# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_r150202d1
_database_code_depnum_ccdc_archive 'CCDC 1061532'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H39.50 Cl N2 O1.25'
_chemical_formula_weight         591.68

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.643(6)
_cell_length_b                   11.259(2)
_cell_length_c                   19.703(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                90.00
_cell_volume                     6354(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7139
_cell_measurement_theta_min      1.7550
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2516
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25936
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5620
_reflns_number_gt                4153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0966P)²+2.2123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5620
_refine_ls_number_parameters     404
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.082
_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
N1 N 0.34567(7) 0.71018(19) 0.91426(11) 0.0236(5) Uani 1 1 d . . .
N2 N 0.34855(7) 0.86890(19) 0.85160(11) 0.0245(5) Uani 1 1 d . . .
C1 C 0.39149(9) 0.8563(2) 0.88278(14) 0.0272(6) Uani 1 1 d . . .
H1 H 0.4174 0.9080 0.8773 0.033 Uiso 1 1 calc R . .
C2 C 0.39059(9) 0.7573(2) 0.92288(14) 0.0259(6) Uani 1 1 d . . .
C3 C 0.42205(9) 0.6976(2) 0.96830(14) 0.0281(6) Uani 1 1 d . . .
C4 C 0.40822(9) 0.5969(3) 1.00030(14) 0.0290(7) Uani 1 1 d . . .
C5 C 0.36122(9) 0.5491(2) 0.98987(13) 0.0262(6) Uani 1 1 d . . .
C6 C 0.34379(10) 0.4453(2) 1.01929(14) 0.0298(7) Uani 1 1 d . . .
H6 H 0.3634 0.3995 1.0481 0.036 Uiso 1 1 calc R . .
C7 C 0.29816(10) 0.4077(2) 1.00708(14) 0.0301(7) Uani 1 1 d . . .
H7 H 0.2873 0.3373 1.0284 0.036 Uiso 1 1 calc R . .
C8 C 0.26830(10) 0.4699(2) 0.96478(14) 0.0285(6) Uani 1 1 d . . .
H8 H 0.2375 0.4417 0.9571 0.034 Uiso 1 1 calc R . .
C9 C 0.28340(9) 0.5748(2) 0.93302(14) 0.0258(6) Uani 1 1 d . . .
C10 C 0.25491(9) 0.6464(2) 0.88727(14) 0.0256(6) Uani 1 1 d . . .
C11 C 0.27294(9) 0.7478(2) 0.85754(13) 0.0249(6) Uani 1 1 d . . .
C12 C 0.32016(9) 0.7785(2) 0.87092(14) 0.0241(6) Uani 1 1 d . . .
C13 C 0.32953(9) 0.6101(2) 0.94660(14) 0.0253(6) Uani 1 1 d . . .
C14 C 0.33917(9) 0.9607(2) 0.79821(14) 0.0269(6) Uani 1 1 d . . .
H14A H 0.3056 0.9819 0.7988 0.032 Uiso 1 1 calc R . .
H14B H 0.3463 0.9269 0.7530 0.032 Uiso 1 1 calc R . .
C15 C 0.36801(9) 1.0716(2) 0.80898(14) 0.0259(6) Uani 1 1 d . . .
C16 C 0.40573(9) 1.0984(3) 0.76652(15) 0.0307(7) Uani 1 1 d . . .
C17 C 0.42888(10) 1.2061(3) 0.77471(16) 0.0351(7) Uani 1 1 d . . .
H17 H 0.4537 1.2251 0.7448 0.042 Uiso 1 1 calc R . .
C18 C 0.41697(10) 1.2867(3) 0.82489(16) 0.0356(7) Uani 1 1 d . . .
C19 C 0.38074(10) 1.2569(3) 0.86823(16) 0.0347(7) Uani 1 1 d . . .
H19 H 0.3726 1.3102 0.9036 0.042 Uiso 1 1 calc R . .
C20 C 0.35591(10) 1.1510(2) 0.86135(15) 0.0303(7) Uani 1 1 d . . .
C21 C 0.31594(11) 1.1258(3) 0.90859(16) 0.0389(8) Uani 1 1 d . . .
H21A H 0.3171 1.1810 0.9470 0.058 Uiso 1 1 calc R . .
H21B H 0.3183 1.0441 0.9253 0.058 Uiso 1 1 calc R . .
H21C H 0.2863 1.1359 0.8842 0.058 Uiso 1 1 calc R . .
C22 C 0.44199(12) 1.4046(3) 0.8326(2) 0.0533(10) Uani 1 1 d . . .
H22A H 0.4650 1.4133 0.7962 0.080 Uiso 1 1 calc R . .
H22B H 0.4579 1.4071 0.8766 0.080 Uiso 1 1 calc R . .
H22C H 0.4192 1.4694 0.8299 0.080 Uiso 1 1 calc R . .
C23 C 0.42174(11) 1.0126(3) 0.71178(16) 0.0434(8) Uani 1 1 d . . .
H23A H 0.4507 1.0420 0.6915 0.065 Uiso 1 1 calc R . .
H23B H 0.3976 1.0064 0.6766 0.065 Uiso 1 1 calc R . .
H23C H 0.4272 0.9343 0.7319 0.065 Uiso 1 1 calc R . .
C24 C 0.46910(10) 0.7551(3) 0.97607(16) 0.0344(7) Uani 1 1 d . . .
C25 C 0.49994(11) 0.7557(3) 0.9213(2) 0.0498(9) Uani 1 1 d . . .
H25 H 0.4912 0.7197 0.8795 0.060 Uiso 1 1 calc R . .
C26 C 0.54333(12) 0.8091(4) 0.9281(2) 0.0636(12) Uani 1 1 d . . .
H26 H 0.5645 0.8086 0.8910 0.076 Uiso 1 1 calc R . .
C27 C 0.55604(12) 0.8628(4) 0.9880(3) 0.0710(14) Uani 1 1 d . . .
H27 H 0.5859 0.8990 0.9924 0.085 Uiso 1 1 calc R . .
C28 C 0.52560(13) 0.8641(4) 1.0416(2) 0.0707(13) Uani 1 1 d . . .
H28 H 0.5344 0.9021 1.0827 0.085 Uiso 1 1 calc R . .
C29 C 0.48181(11) 0.8106(3) 1.03647(18) 0.0495(9) Uani 1 1 d . . .
H29 H 0.4609 0.8120 1.0738 0.059 Uiso 1 1 calc R . .
C30 C 0.44014(10) 0.5298(3) 1.04835(16) 0.0391(8) Uani 1 1 d . . .
H30A H 0.4727 0.5552 1.0403 0.047 Uiso 1 1 calc R . .
H30B H 0.4381 0.4439 1.0380 0.047 Uiso 1 1 calc R . .
C31 C 0.42847(11) 0.5489(3) 1.12333(16) 0.0498(9) Uani 1 1 d . . .
H31A H 0.4323 0.6331 1.1348 0.075 Uiso 1 1 calc R . .
