# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1047853'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H62 Al N2 Rh Si, 0.5(C6 H14)'
_chemical_formula_sum            'C42 H69 Al N2 Rh Si'
_chemical_formula_weight         759.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.8994(3)
_cell_length_b                   20.7161(5)
_cell_length_c                   18.9857(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.160(2)
_cell_angle_gamma                90
_cell_volume                     4283.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4961
_cell_measurement_theta_min      2.7060
_cell_measurement_theta_max      28.1040

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            15384
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8589
_reflns_number_gt                6798
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_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)+(0.0316P)²+2.6923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8589
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Rh1 Rh 0.91692(2) 0.21493(2) 0.70252(2) 0.02164(7) Uani 1 1 d . . . . .
Al1 Al 0.92208(7) 0.14143(4) 0.60140(4) 0.02004(17) Uani 1 1 d . . . . .
Si1 Si 0.73452(7) 0.27237(4) 0.68078(4) 0.02738(18) Uani 1 1 d . . . . .
H1 H 1.050(2) 0.1001(12) 0.6155(13) 0.028(7) Uiso 1 1 d . . . . .
H2 H 0.918(3) 0.2411(14) 0.6285(15) 0.040(8) Uiso 1 1 d . . . . .
H3 H 0.816(2) 0.1657(13) 0.6848(14) 0.038(8) Uiso 1 1 d . . . . .
N1 N 0.93100(19) 0.16965(10) 0.50418(11) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.9369(2) 0.12237(14) 0.45632(14) 0.0291(6) Uani 1 1 d . . . . .
C2 C 0.8993(2) 0.05951(14) 0.46943(14) 0.0300(6) Uani 1 1 d . . . . .
H2A H 0.9279 0.0269 0.4390 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8235(2) 0.03971(13) 0.52308(14) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.79774(19) 0.07769(10) 0.57782(11) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.9846(3) 0.13684(16) 0.38429(16) 0.0450(8) Uani 1 1 d . . . . .
H4A H 0.9266 0.1652 0.3585 0.067 Uiso 1 1 calc R U . . .
H4B H 0.9935 0.0964 0.3581 0.067 Uiso 1 1 calc R U . . .
H4C H 1.0645 0.1583 0.3895 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7680(3) -0.02658(14) 0.51701(16) 0.0382(7) Uani 1 1 d . . . . .
H5A H 0.6808 -0.0229 0.5031 0.057 Uiso 1 1 calc R U . . .
H5B H 0.7766 -0.0486 0.5626 0.057 Uiso 1 1 calc R U . . .
H5C H 0.8105 -0.0514 0.4814 0.057 Uiso 1 1 calc R U . . .
C6 C 0.9517(2) 0.23537(13) 0.48107(13) 0.0254(6) Uani 1 1 d . . . . .
C7 C 0.8601(3) 0.26940(14) 0.44377(14) 0.0300(6) Uani 1 1 d . . . . .
C8 C 0.8832(3) 0.33334(15) 0.42612(15) 0.0366(7) Uani 1 1 d . . . . .
H8A H 0.8204 0.3570 0.4015 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9925(3) 0.36399(15) 0.44260(15) 0.0379(7) Uani 1 1 d . . . . .
C10 C 1.0828(3) 0.32796(14) 0.47754(15) 0.0349(7) Uani 1 1 d . . . . .
H10A H 1.1595 0.3479 0.4889 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0659(3) 0.26381(14) 0.49678(14) 0.0295(6) Uani 1 1 d . . . . .
C12 C 0.7402(3) 0.23872(17) 0.41941(16) 0.0407(8) Uani 1 1 d . . . . .
H12A H 0.7451 0.2255 0.3700 0.061 Uiso 1 1 calc R U . . .
H12B H 0.6734 0.2699 0.4238 0.061 Uiso 1 1 calc R U . . .
H12C H 0.7244 0.2008 0.4486 0.061 Uiso 1 1 calc R U . . .
C13 C 1.0152(4) 0.43302(16) 0.4219(2) 0.0634(11) Uani 1 1 d . . . . .
H13A H 1.0721 0.4531 0.4566 0.095 Uiso 1 1 calc R U . . .
H13B H 0.9373 0.4567 0.4203 0.095 Uiso 1 1 calc R U . . .
H13C H 1.0509 0.4342 0.3753 0.095 Uiso 1 1 calc R U . . .
C14 C 1.1693(3) 0.22590(17) 0.53077(18) 0.0461(9) Uani 1 1 d . . . . .
H14A H 1.1933 0.1912 0.4990 0.069 Uiso 1 1 calc R U . . .
H14B H 1.1426 0.2072 0.5751 0.069 Uiso 1 1 calc R U . . .
H14C H 1.2396 0.2545 0.5404 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6917(2) 0.06044(12) 0.61751(14) 0.0247(6) Uani 1 1 d . . . . .
C16 C 0.7072(2) 0.03109(13) 0.68348(14) 0.0269(6) Uani 1 1 d . . . . .
C17 C 0.6030(3) 0.01595(13) 0.72065(15) 0.0324(7) Uani 1 1 d . . . . .
H17A H 0.6129 -0.0041 0.7655 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4862(3) 0.02925(14) 0.69426(16) 0.0345(7) Uani 1 1 d . . . . .
C19 C 0.4733(3) 0.05777(14) 0.62835(16) 0.0337(7) Uani 1 1 d . . . . .
H19A H 0.3932 0.0673 0.6098 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5744(2) 0.07294(13) 0.58841(15) 0.0287(6) Uani 1 1 d . . . . .
C21 C 0.8323(3) 0.01493(15) 0.71395(16) 0.0379(7) Uani 1 1 d . . . . .
H21A H 0.8796 0.0547 0.7214 0.057 Uiso 1 1 calc R U . . .
H21B H 0.8748 -0.0132 0.6813 0.057 Uiso 1 1 calc R U . . .
H21C H 0.8244 -0.0073 0.7591 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3740(3) 0.01483(18) 0.7364(2) 0.0559(10) Uani 1 1 d . . . . .
H22A H 0.3930 -0.0200 0.7699 0.084 Uiso 1 1 calc R U . . .
H22B H 0.3061 0.0015 0.7043 0.084 Uiso 1 1 calc R U . . .
H22C H 0.3504 0.0536 0.7621 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5532(3) 0.10036(15) 0.51557(15) 0.0373(7) Uani 1 1 d . . . . .
H23A H 0.5390 0.0651 0.4819 0.056 Uiso 1 1 calc R U . . .
H23B H 0.6255 0.1251 0.5025 0.056 Uiso 1 1 calc R U . . .
H23C H 0.4813 0.1288 0.5149 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6514(3) 0.24661(16) 0.59689(15) 0.0352(7) Uani 1 1 d . . . . .
H24A H 0.7062 0.2543 0.5573 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6369 0.1995 0.5994 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5286(3) 0.27956(19) 0.5794(2) 0.0589(10) Uani 1 1 d . . . . .
H25A H 0.4919 0.2610 0.5361 0.088 Uiso 1 1 calc R U . . .
H25B H 0.5419 0.3259 0.5727 0.088 Uiso 1 1 calc R U . . .
H25C H 0.4732 0.2730 0.6182 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6216(3) 0.26026(17) 0.75277(16) 0.0431(8) Uani 1 1 d . . . . .
H26A H 0.6608 0.2741 0.7982 0.052 Uiso 1 1 calc R U . . .
H26B H 0.5498 0.2886 0.7431 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5761(3) 0.19106(19) 0.76053(19) 0.0530(9) Uani 1 1 d . . . . .
H27A H 0.5347 0.1772 0.7164 0.079 Uiso 1 1 calc R U . . .
H27B H 0.5183 0.1890 0.7988 0.079 Uiso 1 1 calc R U . . .
H27C H 0.6460 0.1626 0.7714 0.079 Uiso 1 1 calc R U . . .
C28 C 0.7571(3) 0.36242(14) 0.67278(17) 0.0416(8) Uani 1 1 d . . . . .
H28A H 0.6753 0.3832 0.6700 0.050 Uiso 1 1 calc R U . . .
H28B H 0.7999 0.3780 0.7165 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8291(4) 0.38516(17) 0.61008(19) 0.0603(10) Uani 1 1 d . . . . .
H29A H 0.7844 0.3734 0.5662 0.090 Uiso 1 1 calc R U . . .
