# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Ru-7
_database_code_depnum_ccdc_archive 'CCDC 1483950'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H38 Cl2 N2 O Ru'
_chemical_formula_sum            'C39 H38 Cl2 N2 O Ru'
_chemical_formula_weight         722.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.70170(10)
_cell_length_b                   23.3140(4)
_cell_length_c                   13.8832(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.0940(9)
_cell_angle_gamma                90
_cell_volume                     3373.79(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    45236
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45236
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9744
_reflns_number_gt                7855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+1.3077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9744
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34220(2) 0.13130(2) 0.11483(2) 0.03031(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40082(5) 0.04301(2) 0.19265(3) 0.04528(10) Uani 1 1 d . . . . .
Cl2 Cl 0.35941(4) 0.21698(2) 0.02882(3) 0.04635(10) Uani 1 1 d . . . . .
C1 C 0.37870(14) 0.17275(6) 0.24116(11) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.49929(12) 0.17375(6) 0.30008(9) 0.0337(3) Uani 1 1 d . . . . .
N2 N 0.30621(12) 0.20609(6) 0.28596(9) 0.0331(3) Uani 1 1 d . . . . .
C2 C 0.51580(16) 0.22167(7) 0.37189(12) 0.0386(4) Uani 1 1 d . . . . .
H2 H 0.5740 0.2105 0.4342 0.046 Uiso 1 1 calc R U . . .
C3 C 0.37837(16) 0.22613(7) 0.38511(12) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.3668 0.1980 0.4348 0.045 Uiso 1 1 calc R U . . .
C4 C 0.16839(16) 0.12257(7) 0.09342(12) 0.0349(3) Uani 1 1 d . . . . .
H4 H 0.1240 0.1377 0.1379 0.042 Uiso 1 1 calc R U . . .
C5 C 0.10031(15) 0.09187(7) 0.00647(11) 0.0341(3) Uani 1 1 d . . . . .
C6 C -0.03130(16) 0.08002(7) -0.01213(13) 0.0417(4) Uani 1 1 d . . . . .
H6 H -0.0787 0.0925 0.0323 0.050 Uiso 1 1 calc R U . . .
C7 C -0.09183(18) 0.05003(8) -0.09568(15) 0.0513(5) Uani 1 1 d . . . . .
H7 H -0.1793 0.0424 -0.1075 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0211(2) 0.03165(8) -0.16100(15) 0.0537(5) Uani 1 1 d . . . . .
H8 H -0.0618 0.0116 -0.2173 0.064 Uiso 1 1 calc R U . . .
C9 C 0.10945(19) 0.04220(8) -0.14504(13) 0.0482(4) Uani 1 1 d . . . . .
H9 H 0.1559 0.0294 -0.1899 0.058 Uiso 1 1 calc R U . . .
C10 C 0.16968(16) 0.07224(7) -0.06106(12) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.29822(11) 0.08486(5) -0.03429(8) 0.0387(3) Uani 1 1 d . . . . .
C11 C 0.38147(18) 0.07106(9) -0.10182(13) 0.0460(4) Uani 1 1 d . . . . .
H11 H 0.3661 0.0314 -0.1250 0.055 Uiso 1 1 calc R U . . .
C12 C 0.51705(19) 0.07690(10) -0.04196(16) 0.0588(5) Uani 1 1 d . . . . .
H12A H 0.5356 0.1166 -0.0268 0.088 Uiso 1 1 calc R U . . .
H12B H 0.5754 0.0623 -0.0793 0.088 Uiso 1 1 calc R U . . .
H12C H 0.5266 0.0555 0.0184 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3546(3) 0.11119(13) -0.18890(17) 0.0745(7) Uani 1 1 d . . . . .
H13A H 0.2655 0.1090 -0.2215 0.112 Uiso 1 1 calc R U . . .
H13B H 0.4061 0.1005 -0.2344 0.112 Uiso 1 1 calc R U . . .
H13C H 0.3751 0.1497 -0.1665 0.112 Uiso 1 1 calc R U . . .
C14 C 0.60788(15) 0.14651(7) 0.27646(12) 0.0360(3) Uani 1 1 d . . . . .
C15 C 0.69116(16) 0.11390(8) 0.34871(14) 0.0406(4) Uani 1 1 d . . . . .
C16 C 0.79804(18) 0.08951(8) 0.32203(16) 0.0512(5) Uani 1 1 d . . . . .
H16 H 0.8557 0.0682 0.3687 0.061 Uiso 1 1 calc R U . . .
C17 C 0.82024(18) 0.09606(9) 0.22879(16) 0.0545(5) Uani 1 1 d . . . . .
H17 H 0.8911 0.0786 0.2129 0.065 Uiso 1 1 calc R U . . .
C18 C 0.73803(19) 0.12832(10) 0.15915(16) 0.0544(5) Uani 1 1 d . . . . .
H18 H 0.7526 0.1326 0.0960 0.065 Uiso 1 1 calc R U . . .
C19 C 0.63312(17) 0.15442(9) 0.18384(13) 0.0455(4) Uani 1 1 d . . . . .
H19 H 0.5791 0.1775 0.1377 0.055 Uiso 1 1 calc R U . . .
C20 C 0.67171(17) 0.10383(7) 0.45000(14) 0.0425(4) Uani 1 1 d . . . . .
C21 C 0.55959(18) 0.08048(8) 0.46711(15) 0.0495(4) Uani 1 1 d . . . . .
H21 H 0.4910 0.0730 0.4142 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5492(2) 0.06820(10) 0.56301(16) 0.0586(5) Uani 1 1 d . . . . .
H22 H 0.4739 0.0522 0.5737 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6495(2) 0.07948(10) 0.64219(16) 0.0630(6) Uani 1 1 d . . . . .
H23 H 0.6422 0.0710 0.7062 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7608(2) 0.10342(10) 0.62602(16) 0.0640(6) Uani 1 1 d . . . . .
H24 H 0.8286 0.1113 0.6793 0.077 Uiso 1 1 calc R U . . .
C25 C 0.77190(19) 0.11564(10) 0.53156(16) 0.0557(5) Uani 1 1 d . . . . .
H25 H 0.8472 0.1320 0.5217 0.067 Uiso 1 1 calc R U . . .
C26 C 0.17328(15) 0.22048(7) 0.25359(11) 0.0337(3) Uani 1 1 d . . . . .
C27 C 0.08547(15) 0.20029(7) 0.30652(12) 0.0347(3) Uani 1 1 d . . . . .
C28 C -0.03968(17) 0.22217(8) 0.28038(14) 0.0459(4) Uani 1 1 d . . . . .
H28 H -0.0994 0.2107 0.3158 0.055 Uiso 1 1 calc R U . . .
C29 C -0.07594(18) 0.26015(9) 0.20362(15) 0.0520(5) Uani 1 1 d . . . . .
H29 H -0.1600 0.2734 0.1869 0.062 Uiso 1 1 calc R U . . .
C30 C 0.01107(19) 0.27871(8) 0.15120(14) 0.0509(5) Uani 1 1 d . . . . .
H30 H -0.0143 0.3042 0.0989 0.061 Uiso 1 1 calc R U . . .
C31 C 0.13684(18) 0.25926(8) 0.17664(13) 0.0435(4) Uani 1 1 d . . . . .
H31 H 0.1965 0.2722 0.1422 0.052 Uiso 1 1 calc R U . . .
C32 C 0.11932(15) 0.15772(8) 0.38726(13) 0.0392(4) Uani 1 1 d . . . . .
C33 C 0.09411(18) 0.16832(10) 0.47966(14) 0.0513(5) Uani 1 1 d . . . . .
H33 H 0.0583 0.2032 0.4915 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1214(2) 0.12784(12) 0.55395(17) 0.0664(6) Uani 1 1 d . . . . .
H34 H 0.1049 0.1358 0.6155 0.080 Uiso 1 1 calc R U . . .
C35 C 0.1729(2) 0.07584(12) 0.53742(18) 0.0708(7) Uani 1 1 d . . . . .
H35 H 0.1902 0.0485 0.5874 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1990(2) 0.06427(9) 0.44637(18) 0.0612(6) Uani 1 1 d . . . . .
H36 H 0.2341 0.0291 0.4349 0.073 Uiso 1 1 calc R U . . .
C37 C 0.17302(17) 0.10496(8) 0.37257(14) 0.0440(4) Uani 1 1 d . . . . .
H37 H 0.1917 0.0970 0.3117 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5666(2) 0.27429(9) 0.32902(17) 0.0574(5) Uani 1 1 d . . . . .
H38A H 0.6478 0.2655 0.3141 0.086 Uiso 1 1 calc R U . . .
H38B H 0.5773 0.3050 0.3762 0.086 Uiso 1 1 calc R U . . .
H38C H 0.5069 0.2857 0.2696 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3361(2) 0.28432(9) 0.41416(16) 0.0561(5) Uani 1 1 d . . . . .
H39A H 0.3399 0.3116 0.3632 0.084 Uiso 1 1 calc R U . . .
H39B H 0.3919 0.2964 0.4750 0.084 Uiso 1 1 calc R U . . .
H39C H 0.2497 0.2818 0.4227 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C4 1.8273(16) . ?
Ru1 C1 1.9627(15) . ?
Ru1 O1 2.2888(11) . ?
Ru1 Cl1 2.3430(4) . ?
Ru1 Cl2 2.3558(4) . ?
C1 N2 1.3459(19) . ?
C1 N1 1.3626(19) . ?
N1 C14 1.426(2) . ?
N1 C2 1.481(2) . ?
N2 C26 1.4313(19) . ?
N2 C3 1.4926(19) . ?
C2 C38 1.517(3) . ?
C2 C3 1.526(2) . ?
C2 H2 0.9800 . ?
C3 C39 1.513(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.450(2) . ?
C4 H4 0.9300 . ?
C5 C10 1.398(2) . ?
C5 C6 1.401(2) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9300 . ?
C10 O1 1.373(2) . ?
O1 C11 1.468(2) . ?
C11 C13 1.504(3) . ?
C11 C12 1.506(3) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.385(2) . ?
C14 C15 1.405(2) . ?
C15 C16 1.400(3) . ?
C15 C20 1.486(3) . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.386(3) . ?
C20 C25 1.399(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.386(2) . ?
C26 C27 1.399(2) . ?
C27 C28 1.402(2) . ?
C27 C32 1.479(2) . ?
C28 C29 1.372(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.391(3) . ?
C32 C37 1.392(3) . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ru1 C1 100.92(7) . . ?
C4 Ru1 O1 78.88(6) . . ?
C1 Ru1 O1 178.71(5) . . ?
C4 Ru1 Cl1 97.67(5) . . ?
C1 Ru1 Cl1 92.42(4) . . ?
O1 Ru1 Cl1 88.87(3) . . ?
C4 Ru1 Cl2 101.86(5) . . ?
C1 Ru1 Cl2 90.74(4) . . ?
O1 Ru1 Cl2 88.07(3) . . ?
Cl1 Ru1 Cl2 159.239(18) . . ?
N2 C1 N1 106.22(12) . . ?
N2 C1 Ru1 132.72(11) . . ?
N1 C1 Ru1 120.97(11) . . ?
C1 N1 C14 124.38(13) . . ?
C1 N1 C2 111.68(13) . . ?
C14 N1 C2 120.76(12) . . ?
C1 N2 C26 128.77(13) . . ?
C1 N2 C3 112.03(12) . . ?
C26 N2 C3 119.07(12) . . ?
N1 C2 C38 110.16(14) . . ?
N1 C2 C3 99.27(12) . . ?
C38 C2 C3 115.64(16) . . ?
N1 C2 H2 110.4 . . ?
C38 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
N2 C3 C39 113.76(14) . . ?
N2 C3 C2 100.32(12) . . ?
C39 C3 C2 116.58(15) . . ?
N2 C3 H3 108.6 . . ?
C39 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
C5 C4 Ru1 119.43(12) . . ?
C5 C4 H4 120.3 . . ?
Ru1 C4 H4 120.3 . . ?
C10 C5 C6 118.44(15) . . ?
C10 C5 C4 118.49(14) . . ?
C6 C5 C4 123.06(16) . . ?
C7 C6 C5 120.97(18) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 119.17(18) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 121.67(17) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 118.93(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
O1 C10 C9 125.59(16) . . ?
O1 C10 C5 113.57(13) . . ?
C9 C10 C5 120.83(16) . . ?
C10 O1 C11 119.73(12) . . ?
C10 O1 Ru1 109.53(9) . . ?
C11 O1 Ru1 130.64(10) . . ?
O1 C11 C13 110.11(17) . . ?
O1 C11 C12 106.02(14) . . ?
C13 C11 C12 111.84(19) . . ?
O1 C11 H11 109.6 . . ?
C13 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.62(16) . . ?
C19 C14 N1 119.65(15) . . ?
C15 C14 N1 119.67(15) . . ?
C16 C15 C14 117.07(17) . . ?
C16 C15 C20 118.95(17) . . ?
C14 C15 C20 123.98(16) . . ?
C17 C16 C15 121.94(19) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C16 120.20(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.43(19) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.69(19) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C25 118.23(18) . . ?
C21 C20 C15 122.44(16) . . ?
C25 C20 C15 119.26(17) . . ?
C20 C21 C22 120.32(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C31 C26 C27 121.26(15) . . ?
C31 C26 N2 118.74(15) . . ?
C27 C26 N2 119.63(14) . . ?
C26 C27 C28 117.24(16) . . ?
C26 C27 C32 123.04(14) . . ?
C28 C27 C32 119.72(16) . . ?
C29 C28 C27 121.42(18) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.52(17) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 119.76(18) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.76(18) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C37 117.69(18) . . ?
C33 C32 C27 120.93(17) . . ?
C37 C32 C27 121.34(16) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C32 121.33(19) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C2 C38 H38A 109.5 . . ?
C2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C3 C39 H39A 109.5 . . ?
C3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Rh-21
_database_code_depnum_ccdc_archive 'CCDC 1483951'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H32 Cl N2 Rh'
_chemical_formula_sum            'C27 H32 Cl N2 Rh'
_chemical_formula_weight         522.90