H31B H 0.4495 0.5010 1.1515 0.075 Uiso 1 1 calc R . .
H31C H 0.3961 0.5248 1.1317 0.075 Uiso 1 1 calc R . .
C32 C 0.20509(9) 0.6090(2) 0.87430(15) 0.0300(7) Uani 1 1 d . . .
H32A H 0.2039 0.5217 0.8683 0.036 Uiso 1 1 calc R . .
H32B H 0.1939 0.6460 0.8317 0.036 Uiso 1 1 calc R . .
C33 C 0.17252(10) 0.6448(3) 0.93264(16) 0.0401(8) Uani 1 1 d . . .
H33A H 0.1850 0.6142 0.9756 0.060 Uiso 1 1 calc R . .
H33B H 0.1414 0.6114 0.9246 0.060 Uiso 1 1 calc R . .
H33C H 0.1704 0.7316 0.9349 0.060 Uiso 1 1 calc R . .
C34 C 0.24359(9) 0.8259(2) 0.81358(14) 0.0257(6) Uani 1 1 d . . .
C35 C 0.24065(9) 0.8082(2) 0.74433(14) 0.0292(7) Uani 1 1 d . . .
H35 H 0.2570 0.7444 0.7236 0.035 Uiso 1 1 calc R . .
C36 C 0.21361(10) 0.8844(3) 0.70530(15) 0.0337(7) Uani 1 1 d . . .
H36 H 0.2112 0.8721 0.6577 0.040 Uiso 1 1 calc R . .
C37 C 0.19016(9) 0.9777(3) 0.73493(15) 0.0341(7) Uani 1 1 d . . .
H37 H 0.1715 1.0289 0.7077 0.041 Uiso 1 1 calc R . .
C38 C 0.19354(9) 0.9972(3) 0.80360(15) 0.0331(7) Uani 1 1 d . . .
H38 H 0.1780 1.0629 0.8237 0.040 Uiso 1 1 calc R . .
C39 C 0.21972(9) 0.9206(2) 0.84333(15) 0.0291(7) Uani 1 1 d . . .
H39 H 0.2215 0.9325 0.8910 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.33664(3) 0.19709(7) 0.12727(4) 0.0447(3) Uani 1 1 d . . .
O1 O 0.39493(9) 0.3013(2) 0.24620(14) 0.0594(7) Uani 1 1 d D . .
H1A H 0.4239(5) 0.320(4) 0.2488(16) 0.071 Uiso 1 1 d D . .
H1B H 0.3834(10) 0.283(4) 0.2087(10) 0.071 Uiso 1 1 d D . .
O2 O 0.5000 0.3162(12) 0.2500 0.119(4) Uani 0.50 2 d SPU . .


_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
N1 C12 1.360(3) . ?
N1 C13 1.375(3) . ?
N1 C2 1.401(3) . ?
N2 C12 1.358(3) . ?
N2 C1 1.380(3) . ?
N2 C14 1.498(3) . ?
C1 C2 1.367(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.435(4) . ?
C3 C4 1.357(4) . ?
C3 C24 1.502(4) . ?
C4 C5 1.463(4) . ?
C4 C30 1.516(4) . ?
C5 C6 1.398(4) . ?
C5 C13 1.420(4) . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.405(4) . ?
C9 C10 1.457(4) . ?
C10 C11 1.384(4) . ?
C10 C32 1.509(4) . ?
C11 C12 1.420(4) . ?
C11 C34 1.492(4) . ?
C14 C15 1.512(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.401(4) . ?
C15 C20 1.409(4) . ?
C16 C17 1.391(4) . ?
C16 C23 1.520(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 C22 1.515(4) . ?
C19 C20 1.395(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.505(4) . ?
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 . ?
C24 C29 1.391(5) . ?
C24 C25 1.397(4) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.531(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.537(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.381(4) . ?
C34 C39 1.397(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O1 H1A 0.856(10) . ?
O1 H1B 0.834(10) . ?

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
C12 N1 C13 125.0(2) . . ?
C12 N1 C2 110.7(2) . . ?
C13 N1 C2 124.3(2) . . ?
C12 N2 C1 109.4(2) . . ?
C12 N2 C14 127.4(2) . . ?
C1 N2 C14 122.7(2) . . ?
C2 C1 N2 108.8(2) . . ?
C2 C1 H1 125.6 . . ?
N2 C1 H1 125.6 . . ?
C1 C2 N1 104.9(2) . . ?
C1 C2 C3 136.8(3) . . ?
N1 C2 C3 118.2(2) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C24 125.2(3) . . ?
C2 C3 C24 115.0(2) . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 C30 122.0(3) . . ?
C5 C4 C30 117.2(2) . . ?
C6 C5 C13 115.1(2) . . ?
C6 C5 C4 125.4(3) . . ?
C13 C5 C4 119.5(2) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C13 C9 C8 116.3(2) . . ?
C13 C9 C10 119.1(2) . . ?
C8 C9 C10 124.6(3) . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 C32 120.8(2) . . ?
C9 C10 C32 118.5(2) . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 C34 121.4(2) . . ?
C12 C11 C34 119.9(2) . . ?
N2 C12 N1 106.2(2) . . ?
N2 C12 C11 134.5(2) . . ?
N1 C12 C11 119.2(2) . . ?
N1 C13 C9 117.5(2) . . ?
N1 C13 C5 117.3(2) . . ?
C9 C13 C5 125.2(2) . . ?
N2 C14 C15 112.0(2) . . ?
N2 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 119.5(3) . . ?
C16 C15 C14 121.1(3) . . ?
C20 C15 C14 119.4(2) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C23 119.4(3) . . ?
C15 C16 C23 121.5(3) . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 117.9(3) . . ?
C17 C18 C22 121.8(3) . . ?
C19 C18 C22 120.3(3) . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 C21 119.3(3) . . ?
C15 C20 C21 121.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.6(3) . . ?
C29 C24 C3 120.8(3) . . ?
C25 C24 C3 119.5(3) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 119.2(4) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C4 C30 C31 113.5(3) . . ?
C4 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C4 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C32 C33 112.1(2) . . ?
C10 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C10 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 119.8(3) . . ?
C35 C34 C11 121.4(2) . . ?
C39 C34 C11 118.8(2) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C34 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
H1A O1 H1B 119.6(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N2 C1 C2 -0.4(3) . . . . ?
C14 N2 C1 C2 -173.1(2) . . . . ?
N2 C1 C2 N1 0.5(3) . . . . ?
N2 C1 C2 C3 -178.3(3) . . . . ?
C12 N1 C2 C1 -0.4(3) . . . . ?
C13 N1 C2 C1 -179.0(2) . . . . ?
C12 N1 C2 C3 178.7(2) . . . . ?
C13 N1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
N1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C24 0.1(5) . . . . ?
N1 C2 C3 C24 -178.6(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C24 C3 C4 C5 179.1(3) . . . . ?
C2 C3 C4 C30 179.5(3) . . . . ?
C24 C3 C4 C30 -0.4(5) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C30 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C13 -1.0(4) . . . . ?