H29B H 0.9101 0.3646 0.6115 0.090 Uiso 1 1 calc R U . . .
H29C H 0.8390 0.4321 0.6122 0.090 Uiso 1 1 calc R U . . .
C30 C 0.9695(3) 0.26799(18) 0.80414(18) 0.0490(9) Uani 1 1 d . . . . .
C31 C 1.0657(3) 0.27389(16) 0.7565(2) 0.0521(10) Uani 1 1 d . . . . .
C32 C 1.1161(3) 0.21114(16) 0.74626(15) 0.0359(7) Uani 1 1 d . . . . .
C33 C 1.0474(2) 0.16697(14) 0.78487(14) 0.0298(6) Uani 1 1 d . . . . .
C34 C 0.9552(3) 0.20160(17) 0.81955(15) 0.0389(8) Uani 1 1 d . . . . .
C35 C 0.9095(5) 0.3231(2) 0.8422(2) 0.104(2) Uani 1 1 d . . . . .
H35A H 0.9162 0.3628 0.8144 0.156 Uiso 1 1 calc R U . . .
H35B H 0.9508 0.3292 0.8885 0.156 Uiso 1 1 calc R U . . .
H35C H 0.8227 0.3131 0.8483 0.156 Uiso 1 1 calc R U . . .
C36 C 1.1201(5) 0.3358(2) 0.7299(3) 0.106(2) Uani 1 1 d . . . . .
H36A H 1.1494 0.3290 0.6824 0.159 Uiso 1 1 calc R U . . .
H36B H 1.1888 0.3490 0.7614 0.159 Uiso 1 1 calc R U . . .
H36C H 1.0572 0.3697 0.7288 0.159 Uiso 1 1 calc R U . . .
C37 C 1.2329(3) 0.1939(2) 0.71146(19) 0.0698(13) Uani 1 1 d . . . . .
H37A H 1.2184 0.1567 0.6803 0.105 Uiso 1 1 calc R U . . .
H37B H 1.2961 0.1829 0.7475 0.105 Uiso 1 1 calc R U . . .
H37C H 1.2605 0.2307 0.6838 0.105 Uiso 1 1 calc R U . . .
C38 C 1.0790(3) 0.09695(16) 0.79509(18) 0.0492(9) Uani 1 1 d . . . . .
H38A H 1.0118 0.0750 0.8182 0.074 Uiso 1 1 calc R U . . .
H38B H 1.1544 0.0932 0.8246 0.074 Uiso 1 1 calc R U . . .
H38C H 1.0916 0.0769 0.7492 0.074 Uiso 1 1 calc R U . . .
C39 C 0.8706(3) 0.1739(2) 0.87275(18) 0.0733(13) Uani 1 1 d . . . . .
H39A H 0.7984 0.2017 0.8762 0.110 Uiso 1 1 calc R U . . .
H39B H 0.9139 0.1712 0.9188 0.110 Uiso 1 1 calc R U . . .
H39C H 0.8444 0.1306 0.8578 0.110 Uiso 1 1 calc R U . . .
C43 C 0.4787(4) 0.4820(2) 0.5312(2) 0.0718(12) Uani 1 1 d . . . . .
H43A H 0.5145 0.4381 0.5301 0.086 Uiso 1 1 calc R U . . .
H43B H 0.5127 0.5036 0.5741 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3447(4) 0.4755(2) 0.5379(3) 0.0844(14) Uani 1 1 d . . . . .
H42A H 0.3108 0.4534 0.4952 0.101 Uiso 1 1 calc R U . . .
H42B H 0.3087 0.5193 0.5385 0.101 Uiso 1 1 calc R U . . .
C41 C 0.3024(4) 0.4397(2) 0.6010(3) 0.0910(15) Uani 1 1 d . . . . .
H41A H 0.3186 0.3935 0.5954 0.136 Uiso 1 1 calc R U . . .
H41B H 0.2142 0.4467 0.6057 0.136 Uiso 1 1 calc R U . . .
H41C H 0.3469 0.4557 0.6434 0.136 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 C31 2.247(3) . ?
Rh1 C34 2.262(3) . ?
Rh1 C30 2.275(3) . ?
Rh1 C32 2.297(3) . ?
Rh1 C33 2.299(3) . ?
Rh1 Si1 2.3402(8) . ?
Rh1 Al1 2.4527(8) . ?
Al1 N3 1.933(2) . ?
Al1 N1 1.942(2) . ?
Si1 C24 1.880(3) . ?
Si1 C28 1.889(3) . ?
Si1 C26 1.891(3) . ?
N1 C1 1.339(3) . ?
N1 C6 1.451(3) . ?
C1 C2 1.391(4) . ?
C1 C4 1.511(4) . ?
C2 C3 1.397(4) . ?
C3 N3 1.342(3) . ?
C3 C5 1.503(4) . ?
N3 C15 1.448(3) . ?
C6 C7 1.393(4) . ?
C6 C11 1.399(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.510(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.384(4) . ?
C9 C13 1.506(4) . ?
C10 C11 1.392(4) . ?
C11 C14 1.500(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.499(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.386(4) . ?
C18 C22 1.516(4) . ?
C19 C20 1.397(4) . ?
C20 C23 1.505(4) . ?
C24 C25 1.527(4) . ?
C26 C27 1.526(5) . ?
C28 C29 1.525(5) . ?
C30 C31 1.415(5) . ?
C30 C34 1.416(5) . ?
C30 C35 1.514(5) . ?
C31 C32 1.428(5) . ?
C31 C36 1.508(5) . ?
C32 C33 1.406(4) . ?
C32 C37 1.499(5) . ?
C33 C34 1.417(4) . ?
C33 C38 1.502(4) . ?
C34 C39 1.507(5) . ?
C43 C42 1.477(5) . ?
C43 C43 1.489(8) 3_666 ?
C42 C41 1.496(6) . ?

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
C31 Rh1 C34 60.98(13) . . ?
C31 Rh1 C30 36.46(14) . . ?
C34 Rh1 C30 36.37(12) . . ?
C31 Rh1 C32 36.60(12) . . ?
C34 Rh1 C32 60.26(11) . . ?
C30 Rh1 C32 60.34(12) . . ?
C31 Rh1 C33 60.48(11) . . ?
C34 Rh1 C33 36.19(10) . . ?
C30 Rh1 C33 60.16(11) . . ?
C32 Rh1 C33 35.64(10) . . ?
C31 Rh1 Si1 113.45(10) . . ?
C34 Rh1 Si1 111.05(8) . . ?
C30 Rh1 Si1 95.12(9) . . ?
C32 Rh1 Si1 150.05(9) . . ?
C33 Rh1 Si1 147.06(7) . . ?
C31 Rh1 Al1 131.09(12) . . ?
C34 Rh1 Al1 133.18(9) . . ?
C30 Rh1 Al1 162.04(9) . . ?
C32 Rh1 Al1 102.27(8) . . ?
C33 Rh1 Al1 103.43(7) . . ?
Si1 Rh1 Al1 102.82(3) . . ?
N3 Al1 N1 92.59(9) . . ?
N3 Al1 Rh1 124.68(7) . . ?
N1 Al1 Rh1 124.09(7) . . ?
C24 Si1 C28 105.81(14) . . ?
C24 Si1 C26 105.57(14) . . ?
C28 Si1 C26 106.24(15) . . ?
C24 Si1 Rh1 112.61(10) . . ?
C28 Si1 Rh1 113.82(11) . . ?
C26 Si1 Rh1 112.16(11) . . ?
C1 N1 C6 118.0(2) . . ?
C1 N1 Al1 115.48(18) . . ?
C6 N1 Al1 125.73(17) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 C4 119.7(3) . . ?
C2 C1 C4 117.5(2) . . ?
C1 C2 C3 126.3(3) . . ?
N3 C3 C2 122.6(2) . . ?
N3 C3 C5 120.0(2) . . ?
C2 C3 C5 117.4(2) . . ?
C3 N3 C15 116.9(2) . . ?
C3 N3 Al1 114.52(17) . . ?
C15 N3 Al1 127.92(16) . . ?
C7 C6 C11 120.7(3) . . ?
C7 C6 N1 120.8(2) . . ?
C11 C6 N1 118.5(2) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 119.3(3) . . ?
C6 C7 C12 122.5(3) . . ?