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

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

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

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

_cell_length_a                   10.2032(2)
_cell_length_b                   19.7640(5)
_cell_length_c                   14.0720(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.5760(13)
_cell_angle_gamma                90
_cell_volume                     2812.93(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    26544
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26544
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8136
_reflns_number_gt                6494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli,1995), PLATON (Spek,2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+0.6237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8136
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.01002(2) 0.35944(2) 0.13736(2) 0.03554(8) Uani 1 1 d . . . . .
Cl1 Cl 0.06487(7) 0.30866(4) -0.00848(5) 0.05808(18) Uani 1 1 d . . . . .
C1 C 0.1561(2) 0.30765(13) 0.21413(17) 0.0388(5) Uani 1 1 d . . . . .
N1 N 0.28359(19) 0.32532(12) 0.23820(17) 0.0477(5) Uani 1 1 d . . . . .
N2 N 0.1400(2) 0.24610(12) 0.25094(17) 0.0476(5) Uani 1 1 d . . . . .
C2 C 0.3666(3) 0.26657(17) 0.2756(3) 0.0672(9) Uani 1 1 d . . . . .
H2 H 0.4305 0.2802 0.3304 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2650(3) 0.21991(16) 0.3069(3) 0.0611(8) Uani 1 1 d . . . . .
H3 H 0.2604 0.2282 0.3751 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0154(3) 0.43313(15) 0.2443(2) 0.0509(6) Uani 1 1 d . . . . .
H4 H 0.1045 0.4234 0.2617 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0752(3) 0.38271(16) 0.2616(2) 0.0518(6) Uani 1 1 d . . . . .
H5 H -0.0410 0.3417 0.2859 0.062 Uiso 1 1 calc R U . . .
C6 C -0.2259(3) 0.3897(2) 0.2436(3) 0.0702(9) Uani 1 1 d . . . . .
C7 C -0.2818(3) 0.36593(19) 0.1431(3) 0.0718(10) Uani 1 1 d . . . . .
H7A H -0.2989 0.3177 0.1451 0.086 Uiso 1 1 calc R U . . .
H7B H -0.3656 0.3884 0.1242 0.086 Uiso 1 1 calc R U . . .
C8 C -0.1921(3) 0.37938(19) 0.0681(2) 0.0598(7) Uani 1 1 d . . . . .
H8 H -0.1835 0.3448 0.0246 0.072 Uiso 1 1 calc R U . . .
C9 C -0.1229(3) 0.43657(16) 0.0578(2) 0.0567(7) Uani 1 1 d . . . . .
H9 H -0.0674 0.4370 0.0104 0.068 Uiso 1 1 calc R U . . .
C10 C -0.1288(3) 0.49928(17) 0.1167(3) 0.0679(9) Uani 1 1 d . . . . .
H10A H -0.2132 0.5011 0.1412 0.081 Uiso 1 1 calc R U . . .
H10B H -0.1225 0.5387 0.0764 0.081 Uiso 1 1 calc R U . . .
C11 C -0.0175(4) 0.50144(18) 0.2004(3) 0.0723(9) Uani 1 1 d . . . . .
H11A H 0.0610 0.5201 0.1782 0.087 Uiso 1 1 calc R U . . .
H11B H -0.0429 0.5315 0.2493 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3411(2) 0.38742(15) 0.2120(2) 0.0502(6) Uani 1 1 d . . . . .
C13 C 0.4061(3) 0.4289(2) 0.2818(3) 0.0727(9) Uani 1 1 d . . . . .
C14 C 0.4596(4) 0.4880(2) 0.2535(5) 0.0979(16) Uani 1 1 d . . . . .
H14 H 0.5030 0.5165 0.3000 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4513(4) 0.5062(2) 0.1596(5) 0.1047(19) Uani 1 1 d . . . . .
H15 H 0.4901 0.5462 0.1426 0.126 Uiso 1 1 calc R U . . .
C16 C 0.3859(3) 0.4659(2) 0.0908(4) 0.0894(14) Uani 1 1 d . . . . .
H16 H 0.3784 0.4788 0.0268 0.107 Uiso 1 1 calc R U . . .
C17 C 0.3303(3) 0.40527(17) 0.1158(3) 0.0618(8) Uani 1 1 d . . . . .
H17 H 0.2866 0.3772 0.0689 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4179(6) 0.4102(4) 0.3866(4) 0.126(2) Uani 1 1 d . . . . .
H18A H 0.4916 0.3802 0.4022 0.189 Uiso 1 1 calc R U . . .
H18B H 0.3382 0.3882 0.3993 0.189 Uiso 1 1 calc R U . . .
H18C H 0.4313 0.4505 0.4249 0.189 Uiso 1 1 calc R U . . .
C19 C 0.0148(3) 0.21114(14) 0.2425(2) 0.0513(6) Uani 1 1 d . . . . .
C20 C -0.0509(3) 0.20096(18) 0.3205(3) 0.0658(9) Uani 1 1 d . . . . .
C21 C -0.1747(4) 0.1671(2) 0.3046(4) 0.0864(13) Uani 1 1 d . . . . .
H21 H -0.2220 0.1604 0.3559 0.104 Uiso 1 1 calc R U . . .
C22 C -0.2256(4) 0.1443(2) 0.2163(5) 0.0919(15) Uani 1 1 d . . . . .
H22 H -0.3065 0.1220 0.2075 0.110 Uiso 1 1 calc R U . . .
C23 C -0.1580(4) 0.1543(2) 0.1421(4) 0.0913(13) Uani 1 1 d . . . . .
H23 H -0.1927 0.1383 0.0818 0.110 Uiso 1 1 calc R U . . .
C24 C -0.0380(3) 0.18773(18) 0.1529(3) 0.0675(8) Uani 1 1 d . . . . .
H24 H 0.0069 0.1945 0.1004 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0037(5) 0.2258(3) 0.4197(3) 0.0968(15) Uani 1 1 d . . . . .
H25A H 0.0725 0.1959 0.4473 0.145 Uiso 1 1 calc R U . . .
H25B H -0.0659 0.2267 0.4595 0.145 Uiso 1 1 calc R U . . .
H25C H 0.0389 0.2705 0.4153 0.145 Uiso 1 1 calc R U . . .
C26 C 0.4378(5) 0.2402(3) 0.1942(5) 0.141(3) Uani 1 1 d . . . . .
H26A H 0.3740 0.2231 0.1436 0.211 Uiso 1 1 calc R U . . .
H26B H 0.4972 0.2045 0.2177 0.211 Uiso 1 1 calc R U . . .
H26C H 0.4869 0.2764 0.1700 0.211 Uiso 1 1 calc R U . . .
C27 C 0.2852(4) 0.14626(18) 0.2939(4) 0.0820(12) Uani 1 1 d . . . . .
H27A H 0.2165 0.1216 0.3192 0.123 Uiso 1 1 calc R U . . .
H27B H 0.3695 0.1332 0.3273 0.123 Uiso 1 1 calc R U . . .
H27C H 0.2825 0.1364 0.2269 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.003(2) . ?
Rh1 C4 2.090(3) . ?
Rh1 C5 2.103(3) . ?
Rh1 C8 2.197(3) . ?
Rh1 C9 2.240(3) . ?
Rh1 Cl1 2.4156(7) . ?
C1 N2 1.341(3) . ?
C1 N1 1.347(3) . ?
N1 C12 1.430(4) . ?
N1 C2 1.492(3) . ?
N2 C19 1.443(3) . ?
N2 C3 1.500(3) . ?
C2 C3 1.497(5) . ?
C2 C26 1.526(7) . ?
C2 H2 0.9800 . ?
C3 C27 1.485(5) . ?
C3 H3 0.9800 . ?
C4 C5 1.402(4) . ?
C4 C11 1.504(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.531(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.527(5) . ?
C7 C8 1.509(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.350(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.497(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.525(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.380(5) . ?
C12 C17 1.390(4) . ?
C13 C14 1.371(6) . ?
C13 C18 1.509(7) . ?
C14 C15 1.361(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.374(4) . ?
C19 C24 1.384(5) . ?
C20 C21 1.420(5) . ?
C20 C25 1.516(6) . ?
C21 C22 1.359(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.339(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 Rh1 C4 91.18(10) . . ?
C1 Rh1 C5 91.33(10) . . ?
C4 Rh1 C5 39.07(12) . . ?
C1 Rh1 C8 156.78(12) . . ?
C4 Rh1 C8 97.38(12) . . ?
C5 Rh1 C8 82.11(12) . . ?
C1 Rh1 C9 167.42(11) . . ?
C4 Rh1 C9 80.94(11) . . ?
C5 Rh1 C9 88.70(11) . . ?
C8 Rh1 C9 35.42(12) . . ?
C1 Rh1 Cl1 90.39(7) . . ?
C4 Rh1 Cl1 156.11(9) . . ?
C5 Rh1 Cl1 164.67(9) . . ?
C8 Rh1 Cl1 90.39(9) . . ?
C9 Rh1 Cl1 92.91(8) . . ?
N2 C1 N1 107.5(2) . . ?
N2 C1 Rh1 123.51(17) . . ?
N1 C1 Rh1 128.95(18) . . ?
C1 N1 C12 125.0(2) . . ?
C1 N1 C2 111.8(2) . . ?
C12 N1 C2 121.7(2) . . ?
C1 N2 C19 123.7(2) . . ?
C1 N2 C3 112.2(2) . . ?
C19 N2 C3 124.0(2) . . ?
N1 C2 C3 101.5(2) . . ?
N1 C2 C26 107.8(3) . . ?
C3 C2 C26 115.3(4) . . ?
N1 C2 H2 110.6 . . ?
C3 C2 H2 110.6 . . ?
C26 C2 H2 110.6 . . ?
C27 C3 C2 117.1(3) . . ?
C27 C3 N2 113.3(3) . . ?
C2 C3 N2 101.9(2) . . ?
C27 C3 H3 108.0 . . ?
C2 C3 H3 108.0 . . ?
N2 C3 H3 108.0 . . ?
C5 C4 C11 126.3(3) . . ?
C5 C4 Rh1 70.97(16) . . ?
C11 C4 Rh1 110.3(2) . . ?
C5 C4 H4 116.8 . . ?
C11 C4 H4 116.8 . . ?
Rh1 C4 H4 88.7 . . ?
C4 C5 C6 125.3(3) . . ?
C4 C5 Rh1 69.96(15) . . ?
C6 C5 Rh1 113.5(2) . . ?
C4 C5 H5 117.3 . . ?
C6 C5 H5 117.3 . . ?
Rh1 C5 H5 86.5 . . ?
C7 C6 C5 111.7(3) . . ?
C8 C7 C6 114.0(3) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 126.6(3) . . ?
C9 C8 Rh1 74.04(16) . . ?
C7 C8 Rh1 106.2(2) . . ?
C9 C8 H8 116.7 . . ?
C7 C8 H8 116.7 . . ?
Rh1 C8 H8 89.8 . . ?
C8 C9 C10 125.0(3) . . ?
C8 C9 Rh1 70.54(16) . . ?
C10 C9 Rh1 110.6(2) . . ?
C8 C9 H9 117.5 . . ?
C10 C9 H9 117.5 . . ?
Rh1 C9 H9 88.8 . . ?
C9 C10 C11 111.8(3) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C4 C11 C10 113.3(3) . . ?
C4 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C4 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 120.8(3) . . ?
C13 C12 N1 120.1(3) . . ?
C17 C12 N1 119.1(3) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C18 120.6(4) . . ?
C12 C13 C18 121.3(4) . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.4(3) . . ?
C20 C19 N2 121.7(3) . . ?
C24 C19 N2 118.0(3) . . ?
C19 C20 C21 117.4(4) . . ?
C19 C20 C25 122.0(3) . . ?
C21 C20 C25 120.6(4) . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C26 H26A 109.5 . . ?
C2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.500 0.500 296.4 113.4
2 0.500 0.000 0.000 296.4 112.3
_platon_squeeze_details          
; ?
;