C30 C4 C5 C13 178.5(2) . . . . ?
C13 C5 C6 C7 -1.1(4) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C13 0.4(4) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C13 C9 C10 C11 0.0(4) . . . . ?
C8 C9 C10 C11 -179.1(3) . . . . ?
C13 C9 C10 C32 -178.7(2) . . . . ?
C8 C9 C10 C32 2.2(4) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
C32 C10 C11 C12 -179.5(2) . . . . ?
C9 C10 C11 C34 -176.6(2) . . . . ?
C32 C10 C11 C34 2.1(4) . . . . ?
C1 N2 C12 N1 0.2(3) . . . . ?
C14 N2 C12 N1 172.4(2) . . . . ?
C1 N2 C12 C11 177.5(3) . . . . ?
C14 N2 C12 C11 -10.3(5) . . . . ?
C13 N1 C12 N2 178.8(2) . . . . ?
C2 N1 C12 N2 0.1(3) . . . . ?
C13 N1 C12 C11 0.9(4) . . . . ?
C2 N1 C12 C11 -177.7(2) . . . . ?
C10 C11 C12 N2 -179.4(3) . . . . ?
C34 C11 C12 N2 -0.9(5) . . . . ?
C10 C11 C12 N1 -2.3(4) . . . . ?
C34 C11 C12 N1 176.2(2) . . . . ?
C12 N1 C13 C9 1.0(4) . . . . ?
C2 N1 C13 C9 179.4(2) . . . . ?
C12 N1 C13 C5 179.6(2) . . . . ?
C2 N1 C13 C5 -2.0(4) . . . . ?
C8 C9 C13 N1 177.8(2) . . . . ?
C10 C9 C13 N1 -1.4(4) . . . . ?
C8 C9 C13 C5 -0.7(4) . . . . ?
C10 C9 C13 C5 -179.9(2) . . . . ?
C6 C5 C13 N1 -177.4(2) . . . . ?
C4 C5 C13 N1 2.4(4) . . . . ?
C6 C5 C13 C9 1.1(4) . . . . ?
C4 C5 C13 C9 -179.1(3) . . . . ?
C12 N2 C14 C15 157.3(2) . . . . ?
C1 N2 C14 C15 -31.4(3) . . . . ?
N2 C14 C15 C16 107.4(3) . . . . ?
N2 C14 C15 C20 -74.4(3) . . . . ?
C20 C15 C16 C17 -3.5(4) . . . . ?
C14 C15 C16 C17 174.7(2) . . . . ?
C20 C15 C16 C23 176.7(3) . . . . ?
C14 C15 C16 C23 -5.1(4) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C23 C16 C17 C18 -178.0(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C16 C17 C18 C22 -179.1(3) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C22 C18 C19 C20 177.9(3) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C18 C19 C20 C21 -178.0(3) . . . . ?
C16 C15 C20 C19 2.3(4) . . . . ?
C14 C15 C20 C19 -175.9(2) . . . . ?
C16 C15 C20 C21 -179.5(3) . . . . ?
C14 C15 C20 C21 2.3(4) . . . . ?
C4 C3 C24 C29 -69.9(4) . . . . ?
C2 C3 C24 C29 110.2(3) . . . . ?
C4 C3 C24 C25 111.9(3) . . . . ?
C2 C3 C24 C25 -68.0(4) . . . . ?
C29 C24 C25 C26 1.5(5) . . . . ?
C3 C24 C25 C26 179.7(3) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C25 C24 C29 C28 -1.1(5) . . . . ?
C3 C24 C29 C28 -179.3(3) . . . . ?
C27 C28 C29 C24 0.0(6) . . . . ?
C3 C4 C30 C31 103.7(3) . . . . ?
C5 C4 C30 C31 -75.9(4) . . . . ?
C11 C10 C32 C33 -99.8(3) . . . . ?
C9 C10 C32 C33 78.9(3) . . . . ?
C10 C11 C34 C35 -90.5(3) . . . . ?
C12 C11 C34 C35 91.1(3) . . . . ?
C10 C11 C34 C39 91.3(3) . . . . ?
C12 C11 C34 C39 -87.2(3) . . . . ?
C39 C34 C35 C36 -0.6(4) . . . . ?
C11 C34 C35 C36 -178.8(2) . . . . ?
C34 C35 C36 C37 0.6(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C39 -1.7(4) . . . . ?
C37 C38 C39 C34 1.7(4) . . . . ?
C35 C34 C39 C38 -0.6(4) . . . . ?
C11 C34 C39 C38 177.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O2 0.856(10) 2.180(15) 3.015(3) 165(4) .
O1 H1B Cl1 0.834(10) 2.301(13) 3.103(3) 162(3) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_r141226b
_database_code_depnum_ccdc_archive 'CCDC 1061533'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.50 H45 Cl4 N2 Rh'
_chemical_formula_weight         852.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.315(2)
_cell_length_b                   11.329(2)
_cell_length_c                   17.137(3)
_cell_angle_alpha                77.58(3)
_cell_angle_beta                 83.63(3)
_cell_angle_gamma                66.83(3)
_cell_volume                     1971.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4093
_cell_measurement_theta_min      1.2172
_cell_measurement_theta_max      27.9424

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             878
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19612
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         28.10
_reflns_number_total             9419
_reflns_number_gt                6614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0948P)²+4.6277P] 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         9419
_refine_ls_number_parameters     496
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.19336(4) 0.95429(4) 0.23349(2) 0.01749(13) Uani 1 1 d . . .
Cl1 Cl 0.30221(13) 1.10011(12) 0.19207(8) 0.0265(3) Uani 1 1 d . . .
N1 N 0.4124(4) 0.7714(4) 0.3217(2) 0.0148(7) Uani 1 1 d . . .
N2 N 0.5579(4) 0.6310(4) 0.2625(2) 0.0163(8) Uani 1 1 d . . .
C1 C 0.5275(4) 0.6732(4) 0.3326(3) 0.0155(9) Uani 1 1 d . . .
C2 C 0.5882(4) 0.6417(4) 0.4065(3) 0.0155(9) Uani 1 1 d . . .
C3 C 0.5236(5) 0.7133(4) 0.4650(3) 0.0164(9) Uani 1 1 d . . .
C4 C 0.4007(5) 0.8197(5) 0.4501(3) 0.0202(10) Uani 1 1 d . . .
C5 C 0.3265(5) 0.9001(5) 0.5052(3) 0.0224(10) Uani 1 1 d . . .
H5 H 0.3561 0.8862 0.5574 0.027 Uiso 1 1 calc R . .
C6 C 0.2116(6) 0.9981(5) 0.4816(3) 0.0279(12) Uani 1 1 d . . .
H6 H 0.1624 1.0519 0.5186 0.034 Uiso 1 1 calc R . .
C7 C 0.1630(5) 1.0228(5) 0.4052(3) 0.0209(10) Uani 1 1 d . . .
H7 H 0.0841 1.0940 0.3913 0.025 Uiso 1 1 calc R . .