C9 C8 C7 123.2(3) . . ?
C8 C9 C10 117.0(3) . . ?
C8 C9 C13 121.9(3) . . ?
C10 C9 C13 121.1(3) . . ?
C9 C10 C11 122.8(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C14 120.6(3) . . ?
C6 C11 C14 121.3(3) . . ?
C16 C15 C20 120.8(2) . . ?
C16 C15 N3 120.2(2) . . ?
C20 C15 N3 119.0(2) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C21 120.0(3) . . ?
C15 C16 C21 121.4(2) . . ?
C18 C17 C16 122.0(3) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C22 121.4(3) . . ?
C19 C18 C22 120.2(3) . . ?
C18 C19 C20 122.0(3) . . ?
C19 C20 C15 118.2(3) . . ?
C19 C20 C23 119.2(3) . . ?
C15 C20 C23 122.6(2) . . ?
C25 C24 Si1 116.6(2) . . ?
C27 C26 Si1 114.7(2) . . ?
C29 C28 Si1 116.1(2) . . ?
C31 C30 C34 107.8(3) . . ?
C31 C30 C35 125.7(4) . . ?
C34 C30 C35 125.5(4) . . ?
C31 C30 Rh1 70.68(17) . . ?
C34 C30 Rh1 71.32(17) . . ?
C35 C30 Rh1 132.1(2) . . ?
C30 C31 C32 107.9(3) . . ?
C30 C31 C36 126.7(4) . . ?
C32 C31 C36 124.8(4) . . ?
C30 C31 Rh1 72.85(18) . . ?
C32 C31 Rh1 73.59(17) . . ?
C36 C31 Rh1 126.5(2) . . ?
C33 C32 C31 107.8(3) . . ?
C33 C32 C37 123.5(3) . . ?
C31 C32 C37 127.9(3) . . ?
C33 C32 Rh1 72.28(15) . . ?
C31 C32 Rh1 69.80(17) . . ?
C37 C32 Rh1 131.0(2) . . ?
C32 C33 C34 108.3(3) . . ?
C32 C33 C38 124.8(3) . . ?
C34 C33 C38 126.3(3) . . ?
C32 C33 Rh1 72.09(16) . . ?
C34 C33 Rh1 70.49(16) . . ?
C38 C33 Rh1 129.7(2) . . ?
C30 C34 C33 108.0(3) . . ?
C30 C34 C39 125.7(3) . . ?
C33 C34 C39 125.5(3) . . ?
C30 C34 Rh1 72.31(17) . . ?
C33 C34 Rh1 73.32(16) . . ?
C39 C34 Rh1 127.6(2) . . ?
C42 C43 C43 117.0(5) . 3_666 ?
C43 C42 C41 116.7(4) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1047854'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H73 N2 Rh Si Zn'
_chemical_formula_sum            'C45 H73 N2 Rh Si Zn'
_chemical_formula_weight         838.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   10.3195(7)
_cell_length_b                   11.6531(5)
_cell_length_c                   19.8109(10)
_cell_angle_alpha                77.860(4)
_cell_angle_beta                 75.973(5)
_cell_angle_gamma                73.269(5)
_cell_volume                     2188.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4875
_cell_measurement_theta_min      3.0290
_cell_measurement_theta_max      28.0390

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.984
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            12672
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8562
_reflns_number_gt                6692
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_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)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8562
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.45945(2) 0.10743(2) 0.25513(2) 0.01629(6) Uani 1 1 d . . . . .
Zn1 Zn 0.23127(3) 0.23126(3) 0.24405(2) 0.01614(8) Uani 1 1 d . . . . .
Si1 Si 0.43627(8) -0.08990(7) 0.30434(4) 0.02257(19) Uani 1 1 d . . . . .
H1 H 0.353(3) 0.111(2) 0.3162(13) 0.035(8) Uiso 1 1 d . . . . .
H2 H 0.375(3) 0.064(2) 0.2145(13) 0.042(8) Uiso 1 1 d . . . . .
N1 N 0.0845(2) 0.31466(18) 0.31657(10) 0.0169(5) Uani 1 1 d . . . . .
C1 C -0.0452(3) 0.3247(2) 0.31401(13) 0.0212(6) Uani 1 1 d . . . . .
C2 C -0.0865(3) 0.3061(2) 0.25543(13) 0.0212(6) Uani 1 1 d . . . . .
H2A H -0.1781 0.2973 0.2640 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0135(3) 0.2985(2) 0.18647(13) 0.0198(6) Uani 1 1 d . . . . .
N3 N 0.1219(2) 0.28340(18) 0.16719(10) 0.0174(5) Uani 1 1 d . . . . .
C4 C -0.1594(3) 0.3564(3) 0.37704(15) 0.0386(8) Uani 1 1 d . . . . .
H4A H -0.1870 0.2829 0.4027 0.058 Uiso 1 1 calc R U . . .
H4B H -0.2390 0.4153 0.3607 0.058 Uiso 1 1 calc R U . . .
H4C H -0.1259 0.3914 0.4083 0.058 Uiso 1 1 calc R U . . .
C5 C -0.1014(3) 0.3096(3) 0.13303(13) 0.0288(7) Uani 1 1 d . . . . .
H5A H -0.0511 0.3326 0.0856 0.043 Uiso 1 1 calc R U . . .
H5B H -0.1877 0.3717 0.1431 0.043 Uiso 1 1 calc R U . . .
H5C H -0.1221 0.2316 0.1358 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1167(3) 0.3681(2) 0.36814(13) 0.0189(6) Uani 1 1 d . . . . .
C7 C 0.1538(3) 0.2991(2) 0.43052(13) 0.0224(7) Uani 1 1 d . . . . .
C8 C 0.1926(3) 0.3549(3) 0.47522(15) 0.0318(8) Uani 1 1 d . . . . .
H8A H 0.2174 0.3090 0.5179 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1962(3) 0.4752(3) 0.45939(16) 0.0376(8) Uani 1 1 d . . . . .
H9A H 0.2248 0.5111 0.4902 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1578(3) 0.5422(3) 0.39818(16) 0.0337(8) Uani 1 1 d . . . . .
H10A H 0.1591 0.6253 0.3874 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1172(3) 0.4914(2) 0.35185(14) 0.0257(7) Uani 1 1 d . . . . .
C12 C 0.1487(3) 0.1672(3) 0.45297(14) 0.0301(7) Uani 1 1 d . . . . .
H12A H 0.1322 0.1377 0.4127 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2847(3) 0.0878(3) 0.47246(15) 0.0428(9) Uani 1 1 d . . . . .
H13A H 0.3606 0.0962 0.4325 0.064 Uiso 1 1 calc R U . . .
H13B H 0.2800 0.0029 0.4841 0.064 Uiso 1 1 calc R U . . .
H13C H 0.3006 0.1133 0.5132 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0307(4) 0.1540(3) 0.51576(16) 0.0510(10) Uani 1 1 d . . . . .
H14A H 0.0448 0.1835 0.5556 0.077 Uiso 1 1 calc R U . . .
H14B H 0.0291 0.0684 0.5291 0.077 Uiso 1 1 calc R U . . .
H14C H -0.0572 0.2015 0.5027 0.077 Uiso 1 1 calc R U . . .
C15 C 0.0696(4) 0.5714(3) 0.28648(16) 0.0373(8) Uani 1 1 d . . . . .
H15A H 0.0704 0.5171 0.2534 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0789(4) 0.6461(3) 0.3064(2) 0.0708(13) Uani 1 1 d . . . . .
H16A H -0.0809 0.7066 0.3346 0.106 Uiso 1 1 calc R U . . .
H16B H -0.1368 0.5923 0.3339 0.106 Uiso 1 1 calc R U . . .
H16C H -0.1141 0.6871 0.2636 0.106 Uiso 1 1 calc R U . . .
C17 C 0.1626(4) 0.6549(3) 0.24793(17) 0.0508(10) Uani 1 1 d . . . . .
H17A H 0.1289 0.7014 0.2056 0.076 Uiso 1 1 calc R U . . .
H17B H 0.2570 0.6064 0.2345 0.076 Uiso 1 1 calc R U . . .
H17C H 0.1616 0.7108 0.2789 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1869(3) 0.2913(2) 0.09351(13) 0.0209(6) Uani 1 1 d . . . . .