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.132

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Rh-22
_database_code_depnum_ccdc_archive 'CCDC 1483952'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 Cl N2 Rh'
_chemical_formula_sum            'C37 H38 Cl N2 Rh'
_chemical_formula_weight         649.05

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   20.1677(6)
_cell_length_b                   15.6920(4)
_cell_length_c                   21.7767(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.4670(16)
_cell_angle_gamma                90
_cell_volume                     6777.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295
_cell_measurement_reflns_used    20366
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20366
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7372
_reflns_number_gt                5050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski And Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski And Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST(Nardelli, 1995), PLATON(Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+0.3547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7372
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.70466(2) 0.09896(2) 0.62580(2) 0.05326(10) Uani 1 1 d . . . . .
Cl1 Cl 0.68216(5) -0.00148(5) 0.70318(4) 0.0763(2) Uani 1 1 d . . . . .
C1 C 0.73929(14) 0.18186(15) 0.69507(11) 0.0476(6) Uani 1 1 d . . . . .
N1 N 0.70139(11) 0.23826(14) 0.71873(10) 0.0512(5) Uani 1 1 d . . . . .
N2 N 0.80226(11) 0.18599(14) 0.72862(9) 0.0488(5) Uani 1 1 d . . . . .
C2 C 0.73485(14) 0.27557(17) 0.77857(12) 0.0537(6) Uani 1 1 d . . . . .
H2 H 0.7287 0.3375 0.7769 0.064 Uiso 1 1 calc R U . . .
C3 C 0.80991(14) 0.25449(17) 0.77650(12) 0.0508(6) Uani 1 1 d . . . . .
H3 H 0.8301 0.3042 0.7598 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6945(2) 0.1946(2) 0.55717(14) 0.0742(9) Uani 1 1 d . . . . .
H4 H 0.6865 0.2326 0.5878 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7578(2) 0.1598(2) 0.56411(14) 0.0762(10) Uani 1 1 d . . . . .
H5 H 0.7891 0.1783 0.5983 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7822(3) 0.0952(3) 0.5225(2) 0.1185(17) Uani 1 1 d . . . . .
H6A H 0.7835 0.1224 0.4827 0.142 Uiso 1 1 calc R U . . .
H6B H 0.8282 0.0804 0.5409 0.142 Uiso 1 1 calc R U . . .
C7 C 0.7449(3) 0.0180(3) 0.5103(3) 0.136(2) Uani 1 1 d . . . . .
H7A H 0.7765 -0.0288 0.5118 0.163 Uiso 1 1 calc R U . . .
H7B H 0.7191 0.0205 0.4681 0.163 Uiso 1 1 calc R U . . .
C8 C 0.6974(3) -0.0018(2) 0.55387(19) 0.0902(12) Uani 1 1 d . . . . .
H8 H 0.7120 -0.0408 0.5856 0.108 Uiso 1 1 calc R U . . .
C9 C 0.6351(2) 0.0320(2) 0.55139(18) 0.0902(12) Uani 1 1 d . . . . .
H9 H 0.6104 0.0133 0.5810 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6029(3) 0.0963(3) 0.5053(3) 0.151(3) Uani 1 1 d . . . . .
H10A H 0.5981 0.0711 0.4641 0.181 Uiso 1 1 calc R U . . .
H10B H 0.5579 0.1071 0.5133 0.181 Uiso 1 1 calc R U . . .
C11 C 0.6361(3) 0.1767(3) 0.5038(2) 0.1207(18) Uani 1 1 d . . . . .
H11A H 0.6028 0.2214 0.5034 0.145 Uiso 1 1 calc R U . . .
H11B H 0.6529 0.1805 0.4649 0.145 Uiso 1 1 calc R U . . .
C12 C 0.63398(16) 0.2610(2) 0.69041(13) 0.0636(8) Uani 1 1 d . . . . .
C13 C 0.6243(2) 0.3399(2) 0.65909(15) 0.0815(11) Uani 1 1 d . . . . .
C14 C 0.5590(3) 0.3591(4) 0.6310(2) 0.121(2) Uani 1 1 d . . . . .
H14 H 0.5506 0.4097 0.6088 0.146 Uiso 1 1 calc R U . . .
C15 C 0.5069(3) 0.3063(6) 0.6351(3) 0.149(3) Uani 1 1 d . . . . .
H15 H 0.4635 0.3232 0.6173 0.179 Uiso 1 1 calc R U . . .
C16 C 0.5159(2) 0.2285(5) 0.6645(2) 0.131(2) Uani 1 1 d . . . . .
H16 H 0.4796 0.1924 0.6656 0.157 Uiso 1 1 calc R U . . .
C17 C 0.58199(19) 0.2050(3) 0.69311(18) 0.0976(12) Uani 1 1 d . . . . .
H17 H 0.5902 0.1528 0.7133 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6817(3) 0.3987(2) 0.65411(19) 0.1037(16) Uani 1 1 d . . . . .
H18A H 0.6688 0.4360 0.6190 0.156 Uiso 1 1 calc R U . . .
H18B H 0.7203 0.3659 0.6485 0.156 Uiso 1 1 calc R U . . .
H18C H 0.6926 0.4319 0.6916 0.156 Uiso 1 1 calc R U . . .
C19 C 0.85783(14) 0.1401(2) 0.71150(12) 0.0579(7) Uani 1 1 d . . . . .
C20 C 0.90948(17) 0.1833(3) 0.68964(15) 0.0795(10) Uani 1 1 d . . . . .
C21 C 0.9596(2) 0.1335(4) 0.6716(2) 0.1069(15) Uani 1 1 d . . . . .
H21 H 0.9945 0.1607 0.6567 0.128 Uiso 1 1 calc R U . . .
C22 C 0.9600(2) 0.0495(5) 0.6745(3) 0.1226(18) Uani 1 1 d . . . . .
H22 H 0.9952 0.0192 0.6624 0.147 Uiso 1 1 calc R U . . .
C23 C 0.9080(3) 0.0053(3) 0.6956(2) 0.1093(15) Uani 1 1 d . . . . .
H23 H 0.9076 -0.0539 0.6969 0.131 Uiso 1 1 calc R U . . .
C24 C 0.85691(17) 0.0529(2) 0.71444(15) 0.0715(8) Uani 1 1 d . . . . .
H24 H 0.8220 0.0253 0.7291 0.086 Uiso 1 1 calc R U . . .
C25 C 0.9103(2) 0.2789(3) 0.6820(2) 0.1018(13) Uani 1 1 d . . . . .
H25A H 0.9249 0.3051 0.7220 0.153 Uiso 1 1 calc R U . . .
H25B H 0.8658 0.2985 0.6645 0.153 Uiso 1 1 calc R U . . .
H25C H 0.9408 0.2939 0.6546 0.153 Uiso 1 1 calc R U . . .
C26 C 0.70713(14) 0.2408(2) 0.83305(13) 0.0589(7) Uani 1 1 d . . . . .
C27 C 0.68759(16) 0.1567(2) 0.83594(15) 0.0716(9) Uani 1 1 d . . . . .
H27 H 0.6902 0.1200 0.8029 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6640(2) 0.1268(3) 0.8883(2) 0.0938(12) Uani 1 1 d . . . . .
H28 H 0.6503 0.0704 0.8897 0.113 Uiso 1 1 calc R U . . .
C29 C 0.6610(2) 0.1790(5) 0.9368(2) 0.1138(17) Uani 1 1 d . . . . .
H29 H 0.6460 0.1581 0.9719 0.137 Uiso 1 1 calc R U . . .
C30 C 0.6799(2) 0.2628(4) 0.93479(19) 0.1112(16) Uani 1 1 d . . . . .
H30 H 0.6774 0.2984 0.9684 0.133 Uiso 1 1 calc R U . . .
C31 C 0.70265(18) 0.2950(3) 0.88278(15) 0.0812(10) Uani 1 1 d . . . . .
H31 H 0.7147 0.3521 0.8813 0.097 Uiso 1 1 calc R U . . .
C32 C 0.85387(13) 0.23017(18) 0.83770(12) 0.0520(6) Uani 1 1 d . . . . .
C33 C 0.89344(15) 0.2936(2) 0.87061(15) 0.0677(8) Uani 1 1 d . . . . .
H33 H 0.8931 0.3484 0.8544 0.081 Uiso 1 1 calc R U . . .
C34 C 0.93355(18) 0.2744(3) 0.92798(17) 0.0863(11) Uani 1 1 d . . . . .
H34 H 0.9601 0.3167 0.9500 0.104 Uiso 1 1 calc R U . . .
C35 C 0.9343(2) 0.1954(3) 0.95177(16) 0.0924(12) Uani 1 1 d . . . . .
H35 H 0.9613 0.1837 0.9902 0.111 Uiso 1 1 calc R U . . .
C36 C 0.89529(19) 0.1308(3) 0.91969(15) 0.0790(10) Uani 1 1 d . . . . .
H36 H 0.8963 0.0760 0.9362 0.095 Uiso 1 1 calc R U . . .
C37 C 0.85461(16) 0.1496(2) 0.86232(13) 0.0636(7) Uani 1 1 d . . . . .
H37 H 0.8278 0.1072 0.8406 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.018(3) . ?
Rh1 C5 2.095(3) . ?
Rh1 C4 2.102(3) . ?
Rh1 C9 2.207(3) . ?
Rh1 C8 2.211(3) . ?
Rh1 Cl1 2.4098(8) . ?
C1 N1 1.333(3) . ?
C1 N2 1.347(3) . ?
N1 C12 1.432(4) . ?
N1 C2 1.475(3) . ?
N2 C19 1.437(4) . ?
N2 C3 1.486(3) . ?
C2 C26 1.503(4) . ?
C2 C3 1.558(4) . ?
C2 H2 0.9800 . ?
C3 C32 1.510(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.373(5) . ?
C4 C11 1.522(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.501(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.426(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.498(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.355(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.487(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.431(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.377(5) . ?
C12 C13 1.410(5) . ?
C13 C14 1.381(6) . ?
C13 C18 1.498(6) . ?
C14 C15 1.353(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.371(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.389(6) . ?
C20 C25 1.510(6) . ?
C21 C22 1.321(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.383(5) . ?
C26 C31 1.393(4) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.348(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.372(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.392(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.343(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 C5 92.15(12) . . ?
C1 Rh1 C4 92.68(11) . . ?
C5 Rh1 C4 38.17(14) . . ?
C1 Rh1 C9 160.58(15) . . ?
C5 Rh1 C9 94.44(16) . . ?
C4 Rh1 C9 81.45(14) . . ?
C1 Rh1 C8 163.66(15) . . ?
C5 Rh1 C8 81.22(15) . . ?
C4 Rh1 C8 91.24(15) . . ?
C9 Rh1 C8 35.72(15) . . ?
C1 Rh1 Cl1 88.99(7) . . ?
C5 Rh1 Cl1 158.39(12) . . ?
C4 Rh1 Cl1 163.30(12) . . ?
C9 Rh1 Cl1 91.52(11) . . ?
C8 Rh1 Cl1 91.78(11) . . ?
N1 C1 N2 108.0(2) . . ?
N1 C1 Rh1 124.90(19) . . ?
N2 C1 Rh1 126.92(19) . . ?
C1 N1 C12 124.4(2) . . ?
C1 N1 C2 113.7(2) . . ?
C12 N1 C2 121.9(2) . . ?
C1 N2 C19 122.6(2) . . ?
C1 N2 C3 112.5(2) . . ?
C19 N2 C3 123.9(2) . . ?
N1 C2 C26 112.2(2) . . ?
N1 C2 C3 100.4(2) . . ?
C26 C2 C3 116.6(2) . . ?
N1 C2 H2 109.1 . . ?
C26 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
N2 C3 C32 114.0(2) . . ?
N2 C3 C2 101.3(2) . . ?
C32 C3 C2 116.5(2) . . ?
N2 C3 H3 108.2 . . ?
C32 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C5 C4 C11 125.9(4) . . ?
C5 C4 Rh1 70.66(19) . . ?
C11 C4 Rh1 111.9(3) . . ?
C5 C4 H4 117.1 . . ?
C11 C4 H4 117.1 . . ?
Rh1 C4 H4 87.4 . . ?
C4 C5 C6 127.1(4) . . ?
C4 C5 Rh1 71.2(2) . . ?
C6 C5 Rh1 110.0(3) . . ?
C4 C5 H5 116.5 . . ?
C6 C5 H5 116.5 . . ?
Rh1 C5 H5 88.8 . . ?
C7 C6 C5 117.8(4) . . ?
C7 C6 H6A 107.8 . . ?
C5 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 C8 115.7(4) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 126.0(4) . . ?
C9 C8 Rh1 72.0(2) . . ?
C7 C8 Rh1 109.5(3) . . ?
C9 C8 H8 117.0 . . ?
C7 C8 H8 117.0 . . ?
Rh1 C8 H8 88.5 . . ?
C8 C9 C10 125.5(5) . . ?
C8 C9 Rh1 72.3(2) . . ?
C10 C9 Rh1 108.2(3) . . ?
C8 C9 H9 117.3 . . ?
C10 C9 H9 117.3 . . ?
Rh1 C9 H9 89.4 . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 H10A 107.9 . . ?
C9 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C9 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 C4 116.4(3) . . ?
C10 C11 H11A 108.2 . . ?
C4 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C4 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C17 C12 C13 122.8(3) . . ?
C17 C12 N1 119.6(3) . . ?
C13 C12 N1 117.6(3) . . ?
C14 C13 C12 116.2(5) . . ?
C14 C13 C18 121.4(4) . . ?
C12 C13 C18 122.4(3) . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 122.4(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C12 C17 C16 118.6(5) . . ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.2(3) . . ?
C24 C19 N2 118.1(3) . . ?
C20 C19 N2 120.7(3) . . ?
C21 C20 C19 116.7(4) . . ?
C21 C20 C25 120.3(4) . . ?
C19 C20 C25 123.0(3) . . ?
C22 C21 C20 123.2(4) . . ?
C22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C19 C24 C23 120.3(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 119.2(3) . . ?
C27 C26 C2 122.2(3) . . ?
C31 C26 C2 118.6(3) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 119.2(4) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
C37 C32 C33 119.6(3) . . ?
C37 C32 C3 122.7(3) . . ?
C33 C32 C3 117.7(3) . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 118.8(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 120.5(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.000 0.000 92.7 0.8
2 0.000 0.000 0.500 92.6 1.0
3 0.500 0.010 0.250 187.7 4.3
4 0.500 -0.010 0.750 187.7 4.4
5 0.500 0.500 0.000 92.7 0.8
6 0.500 0.500 0.500 92.7 1.0
7 0.000 0.490 0.750 187.7 4.4
8 0.000 0.510 0.250 187.6 4.3
_platon_squeeze_details          
; ?
;
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Rh-23
_database_code_depnum_ccdc_archive 'CCDC 1483953'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 Cl N2 Rh'
_chemical_formula_sum            'C37 H38 Cl N2 Rh'
_chemical_formula_weight         649.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.2473(2)
_cell_length_b                   18.8543(7)
_cell_length_c                   10.5818(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.1310(17)
_cell_angle_gamma                90
_cell_volume                     1534.80(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_measurement_reflns_used    14176
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14176
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         30.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.882
_reflns_number_total             7586
_reflns_number_gt                6598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_max     0.694
_reflns_Friedel_fraction_full    0.762