C8 C 0.2281(5) 0.9453(5) 0.3505(3) 0.0192(9) Uani 1 1 d . . .
C9 C 0.3455(5) 0.8470(5) 0.3768(3) 0.0173(9) Uani 1 1 d . . .
C10 C 0.3623(5) 0.7989(4) 0.2463(3) 0.0157(9) Uani 1 1 d . . .
C11 C 0.4575(5) 0.7073(5) 0.2108(3) 0.0191(10) Uani 1 1 d . . .
H11 H 0.4557 0.6966 0.1576 0.023 Uiso 1 1 calc R . .
C12 C 0.6654(5) 0.5118(5) 0.2461(3) 0.0202(10) Uani 1 1 d . . .
H12A H 0.6412 0.4353 0.2656 0.024 Uiso 1 1 calc R . .
H12B H 0.7415 0.4985 0.2754 0.024 Uiso 1 1 calc R . .
C13 C 0.6993(5) 0.5208(5) 0.1585(3) 0.0187(9) Uani 1 1 d . . .
C14 C 0.6513(5) 0.4643(5) 0.1114(3) 0.0229(10) Uani 1 1 d . . .
C15 C 0.6845(5) 0.4751(5) 0.0305(3) 0.0239(10) Uani 1 1 d . . .
H15 H 0.6515 0.4372 -0.0017 0.029 Uiso 1 1 calc R . .
C16 C 0.7640(5) 0.5391(5) -0.0047(3) 0.0255(11) Uani 1 1 d . . .
C17 C 0.8099(6) 0.5938(5) 0.0441(3) 0.0280(12) Uani 1 1 d . . .
H17 H 0.8653 0.6378 0.0212 0.034 Uiso 1 1 calc R . .
C18 C 0.7787(5) 0.5868(5) 0.1241(3) 0.0242(11) Uani 1 1 d . . .
C19 C 0.8325(7) 0.6479(7) 0.1738(4) 0.0378(14) Uani 1 1 d . . .
H19A H 0.8945 0.5790 0.2109 0.057 Uiso 1 1 calc R . .
H19B H 0.7624 0.7043 0.2041 0.057 Uiso 1 1 calc R . .
H19C H 0.8757 0.7002 0.1387 0.057 Uiso 1 1 calc R . .
C20 C 0.5669(6) 0.3903(6) 0.1459(4) 0.0345(13) Uani 1 1 d . . .
H20A H 0.5414 0.3609 0.1031 0.052 Uiso 1 1 calc R . .
H20B H 0.4900 0.4474 0.1714 0.052 Uiso 1 1 calc R . .
H20C H 0.6143 0.3144 0.1858 0.052 Uiso 1 1 calc R . .
C21 C 0.7962(7) 0.5532(6) -0.0920(3) 0.0349(14) Uani 1 1 d . . .
H21A H 0.7645 0.6461 -0.1166 0.052 Uiso 1 1 calc R . .
H21B H 0.7558 0.5084 -0.1165 0.052 Uiso 1 1 calc R . .
H21C H 0.8898 0.5143 -0.1002 0.052 Uiso 1 1 calc R . .
C22 C 0.7209(5) 0.5395(4) 0.4186(3) 0.0161(9) Uani 1 1 d . . .
C23 C 0.7431(5) 0.4078(5) 0.4430(3) 0.0213(10) Uani 1 1 d . . .
H23 H 0.6727 0.3803 0.4528 0.026 Uiso 1 1 calc R . .
C24 C 0.8669(5) 0.3166(5) 0.4532(3) 0.0260(11) Uani 1 1 d . . .
H24 H 0.8812 0.2266 0.4696 0.031 Uiso 1 1 calc R . .
C25 C 0.9693(5) 0.3543(5) 0.4398(4) 0.0320(13) Uani 1 1 d . . .
H25 H 1.0543 0.2912 0.4483 0.038 Uiso 1 1 calc R . .
C26 C 0.9486(5) 0.4853(6) 0.4136(4) 0.0295(12) Uani 1 1 d . . .
H26 H 1.0195 0.5118 0.4025 0.035 Uiso 1 1 calc R . .
C27 C 0.8260(5) 0.5762(5) 0.4039(3) 0.0222(10) Uani 1 1 d . . .
H27 H 0.8124 0.6660 0.3867 0.027 Uiso 1 1 calc R . .
C28 C 0.5862(5) 0.6853(5) 0.5422(3) 0.0178(9) Uani 1 1 d . . .
C29 C 0.6089(5) 0.5673(5) 0.5940(3) 0.0235(10) Uani 1 1 d . . .
H29 H 0.5890 0.5017 0.5785 0.028 Uiso 1 1 calc R . .
C30 C 0.6604(6) 0.5436(6) 0.6684(3) 0.0327(13) Uani 1 1 d . . .
H30 H 0.6719 0.4637 0.7045 0.039 Uiso 1 1 calc R . .
C31 C 0.6948(6) 0.6366(7) 0.6900(3) 0.0364(14) Uani 1 1 d . . .
H31 H 0.7354 0.6188 0.7392 0.044 Uiso 1 1 calc R . .
C32 C 0.6694(6) 0.7552(7) 0.6389(3) 0.0330(13) Uani 1 1 d . . .
H32 H 0.6882 0.8211 0.6547 0.040 Uiso 1 1 calc R . .
C33 C 0.6172(6) 0.7798(5) 0.5657(3) 0.0268(11) Uani 1 1 d . . .
H33 H 0.6023 0.8615 0.5309 0.032 Uiso 1 1 calc R . .
C34 C -0.1037(7) 1.0788(12) 0.3112(6) 0.075(3) Uani 1 1 d . . .
H34A H -0.1000 1.1625 0.3147 0.112 Uiso 1 1 calc R . .
H34B H -0.0747 1.0167 0.3613 0.112 Uiso 1 1 calc R . .
H34C H -0.1923 1.0919 0.3021 0.112 Uiso 1 1 calc R . .
C35 C -0.0179(5) 1.0259(7) 0.2431(4) 0.0372(15) Uani 1 1 d . . .
C36 C 0.0148(5) 1.0963(6) 0.1742(4) 0.0342(14) Uani 1 1 d . . .
C37 C 0.0850(5) 1.0085(6) 0.1221(3) 0.0272(11) Uani 1 1 d . . .
C38 C 0.0995(5) 0.8817(5) 0.1605(4) 0.0282(12) Uani 1 1 d . . .
C39 C 0.0401(6) 0.8898(6) 0.2378(4) 0.0332(13) Uani 1 1 d . . .
C40 C 0.0164(8) 0.7833(9) 0.2974(5) 0.063(3) Uani 1 1 d . . .
H40A H -0.0687 0.7848 0.2895 0.095 Uiso 1 1 calc R . .
H40B H 0.0200 0.7967 0.3516 0.095 Uiso 1 1 calc R . .
H40C H 0.0823 0.6985 0.2902 0.095 Uiso 1 1 calc R . .