C19 C 0.2172(3) 0.4027(3) 0.05850(14) 0.0274(7) Uani 1 1 d . . . . .
C20 C 0.2886(3) 0.4059(3) -0.01097(15) 0.0371(9) Uani 1 1 d . . . . .
H20A H 0.3096 0.4796 -0.0356 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3296(3) 0.3072(3) -0.04512(16) 0.0437(9) Uani 1 1 d . . . . .
H21A H 0.3803 0.3122 -0.0921 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2972(3) 0.2013(3) -0.01133(14) 0.0360(8) Uani 1 1 d . . . . .
H22A H 0.3239 0.1334 -0.0356 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2251(3) 0.1908(3) 0.05865(13) 0.0261(7) Uani 1 1 d . . . . .
C24 C 0.1720(3) 0.5155(3) 0.09346(15) 0.0308(8) Uani 1 1 d . . . . .
H24A H 0.1856 0.4896 0.1432 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0178(3) 0.5774(3) 0.09568(17) 0.0431(9) Uani 1 1 d . . . . .
H25A H -0.0013 0.5941 0.0480 0.065 Uiso 1 1 calc R U . . .
H25B H -0.0056 0.6536 0.1145 0.065 Uiso 1 1 calc R U . . .
H25C H -0.0378 0.5238 0.1259 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2553(4) 0.6093(3) 0.05901(17) 0.0459(10) Uani 1 1 d . . . . .
H26A H 0.2327 0.6459 0.0127 0.069 Uiso 1 1 calc R U . . .
H26B H 0.3540 0.5695 0.0536 0.069 Uiso 1 1 calc R U . . .
H26C H 0.2324 0.6725 0.0887 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1913(3) 0.0704(3) 0.09166(14) 0.0325(8) Uani 1 1 d . . . . .
H27A H 0.1433 0.0764 0.1416 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0952(4) 0.0399(3) 0.05395(17) 0.0500(10) Uani 1 1 d . . . . .
H28A H 0.0090 0.1038 0.0559 0.075 Uiso 1 1 calc R U . . .
H28B H 0.0751 -0.0378 0.0771 0.075 Uiso 1 1 calc R U . . .
H28C H 0.1400 0.0343 0.0047 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3226(4) -0.0330(3) 0.09211(16) 0.0456(10) Uani 1 1 d . . . . .
H29A H 0.2982 -0.1085 0.1164 0.068 Uiso 1 1 calc R U . . .
H29B H 0.3839 -0.0140 0.1167 0.068 Uiso 1 1 calc R U . . .
H29C H 0.3698 -0.0425 0.0436 0.068 Uiso 1 1 calc R U . . .
C30 C 0.2535(3) -0.1034(2) 0.34126(14) 0.0273(7) Uani 1 1 d . . . . .
H30A H 0.2560 -0.1908 0.3530 0.033 Uiso 1 1 calc R U . . .
H30B H 0.2220 -0.0696 0.3860 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1435(3) -0.0428(3) 0.29579(15) 0.0333(8) Uani 1 1 d . . . . .
H31A H 0.1780 -0.0655 0.2485 0.050 Uiso 1 1 calc R U . . .
H31B H 0.1233 0.0454 0.2925 0.050 Uiso 1 1 calc R U . . .
H31C H 0.0591 -0.0698 0.3174 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5114(3) -0.1988(2) 0.23745(15) 0.0357(8) Uani 1 1 d . . . . .
H32A H 0.4463 -0.1819 0.2051 0.043 Uiso 1 1 calc R U . . .
H32B H 0.5981 -0.1802 0.2091 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5428(4) -0.3352(3) 0.26565(18) 0.0475(10) Uani 1 1 d . . . . .
H33A H 0.5754 -0.3812 0.2261 0.071 Uiso 1 1 calc R U . . .
H33B H 0.4588 -0.3557 0.2948 0.071 Uiso 1 1 calc R U . . .
H33C H 0.6142 -0.3558 0.2941 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5297(3) -0.1566(2) 0.38157(14) 0.0297(7) Uani 1 1 d . . . . .
H34A H 0.6280 -0.1913 0.3623 0.036 Uiso 1 1 calc R U . . .
H34B H 0.5257 -0.0893 0.4059 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4752(4) -0.2554(3) 0.43704(17) 0.0476(10) Uani 1 1 d . . . . .
H35A H 0.4839 -0.3254 0.4146 0.071 Uiso 1 1 calc R U . . .
H35B H 0.3780 -0.2228 0.4572 0.071 Uiso 1 1 calc R U . . .
H35C H 0.5291 -0.2808 0.4745 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6898(3) 0.0741(2) 0.21764(15) 0.0252(7) Uani 1 1 d . . . . .
C37 C 0.6516(3) 0.1251(2) 0.28136(14) 0.0230(7) Uani 1 1 d . . . . .
C38 C 0.5644(3) 0.2432(2) 0.26872(14) 0.0223(6) Uani 1 1 d . . . . .
C39 C 0.5476(3) 0.2650(2) 0.19763(13) 0.0211(6) Uani 1 1 d . . . . .
C40 C 0.6225(3) 0.1600(2) 0.16628(13) 0.0243(7) Uani 1 1 d . . . . .
C41 C 0.7959(3) -0.0421(3) 0.20474(18) 0.0480(10) Uani 1 1 d . . . . .
H41A H 0.7892 -0.1024 0.2473 0.072 Uiso 1 1 calc R U . . .
H41B H 0.8882 -0.0273 0.1927 0.072 Uiso 1 1 calc R U . . .
H41C H 0.7797 -0.0725 0.1658 0.072 Uiso 1 1 calc R U . . .
C42 C 0.7130(3) 0.0726(3) 0.34639(15) 0.0412(9) Uani 1 1 d . . . . .
H42A H 0.6442 0.0965 0.3880 0.062 Uiso 1 1 calc R U . . .
H42B H 0.7938 0.1032 0.3428 0.062 Uiso 1 1 calc R U . . .
H42C H 0.7408 -0.0160 0.3505 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5080(3) 0.3328(3) 0.31975(15) 0.0350(8) Uani 1 1 d . . . . .
H43A H 0.4142 0.3780 0.3143 0.053 Uiso 1 1 calc R U . . .
H43B H 0.5669 0.3893 0.3103 0.053 Uiso 1 1 calc R U . . .
H43C H 0.5062 0.2895 0.3679 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4816(3) 0.3862(2) 0.15922(16) 0.0364(8) Uani 1 1 d . . . . .
H44A H 0.4529 0.3737 0.1182 0.055 Uiso 1 1 calc R U . . .
H44B H 0.5482 0.4362 0.1437 0.055 Uiso 1 1 calc R U . . .
H44C H 0.4008 0.4272 0.1909 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6375(4) 0.1461(3) 0.09097(14) 0.0410(9) Uani 1 1 d . . . . .
H45A H 0.6523 0.0604 0.0876 0.062 Uiso 1 1 calc R U . . .
H45B H 0.7165 0.1756 0.0623 0.062 Uiso 1 1 calc R U . . .
H45C H 0.5534 0.1932 0.0738 0.062 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 C40 2.238(3) . ?
Rh1 C37 2.241(3) . ?
Rh1 C38 2.249(3) . ?
Rh1 C39 2.253(3) . ?
Rh1 C36 2.255(3) . ?
Rh1 Si1 2.3571(8) . ?
Rh1 Zn1 2.4158(4) . ?
Zn1 N1 1.997(2) . ?
Zn1 N3 2.003(2) . ?
Si1 C30 1.890(3) . ?
Si1 C32 1.900(3) . ?
Si1 C34 1.913(3) . ?
N1 C1 1.322(3) . ?
N1 C6 1.447(3) . ?
C1 C2 1.405(4) . ?
C1 C4 1.521(4) . ?
C2 C3 1.398(3) . ?
C3 N3 1.326(3) . ?
C3 C5 1.517(4) . ?
N3 C18 1.447(3) . ?
C6 C7 1.398(4) . ?
C6 C11 1.406(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.520(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.387(4) . ?
C11 C15 1.525(4) . ?
C12 C13 1.529(4) . ?
C12 C14 1.532(4) . ?
C15 C17 1.524(4) . ?
C15 C16 1.532(5) . ?
C18 C23 1.395(4) . ?
C18 C19 1.419(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.515(4) . ?
C20 C21 1.367(4) . ?
C21 C22 1.366(4) . ?