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST(Nardelli, 1995), PLATON(Sprk, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.8014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7586
_refine_ls_number_parameters     367
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.90875(3) 0.15180(12) 0.37427(2) 0.03054(9) Uani 1 1 d . . . . .
Cl1 Cl 1.22034(11) 0.1524(3) 0.48028(9) 0.0455(2) Uani 1 1 d . . . . .
C1 C 0.9258(4) 0.1499(7) 0.1886(3) 0.0297(8) Uani 1 1 d . . . . .
N1 N 0.9361(9) 0.2088(5) 0.1158(8) 0.0305(17) Uani 1 1 d . . . . .
N2 N 0.9334(10) 0.0932(5) 0.1162(7) 0.0329(19) Uani 1 1 d . . . . .
C2 C 0.9730(16) 0.1923(6) -0.0092(11) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.8953 0.2145 -0.0929 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9705(16) 0.1131(7) -0.0064(11) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.8586 0.1029 -0.0783 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6482(13) 0.1863(8) 0.2938(13) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.6803 0.2075 0.2270 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6522(14) 0.1133(7) 0.3049(12) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.6744 0.0888 0.2367 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6248(14) 0.0676(7) 0.4153(9) 0.069(3) Uani 1 1 d D . . . .
H6A H 0.6694 0.0203 0.4121 0.082 Uiso 1 1 calc R U . A 1
H6B H 0.5012 0.0637 0.3975 0.082 Uiso 1 1 calc R U . A 1
C7 C 0.7166(12) 0.0991(6) 0.5583(10) 0.044(3) Uiso 0.5 1 d D . P B 1
H7A H 0.6356 0.1299 0.5794 0.053 Uiso 0.5 1 calc R U P B 1
H7B H 0.7465 0.0606 0.6237 0.053 Uiso 0.5 1 calc R U P B 1
C8 C 0.8805(11) 0.1410(5) 0.5748(9) 0.034(2) Uiso 0.5 1 d D . P B 1
H8 H 0.9856 0.1168 0.6090 0.041 Uiso 0.5 1 calc R U P B 1
C9 C 0.8877(13) 0.2116(4) 0.5437(9) 0.0328(19) Uiso 0.5 1 d D . P B 1
H9 H 0.9984 0.2278 0.5544 0.039 Uiso 0.5 1 calc R U P B 1
C10 C 0.7469(12) 0.2676(6) 0.4952(12) 0.052(3) Uiso 0.5 1 d D . P B 1
H10A H 0.7873 0.3080 0.4582 0.063 Uiso 0.5 1 calc R U P B 1
H10B H 0.7134 0.2837 0.5694 0.063 Uiso 0.5 1 calc R U P B 1
C7' C 0.7790(12) 0.0567(6) 0.5470(10) 0.050 Uiso 0.5 1 d D U P B 2
H7'1 H 0.7362 0.0561 0.6212 0.060 Uiso 0.5 1 calc R U P B 2
H7'2 H 0.8290 0.0105 0.5439 0.060 Uiso 0.5 1 calc R U P B 2
C8' C 0.9222(14) 0.1118(6) 0.5780(12) 0.039(3) Uiso 0.5 1 d D . P B 2
H8' H 1.0381 0.0981 0.6050 0.046 Uiso 0.5 1 calc R U P B 2
C9' C 0.8773(19) 0.1826(7) 0.5653(16) 0.048(4) Uiso 0.5 1 d D . P B 2
H9' H 0.9712 0.2125 0.5768 0.058 Uiso 0.5 1 calc R U P B 2
C10' C 0.707(2) 0.2223(11) 0.5367(13) 0.081(5) Uiso 0.5 1 d D . P B 2
H10C H 0.7340 0.2688 0.5781 0.097 Uiso 0.5 1 calc R U P B 2
H10D H 0.6396 0.1972 0.5807 0.097 Uiso 0.5 1 calc R U P B 2
C11 C 0.5938(15) 0.2321(8) 0.3861(12) 0.091(4) Uani 1 1 d D . . . .
H11A H 0.5308 0.2034 0.4293 0.109 Uiso 1 1 calc R U . B 1
H11B H 0.5152 0.2684 0.3331 0.109 Uiso 1 1 calc R U . B 1
C12 C 0.9300(13) 0.2825(5) 0.1677(10) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.8093(14) 0.3285(6) 0.0868(10) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.8137(15) 0.4004(6) 0.1444(11) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.7394 0.4357 0.0943 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9275(15) 0.4142(7) 0.2715(10) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.9208 0.4575 0.3113 0.058 Uiso 1 1 calc R U . . .
C16 C 1.0535(15) 0.3656(7) 0.3439(12) 0.057(3) Uani 1 1 d . . . . .
H16 H 1.1360 0.3779 0.4274 0.069 Uiso 1 1 calc R U . . .
C17 C 1.0552(12) 0.2992(6) 0.2908(9) 0.041(2) Uani 1 1 d . . . . .
H17 H 1.1393 0.2662 0.3373 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6840(11) 0.3177(5) -0.0533(8) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.5731(15) 0.2627(8) -0.0851(11) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.5817 0.2290 -0.0188 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4410(13) 0.2537(6) -0.2179(10) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.3618 0.2165 -0.2361 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4366(15) 0.2997(7) -0.3118(10) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.3556 0.2937 -0.3989 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5493(17) 0.3574(7) -0.2853(9) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.5444 0.3898 -0.3529 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6658(16) 0.3648(7) -0.1584(12) 0.061(3) Uani 1 1 d . . . . .
H23 H 0.7390 0.4040 -0.1400 0.073 Uiso 1 1 calc R U . . .
C24 C 0.9340(13) 0.0250(6) 0.1588(9) 0.0317(19) Uani 1 1 d . . . . .
C25 C 0.8123(12) -0.0293(6) 0.0855(9) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.8106(14) -0.0911(6) 0.1414(10) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.7237 -0.1232 0.0952 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9349(19) -0.1120(7) 0.2693(14) 0.064(4) Uani 1 1 d . . . . .
H27 H 0.9353 -0.1576 0.3025 0.077 Uiso 1 1 calc R U . . .
C28 C 1.0520(16) -0.0630(6) 0.3405(9) 0.052(3) Uani 1 1 d . . . . .
H28 H 1.1320 -0.0739 0.4259 0.062 Uiso 1 1 calc R U . . .
C29 C 1.0518(14) 0.0040(6) 0.2848(11) 0.047(3) Uani 1 1 d . . . . .
H29 H 1.1351 0.0365 0.3345 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6797(14) -0.0151(7) -0.0524(11) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.5633(13) 0.0430(6) -0.0837(11) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.5633 0.0754 -0.0175 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4548(16) 0.0496(7) -0.2100(14) 0.068(4) Uani 1 1 d . . . . .
H32 H 0.3830 0.0893 -0.2313 0.081 Uiso 1 1 calc R U . . .
C33 C 0.4391(17) 0.0001(8) -0.3168(13) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.3592 0.0064 -0.4042 0.075 Uiso 1 1 calc R U . . .
C34 C 0.549(2) -0.0565(9) -0.2822(14) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.5392 -0.0912 -0.3470 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6739(14) -0.0645(6) -0.1531(8) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.7525 -0.1019 -0.1339 0.054 Uiso 1 1 calc R U . . .
C36 C 1.1832(10) 0.2157(5) 0.0408(11) 0.080(3) Uani 1 1 d . . . . .
H36A H 1.1948 0.2652 0.0636 0.120 Uiso 1 1 calc R U . . .
H36B H 1.2254 0.2070 -0.0313 0.120 Uiso 1 1 calc R U . . .
H36C H 1.2495 0.1883 0.1188 0.120 Uiso 1 1 calc R U . . .
C37 C 1.0836(12) 0.0696(4) -0.0454(9) 0.070(2) Uani 1 1 d . . . . .
H37A H 1.0821 0.0843 -0.1326 0.106 Uiso 1 1 calc R U . . .
H37B H 1.0462 0.0212 -0.0499 0.106 Uiso 1 1 calc R U . . .
H37C H 1.1995 0.0738 0.0200 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.021(3) . ?
Rh1 C5 2.103(10) . ?
Rh1 C4 2.109(10) . ?
Rh1 C9 2.177(9) . ?
Rh1 C9' 2.207(15) . ?
Rh1 C8 2.226(8) . ?
Rh1 C8' 2.249(12) . ?
Rh1 Cl1 2.4050(9) . ?
C1 N2 1.329(14) . ?
C1 N1 1.371(12) . ?
N1 C2 1.493(13) . ?
N1 C12 1.502(13) . ?
N2 C24 1.362(14) . ?
N2 C3 1.484(13) . ?
C2 C3 1.494(6) . ?
C2 C36 1.679(14) . ?
C2 H2 0.9800 . ?
C3 C37 1.411(13) . ?
C3 H3 0.9800 . ?
C4 C5 1.381(8) . ?
C4 C11 1.488(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.532(16) . ?
C5 H5 0.9300 . ?
C6 C7' 1.525(4) . ?
C6 C7 1.546(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.515(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.525(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7' C8' 1.517(4) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' C9' 1.379(4) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.519(4) . ?
C9' H9' 0.9300 . ?
C10' C11 1.541(4) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.364(14) . ?
C12 C17 1.376(11) . ?
C13 C14 1.481(15) . ?
C13 C18 1.483(12) . ?
C14 C15 1.358(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(16) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.343(16) . ?
C18 C23 1.388(15) . ?
C19 C20 1.445(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.310(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.347(15) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.395(12) . ?
C24 C25 1.449(13) . ?
C25 C26 1.309(15) . ?
C25 C30 1.499(13) . ?
C26 C27 1.427(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.352(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.404(15) . ?
C30 C31 1.414(16) . ?
C31 C32 1.319(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.43(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(15) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 C5 93.9(4) . . ?
C1 Rh1 C4 91.8(4) . . ?
C5 Rh1 C4 38.3(2) . . ?
C1 Rh1 C9 149.8(4) . . ?
C5 Rh1 C9 95.6(4) . . ?
C4 Rh1 C9 78.5(5) . . ?
C1 Rh1 C9' 165.5(5) . . ?
C5 Rh1 C9' 88.5(5) . . ?
C4 Rh1 C9' 81.3(5) . . ?
C1 Rh1 C8 173.4(4) . . ?
C5 Rh1 C8 82.2(4) . . ?
C4 Rh1 C8 88.4(4) . . ?
C9 Rh1 C8 36.45(15) . . ?
C1 Rh1 C8' 158.4(5) . . ?
C5 Rh1 C8' 85.1(5) . . ?
C4 Rh1 C8' 100.5(4) . . ?
C9' Rh1 C8' 36.04(15) . . ?
C1 Rh1 Cl1 90.93(9) . . ?
C5 Rh1 Cl1 159.4(4) . . ?
C4 Rh1 Cl1 161.6(4) . . ?
C9 Rh1 Cl1 90.1(3) . . ?
C9' Rh1 Cl1 91.7(4) . . ?
C8 Rh1 Cl1 91.0(2) . . ?
C8' Rh1 Cl1 83.1(3) . . ?
N2 C1 N1 107.6(3) . . ?
N2 C1 Rh1 127.5(8) . . ?
N1 C1 Rh1 124.8(8) . . ?
C1 N1 C2 113.7(8) . . ?
C1 N1 C12 121.9(8) . . ?
C2 N1 C12 124.1(8) . . ?
C1 N2 C24 124.3(8) . . ?
C1 N2 C3 111.6(8) . . ?
C24 N2 C3 123.4(9) . . ?
N1 C2 C3 100.4(10) . . ?
N1 C2 C36 100.5(8) . . ?
C3 C2 C36 106.1(11) . . ?
N1 C2 H2 115.9 . . ?
C3 C2 H2 115.9 . . ?
C36 C2 H2 115.9 . . ?
C37 C3 N2 118.3(11) . . ?
C37 C3 C2 124.0(12) . . ?
N2 C3 C2 106.2(10) . . ?
C37 C3 H3 101.3 . . ?
N2 C3 H3 101.3 . . ?
C2 C3 H3 101.3 . . ?
C5 C4 C11 121.7(14) . . ?
C5 C4 Rh1 70.6(8) . . ?
C11 C4 Rh1 114.7(8) . . ?
C5 C4 H4 119.2 . . ?
C11 C4 H4 119.2 . . ?
Rh1 C4 H4 84.9 . . ?
C4 C5 C6 128.3(14) . . ?
C4 C5 Rh1 71.1(7) . . ?
C6 C5 Rh1 109.5(7) . . ?
C4 C5 H5 115.8 . . ?
C6 C5 H5 115.8 . . ?
Rh1 C5 H5 89.3 . . ?
C7' C6 C5 118.0(9) . . ?
C5 C6 C7 112.0(9) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 114.4(8) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 126.0(10) . . ?
C9 C8 Rh1 69.9(5) . . ?
C7 C8 Rh1 109.4(6) . . ?
C9 C8 H8 117.0 . . ?
C7 C8 H8 117.0 . . ?
Rh1 C8 H8 90.7 . . ?
C8 C9 C10 131.3(10) . . ?
C8 C9 Rh1 73.7(5) . . ?
C10 C9 Rh1 111.1(7) . . ?
C8 C9 H9 114.4 . . ?
C10 C9 H9 114.4 . . ?
Rh1 C9 H9 84.5 . . ?
C9 C10 C11 106.0(9) . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C8' C7' C6 115.6(9) . . ?
C8' C7' H7'1 108.4 . . ?
C6 C7' H7'1 108.4 . . ?
C8' C7' H7'2 108.4 . . ?
C6 C7' H7'2 108.4 . . ?
H7'1 C7' H7'2 107.4 . . ?
C9' C8' C7' 118.7(12) . . ?
C9' C8' Rh1 70.3(9) . . ?
C7' C8' Rh1 104.9(7) . . ?
C9' C8' H8' 120.6 . . ?
C7' C8' H8' 120.6 . . ?
Rh1 C8' H8' 94.5 . . ?
C8' C9' C10' 133.8(15) . . ?
C8' C9' Rh1 73.6(9) . . ?
C10' C9' Rh1 110.6(10) . . ?
C8' C9' H9' 113.1 . . ?
C10' C9' H9' 113.1 . . ?
Rh1 C9' H9' 84.9 . . ?
C9' C10' C11 116.0(13) . . ?
C9' C10' H10C 108.3 . . ?
C11 C10' H10C 108.3 . . ?
C9' C10' H10D 108.3 . . ?
C11 C10' H10D 108.3 . . ?
H10C C10' H10D 107.4 . . ?
C4 C11 C10 112.8(10) . . ?
C4 C11 C10' 113.2(12) . . ?
C4 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C4 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 125.2(10) . . ?
C13 C12 N1 118.2(8) . . ?
C17 C12 N1 116.5(8) . . ?
C12 C13 C14 114.8(9) . . ?
C12 C13 C18 128.9(9) . . ?
C14 C13 C18 116.2(10) . . ?
C15 C14 C13 119.2(10) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 122.1(11) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 118.8(10) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
C19 C18 C23 115.2(9) . . ?
C19 C18 C13 121.5(9) . . ?
C23 C18 C13 123.2(10) . . ?
C18 C19 C20 122.8(11) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C21 C20 C19 117.7(11) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 122.1(9) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 117.7(12) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C18 124.4(12) . . ?
C22 C23 H23 117.8 . . ?
C18 C23 H23 117.8 . . ?
N2 C24 C29 120.2(8) . . ?
N2 C24 C25 124.9(8) . . ?
C29 C24 C25 114.8(9) . . ?
C26 C25 C24 120.4(8) . . ?
C26 C25 C30 118.5(9) . . ?
C24 C25 C30 121.1(10) . . ?
C25 C26 C27 123.6(10) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 117.7(11) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 119.5(10) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C24 123.8(10) . . ?
C28 C29 H29 118.1 . . ?
C24 C29 H29 118.1 . . ?
C35 C30 C31 120.1(10) . . ?
C35 C30 C25 115.7(10) . . ?
C31 C30 C25 124.2(10) . . ?
C32 C31 C30 117.8(11) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 124.9(13) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C34 C33 C32 115.8(12) . . ?
C34 C33 H33 122.1 . . ?
C32 C33 H33 122.1 . . ?
C33 C34 C35 122.3(14) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C30 118.9(12) . . ?
C34 C35 H35 120.6 . . ?
C30 C35 H35 120.6 . . ?
C2 C36 H36A 109.5 . . ?
C2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.105