C41 C -0.0192(7) 1.2405(7) 0.1520(7) 0.068(3) Uani 1 1 d . . .
H41A H -0.0919 1.2796 0.1160 0.102 Uiso 1 1 calc R . .
H41B H 0.0549 1.2577 0.1251 0.102 Uiso 1 1 calc R . .
H41C H -0.0431 1.2786 0.2004 0.102 Uiso 1 1 calc R . .
C42 C 0.1339(8) 1.0478(10) 0.0399(4) 0.062(3) Uani 1 1 d . . .
H42A H 0.2000 0.9707 0.0224 0.093 Uiso 1 1 calc R . .
H42B H 0.1712 1.1124 0.0406 0.093 Uiso 1 1 calc R . .
H42C H 0.0627 1.0861 0.0028 0.093 Uiso 1 1 calc R . .
C43 C 0.1616(8) 0.7607(8) 0.1268(6) 0.062(3) Uani 1 1 d . . .
H43A H 0.0964 0.7441 0.1027 0.092 Uiso 1 1 calc R . .
H43B H 0.2030 0.6868 0.1696 0.092 Uiso 1 1 calc R . .
H43C H 0.2263 0.7711 0.0859 0.092 Uiso 1 1 calc R . .
Cl2 Cl 0.62534(18) -0.06487(19) 0.31567(14) 0.0563(5) Uani 1 1 d D . .
Cl3 Cl 0.7346(3) 0.0133(2) 0.16306(12) 0.0644(6) Uani 1 1 d D . .
C44 C 0.5956(9) 0.0041(14) 0.2110(5) 0.028(5) Uani 0.43(3) 1 d PDU A 1
C44' C 0.5982(13) 0.0609(15) 0.2315(8) 0.076(6) Uani 0.57(3) 1 d PDU A 2
Cl4 Cl 0.4746(3) 0.8305(3) -0.00291(18) 0.0388(7) Uani 0.50 1 d PDU . .
Cl5 Cl 0.4608(5) 1.0961(5) -0.0226(3) 0.0576(11) Uani 0.50 1 d PDU . .
C45 C 0.505(2) 0.9419(10) 0.0425(9) 0.058(6) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C10 2.020(5) . ?
Rh1 C8 2.059(5) . ?
Rh1 C39 2.119(6) . ?
Rh1 C38 2.189(5) . ?
Rh1 C35 2.201(6) . ?
Rh1 C36 2.213(6) . ?
Rh1 C37 2.224(5) . ?
Rh1 Cl1 2.3776(15) . ?
N1 C1 1.339(6) . ?
N1 C9 1.370(6) . ?
N1 C10 1.392(6) . ?
N2 C1 1.346(6) . ?
N2 C11 1.394(6) . ?
N2 C12 1.476(6) . ?
C1 C2 1.418(6) . ?
C2 C3 1.385(7) . ?
C2 C22 1.495(6) . ?
C3 C4 1.442(7) . ?
C3 C28 1.483(6) . ?
C4 C9 1.387(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.369(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(7) . ?
C10 C11 1.361(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.498(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.392(8) . ?
C13 C14 1.397(7) . ?
C14 C15 1.387(7) . ?
C14 C20 1.502(8) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 C21 1.489(7) . ?
C17 C18 1.370(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.509(8) . ?
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 C23 1.387(7) . ?
C22 C27 1.389(7) . ?
C23 C24 1.377(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.382(7) . ?
C28 C33 1.396(7) . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.502(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.378(10) . ?
C35 C39 1.437(9) . ?
C36 C37 1.420(9) . ?
C36 C41 1.494(9) . ?
C37 C38 1.397(8) . ?
C37 C42 1.498(9) . ?
C38 C39 1.422(9) . ?
C38 C43 1.483(8) . ?
C39 C40 1.496(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Cl2 C44' 1.754(9) . ?
Cl2 C44 1.807(8) . ?
Cl3 C44 1.722(8) . ?
Cl3 C44' 1.807(9) . ?
Cl4 Cl5 1.457(6) 2_675 ?
Cl4 C45 1.771(9) . ?
Cl5 C45 0.597(17) 2_675 ?
Cl5 Cl4 1.457(6) 2_675 ?
Cl5 C45 1.773(9) . ?
Cl5 Cl5 2.009(9) 2_675 ?
C45 Cl5 0.597(17) 2_675 ?
C45 C45 1.72(3) 2_675 ?

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
C10 Rh1 C8 80.43(19) . . ?
C10 Rh1 C39 109.8(2) . . ?
C8 Rh1 C39 106.0(2) . . ?
C10 Rh1 C38 97.75(19) . . ?
C8 Rh1 C38 141.9(2) . . ?
C39 Rh1 C38 38.5(2) . . ?
C10 Rh1 C35 147.4(2) . . ?
C8 Rh1 C35 98.2(2) . . ?
C39 Rh1 C35 38.8(2) . . ?
C38 Rh1 C35 63.3(2) . . ?
C10 Rh1 C36 156.9(2) . . ?
C8 Rh1 C36 122.4(2) . . ?
C39 Rh1 C36 63.4(2) . . ?
C38 Rh1 C36 62.7(2) . . ?
C35 Rh1 C36 36.4(3) . . ?
C10 Rh1 C37 119.6(2) . . ?
C8 Rh1 C37 159.0(2) . . ?
C39 Rh1 C37 63.0(2) . . ?
C38 Rh1 C37 36.9(2) . . ?
C35 Rh1 C37 61.7(2) . . ?
C36 Rh1 C37 37.3(2) . . ?
C10 Rh1 Cl1 91.11(14) . . ?
C8 Rh1 Cl1 89.16(14) . . ?
C39 Rh1 Cl1 155.68(16) . . ?
C38 Rh1 Cl1 128.95(17) . . ?
C35 Rh1 Cl1 121.54(19) . . ?
C36 Rh1 Cl1 92.52(17) . . ?
C37 Rh1 Cl1 96.27(15) . . ?
C1 N1 C9 125.4(4) . . ?
C1 N1 C10 115.2(4) . . ?
C9 N1 C10 119.3(4) . . ?
C1 N2 C11 107.9(4) . . ?
C1 N2 C12 127.0(4) . . ?
C11 N2 C12 124.3(4) . . ?
N1 C1 N2 104.8(4) . . ?
N1 C1 C2 119.1(4) . . ?
N2 C1 C2 136.0(4) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C22 121.4(4) . . ?
C1 C2 C22 120.6(4) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 C28 119.2(4) . . ?
C4 C3 C28 119.7(4) . . ?
C9 C4 C5 115.2(5) . . ?
C9 C4 C3 118.9(4) . . ?
C5 C4 C3 125.9(5) . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 123.0(5) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 114.3(4) . . ?
C7 C8 Rh1 132.3(4) . . ?
C9 C8 Rh1 113.2(3) . . ?
N1 C9 C4 117.6(4) . . ?
N1 C9 C8 114.6(4) . . ?
C4 C9 C8 127.8(4) . . ?
C11 C10 N1 100.5(4) . . ?