C22 C23 1.404(4) . ?
C23 C27 1.518(4) . ?
C24 C26 1.531(4) . ?
C24 C25 1.540(4) . ?
C27 C28 1.530(4) . ?
C27 C29 1.533(4) . ?
C30 C31 1.538(4) . ?
C32 C33 1.537(4) . ?
C34 C35 1.547(4) . ?
C36 C40 1.426(4) . ?
C36 C37 1.429(4) . ?
C36 C41 1.502(4) . ?
C37 C38 1.420(4) . ?
C37 C42 1.509(4) . ?
C38 C39 1.421(4) . ?
C38 C43 1.503(4) . ?
C39 C40 1.422(4) . ?
C39 C44 1.511(3) . ?
C40 C45 1.501(4) . ?

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
C40 Rh1 C37 62.00(10) . . ?
C40 Rh1 C38 61.87(10) . . ?
C37 Rh1 C38 36.88(9) . . ?
C40 Rh1 C39 36.92(9) . . ?
C37 Rh1 C39 61.48(9) . . ?
C38 Rh1 C39 36.81(9) . . ?
C40 Rh1 C36 36.99(9) . . ?
C37 Rh1 C36 37.06(10) . . ?
C38 Rh1 C36 61.60(10) . . ?
C39 Rh1 C36 61.34(9) . . ?
C40 Rh1 Si1 127.43(7) . . ?
C37 Rh1 Si1 106.93(7) . . ?
C38 Rh1 Si1 139.43(7) . . ?
C39 Rh1 Si1 162.70(7) . . ?
C36 Rh1 Si1 101.52(7) . . ?
C40 Rh1 Zn1 112.35(7) . . ?
C37 Rh1 Zn1 138.51(7) . . ?
C38 Rh1 Zn1 102.24(7) . . ?
C39 Rh1 Zn1 89.36(7) . . ?
C36 Rh1 Zn1 148.67(6) . . ?
Si1 Rh1 Zn1 106.86(2) . . ?
N1 Zn1 N3 96.17(8) . . ?
N1 Zn1 Rh1 128.72(6) . . ?
N3 Zn1 Rh1 135.10(6) . . ?
C30 Si1 C32 105.92(15) . . ?
C30 Si1 C34 104.38(13) . . ?
C32 Si1 C34 106.52(13) . . ?
C30 Si1 Rh1 115.42(9) . . ?
C32 Si1 Rh1 111.71(9) . . ?
C34 Si1 Rh1 112.20(10) . . ?
C1 N1 C6 120.4(2) . . ?
C1 N1 Zn1 117.54(18) . . ?
C6 N1 Zn1 121.95(17) . . ?
N1 C1 C2 123.6(2) . . ?
N1 C1 C4 120.2(2) . . ?
C2 C1 C4 116.2(3) . . ?
C3 C2 C1 129.9(3) . . ?
N3 C3 C2 124.2(2) . . ?
N3 C3 C5 120.9(2) . . ?
C2 C3 C5 114.9(2) . . ?
C3 N3 C18 120.4(2) . . ?
C3 N3 Zn1 116.98(16) . . ?
C18 N3 Zn1 122.21(17) . . ?
C7 C6 C11 120.4(3) . . ?
C7 C6 N1 121.7(2) . . ?
C11 C6 N1 117.7(2) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 118.5(3) . . ?
C6 C7 C12 123.1(3) . . ?
C9 C8 C7 121.9(3) . . ?
C10 C9 C8 118.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C6 118.7(3) . . ?
C10 C11 C15 119.3(3) . . ?
C6 C11 C15 122.0(3) . . ?
C7 C12 C13 111.4(3) . . ?
C7 C12 C14 110.9(3) . . ?
C13 C12 C14 109.2(2) . . ?
C17 C15 C11 113.3(3) . . ?
C17 C15 C16 110.0(3) . . ?
C11 C15 C16 109.8(3) . . ?
C23 C18 C19 120.7(2) . . ?
C23 C18 N3 121.1(2) . . ?
C19 C18 N3 118.1(2) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C24 120.5(3) . . ?
C18 C19 C24 122.4(2) . . ?
C21 C20 C19 122.6(3) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 C23 121.2(3) . . ?
C18 C23 C22 118.6(3) . . ?
C18 C23 C27 123.7(2) . . ?
C22 C23 C27 117.6(3) . . ?
C19 C24 C26 113.7(3) . . ?
C19 C24 C25 111.8(3) . . ?
C26 C24 C25 108.6(2) . . ?
C23 C27 C28 112.0(3) . . ?
C23 C27 C29 111.2(3) . . ?
C28 C27 C29 109.3(3) . . ?
C31 C30 Si1 118.52(19) . . ?
C33 C32 Si1 117.5(2) . . ?
C35 C34 Si1 116.9(2) . . ?
C40 C36 C37 107.9(2) . . ?
C40 C36 C41 126.1(3) . . ?
C37 C36 C41 125.6(3) . . ?
C40 C36 Rh1 70.87(16) . . ?
C37 C36 Rh1 70.94(15) . . ?
C41 C36 Rh1 129.6(2) . . ?
C38 C37 C36 108.1(2) . . ?
C38 C37 C42 125.3(3) . . ?
C36 C37 C42 125.8(3) . . ?
C38 C37 Rh1 71.84(16) . . ?
C36 C37 Rh1 72.00(16) . . ?
C42 C37 Rh1 130.06(19) . . ?
C37 C38 C39 107.9(2) . . ?
C37 C38 C43 126.1(2) . . ?
C39 C38 C43 125.9(2) . . ?
C37 C38 Rh1 71.28(16) . . ?
C39 C38 Rh1 71.77(16) . . ?
C43 C38 Rh1 125.8(2) . . ?
C38 C39 C40 108.4(2) . . ?
C38 C39 C44 125.1(3) . . ?
C40 C39 C44 125.8(2) . . ?
C38 C39 Rh1 71.42(15) . . ?
C40 C39 Rh1 70.98(15) . . ?
C44 C39 Rh1 131.1(2) . . ?
C39 C40 C36 107.7(2) . . ?
C39 C40 C45 126.1(2) . . ?
C36 C40 C45 126.0(3) . . ?
C39 C40 Rh1 72.11(15) . . ?
C36 C40 Rh1 72.14(15) . . ?
C45 C40 Rh1 125.0(2) . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1047855'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H73 Mg N2 Rh Si'
_chemical_formula_sum            'C45 H73 Mg N2 Rh Si'
_chemical_formula_weight         797.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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                   10.3775(4)
_cell_length_b                   11.6602(7)
_cell_length_c                   19.8540(9)
_cell_angle_alpha                77.684(4)
_cell_angle_beta                 75.691(4)
_cell_angle_gamma                73.192(4)
_cell_volume                     2202.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4048
_cell_measurement_theta_min      2.8850
_cell_measurement_theta_max      28.0010

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) 
(compiled Mar 28 2014,12:25:20) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            12817
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         28.261
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8666
_reflns_number_gt                7414
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_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)+(0.0226P)²+1.0769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8666
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Rh1 Rh 0.46821(2) 0.09790(2) 0.25602(2) 0.01701(6) Uani 1 1 d . . . . .
Mg1 Mg 0.23228(8) 0.22482(7) 0.24448(4) 0.01850(17) Uani 1 1 d . . . . .
Si1 Si 0.44424(7) -0.09807(6) 0.30516(4) 0.02292(16) Uani 1 1 d . . . . .
H1 H 0.347(2) 0.110(2) 0.3164(13) 0.033(7) Uiso 1 1 d . . . . .
H2 H 0.378(3) 0.069(2) 0.2137(13) 0.036(7) Uiso 1 1 d . . . . .
N1 N 0.08459(19) 0.31486(17) 0.31641(10) 0.0181(4) Uani 1 1 d . . . . .
C1 C -0.0449(2) 0.3224(2) 0.31447(13) 0.0224(5) Uani 1 1 d . . . . .
C2 C -0.0856(2) 0.3036(2) 0.25637(13) 0.0231(5) Uani 1 1 d . . . . .
H2A H -0.1761 0.2932 0.2655 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0140(2) 0.2978(2) 0.18650(12) 0.0210(5) Uani 1 1 d . . . . .
N3 N 0.12181(19) 0.28415(17) 0.16620(10) 0.0188(4) Uani 1 1 d . . . . .