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Rh-24
_database_code_depnum_ccdc_archive 'CCDC 1483954'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H42 Cl N2 Rh, 1/2(C H2 Cl2)'
_chemical_formula_sum            'C47.50 H43 Cl2 N2 Rh'
_chemical_formula_weight         815.65

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

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

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

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

_cell_length_a                   11.6821(3)
_cell_length_b                   16.0026(6)
_cell_length_c                   22.6928(9)
_cell_angle_alpha                93.2790(19)
_cell_angle_beta                 103.210(3)
_cell_angle_gamma                91.676(2)
_cell_volume                     4119.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    44260
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44260
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             16768
_reflns_number_gt                10101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST(Nardelli, 1995), PLATON(Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+0.2029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16768
_refine_ls_number_parameters     941
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1A Rh 0.22841(3) -0.16460(3) 0.20814(2) 0.05049(13) Uani 1 1 d . . . . .
Cl1A Cl 0.39500(11) -0.24558(10) 0.25111(6) 0.0669(4) Uani 1 1 d . . . . .
C1A C 0.2518(3) -0.1921(3) 0.12389(19) 0.0391(10) Uani 1 1 d . . . . .
N1A N 0.3185(3) -0.1446(2) 0.09585(16) 0.0412(8) Uani 1 1 d . . . . .
N2A N 0.2092(3) -0.2591(2) 0.08526(16) 0.0405(8) Uani 1 1 d . . . . .
C2A C 0.3467(3) -0.1905(3) 0.0425(2) 0.0416(10) Uani 1 1 d . . . . .
H2A H 0.3420 -0.1527 0.0097 0.050 Uiso 1 1 calc R U . . .
C3A C 0.2417(3) -0.2555(3) 0.02576(19) 0.0407(10) Uani 1 1 d . . . . .
H3A H 0.1772 -0.2306 -0.0024 0.049 Uiso 1 1 calc R U . . .
C4A C 0.1214(5) -0.0646(4) 0.1794(3) 0.0684(15) Uani 1 1 d . . . . .
H4A H 0.1638 -0.0585 0.1497 0.082 Uiso 1 1 calc R U . . .
C5A C 0.0518(4) -0.1374(4) 0.1752(2) 0.0643(14) Uani 1 1 d . . . . .
H5A H 0.0491 -0.1749 0.1420 0.077 Uiso 1 1 calc R U . . .
C6A C -0.0199(6) -0.1614(6) 0.2196(3) 0.107(3) Uani 1 1 d . . . . .
H6A1 H -0.0866 -0.1256 0.2147 0.129 Uiso 1 1 calc R U . . .
H6A2 H -0.0510 -0.2184 0.2082 0.129 Uiso 1 1 calc R U . . .
C7A C 0.0388(6) -0.1568(6) 0.2832(3) 0.113(3) Uani 1 1 d . . . . .
H7A1 H 0.0072 -0.2019 0.3024 0.136 Uiso 1 1 calc R U . . .
H7A2 H 0.0211 -0.1043 0.3020 0.136 Uiso 1 1 calc R U . . .
C8A C 0.1707(6) -0.1627(5) 0.2948(3) 0.087(2) Uani 1 1 d . . . . .
H8A H 0.2015 -0.2153 0.3008 0.105 Uiso 1 1 calc R U . . .
C9A C 0.2459(7) -0.0979(6) 0.2972(3) 0.093(2) Uani 1 1 d . . . . .
H9A H 0.3255 -0.1092 0.3065 0.112 Uiso 1 1 calc R U . . .
C10A C 0.2164(10) -0.0080(6) 0.2864(4) 0.138(3) Uani 1 1 d . . . . .
H10A H 0.1832 0.0141 0.3192 0.166 Uiso 1 1 calc R U . . .
H10B H 0.2891 0.0241 0.2883 0.166 Uiso 1 1 calc R U . . .
C11A C 0.1342(8) 0.0062(5) 0.2286(4) 0.113(3) Uani 1 1 d . . . . .
H11A H 0.1601 0.0570 0.2132 0.136 Uiso 1 1 calc R U . . .
H11B H 0.0572 0.0156 0.2365 0.136 Uiso 1 1 calc R U . . .
C12A C 0.3728(4) -0.0637(3) 0.1194(2) 0.0477(11) Uani 1 1 d . . . . .
C13A C 0.3577(4) 0.0035(3) 0.0821(2) 0.0517(12) Uani 1 1 d . . . . .
C14A C 0.4127(5) 0.0815(4) 0.1076(3) 0.0745(16) Uani 1 1 d . . . . .
H14A H 0.4055 0.1274 0.0838 0.089 Uiso 1 1 calc R U . . .
C15A C 0.4767(6) 0.0909(4) 0.1670(3) 0.0862(19) Uani 1 1 d . . . . .
H15A H 0.5104 0.1431 0.1831 0.103 Uiso 1 1 calc R U . . .
C16A C 0.4906(5) 0.0236(4) 0.2021(3) 0.0815(18) Uani 1 1 d . . . . .
H16A H 0.5339 0.0300 0.2421 0.098 Uiso 1 1 calc R U . . .
C17A C 0.4403(4) -0.0540(4) 0.1781(2) 0.0641(14) Uani 1 1 d . . . . .
H17A H 0.4520 -0.1000 0.2017 0.077 Uiso 1 1 calc R U . . .
C18A C 0.2919(4) 0.0001(3) 0.0180(2) 0.0485(11) Uani 1 1 d . . . . .
C19A C 0.3439(5) 0.0326(3) -0.0256(3) 0.0652(14) Uani 1 1 d . . . . .
H19A H 0.4209 0.0546 -0.0142 0.078 Uiso 1 1 calc R U . . .
C20A C 0.2839(6) 0.0328(4) -0.0851(3) 0.0748(16) Uani 1 1 d . . . . .
H20A H 0.3206 0.0552 -0.1133 0.090 Uiso 1 1 calc R U . . .
C21A C 0.1711(6) 0.0006(4) -0.1034(3) 0.0769(17) Uani 1 1 d . . . . .
H21A H 0.1311 -0.0001 -0.1439 0.092 Uiso 1 1 calc R U . . .
C22A C 0.1165(4) -0.0313(4) -0.0601(3) 0.0665(15) Uani 1 1 d . . . . .
H22A H 0.0390 -0.0521 -0.0718 0.080 Uiso 1 1 calc R U . . .
C23A C 0.1764(4) -0.0321(3) -0.0009(2) 0.0554(12) Uani 1 1 d . . . . .
H23A H 0.1393 -0.0544 0.0273 0.066 Uiso 1 1 calc R U . . .
C24A C 0.1312(4) -0.3239(3) 0.0981(2) 0.0435(10) Uani 1 1 d . . . . .
C25A C 0.0238(4) -0.3474(3) 0.0579(2) 0.0480(11) Uani 1 1 d . . . . .
C26A C -0.0408(4) -0.4143(3) 0.0746(3) 0.0647(15) Uani 1 1 d . . . . .
H26A H -0.1110 -0.4334 0.0481 0.078 Uiso 1 1 calc R U . . .
C27A C -0.0056(5) -0.4522(4) 0.1272(3) 0.0733(17) Uani 1 1 d . . . . .
H27A H -0.0520 -0.4953 0.1367 0.088 Uiso 1 1 calc R U . . .
C28A C 0.0981(5) -0.4267(4) 0.1661(3) 0.0752(17) Uani 1 1 d . . . . .
H28A H 0.1219 -0.4514 0.2028 0.090 Uiso 1 1 calc R U . . .
C29A C 0.1681(4) -0.3641(3) 0.1508(2) 0.0584(13) Uani 1 1 d . . . . .
H29A H 0.2409 -0.3490 0.1764 0.070 Uiso 1 1 calc R U . . .
C30A C -0.0290(3) -0.3072(3) 0.0005(2) 0.0506(12) Uani 1 1 d . . . . .
C31A C -0.0637(5) -0.3561(4) -0.0536(3) 0.0667(15) Uani 1 1 d . . . . .
H31A H -0.0472 -0.4126 -0.0543 0.080 Uiso 1 1 calc R U . . .
C32A C -0.1222(5) -0.3228(5) -0.1063(3) 0.0830(19) Uani 1 1 d . . . . .
H32A H -0.1444 -0.3567 -0.1420 0.100 Uiso 1 1 calc R U . . .
C33A C -0.1476(5) -0.2395(5) -0.1059(3) 0.0823(19) Uani 1 1 d . . . . .
H33A H -0.1871 -0.2166 -0.1413 0.099 Uiso 1 1 calc R U . . .
C34A C -0.1136(4) -0.1903(4) -0.0523(3) 0.0716(16) Uani 1 1 d . . . . .
H34A H -0.1306 -0.1338 -0.0516 0.086 Uiso 1 1 calc R U . . .
C35A C -0.0547(4) -0.2238(3) 0.0002(3) 0.0576(13) Uani 1 1 d . . . . .
H35A H -0.0321 -0.1897 0.0358 0.069 Uiso 1 1 calc R U . . .
C36A C 0.4683(4) -0.2261(3) 0.0576(2) 0.0459(11) Uani 1 1 d . . . . .
C37A C 0.5267(4) -0.2405(3) 0.0118(3) 0.0602(13) Uani 1 1 d . . . . .
H37A H 0.4911 -0.2282 -0.0275 0.072 Uiso 1 1 calc R U . . .
C38A C 0.6392(5) -0.2734(4) 0.0238(3) 0.0747(17) Uani 1 1 d . . . . .
H38A H 0.6774 -0.2838 -0.0074 0.090 Uiso 1 1 calc R U . . .
C39A C 0.6911(5) -0.2898(4) 0.0812(4) 0.084(2) Uani 1 1 d . . . . .
H39A H 0.7666 -0.3099 0.0895 0.101 Uiso 1 1 calc R U . . .
C40A C 0.6348(5) -0.2775(4) 0.1271(3) 0.0815(18) Uani 1 1 d . . . . .
H40A H 0.6710 -0.2905 0.1662 0.098 Uiso 1 1 calc R U . . .
C41A C 0.5219(4) -0.2449(3) 0.1153(2) 0.0576(13) Uani 1 1 d . . . . .
H41A H 0.4836 -0.2361 0.1467 0.069 Uiso 1 1 calc R U . . .
C42A C 0.2691(3) -0.3363(3) -0.00406(19) 0.0403(10) Uani 1 1 d . . . . .
C43A C 0.2592(4) -0.3389(4) -0.0664(2) 0.0585(13) Uani 1 1 d . . . . .
H43A H 0.2262 -0.2948 -0.0884 0.070 Uiso 1 1 calc R U . . .
C44A C 0.2980(5) -0.4068(4) -0.0960(3) 0.0710(16) Uani 1 1 d . . . . .
H44A H 0.2947 -0.4065 -0.1373 0.085 Uiso 1 1 calc R U . . .
C45A C 0.3409(5) -0.4737(4) -0.0650(3) 0.0696(16) Uani 1 1 d . . . . .
H45A H 0.3647 -0.5196 -0.0855 0.083 Uiso 1 1 calc R U . . .
C46A C 0.3492(4) -0.4740(3) -0.0036(3) 0.0615(14) Uani 1 1 d . . . . .
H46A H 0.3773 -0.5203 0.0174 0.074 Uiso 1 1 calc R U . . .
C47A C 0.3147(4) -0.4036(3) 0.0274(2) 0.0538(12) Uani 1 1 d . . . . .
H47A H 0.3227 -0.4026 0.0692 0.065 Uiso 1 1 calc R U . . .
Rh1B Rh 0.19311(3) -0.18652(2) -0.41097(2) 0.05127(13) Uani 1 1 d . . . . .
Cl1B Cl 0.36741(12) -0.10217(9) -0.36223(7) 0.0721(4) Uani 1 1 d . . . . .