C11 C10 Rh1 147.0(4) . . ?
N1 C10 Rh1 112.4(3) . . ?
C10 C11 N2 111.5(4) . . ?
C10 C11 H11 124.2 . . ?
N2 C11 H11 124.2 . . ?
N2 C12 C13 111.6(4) . . ?
N2 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C18 C13 C14 119.9(5) . . ?
C18 C13 C12 119.5(4) . . ?
C14 C13 C12 120.6(5) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 C20 119.1(5) . . ?
C13 C14 C20 121.9(5) . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.3(5) . . ?
C15 C16 C21 121.7(5) . . ?
C17 C16 C21 121.0(5) . . ?
C18 C17 C16 122.7(5) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 119.1(5) . . ?
C17 C18 C19 119.9(5) . . ?
C13 C18 C19 121.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 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 . . ?
C23 C22 C27 118.4(4) . . ?
C23 C22 C2 122.1(4) . . ?
C27 C22 C2 119.5(4) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C33 118.7(5) . . ?
C29 C28 C3 120.6(4) . . ?
C33 C28 C3 120.7(5) . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C28 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C39 107.9(6) . . ?
C36 C35 C34 127.3(7) . . ?
C39 C35 C34 124.7(8) . . ?
C36 C35 Rh1 72.3(3) . . ?
C39 C35 Rh1 67.5(3) . . ?
C34 C35 Rh1 127.7(5) . . ?
C35 C36 C37 108.4(5) . . ?
C35 C36 C41 128.5(7) . . ?
C37 C36 C41 123.1(7) . . ?
C35 C36 Rh1 71.3(3) . . ?
C37 C36 Rh1 71.7(3) . . ?
C41 C36 Rh1 124.8(4) . . ?
C38 C37 C36 108.7(5) . . ?
C38 C37 C42 126.5(6) . . ?
C36 C37 C42 124.8(6) . . ?
C38 C37 Rh1 70.2(3) . . ?
C36 C37 Rh1 70.9(3) . . ?
C42 C37 Rh1 125.0(4) . . ?
C37 C38 C39 107.4(5) . . ?
C37 C38 C43 127.0(7) . . ?
C39 C38 C43 125.7(6) . . ?
C37 C38 Rh1 72.9(3) . . ?
C39 C38 Rh1 68.1(3) . . ?
C43 C38 Rh1 125.6(4) . . ?
C38 C39 C35 107.4(5) . . ?
C38 C39 C40 127.5(7) . . ?
C35 C39 C40 124.0(7) . . ?
C38 C39 Rh1 73.4(3) . . ?
C35 C39 Rh1 73.7(3) . . ?
C40 C39 Rh1 127.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44' Cl2 C44 26.2(7) . . ?
C44 Cl3 C44' 26.3(7) . . ?
Cl3 C44 Cl2 109.4(5) . . ?
Cl2 C44' Cl3 108.0(6) . . ?
Cl5 Cl4 C45 18.2(7) 2_675 . ?
C45 Cl5 Cl4 112.1(18) 2_675 2_675 ?
C45 Cl5 C45 75.4(18) 2_675 . ?
Cl4 Cl5 C45 107.8(4) 2_675 . ?
C45 Cl5 Cl5 58.7(14) 2_675 2_675 ?
Cl4 Cl5 Cl5 112.5(4) 2_675 2_675 ?
C45 Cl5 Cl5 16.7(6) . 2_675 ?
Cl5 C45 C45 85(2) 2_675 2_675 ?
Cl5 C45 Cl4 49.7(12) 2_675 . ?
C45 C45 Cl4 97.0(9) 2_675 . ?
Cl5 C45 Cl5 104.6(18) 2_675 . ?
C45 C45 Cl5 19.6(5) 2_675 . ?
Cl4 C45 Cl5 109.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 N2 -177.7(4) . . . . ?
C10 N1 C1 N2 -0.2(5) . . . . ?
C9 N1 C1 C2 0.1(7) . . . . ?
C10 N1 C1 C2 177.5(4) . . . . ?
C11 N2 C1 N1 0.0(5) . . . . ?
C12 N2 C1 N1 -170.0(4) . . . . ?
C11 N2 C1 C2 -177.2(5) . . . . ?
C12 N2 C1 C2 12.8(9) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
N2 C1 C2 C3 178.0(5) . . . . ?
N1 C1 C2 C22 -175.4(4) . . . . ?
N2 C1 C2 C22 1.5(9) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C22 C2 C3 C4 174.3(4) . . . . ?
C1 C2 C3 C28 -178.3(4) . . . . ?
C22 C2 C3 C28 -1.8(7) . . . . ?
C2 C3 C4 C9 2.0(7) . . . . ?
C28 C3 C4 C9 178.1(4) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C28 C3 C4 C5 -3.5(7) . . . . ?
C9 C4 C5 C6 -2.0(7) . . . . ?
C3 C4 C5 C6 179.5(5) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 2.1(9) . . . . ?
C6 C7 C8 C9 -2.4(7) . . . . ?
C6 C7 C8 Rh1 -177.0(4) . . . . ?
C10 Rh1 C8 C7 177.1(5) . . . . ?
C39 Rh1 C8 C7 -74.9(5) . . . . ?
C38 Rh1 C8 C7 -92.5(6) . . . . ?
C35 Rh1 C8 C7 -35.9(6) . . . . ?
C36 Rh1 C8 C7 -6.6(6) . . . . ?
C37 Rh1 C8 C7 -19.7(9) . . . . ?
Cl1 Rh1 C8 C7 85.8(5) . . . . ?
C10 Rh1 C8 C9 2.5(4) . . . . ?
C39 Rh1 C8 C9 110.5(4) . . . . ?
C38 Rh1 C8 C9 92.9(5) . . . . ?
C35 Rh1 C8 C9 149.5(4) . . . . ?
C36 Rh1 C8 C9 178.8(3) . . . . ?
C37 Rh1 C8 C9 165.8(5) . . . . ?
Cl1 Rh1 C8 C9 -88.8(4) . . . . ?
C1 N1 C9 C4 -0.3(7) . . . . ?
C10 N1 C9 C4 -177.6(4) . . . . ?
C1 N1 C9 C8 178.8(4) . . . . ?
C10 N1 C9 C8 1.5(6) . . . . ?
C5 C4 C9 N1 -179.3(4) . . . . ?
C3 C4 C9 N1 -0.8(7) . . . . ?
C5 C4 C9 C8 1.7(8) . . . . ?
C3 C4 C9 C8 -179.7(5) . . . . ?
C7 C8 C9 N1 -178.5(4) . . . . ?
Rh1 C8 C9 N1 -2.9(5) . . . . ?
C7 C8 C9 C4 0.5(8) . . . . ?
Rh1 C8 C9 C4 176.1(4) . . . . ?
C1 N1 C10 C11 0.4(5) . . . . ?
C9 N1 C10 C11 178.0(4) . . . . ?
C1 N1 C10 Rh1 -176.9(3) . . . . ?