C4 C -0.1581(3) 0.3522(3) 0.37756(14) 0.0372(7) Uani 1 1 d . . . . .
H4A H -0.1838 0.2779 0.4033 0.056 Uiso 1 1 calc R U . . .
H4B H -0.2383 0.4100 0.3617 0.056 Uiso 1 1 calc R U . . .
H4C H -0.1257 0.3881 0.4086 0.056 Uiso 1 1 calc R U . . .
C5 C -0.1017(2) 0.3087(3) 0.13384(13) 0.0300(6) Uani 1 1 d . . . . .
H5A H -0.0504 0.3279 0.0861 0.045 Uiso 1 1 calc R U . . .
H5B H -0.1857 0.3734 0.1428 0.045 Uiso 1 1 calc R U . . .
H5C H -0.1260 0.2317 0.1385 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1151(2) 0.3680(2) 0.36832(13) 0.0212(5) Uani 1 1 d . . . . .
C7 C 0.1517(2) 0.2988(2) 0.43084(13) 0.0243(6) Uani 1 1 d . . . . .
C8 C 0.1912(3) 0.3544(3) 0.47520(14) 0.0337(6) Uani 1 1 d . . . . .
H8A H 0.2167 0.3082 0.5176 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1944(3) 0.4742(3) 0.45926(15) 0.0374(7) Uani 1 1 d . . . . .
H9A H 0.2228 0.5098 0.4901 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1562(3) 0.5422(3) 0.39862(15) 0.0354(7) Uani 1 1 d . . . . .
H10A H 0.1578 0.6252 0.3880 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1153(2) 0.4921(2) 0.35234(14) 0.0272(6) Uani 1 1 d . . . . .
C12 C 0.1484(3) 0.1664(2) 0.45328(13) 0.0305(6) Uani 1 1 d . . . . .
H12A H 0.1312 0.1370 0.4133 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2844(3) 0.0877(3) 0.47163(15) 0.0427(8) Uani 1 1 d . . . . .
H13A H 0.3588 0.0948 0.4308 0.064 Uiso 1 1 calc R U . . .
H13B H 0.2794 0.0030 0.4848 0.064 Uiso 1 1 calc R U . . .
H13C H 0.3023 0.1148 0.5111 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0316(3) 0.1528(3) 0.51683(16) 0.0513(9) Uani 1 1 d . . . . .
H14A H 0.0463 0.1823 0.5563 0.077 Uiso 1 1 calc R U . . .
H14B H 0.0303 0.0672 0.5303 0.077 Uiso 1 1 calc R U . . .
H14C H -0.0563 0.2003 0.5044 0.077 Uiso 1 1 calc R U . . .
C15 C 0.0673(3) 0.5713(2) 0.28735(15) 0.0364(7) Uani 1 1 d . . . . .
H15A H 0.0692 0.5167 0.2544 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0814(4) 0.6444(3) 0.3074(2) 0.0705(12) Uani 1 1 d . . . . .
H16A H -0.0849 0.7042 0.3363 0.106 Uiso 1 1 calc R U . . .
H16B H -0.1384 0.5896 0.3341 0.106 Uiso 1 1 calc R U . . .
H16C H -0.1159 0.6864 0.2646 0.106 Uiso 1 1 calc R U . . .
C17 C 0.1576(4) 0.6564(3) 0.24846(17) 0.0524(9) Uani 1 1 d . . . . .
H17A H 0.1236 0.7022 0.2062 0.079 Uiso 1 1 calc R U . . .
H17B H 0.2522 0.6090 0.2349 0.079 Uiso 1 1 calc R U . . .
H17C H 0.1553 0.7128 0.2792 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1846(2) 0.2936(2) 0.09233(12) 0.0237(6) Uani 1 1 d . . . . .
C19 C 0.2159(3) 0.4044(2) 0.05720(13) 0.0288(6) Uani 1 1 d . . . . .
C20 C 0.2891(3) 0.4082(3) -0.01215(15) 0.0397(7) Uani 1 1 d . . . . .
H20A H 0.3121 0.4814 -0.0363 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3287(3) 0.3095(3) -0.04651(15) 0.0454(8) Uani 1 1 d . . . . .
H21A H 0.3786 0.3149 -0.0937 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2963(3) 0.2033(3) -0.01261(14) 0.0367(7) Uani 1 1 d . . . . .
H22A H 0.3236 0.1354 -0.0367 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2233(2) 0.1932(2) 0.05724(13) 0.0275(6) Uani 1 1 d . . . . .
C24 C 0.1709(3) 0.5163(2) 0.09309(15) 0.0340(7) Uani 1 1 d . . . . .
H24A H 0.1832 0.4892 0.1429 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0183(3) 0.5792(3) 0.09465(17) 0.0438(8) Uani 1 1 d . . . . .
H25A H 0.0014 0.5999 0.0466 0.066 Uiso 1 1 calc R U . . .
H25B H -0.0060 0.6532 0.1157 0.066 Uiso 1 1 calc R U . . .
H25C H -0.0379 0.5244 0.1227 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2559(3) 0.6095(3) 0.05928(17) 0.0489(9) Uani 1 1 d . . . . .
H26A H 0.2373 0.6448 0.0122 0.073 Uiso 1 1 calc R U . . .
H26B H 0.3538 0.5694 0.0557 0.073 Uiso 1 1 calc R U . . .
H26C H 0.2307 0.6738 0.0884 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1907(3) 0.0721(2) 0.09032(14) 0.0340(6) Uani 1 1 d . . . . .
H27A H 0.1413 0.0781 0.1400 0.041 Uiso 1 1 calc R U . . .
C28 C 0.0965(3) 0.0414(3) 0.05145(17) 0.0498(8) Uani 1 1 d . . . . .
H28A H 0.0100 0.1045 0.0536 0.075 Uiso 1 1 calc R U . . .
H28B H 0.0774 -0.0370 0.0738 0.075 Uiso 1 1 calc R U . . .
H28C H 0.1421 0.0372 0.0022 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3211(3) -0.0309(3) 0.09143(16) 0.0444(8) Uani 1 1 d . . . . .
H29A H 0.2965 -0.1066 0.1152 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3806 -0.0121 0.1167 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3698 -0.0399 0.0431 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2605(2) -0.1105(2) 0.34101(14) 0.0278(6) Uani 1 1 d . . . . .
H30A H 0.2618 -0.1976 0.3503 0.033 Uiso 1 1 calc R U . . .
H30B H 0.2298 -0.0810 0.3870 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1518(3) -0.0448(2) 0.29721(16) 0.0361(7) Uani 1 1 d . . . . .
H31A H 0.1867 -0.0606 0.2486 0.054 Uiso 1 1 calc R U . . .
H31B H 0.1301 0.0426 0.2979 0.054 Uiso 1 1 calc R U . . .
H31C H 0.0686 -0.0740 0.3169 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5193(3) -0.2062(2) 0.23823(15) 0.0362(7) Uani 1 1 d . . . . .
H32A H 0.4570 -0.1862 0.2045 0.043 Uiso 1 1 calc R U . . .
H32B H 0.6080 -0.1902 0.2115 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5443(3) -0.3428(2) 0.26585(17) 0.0475(8) Uani 1 1 d . . . . .
H33A H 0.5758 -0.3881 0.2260 0.071 Uiso 1 1 calc R U . . .
H33B H 0.4586 -0.3606 0.2942 0.071 Uiso 1 1 calc R U . . .
H33C H 0.6144 -0.3668 0.2949 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5338(3) -0.1653(2) 0.38299(14) 0.0306(6) Uani 1 1 d . . . . .
H34A H 0.6321 -0.1998 0.3642 0.037 Uiso 1 1 calc R U . . .
H34B H 0.5288 -0.0981 0.4075 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4797(3) -0.2640(3) 0.43817(16) 0.0513(9) Uani 1 1 d . . . . .
H35A H 0.4855 -0.3326 0.4154 0.077 Uiso 1 1 calc R U . . .
H35B H 0.3838 -0.2306 0.4596 0.077 Uiso 1 1 calc R U . . .
H35C H 0.5352 -0.2916 0.4746 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6967(2) 0.0708(2) 0.21700(14) 0.0274(6) Uani 1 1 d . . . . .
C37 C 0.6586(2) 0.1192(2) 0.28137(13) 0.0250(6) Uani 1 1 d . . . . .