C1B C 0.2741(4) -0.2908(3) -0.3822(2) 0.0440(10) Uani 1 1 d . . . . .
N1B N 0.3410(3) -0.3377(2) -0.41152(16) 0.0445(9) Uani 1 1 d . . . . .
N2B N 0.2761(3) -0.3265(2) -0.32859(17) 0.0453(9) Uani 1 1 d . . . . .
C2B C 0.4139(4) -0.3957(3) -0.3716(2) 0.0457(11) Uani 1 1 d . . . . .
H2B H 0.4144 -0.4499 -0.3940 0.055 Uiso 1 1 calc R U . . .
C3B C 0.3415(4) -0.4048(3) -0.3228(2) 0.0459(10) Uani 1 1 d . . . . .
H3B H 0.2855 -0.4529 -0.3349 0.055 Uiso 1 1 calc R U . . .
C4B C 0.0686(4) -0.2550(3) -0.4802(3) 0.0626(14) Uani 1 1 d . . . . .
H4B H 0.1245 -0.2951 -0.4802 0.075 Uiso 1 1 calc R U . . .
C5B C 0.0238(4) -0.2462(4) -0.4290(3) 0.0693(15) Uani 1 1 d . . . . .
H5B H 0.0518 -0.2804 -0.3976 0.083 Uiso 1 1 calc R U . . .
C6B C -0.0685(7) -0.1840(5) -0.4208(5) 0.121(3) Uani 1 1 d . . . . .
H6B1 H -0.1317 -0.1892 -0.4571 0.145 Uiso 1 1 calc R U . . .
H6B2 H -0.1014 -0.2007 -0.3875 0.145 Uiso 1 1 calc R U . . .
C7B C -0.0323(7) -0.0986(6) -0.4094(6) 0.153(4) Uani 1 1 d . . . . .
H7B1 H -0.0359 -0.0820 -0.3681 0.184 Uiso 1 1 calc R U . . .
H7B2 H -0.0890 -0.0666 -0.4361 0.184 Uiso 1 1 calc R U . . .
C8B C 0.0886(5) -0.0737(4) -0.4171(4) 0.0797(18) Uani 1 1 d . . . . .
H8B H 0.1417 -0.0498 -0.3829 0.096 Uiso 1 1 calc R U . . .
C9B C 0.1272(6) -0.0825(4) -0.4678(3) 0.0803(18) Uani 1 1 d . . . . .
H9B H 0.2047 -0.0656 -0.4662 0.096 Uiso 1 1 calc R U . . .
C10B C 0.0538(9) -0.1178(5) -0.5270(4) 0.126(3) Uani 1 1 d . . . . .
H10C H -0.0229 -0.0937 -0.5328 0.151 Uiso 1 1 calc R U . . .
H10D H 0.0895 -0.0992 -0.5589 0.151 Uiso 1 1 calc R U . . .
C11B C 0.0363(6) -0.2066(5) -0.5352(3) 0.095(2) Uani 1 1 d . . . . .
H11C H 0.0813 -0.2267 -0.5638 0.113 Uiso 1 1 calc R U . . .
H11D H -0.0461 -0.2194 -0.5539 0.113 Uiso 1 1 calc R U . . .
C12B C 0.3513(4) -0.3274(3) -0.4724(2) 0.0469(11) Uani 1 1 d . . . . .
C13B C 0.3274(4) -0.3956(3) -0.5149(2) 0.0517(12) Uani 1 1 d . . . . .
C14B C 0.3394(5) -0.3823(4) -0.5737(2) 0.0688(15) Uani 1 1 d . . . . .
H14B H 0.3256 -0.4272 -0.6026 0.083 Uiso 1 1 calc R U . . .
C15B C 0.3700(6) -0.3071(5) -0.5897(3) 0.0840(18) Uani 1 1 d . . . . .
H15B H 0.3757 -0.3004 -0.6294 0.101 Uiso 1 1 calc R U . . .
C16B C 0.3934(6) -0.2393(5) -0.5476(3) 0.0821(18) Uani 1 1 d . . . . .
H16B H 0.4145 -0.1870 -0.5587 0.099 Uiso 1 1 calc R U . . .
C17B C 0.3849(5) -0.2499(4) -0.4885(3) 0.0676(14) Uani 1 1 d . . . . .
H17B H 0.4019 -0.2049 -0.4596 0.081 Uiso 1 1 calc R U . . .
C18B C 0.2914(4) -0.4811(3) -0.5010(2) 0.0500(11) Uani 1 1 d . . . . .
C19B C 0.3508(5) -0.5498(4) -0.5170(2) 0.0646(14) Uani 1 1 d . . . . .
H19B H 0.4126 -0.5410 -0.5358 0.078 Uiso 1 1 calc R U . . .
C20B C 0.3214(6) -0.6300(4) -0.5059(3) 0.088(2) Uani 1 1 d . . . . .
H20B H 0.3623 -0.6750 -0.5171 0.106 Uiso 1 1 calc R U . . .
C21B C 0.2301(6) -0.6425(4) -0.4778(4) 0.094(2) Uani 1 1 d . . . . .
H21B H 0.2093 -0.6964 -0.4696 0.113 Uiso 1 1 calc R U . . .
C22B C 0.1687(5) -0.5751(4) -0.4616(3) 0.0827(18) Uani 1 1 d . . . . .
H22B H 0.1075 -0.5839 -0.4424 0.099 Uiso 1 1 calc R U . . .
C23B C 0.1986(4) -0.4963(4) -0.4740(2) 0.0620(13) Uani 1 1 d . . . . .
H23B H 0.1557 -0.4516 -0.4640 0.074 Uiso 1 1 calc R U . . .
C24B C 0.2134(4) -0.2951(3) -0.2849(2) 0.0476(11) Uani 1 1 d . . . . .
C25B C 0.1326(4) -0.3477(3) -0.2649(2) 0.0513(12) Uani 1 1 d . . . . .
C26B C 0.0806(5) -0.3124(4) -0.2197(2) 0.0662(15) Uani 1 1 d . . . . .
H26B H 0.0303 -0.3460 -0.2038 0.079 Uiso 1 1 calc R U . . .
C27B C 0.1015(5) -0.2299(4) -0.1981(3) 0.0774(17) Uani 1 1 d . . . . .
H27B H 0.0638 -0.2080 -0.1691 0.093 Uiso 1 1 calc R U . . .
C28B C 0.1800(6) -0.1792(4) -0.2202(3) 0.0770(17) Uani 1 1 d . . . . .
H28B H 0.1941 -0.1232 -0.2063 0.092 Uiso 1 1 calc R U . . .
C29B C 0.2360(4) -0.2128(3) -0.2625(2) 0.0577(13) Uani 1 1 d . . . . .
H29B H 0.2898 -0.1796 -0.2763 0.069 Uiso 1 1 calc R U . . .
C30B C 0.0962(4) -0.4353(3) -0.2886(2) 0.0538(12) Uani 1 1 d . . . . .
C31B C 0.1365(5) -0.5035(4) -0.2555(3) 0.0846(19) Uani 1 1 d . . . . .
H31B H 0.1918 -0.4945 -0.2189 0.101 Uiso 1 1 calc R U . . .
C32B C 0.0960(7) -0.5837(5) -0.2760(3) 0.099(2) Uani 1 1 d . . . . .
H32B H 0.1266 -0.6286 -0.2541 0.119 Uiso 1 1 calc R U . . .
C33B C 0.0090(6) -0.5982(5) -0.3294(3) 0.093(2) Uani 1 1 d . . . . .
H33B H -0.0233 -0.6519 -0.3420 0.111 Uiso 1 1 calc R U . . .
C34B C -0.0269(5) -0.5325(5) -0.3621(3) 0.089(2) Uani 1 1 d . . . . .
H34B H -0.0808 -0.5418 -0.3991 0.107 Uiso 1 1 calc R U . . .
C35B C 0.0137(5) -0.4520(4) -0.3423(3) 0.0745(17) Uani 1 1 d . . . . .
H35B H -0.0152 -0.4080 -0.3657 0.089 Uiso 1 1 calc R U . . .
C36B C 0.5390(4) -0.3606(3) -0.3481(2) 0.0516(12) Uani 1 1 d . . . . .
C37B C 0.6266(5) -0.4156(4) -0.3277(2) 0.0691(15) Uani 1 1 d . . . . .
H37B H 0.6089 -0.4729 -0.3304 0.083 Uiso 1 1 calc R U . . .
C38B C 0.7419(5) -0.3846(6) -0.3030(3) 0.097(2) Uani 1 1 d . . . . .
H38B H 0.8009 -0.4215 -0.2897 0.116 Uiso 1 1 calc R U . . .
C39B C 0.7684(6) -0.3007(7) -0.2984(4) 0.111(3) Uani 1 1 d . . . . .
H39B H 0.8451 -0.2808 -0.2812 0.133 Uiso 1 1 calc R U . . .
C40B C 0.6824(6) -0.2447(5) -0.3189(3) 0.099(2) Uani 1 1 d . . . . .
H40B H 0.7012 -0.1876 -0.3167 0.118 Uiso 1 1 calc R U . . .
C41B C 0.5679(5) -0.2752(4) -0.3428(3) 0.0697(15) Uani 1 1 d . . . . .
H41B H 0.5092 -0.2377 -0.3554 0.084 Uiso 1 1 calc R U . . .
C42B C 0.4175(4) -0.4164(3) -0.2606(2) 0.0521(12) Uani 1 1 d . . . . .
C43B C 0.4409(5) -0.4992(4) -0.2440(3) 0.0787(18) Uani 1 1 d . . . . .
H43B H 0.4008 -0.5445 -0.2682 0.094 Uiso 1 1 calc R U . . .
C44B C 0.5232(6) -0.5120(6) -0.1920(4) 0.099(3) Uani 1 1 d . . . . .
H44B H 0.5410 -0.5664 -0.1818 0.119 Uiso 1 1 calc R U . . .
C45B C 0.5798(6) -0.4447(7) -0.1547(3) 0.100(3) Uani 1 1 d . . . . .
H45B H 0.6350 -0.4540 -0.1194 0.120 Uiso 1 1 calc R U . . .
C46B C 0.5554(5) -0.3662(5) -0.1693(3) 0.086(2) Uani 1 1 d . . . . .
H46B H 0.5936 -0.3214 -0.1438 0.103 Uiso 1 1 calc R U . . .
C47B C 0.4735(4) -0.3508(4) -0.2224(2) 0.0619(14) Uani 1 1 d . . . . .
H47B H 0.4569 -0.2960 -0.2318 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3489(8) 0.1215(6) 0.6636(3) 0.169(5) Uani 1 1 d D . . . .
H1A H 0.3634 0.0624 0.6585 0.203 Uiso 1 1 calc R U . . .
H1B H 0.4231 0.1493 0.6846 0.203 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3132(5) 0.1572(5) 0.5955(3) 0.373(5) Uani 1 1 d D . . . .
Cl2 Cl 0.2582(4) 0.1305(7) 0.7084(4) 0.49971(7) Uani 1 1 d 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
Rh1A C1A 2.018(4) . ?
Rh1A C5A 2.095(5) . ?
Rh1A C4A 2.100(5) . ?
Rh1A C9A 2.195(6) . ?
Rh1A C8A 2.220(6) . ?
Rh1A Cl1A 2.4170(13) . ?
C1A N2A 1.352(5) . ?
C1A N1A 1.355(5) . ?
N1A C12A 1.443(6) . ?
N1A C2A 1.485(5) . ?
N2A C24A 1.447(5) . ?
N2A C3A 1.487(5) . ?
C2A C36A 1.518(6) . ?
C2A C3A 1.548(6) . ?
C2A H2A 0.9800 . ?
C3A C42A 1.502(6) . ?
C3A H3A 0.9800 . ?
C4A C5A 1.387(8) . ?
C4A C11A 1.524(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.508(8) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.447(10) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.510(9) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.330(10) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.510(12) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.472(12) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C17A 1.381(7) . ?
C12A C13A 1.397(7) . ?
C13A C14A 1.417(7) . ?
C13A C18A 1.480(7) . ?
C14A C15A 1.381(9) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.367(9) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.386(8) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.389(7) . ?
C18A C23A 1.393(6) . ?