C9 N1 C10 Rh1 0.7(5) . . . . ?
C8 Rh1 C10 C11 -176.8(7) . . . . ?
C39 Rh1 C10 C11 79.5(7) . . . . ?
C38 Rh1 C10 C11 41.7(7) . . . . ?
C35 Rh1 C10 C11 92.8(8) . . . . ?
C36 Rh1 C10 C11 11.2(10) . . . . ?
C37 Rh1 C10 C11 10.0(8) . . . . ?
Cl1 Rh1 C10 C11 -87.9(7) . . . . ?
C8 Rh1 C10 N1 -1.7(3) . . . . ?
C39 Rh1 C10 N1 -105.4(4) . . . . ?
C38 Rh1 C10 N1 -143.2(3) . . . . ?
C35 Rh1 C10 N1 -92.1(5) . . . . ?
C36 Rh1 C10 N1 -173.7(4) . . . . ?
C37 Rh1 C10 N1 -174.9(3) . . . . ?
Cl1 Rh1 C10 N1 87.3(3) . . . . ?
N1 C10 C11 N2 -0.4(5) . . . . ?
Rh1 C10 C11 N2 175.0(5) . . . . ?
C1 N2 C11 C10 0.3(6) . . . . ?
C12 N2 C11 C10 170.6(4) . . . . ?
C1 N2 C12 C13 -159.0(5) . . . . ?
C11 N2 C12 C13 32.6(7) . . . . ?
N2 C12 C13 C18 82.3(6) . . . . ?
N2 C12 C13 C14 -97.3(5) . . . . ?
C18 C13 C14 C15 0.2(7) . . . . ?
C12 C13 C14 C15 179.8(5) . . . . ?
C18 C13 C14 C20 179.0(5) . . . . ?
C12 C13 C14 C20 -1.4(7) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C20 C14 C15 C16 -178.5(5) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C14 C15 C16 C21 -178.3(5) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C21 C16 C17 C18 177.7(5) . . . . ?
C16 C17 C18 C13 0.9(8) . . . . ?
C16 C17 C18 C19 179.7(5) . . . . ?
C14 C13 C18 C17 -0.8(7) . . . . ?
C12 C13 C18 C17 179.6(5) . . . . ?
C14 C13 C18 C19 -179.6(5) . . . . ?
C12 C13 C18 C19 0.8(7) . . . . ?
C3 C2 C22 C23 97.8(6) . . . . ?
C1 C2 C22 C23 -85.8(6) . . . . ?
C3 C2 C22 C27 -83.2(6) . . . . ?
C1 C2 C22 C27 93.2(6) . . . . ?
C27 C22 C23 C24 0.8(8) . . . . ?
C2 C22 C23 C24 179.7(5) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C24 C25 C26 -1.8(9) . . . . ?
C24 C25 C26 C27 2.1(9) . . . . ?
C25 C26 C27 C22 -1.0(9) . . . . ?
C23 C22 C27 C26 -0.4(8) . . . . ?
C2 C22 C27 C26 -179.4(5) . . . . ?
C2 C3 C28 C29 -66.8(6) . . . . ?
C4 C3 C28 C29 117.1(5) . . . . ?
C2 C3 C28 C33 116.5(6) . . . . ?
C4 C3 C28 C33 -59.6(7) . . . . ?
C33 C28 C29 C30 0.7(8) . . . . ?
C3 C28 C29 C30 -176.1(5) . . . . ?
C28 C29 C30 C31 -2.9(9) . . . . ?
C29 C30 C31 C32 4.3(9) . . . . ?
C30 C31 C32 C33 -3.6(10) . . . . ?
C31 C32 C33 C28 1.5(9) . . . . ?
C29 C28 C33 C32 0.0(8) . . . . ?
C3 C28 C33 C32 176.8(5) . . . . ?
C10 Rh1 C35 C36 -139.1(4) . . . . ?
C8 Rh1 C35 C36 135.8(4) . . . . ?
C39 Rh1 C35 C36 -118.8(5) . . . . ?
C38 Rh1 C35 C36 -79.4(4) . . . . ?
C37 Rh1 C35 C36 -37.6(4) . . . . ?
Cl1 Rh1 C35 C36 41.7(4) . . . . ?
C10 Rh1 C35 C39 -20.3(6) . . . . ?
C8 Rh1 C35 C39 -105.4(4) . . . . ?
C38 Rh1 C35 C39 39.4(4) . . . . ?
C36 Rh1 C35 C39 118.8(5) . . . . ?
C37 Rh1 C35 C39 81.2(4) . . . . ?
Cl1 Rh1 C35 C39 160.5(3) . . . . ?
C10 Rh1 C35 C34 97.1(8) . . . . ?
C8 Rh1 C35 C34 12.0(8) . . . . ?
C39 Rh1 C35 C34 117.3(9) . . . . ?
C38 Rh1 C35 C34 156.7(9) . . . . ?
C36 Rh1 C35 C34 -123.9(9) . . . . ?
C37 Rh1 C35 C34 -161.5(9) . . . . ?
Cl1 Rh1 C35 C34 -82.1(8) . . . . ?
C39 C35 C36 C37 4.2(6) . . . . ?
C34 C35 C36 C37 -173.1(6) . . . . ?
Rh1 C35 C36 C37 62.5(4) . . . . ?
C39 C35 C36 C41 -178.4(6) . . . . ?
C34 C35 C36 C41 4.3(11) . . . . ?
Rh1 C35 C36 C41 -120.1(7) . . . . ?
C39 C35 C36 Rh1 -58.3(4) . . . . ?
C34 C35 C36 Rh1 124.4(6) . . . . ?
C10 Rh1 C36 C35 115.8(6) . . . . ?
C8 Rh1 C36 C35 -54.8(4) . . . . ?
C39 Rh1 C36 C35 37.9(4) . . . . ?
C38 Rh1 C36 C35 81.3(4) . . . . ?
C37 Rh1 C36 C35 117.6(5) . . . . ?
Cl1 Rh1 C36 C35 -145.4(3) . . . . ?
C10 Rh1 C36 C37 -1.7(7) . . . . ?
C8 Rh1 C36 C37 -172.4(3) . . . . ?
C39 Rh1 C36 C37 -79.7(4) . . . . ?
C38 Rh1 C36 C37 -36.2(3) . . . . ?
C35 Rh1 C36 C37 -117.6(5) . . . . ?
Cl1 Rh1 C36 C37 97.0(3) . . . . ?
C10 Rh1 C36 C41 -119.8(8) . . . . ?
C8 Rh1 C36 C41 69.6(8) . . . . ?
C39 Rh1 C36 C41 162.3(8) . . . . ?
C38 Rh1 C36 C41 -154.3(8) . . . . ?
C35 Rh1 C36 C41 124.4(9) . . . . ?
C37 Rh1 C36 C41 -118.1(9) . . . . ?
Cl1 Rh1 C36 C41 -21.0(7) . . . . ?
C35 C36 C37 C38 -2.0(6) . . . . ?
C41 C36 C37 C38 -179.5(5) . . . . ?