C38 C 0.5676(2) 0.2365(2) 0.27062(13) 0.0227(5) Uani 1 1 d . . . . .
C39 C 0.5490(2) 0.2605(2) 0.19981(13) 0.0228(5) Uani 1 1 d . . . . .
C40 C 0.6259(3) 0.1575(2) 0.16698(13) 0.0261(6) Uani 1 1 d . . . . .
C41 C 0.8047(3) -0.0427(3) 0.20229(19) 0.0536(10) Uani 1 1 d . . . . .
H41A H 0.7952 -0.1067 0.2427 0.080 Uiso 1 1 calc R U . . .
H41B H 0.8958 -0.0273 0.1940 0.080 Uiso 1 1 calc R U . . .
H41C H 0.7939 -0.0683 0.1605 0.080 Uiso 1 1 calc R U . . .
C42 C 0.7202(3) 0.0658(3) 0.34538(16) 0.0444(8) Uani 1 1 d . . . . .
H42A H 0.6520 0.0885 0.3874 0.067 Uiso 1 1 calc R U . . .
H42B H 0.8004 0.0967 0.3417 0.067 Uiso 1 1 calc R U . . .
H42C H 0.7485 -0.0227 0.3489 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5103(3) 0.3231(3) 0.32278(15) 0.0361(7) Uani 1 1 d . . . . .
H43A H 0.4177 0.3698 0.3167 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5696 0.3785 0.3152 0.054 Uiso 1 1 calc R U . . .
H43C H 0.5061 0.2778 0.3706 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4786(3) 0.3813(2) 0.16288(16) 0.0376(7) Uani 1 1 d . . . . .
H44A H 0.4467 0.3685 0.1232 0.056 Uiso 1 1 calc R U . . .
H44B H 0.5434 0.4327 0.1456 0.056 Uiso 1 1 calc R U . . .
H44C H 0.3998 0.4212 0.1960 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6403(3) 0.1453(3) 0.09152(14) 0.0443(8) Uani 1 1 d . . . . .
H45A H 0.6486 0.0608 0.0881 0.066 Uiso 1 1 calc R U . . .
H45B H 0.7225 0.1699 0.0633 0.066 Uiso 1 1 calc R U . . .
H45C H 0.5591 0.1974 0.0738 0.066 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 C40 2.234(2) . ?
Rh1 C37 2.247(2) . ?
Rh1 C38 2.252(2) . ?
Rh1 C36 2.255(2) . ?
Rh1 C39 2.258(2) . ?
Rh1 Si1 2.3437(7) . ?
Rh1 Mg1 2.5049(8) . ?
Mg1 N1 2.029(2) . ?
Mg1 N3 2.043(2) . ?
Si1 C32 1.897(3) . ?
Si1 C30 1.900(2) . ?
Si1 C34 1.907(3) . ?
N1 C1 1.331(3) . ?
N1 C6 1.447(3) . ?
C1 C2 1.400(3) . ?
C1 C4 1.514(3) . ?
C2 C3 1.408(3) . ?
C3 N3 1.338(3) . ?
C3 C5 1.512(3) . ?
N3 C18 1.445(3) . ?
C6 C7 1.402(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.520(3) . ?
C8 C9 1.373(4) . ?
C9 C10 1.372(4) . ?
C10 C11 1.390(4) . ?
C11 C15 1.520(4) . ?
C12 C13 1.526(4) . ?
C12 C14 1.535(4) . ?
C15 C17 1.521(4) . ?
C15 C16 1.532(4) . ?
C18 C23 1.398(4) . ?
C18 C19 1.417(3) . ?
C19 C20 1.397(4) . ?
C19 C24 1.519(4) . ?
C20 C21 1.371(4) . ?
C21 C22 1.369(4) . ?
C22 C23 1.405(3) . ?
C23 C27 1.520(4) . ?
C24 C26 1.536(3) . ?
C24 C25 1.537(4) . ?
C27 C29 1.529(4) . ?
C27 C28 1.540(4) . ?
C30 C31 1.522(3) . ?
C32 C33 1.537(4) . ?
C34 C35 1.540(3) . ?
C36 C37 1.427(4) . ?
C36 C40 1.432(3) . ?
C36 C41 1.496(4) . ?
C37 C38 1.427(3) . ?
C37 C42 1.498(3) . ?
C38 C39 1.424(3) . ?
C38 C43 1.497(4) . ?
C39 C40 1.424(4) . ?
C39 C44 1.512(3) . ?
C40 C45 1.502(4) . ?

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
C40 Rh1 C37 62.05(9) . . ?
C40 Rh1 C38 61.88(9) . . ?
C37 Rh1 C38 36.98(9) . . ?
C40 Rh1 C36 37.20(9) . . ?
C37 Rh1 C36 36.96(9) . . ?
C38 Rh1 C36 61.66(9) . . ?
C40 Rh1 C39 36.95(9) . . ?
C37 Rh1 C39 61.59(8) . . ?
C38 Rh1 C39 36.80(9) . . ?
C36 Rh1 C39 61.56(9) . . ?
C40 Rh1 Si1 129.67(7) . . ?
C37 Rh1 Si1 108.14(6) . . ?
C38 Rh1 Si1 139.92(6) . . ?
C36 Rh1 Si1 103.54(6) . . ?
C39 Rh1 Si1 164.99(6) . . ?
C40 Rh1 Mg1 110.72(7) . . ?
C37 Rh1 Mg1 138.05(7) . . ?
C38 Rh1 Mg1 101.50(6) . . ?
C36 Rh1 Mg1 147.26(6) . . ?
C39 Rh1 Mg1 87.90(6) . . ?
Si1 Rh1 Mg1 106.23(2) . . ?
N1 Mg1 N3 94.76(8) . . ?
N1 Mg1 Rh1 129.05(6) . . ?
N3 Mg1 Rh1 136.11(7) . . ?
C32 Si1 C30 105.65(12) . . ?
C32 Si1 C34 106.99(13) . . ?
C30 Si1 C34 104.34(11) . . ?
C32 Si1 Rh1 111.41(8) . . ?
C30 Si1 Rh1 115.11(8) . . ?
C34 Si1 Rh1 112.67(8) . . ?
C1 N1 C6 120.4(2) . . ?
C1 N1 Mg1 116.59(16) . . ?
C6 N1 Mg1 122.99(14) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 C4 120.2(2) . . ?
C2 C1 C4 116.1(2) . . ?
C1 C2 C3 130.3(2) . . ?
N3 C3 C2 123.9(2) . . ?
N3 C3 C5 120.9(2) . . ?
C2 C3 C5 115.2(2) . . ?
C3 N3 C18 120.17(19) . . ?
C3 N3 Mg1 116.00(15) . . ?
C18 N3 Mg1 123.16(15) . . ?
C7 C6 C11 120.1(2) . . ?
C7 C6 N1 122.0(2) . . ?
C11 C6 N1 117.8(2) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 118.2(2) . . ?
C6 C7 C12 123.3(2) . . ?
C9 C8 C7 121.7(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C15 120.0(2) . . ?
C6 C11 C15 121.3(2) . . ?
C7 C12 C13 111.6(2) . . ?
C7 C12 C14 110.5(2) . . ?
C13 C12 C14 109.4(2) . . ?
C11 C15 C17 113.6(2) . . ?
C11 C15 C16 109.9(3) . . ?
C17 C15 C16 109.8(2) . . ?
C23 C18 C19 120.3(2) . . ?
C23 C18 N3 121.0(2) . . ?
C19 C18 N3 118.6(2) . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C24 120.7(2) . . ?
C18 C19 C24 121.5(2) . . ?
C21 C20 C19 122.1(3) . . ?
C22 C21 C20 119.8(3) . . ?
C21 C22 C23 121.1(3) . . ?
C18 C23 C22 118.9(2) . . ?
C18 C23 C27 123.7(2) . . ?
C22 C23 C27 117.4(2) . . ?
C19 C24 C26 113.4(2) . . ?
C19 C24 C25 111.6(2) . . ?
C26 C24 C25 108.8(2) . . ?
C23 C27 C29 111.7(2) . . ?
C23 C27 C28 111.3(2) . . ?
C29 C27 C28 109.3(2) . . ?
C31 C30 Si1 118.98(17) . . ?
C33 C32 Si1 117.6(2) . . ?