C19A C20A 1.373(8) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.364(9) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.397(8) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.368(7) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C24A C29A 1.377(7) . ?
C24A C25A 1.400(6) . ?
C25A C26A 1.410(7) . ?
C25A C30A 1.499(7) . ?
C26A C27A 1.354(8) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.361(8) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.383(7) . ?
C28A H28A 0.9300 . ?
C29A H29A 0.9300 . ?
C30A C35A 1.378(7) . ?
C30A C31A 1.387(7) . ?
C31A C32A 1.379(9) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.374(9) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.382(9) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.379(8) . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9300 . ?
C36A C41A 1.371(7) . ?
C36A C37A 1.380(7) . ?
C37A C38A 1.404(8) . ?
C37A H37A 0.9300 . ?
C38A C39A 1.348(9) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.362(9) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.406(7) . ?
C40A H40A 0.9300 . ?
C41A H41A 0.9300 . ?
C42A C47A 1.379(6) . ?
C42A C43A 1.391(6) . ?
C43A C44A 1.385(8) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.361(9) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.375(8) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.411(7) . ?
C46A H46A 0.9300 . ?
C47A H47A 0.9300 . ?
Rh1B C1B 2.010(5) . ?
Rh1B C4B 2.109(5) . ?
Rh1B C5B 2.113(5) . ?
Rh1B C8B 2.202(6) . ?
Rh1B C9B 2.212(6) . ?
Rh1B Cl1B 2.4147(13) . ?
C1B N1B 1.352(6) . ?
C1B N2B 1.370(6) . ?
N1B C12B 1.432(6) . ?
N1B C2B 1.483(5) . ?
N2B C24B 1.439(6) . ?
N2B C3B 1.482(6) . ?
C2B C36B 1.515(6) . ?
C2B C3B 1.550(6) . ?
C2B H2B 0.9800 . ?
C3B C42B 1.511(6) . ?
C3B H3B 0.9800 . ?
C4B C5B 1.379(8) . ?
C4B C11B 1.489(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.525(9) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.409(11) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B C8B 1.508(10) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.329(9) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.489(10) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.425(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C17B 1.382(7) . ?
C12B C13B 1.392(7) . ?
C13B C14B 1.401(7) . ?
C13B C18B 1.492(7) . ?
C14B C15B 1.339(9) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.382(9) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.387(8) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C18B C23B 1.385(7) . ?
C18B C19B 1.391(7) . ?
C19B C20B 1.371(8) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.378(10) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.389(9) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.361(8) . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C24B C29B 1.379(7) . ?
C24B C25B 1.414(7) . ?
C25B C26B 1.407(7) . ?
C25B C30B 1.486(7) . ?
C26B C27B 1.376(9) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.400(9) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.375(8) . ?
C28B H28B 0.9300 . ?
C29B H29B 0.9300 . ?
C30B C35B 1.377(7) . ?
C30B C31B 1.392(8) . ?
C31B C32B 1.373(9) . ?
C31B H31B 0.9300 . ?
C32B C33B 1.395(9) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.344(10) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.372(9) . ?
C34B H34B 0.9300 . ?
C35B H35B 0.9300 . ?
C36B C37B 1.385(7) . ?
C36B C41B 1.390(8) . ?
C37B C38B 1.400(9) . ?
C37B H37B 0.9300 . ?
C38B C39B 1.361(11) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.384(11) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.386(8) . ?
C40B H40B 0.9300 . ?
C41B H41B 0.9300 . ?
C42B C47B 1.371(7) . ?
C42B C43B 1.415(8) . ?
C43B C44B 1.371(9) . ?
C43B H43B 0.9300 . ?
C44B C45B 1.383(11) . ?
C44B H44B 0.9300 . ?
C45B C46B 1.340(10) . ?
C45B H45B 0.9300 . ?
C46B C47B 1.395(8) . ?
C46B H46B 0.9300 . ?
C47B H47B 0.9300 . ?
C1 Cl2 1.632(7) . ?
C1 Cl1 1.646(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
C1A Rh1A C5A 92.48(18) . . ?
C1A Rh1A C4A 92.4(2) . . ?
C5A Rh1A C4A 38.6(2) . . ?
C1A Rh1A C9A 159.6(3) . . ?
C5A Rh1A C9A 95.3(3) . . ?
C4A Rh1A C9A 82.2(3) . . ?
C1A Rh1A C8A 165.3(3) . . ?
C5A Rh1A C8A 81.2(2) . . ?
C4A Rh1A C8A 90.9(2) . . ?
C9A Rh1A C8A 35.1(3) . . ?
C1A Rh1A Cl1A 90.65(11) . . ?
C5A Rh1A Cl1A 158.09(18) . . ?
C4A Rh1A Cl1A 162.80(17) . . ?
C9A Rh1A Cl1A 89.1(2) . . ?
C8A Rh1A Cl1A 90.43(17) . . ?
N2A C1A N1A 106.7(4) . . ?
N2A C1A Rh1A 128.9(3) . . ?
N1A C1A Rh1A 124.4(3) . . ?
C1A N1A C12A 124.7(4) . . ?
C1A N1A C2A 112.4(3) . . ?
C12A N1A C2A 122.2(3) . . ?
C1A N2A C24A 123.6(4) . . ?
C1A N2A C3A 113.1(3) . . ?
C24A N2A C3A 123.1(3) . . ?
N1A C2A C36A 112.1(4) . . ?
N1A C2A C3A 100.2(3) . . ?
C36A C2A C3A 116.0(4) . . ?
N1A C2A H2A 109.4 . . ?
C36A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
N2A C3A C42A 117.6(4) . . ?
N2A C3A C2A 100.5(3) . . ?
C42A C3A C2A 113.9(3) . . ?
N2A C3A H3A 108.1 . . ?
C42A C3A H3A 108.1 . . ?
C2A C3A H3A 108.1 . . ?
C5A C4A C11A 125.4(6) . . ?
C5A C4A Rh1A 70.5(3) . . ?
C11A C4A Rh1A 112.3(5) . . ?
C5A C4A H4A 117.3 . . ?
C11A C4A H4A 117.3 . . ?
Rh1A C4A H4A 87.2 . . ?
C4A C5A C6A 126.0(6) . . ?
C4A C5A Rh1A 70.9(3) . . ?
C6A C5A Rh1A 110.1(4) . . ?
C4A C5A H5A 117.0 . . ?
C6A C5A H5A 117.0 . . ?
Rh1A C5A H5A 88.9 . . ?
C7A C6A C5A 117.5(6) . . ?
C7A C6A H6A1 107.9 . . ?
C5A C6A H6A1 107.9 . . ?
C7A C6A H6A2 107.9 . . ?
C5A C6A H6A2 107.9 . . ?
H6A1 C6A H6A2 107.2 . . ?
C6A C7A C8A 114.0(6) . . ?
C6A C7A H7A1 108.8 . . ?
C8A C7A H7A1 108.8 . . ?
C6A C7A H7A2 108.8 . . ?
C8A C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
C9A C8A C7A 124.6(7) . . ?
C9A C8A Rh1A 71.4(4) . . ?
C7A C8A Rh1A 110.4(4) . . ?
C9A C8A H8A 117.7 . . ?
C7A C8A H8A 117.7 . . ?
Rh1A C8A H8A 88.2 . . ?
C8A C9A C10A 127.1(8) . . ?
C8A C9A Rh1A 73.5(4) . . ?
C10A C9A Rh1A 107.4(5) . . ?
C8A C9A H9A 116.4 . . ?
C10A C9A H9A 116.4 . . ?
Rh1A C9A H9A 89.1 . . ?
C11A C10A C9A 116.1(7) . . ?
C11A C10A H10A 108.3 . . ?
C9A C10A H10A 108.3 . . ?
C11A C10A H10B 108.3 . . ?
C9A C10A H10B 108.3 . . ?
H10A C10A H10B 107.4 . . ?
C10A C11A C4A 115.3(7) . . ?
C10A C11A H11A 108.4 . . ?
C4A C11A H11A 108.4 . . ?
C10A C11A H11B 108.4 . . ?
C4A C11A H11B 108.4 . . ?
H11A C11A H11B 107.5 . . ?
C17A C12A C13A 121.0(4) . . ?
C17A C12A N1A 119.7(4) . . ?
C13A C12A N1A 119.3(4) . . ?
C12A C13A C14A 117.0(5) . . ?
C12A C13A C18A 126.0(4) . . ?
C14A C13A C18A 117.0(5) . . ?
C15A C14A C13A 121.4(6) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C16A C15A C14A 120.1(6) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0(6) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C12A C17A C16A 120.5(6) . . ?
C12A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C19A C18A C23A 117.6(5) . . ?
C19A C18A C13A 119.9(4) . . ?
C23A C18A C13A 122.4(5) . . ?
C20A C19A C18A 121.3(5) . . ?
C20A C19A H19A 119.3 . . ?
C18A C19A H19A 119.3 . . ?
C21A C20A C19A 120.8(5) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C20A C21A C22A 118.8(6) . . ?
C20A C21A H21A 120.6 . . ?
C22A C21A H21A 120.6 . . ?
C23A C22A C21A 120.5(5) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C22A C23A C18A 120.9(5) . . ?
C22A C23A H23A 119.5 . . ?
C18A C23A H23A 119.5 . . ?
C29A C24A C25A 120.7(4) . . ?
C29A C24A N2A 117.6(4) . . ?
C25A C24A N2A 121.7(4) . . ?
C24A C25A C26A 115.9(5) . . ?
C24A C25A C30A 126.3(4) . . ?
C26A C25A C30A 117.8(4) . . ?
C27A C26A C25A 123.2(5) . . ?
C27A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
C26A C27A C28A 119.6(5) . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A C29A 119.8(6) . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A H28A 120.1 . . ?
