C18 C14 111.70(14) . . . . ?
C7 Rh C18 C14 24.7(2) . . . . ?
C17 Rh C18 C14 -117.9(2) . . . . ?
C15 Rh C18 C14 -39.02(13) . . . . ?
C16 Rh C18 C14 -79.98(15) . . . . ?
Cl1 Rh C18 C14 -153.02(11) . . . . ?
C1 Rh C18 C23 -7.8(2) . . . . ?
C7 Rh C18 C23 -94.8(3) . . . . ?
C14 Rh C18 C23 -119.5(3) . . . . ?
C17 Rh C18 C23 122.6(3) . . . . ?
C15 Rh C18 C23 -158.5(2) . . . . ?
C16 Rh C18 C23 160.5(2) . . . . ?
Cl1 Rh C18 C23 87.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.81
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.075
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