Rh1 C36 C37 C38 60.3(4) . . . . ?
C35 C36 C37 C42 177.9(6) . . . . ?
C41 C36 C37 C42 0.3(9) . . . . ?
Rh1 C36 C37 C42 -119.9(6) . . . . ?
C35 C36 C37 Rh1 -62.3(4) . . . . ?
C41 C36 C37 Rh1 120.2(6) . . . . ?
C10 Rh1 C37 C38 60.2(4) . . . . ?
C8 Rh1 C37 C38 -100.7(6) . . . . ?
C39 Rh1 C37 C38 -38.3(4) . . . . ?
C35 Rh1 C37 C38 -82.4(4) . . . . ?
C36 Rh1 C37 C38 -119.0(5) . . . . ?
Cl1 Rh1 C37 C38 155.1(3) . . . . ?
C10 Rh1 C37 C36 179.2(3) . . . . ?
C8 Rh1 C37 C36 18.3(7) . . . . ?
C39 Rh1 C37 C36 80.7(4) . . . . ?
C38 Rh1 C37 C36 119.0(5) . . . . ?
C35 Rh1 C37 C36 36.7(4) . . . . ?
Cl1 Rh1 C37 C36 -85.9(3) . . . . ?
C10 Rh1 C37 C42 -61.1(7) . . . . ?
C8 Rh1 C37 C42 137.9(7) . . . . ?
C39 Rh1 C37 C42 -159.7(7) . . . . ?
C38 Rh1 C37 C42 -121.3(8) . . . . ?
C35 Rh1 C37 C42 156.3(7) . . . . ?
C36 Rh1 C37 C42 119.7(8) . . . . ?
Cl1 Rh1 C37 C42 33.7(6) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C42 C37 C38 C39 179.0(5) . . . . ?
Rh1 C37 C38 C39 59.6(3) . . . . ?
C36 C37 C38 C43 177.2(6) . . . . ?
C42 C37 C38 C43 -2.7(9) . . . . ?
Rh1 C37 C38 C43 -122.1(6) . . . . ?
C36 C37 C38 Rh1 -60.8(4) . . . . ?
C42 C37 C38 Rh1 119.4(6) . . . . ?
C10 Rh1 C38 C37 -130.4(3) . . . . ?
C8 Rh1 C38 C37 145.3(4) . . . . ?
C39 Rh1 C38 C37 117.4(5) . . . . ?
C35 Rh1 C38 C37 77.7(4) . . . . ?
C36 Rh1 C38 C37 36.7(3) . . . . ?
Cl1 Rh1 C38 C37 -32.6(4) . . . . ?
C10 Rh1 C38 C39 112.2(3) . . . . ?
C8 Rh1 C38 C39 27.9(5) . . . . ?
C35 Rh1 C38 C39 -39.7(4) . . . . ?
C36 Rh1 C38 C39 -80.7(4) . . . . ?
C37 Rh1 C38 C39 -117.4(5) . . . . ?
Cl1 Rh1 C38 C39 -150.0(3) . . . . ?
C10 Rh1 C38 C43 -6.8(7) . . . . ?
C8 Rh1 C38 C43 -91.1(7) . . . . ?
C39 Rh1 C38 C43 -119.0(8) . . . . ?
C35 Rh1 C38 C43 -158.7(8) . . . . ?
C36 Rh1 C38 C43 160.3(8) . . . . ?
C37 Rh1 C38 C43 123.6(8) . . . . ?
Cl1 Rh1 C38 C43 91.0(7) . . . . ?
C37 C38 C39 C35 3.6(6) . . . . ?
C43 C38 C39 C35 -174.7(5) . . . . ?
Rh1 C38 C39 C35 66.4(4) . . . . ?
C37 C38 C39 C40 171.9(6) . . . . ?
C43 C38 C39 C40 -6.4(10) . . . . ?
Rh1 C38 C39 C40 -125.4(7) . . . . ?
C37 C38 C39 Rh1 -62.8(4) . . . . ?
C43 C38 C39 Rh1 118.9(6) . . . . ?
C36 C35 C39 C38 -4.9(6) . . . . ?
C34 C35 C39 C38 172.5(6) . . . . ?
Rh1 C35 C39 C38 -66.2(4) . . . . ?
C36 C35 C39 C40 -173.6(6) . . . . ?
C34 C35 C39 C40 3.8(10) . . . . ?
Rh1 C35 C39 C40 125.0(6) . . . . ?
C36 C35 C39 Rh1 61.3(4) . . . . ?
C34 C35 C39 Rh1 -121.3(6) . . . . ?
C10 Rh1 C39 C38 -77.1(3) . . . . ?
C8 Rh1 C39 C38 -162.5(3) . . . . ?
C35 Rh1 C39 C38 114.3(5) . . . . ?
C36 Rh1 C39 C38 78.8(4) . . . . ?
C37 Rh1 C39 C38 36.7(3) . . . . ?
Cl1 Rh1 C39 C38 70.7(6) . . . . ?
C10 Rh1 C39 C35 168.5(4) . . . . ?
C8 Rh1 C39 C35 83.2(4) . . . . ?
C38 Rh1 C39 C35 -114.3(5) . . . . ?
C36 Rh1 C39 C35 -35.6(4) . . . . ?
C37 Rh1 C39 C35 -77.6(4) . . . . ?
Cl1 Rh1 C39 C35 -43.6(7) . . . . ?
C10 Rh1 C39 C40 47.8(8) . . . . ?
C8 Rh1 C39 C40 -37.6(8) . . . . ?
C38 Rh1 C39 C40 124.9(9) . . . . ?
C35 Rh1 C39 C40 -120.7(9) . . . . ?
C36 Rh1 C39 C40 -156.3(8) . . . . ?
C37 Rh1 C39 C40 161.7(8) . . . . ?
Cl1 Rh1 C39 C40 -164.3(5) . . . . ?
C44' Cl3 C44 Cl2 -69.3(10) . . . . ?
C44' Cl2 C44 Cl3 75.7(11) . . . . ?
C44 Cl2 C44' Cl3 -66.3(10) . . . . ?
C44 Cl3 C44' Cl2 72.9(11) . . . . ?
Cl5 Cl4 C45 C45 77(2) 2_675 . . 2_675 ?
Cl5 Cl4 C45 Cl5 92.8(19) 2_675 . . . ?
C45 Cl5 C45 Cl5 -0.003(3) 2_675 . . 2_675 ?
Cl4 Cl5 C45 Cl5 -109.0(18) 2_675 . . 2_675 ?
Cl4 Cl5 C45 C45 -109.0(18) 2_675 . . 2_675 ?
Cl5 Cl5 C45 C45 0.003(14) 2_675 . . 2_675 ?
C45 Cl5 C45 Cl4 -51.9(13) 2_675 . . . ?
Cl4 Cl5 C45 Cl4 -160.9(8) 2_675 . . . ?
Cl5 Cl5 C45 Cl4 -51.9(13) 2_675 . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.10
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.186