C24A C29A C28A 120.8(5) . . ?
C24A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
C35A C30A C31A 118.0(5) . . ?
C35A C30A C25A 121.9(4) . . ?
C31A C30A C25A 119.8(5) . . ?
C32A C31A C30A 121.5(6) . . ?
C32A C31A H31A 119.2 . . ?
C30A C31A H31A 119.2 . . ?
C33A C32A C31A 119.9(6) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 119.1(6) . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A H33A 120.5 . . ?
C35A C34A C33A 120.7(6) . . ?
C35A C34A H34A 119.6 . . ?
C33A C34A H34A 119.6 . . ?
C30A C35A C34A 120.7(5) . . ?
C30A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
C41A C36A C37A 118.8(4) . . ?
C41A C36A C2A 122.1(4) . . ?
C37A C36A C2A 119.1(5) . . ?
C36A C37A C38A 120.9(6) . . ?
C36A C37A H37A 119.5 . . ?
C38A C37A H37A 119.5 . . ?
C39A C38A C37A 119.2(6) . . ?
C39A C38A H38A 120.4 . . ?
C37A C38A H38A 120.4 . . ?
C38A C39A C40A 121.1(5) . . ?
C38A C39A H39A 119.4 . . ?
C40A C39A H39A 119.4 . . ?
C39A C40A C41A 119.9(6) . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C36A C41A C40A 120.0(5) . . ?
C36A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C47A C42A C43A 118.8(4) . . ?
C47A C42A C3A 123.8(4) . . ?
C43A C42A C3A 117.0(4) . . ?
C44A C43A C42A 120.5(5) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C45A C44A C43A 120.5(5) . . ?
C45A C44A H44A 119.8 . . ?
C43A C44A H44A 119.8 . . ?
C44A C45A C46A 120.4(5) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C45A C46A C47A 119.5(5) . . ?
C45A C46A H46A 120.3 . . ?
C47A C46A H46A 120.3 . . ?
C42A C47A C46A 120.2(5) . . ?
C42A C47A H47A 119.9 . . ?
C46A C47A H47A 119.9 . . ?
C1B Rh1B C4B 92.26(19) . . ?
C1B Rh1B C5B 93.2(2) . . ?
C4B Rh1B C5B 38.1(2) . . ?
C1B Rh1B C8B 163.2(2) . . ?
C4B Rh1B C8B 93.4(2) . . ?
C5B Rh1B C8B 81.7(2) . . ?
C1B Rh1B C9B 161.8(2) . . ?
C4B Rh1B C9B 81.0(2) . . ?
C5B Rh1B C9B 91.8(2) . . ?
C8B Rh1B C9B 35.0(2) . . ?
C1B Rh1B Cl1B 90.35(12) . . ?
C4B Rh1B Cl1B 159.38(17) . . ?
C5B Rh1B Cl1B 161.96(19) . . ?
C8B Rh1B Cl1B 89.91(17) . . ?
C9B Rh1B Cl1B 90.30(17) . . ?
N1B C1B N2B 106.7(4) . . ?
N1B C1B Rh1B 126.3(3) . . ?
N2B C1B Rh1B 127.0(3) . . ?
C1B N1B C12B 124.6(4) . . ?
C1B N1B C2B 112.6(4) . . ?
C12B N1B C2B 122.5(4) . . ?
C1B N2B C24B 123.4(4) . . ?
C1B N2B C3B 112.8(4) . . ?
C24B N2B C3B 123.6(4) . . ?
N1B C2B C36B 111.5(4) . . ?
N1B C2B C3B 100.6(3) . . ?
C36B C2B C3B 115.4(4) . . ?
N1B C2B H2B 109.7 . . ?
C36B C2B H2B 109.7 . . ?
C3B C2B H2B 109.7 . . ?
N2B C3B C42B 115.4(4) . . ?
N2B C3B C2B 100.9(3) . . ?
C42B C3B C2B 112.9(3) . . ?
N2B C3B H3B 109.1 . . ?
C42B C3B H3B 109.1 . . ?
C2B C3B H3B 109.1 . . ?
C5B C4B C11B 126.5(6) . . ?
C5B C4B Rh1B 71.1(3) . . ?
C11B C4B Rh1B 111.0(4) . . ?
C5B C4B H4B 116.7 . . ?
C11B C4B H4B 116.7 . . ?
Rh1B C4B H4B 87.8 . . ?
C4B C5B C6B 124.2(6) . . ?
C4B C5B Rh1B 70.8(3) . . ?
C6B C5B Rh1B 110.9(4) . . ?
C4B C5B H5B 117.9 . . ?
C6B C5B H5B 117.9 . . ?
Rh1B C5B H5B 88.3 . . ?
C7B C6B C5B 117.7(6) . . ?
C7B C6B H6B1 107.9 . . ?
C5B C6B H6B1 107.9 . . ?
C7B C6B H6B2 107.9 . . ?
C5B C6B H6B2 107.9 . . ?
H6B1 C6B H6B2 107.2 . . ?
C6B C7B C8B 117.4(6) . . ?
C6B C7B H7B1 108.0 . . ?
C8B C7B H7B1 108.0 . . ?
C6B C7B H7B2 108.0 . . ?
C8B C7B H7B2 108.0 . . ?
H7B1 C7B H7B2 107.2 . . ?
C9B C8B C7B 126.6(8) . . ?
C9B C8B Rh1B 72.9(4) . . ?
C7B C8B Rh1B 107.9(5) . . ?
C9B C8B H8B 116.7 . . ?
C7B C8B H8B 116.7 . . ?
Rh1B C8B H8B 89.1 . . ?
C8B C9B C10B 124.1(7) . . ?
C8B C9B Rh1B 72.0(4) . . ?
C10B C9B Rh1B 109.1(4) . . ?
C8B C9B H9B 118.0 . . ?
C10B C9B H9B 118.0 . . ?
Rh1B C9B H9B 88.8 . . ?
C11B C10B C9B 117.4(6) . . ?
C11B C10B H10C 108.0 . . ?
C9B C10B H10C 108.0 . . ?
C11B C10B H10D 108.0 . . ?
C9B C10B H10D 108.0 . . ?
H10C C10B H10D 107.2 . . ?
C10B C11B C4B 117.1(6) . . ?
C10B C11B H11C 108.0 . . ?
C4B C11B H11C 108.0 . . ?
C10B C11B H11D 108.0 . . ?
C4B C11B H11D 108.0 . . ?
H11C C11B H11D 107.3 . . ?
C17B C12B C13B 120.6(5) . . ?
C17B C12B N1B 119.8(4) . . ?
C13B C12B N1B 119.6(4) . . ?
C12B C13B C14B 117.3(5) . . ?
C12B C13B C18B 123.8(4) . . ?
C14B C13B C18B 118.9(5) . . ?
C15B C14B C13B 122.2(6) . . ?
C15B C14B H14B 118.9 . . ?
C13B C14B H14B 118.9 . . ?
C14B C15B C16B 120.4(6) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C15B C16B C17B 119.3(6) . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B H16B 120.3 . . ?
C12B C17B C16B 120.1(6) . . ?
C12B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C23B C18B C19B 117.6(5) . . ?
C23B C18B C13B 123.0(4) . . ?
C19B C18B C13B 119.4(4) . . ?
C20B C19B C18B 122.2(5) . . ?
C20B C19B H19B 118.9 . . ?
C18B C19B H19B 118.9 . . ?
C19B C20B C21B 118.6(6) . . ?
C19B C20B H20B 120.7 . . ?
C21B C20B H20B 120.7 . . ?
C20B C21B C22B 120.5(6) . . ?
C20B C21B H21B 119.8 . . ?
C22B C21B H21B 119.8 . . ?
C23B C22B C21B 119.8(6) . . ?
C23B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
C22B C23B C18B 121.3(5) . . ?
C22B C23B H23B 119.3 . . ?
C18B C23B H23B 119.3 . . ?
C29B C24B C25B 121.3(4) . . ?
C29B C24B N2B 118.0(4) . . ?
C25B C24B N2B 120.7(4) . . ?
C26B C25B C24B 116.3(5) . . ?
C26B C25B C30B 118.0(5) . . ?
C24B C25B C30B 125.7(4) . . ?
C27B C26B C25B 122.4(5) . . ?
C27B C26B H26B 118.8 . . ?
C25B C26B H26B 118.8 . . ?
C26B C27B C28B 119.4(5) . . ?
C26B C27B H27B 120.3 . . ?
C28B C27B H27B 120.3 . . ?
C29B C28B C27B 119.5(6) . . ?
C29B C28B H28B 120.2 . . ?
C27B C28B H28B 120.2 . . ?
C28B C29B C24B 120.9(5) . . ?
C28B C29B H29B 119.5 . . ?
C24B C29B H29B 119.5 . . ?
C35B C30B C31B 117.1(5) . . ?
C35B C30B C25B 121.0(5) . . ?
C31B C30B C25B 121.7(5) . . ?
C32B C31B C30B 121.2(6) . . ?
C32B C31B H31B 119.4 . . ?
C30B C31B H31B 119.4 . . ?
C31B C32B C33B 120.3(7) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C34B C33B C32B 118.1(7) . . ?
C34B C33B H33B 120.9 . . ?
C32B C33B H33B 120.9 . . ?
C33B C34B C35B 122.0(6) . . ?
C33B C34B H34B 119.0 . . ?
C35B C34B H34B 119.0 . . ?
C34B C35B C30B 121.2(6) . . ?
C34B C35B H35B 119.4 . . ?
C30B C35B H35B 119.4 . . ?
C37B C36B C41B 118.8(5) . . ?
C37B C36B C2B 118.5(5) . . ?
C41B C36B C2B 122.6(4) . . ?
C36B C37B C38B 119.8(7) . . ?
C36B C37B H37B 120.1 . . ?
C38B C37B H37B 120.1 . . ?
C39B C38B C37B 120.5(6) . . ?
C39B C38B H38B 119.8 . . ?
C37B C38B H38B 119.8 . . ?
C38B C39B C40B 120.7(6) . . ?
C38B C39B H39B 119.6 . . ?
C40B C39B H39B 119.6 . . ?
C39B C40B C41B 118.9(7) . . ?
C39B C40B H40B 120.5 . . ?
C41B C40B H40B 120.5 . . ?
C40B C41B C36B 121.3(6) . . ?
C40B C41B H41B 119.4 . . ?
C36B C41B H41B 119.4 . . ?
C47B C42B C43B 118.9(5) . . ?
C47B C42B C3B 122.9(5) . . ?
C43B C42B C3B 117.9(5) . . ?
C44B C43B C42B 119.5(7) . . ?
C44B C43B H43B 120.2 . . ?
C42B C43B H43B 120.2 . . ?
C43B C44B C45B 120.4(7) . . ?
C43B C44B H44B 119.8 . . ?
C45B C44B H44B 119.8 . . ?
C46B C45B C44B 120.3(6) . . ?
C46B C45B H45B 119.8 . . ?
C44B C45B H45B 119.8 . . ?
C45B C46B C47B 120.8(7) . . ?
C45B C46B H46B 119.6 . . ?
C47B C46B H46B 119.6 . . ?
C42B C47B C46B 120.0(6) . . ?
C42B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
Cl2 C1 Cl1 119.5(7) . . ?
Cl2 C1 H1A 107.4 . . ?
Cl1 C1 H1A 107.4 . . ?
Cl2 C1 H1B 107.4 . . ?
Cl1 C1 H1B 107.4 . . ?
H1A C1 H1B 107.0 . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.117 0.988 0.722 7.2 1.0
2 0.346 0.341 0.656 36.0 0.2
3 0.257 0.611 0.292 12.6 3.1
4 0.500 0.000 0.500 155.6 33.6
5 0.350 0.851 0.898 8.1 2.4
6 0.654 0.658 0.344 35.9 0.3
7 0.650 0.149 0.102 8.2 2.5
8 0.743 0.389 0.708 12.6 3.1
9 0.883 0.012 0.278 7.2 1.2
_platon_squeeze_details          
; ?
;
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.105

_shelxl_version_number           2014/6