C35 C34 Si1 117.70(19) . . ?
C37 C36 C40 107.8(2) . . ?
C37 C36 C41 125.6(3) . . ?
C40 C36 C41 126.3(3) . . ?
C37 C36 Rh1 71.22(13) . . ?
C40 C36 Rh1 70.60(13) . . ?
C41 C36 Rh1 129.49(17) . . ?
C38 C37 C36 108.0(2) . . ?
C38 C37 C42 125.3(3) . . ?
C36 C37 C42 126.0(2) . . ?
C38 C37 Rh1 71.68(13) . . ?
C36 C37 Rh1 71.82(14) . . ?
C42 C37 Rh1 129.45(16) . . ?
C39 C38 C37 108.0(2) . . ?
C39 C38 C43 125.8(2) . . ?
C37 C38 C43 126.0(2) . . ?
C39 C38 Rh1 71.85(13) . . ?
C37 C38 Rh1 71.33(13) . . ?
C43 C38 Rh1 126.05(16) . . ?
C38 C39 C40 108.2(2) . . ?
C38 C39 C44 125.6(2) . . ?
C40 C39 C44 125.6(2) . . ?
C38 C39 Rh1 71.34(13) . . ?
C40 C39 Rh1 70.59(12) . . ?
C44 C39 Rh1 130.89(16) . . ?
C39 C40 C36 107.9(2) . . ?
C39 C40 C45 126.3(2) . . ?
C36 C40 C45 125.6(3) . . ?
C39 C40 Rh1 72.45(13) . . ?
C36 C40 Rh1 72.20(13) . . ?
C45 C40 Rh1 124.85(18) . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1056989'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H92 Al2 N4 Rh2, C6 H6'
_chemical_formula_sum            'C72 H98 Al2 N4 Rh2'
_chemical_formula_weight         1279.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.4233(3)
_cell_length_b                   16.5193(3)
_cell_length_c                   23.4839(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.9583(16)
_cell_angle_gamma                90
_cell_volume                     6530.10(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4729
_cell_measurement_theta_min      3.7220
_cell_measurement_theta_max      73.3210

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.672
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            11373
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.749
_diffrn_reflns_theta_max         73.898
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6297
_reflns_number_gt                5458
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_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)+(0.0412P)²+1.6197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6297
_refine_ls_number_parameters     380
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_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
Rh1 Rh 0.43211(2) 0.28597(2) 0.30921(2) 0.02007(7) Uani 1 1 d . . . . .
Al1 Al 0.57249(4) 0.29001(4) 0.29792(3) 0.02062(14) Uani 1 1 d . . . . .
H1 H 0.482(2) 0.214(2) 0.2924(15) 0.043(9) Uiso 1 1 d . . . . .
H2 H 0.472(2) 0.360(2) 0.2920(15) 0.047(9) Uiso 1 1 d . . . . .
N1 N 0.64449(12) 0.20860(12) 0.34590(9) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.72319(15) 0.22158(16) 0.36030(11) 0.0298(5) Uani 1 1 d . . . . .
C2 C 0.75691(15) 0.29780(18) 0.35836(12) 0.0329(6) Uani 1 1 d . . . . .
H2A H 0.8119 0.2990 0.3599 0.039 Uiso 1 1 calc R U . . .
C3 C 0.71837(15) 0.37269(17) 0.35437(11) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.63932(12) 0.38090(13) 0.33690(9) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.78011(16) 0.15219(19) 0.38181(14) 0.0401(6) Uani 1 1 d . . . . .
H4A H 0.7612 0.1038 0.3582 0.060 Uiso 1 1 calc R U . . .
H4B H 0.7829 0.1411 0.4233 0.060 Uiso 1 1 calc R U . . .
H4C H 0.8330 0.1668 0.3779 0.060 Uiso 1 1 calc R U . . .
C5 C 0.77029(17) 0.44587(19) 0.37320(14) 0.0422(7) Uani 1 1 d . . . . .
H5A H 0.7620 0.4672 0.4101 0.063 Uiso 1 1 calc R U . . .
H5B H 0.7565 0.4875 0.3425 0.063 Uiso 1 1 calc R U . . .
H5C H 0.8261 0.4305 0.3792 0.063 Uiso 1 1 calc R U . . .
C6 C 0.61909(14) 0.13388(15) 0.36765(11) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.62107(14) 0.12846(17) 0.42780(11) 0.0300(5) Uani 1 1 d . . . . .
C8 C 0.59680(16) 0.05705(17) 0.44920(12) 0.0332(5) Uani 1 1 d . . . . .
H8A H 0.5985 0.0535 0.4899 0.040 Uiso 1 1 calc R U . . .
C9 C 0.57020(16) -0.00928(17) 0.41317(13) 0.0347(6) Uani 1 1 d . . . . .
C10 C 0.57195(16) -0.00337(17) 0.35458(12) 0.0340(6) Uani 1 1 d . . . . .
H10A H 0.5559 -0.0488 0.3295 0.041 Uiso 1 1 calc R U . . .
C11 C 0.59635(15) 0.06674(16) 0.33097(11) 0.0289(5) Uani 1 1 d . . . . .
C12 C 0.65129(19) 0.19676(19) 0.46951(13) 0.0412(7) Uani 1 1 d . . . . .
H12A H 0.6275 0.2477 0.4520 0.062 Uiso 1 1 calc R U . . .
H12B H 0.7092 0.2001 0.4772 0.062 Uiso 1 1 calc R U . . .
H12C H 0.6369 0.1872 0.5066 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5404(2) -0.08442(19) 0.43678(15) 0.0469(7) Uani 1 1 d . . . . .
H13A H 0.5401 -0.0758 0.4780 0.070 Uiso 1 1 calc R U . . .
H13B H 0.5753 -0.1301 0.4343 0.070 Uiso 1 1 calc R U . . .
H13C H 0.4863 -0.0964 0.4134 0.070 Uiso 1 1 calc R U . . .
C14 C 0.60332(17) 0.06599(17) 0.26847(12) 0.0356(6) Uani 1 1 d . . . . .
H14A H 0.6579 0.0520 0.2681 0.053 Uiso 1 1 calc R U . . .
H14B H 0.5901 0.1197 0.2509 0.053 Uiso 1 1 calc R U . . .
H14C H 0.5666 0.0258 0.2457 0.053 Uiso 1 1 calc R U . . .
C15 C 0.60819(14) 0.46060(15) 0.34471(11) 0.0273(5) Uani 1 1 d . . . . .
C16 C 0.59921(14) 0.52022(16) 0.30124(11) 0.0286(5) Uani 1 1 d . . . . .
C17 C 0.57057(15) 0.59599(16) 0.31201(12) 0.0308(5) Uani 1 1 d . . . . .
H17A H 0.5654 0.6369 0.2829 0.037 Uiso 1 1 calc R U . . .
C18 C 0.54937(16) 0.61393(17) 0.36349(12) 0.0351(6) Uani 1 1 d . . . . .
C19 C 0.56020(18) 0.55414(18) 0.40652(13) 0.0377(6) Uani 1 1 d . . . . .
H19A H 0.5468 0.5655 0.4424 0.045 Uiso 1 1 calc R U . . .
C20 C 0.59006(16) 0.47828(17) 0.39845(11) 0.0319(5) Uani 1 1 d . . . . .
C21 C 0.62018(16) 0.50670(16) 0.24362(12) 0.0328(5) Uani 1 1 d . . . . .
H21A H 0.6278 0.4487 0.2382 0.049 Uiso 1 1 calc R U . . .
H21B H 0.6693 0.5358 0.2440 0.049 Uiso 1 1 calc R U . . .
H21C H 0.5771 0.5268 0.2112 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5157(2) 0.6958(2) 0.37173(15) 0.0470(7) Uani 1 1 d . . . . .
H22A H 0.4798 0.7135 0.3345 0.071 Uiso 1 1 calc R U . . .
H22B H 0.5592 0.7349 0.3840 0.071 Uiso 1 1 calc R U . . .
H22C H 0.4864 0.6923 0.4021 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6041(2) 0.41613(19) 0.44642(13) 0.0444(7) Uani 1 1 d . . . . .
H23A H 0.6607 0.4024 0.4585 0.067 Uiso 1 1 calc R U . . .
H23B H 0.5731 0.3674 0.4319 0.067 Uiso 1 1 calc R U . . .
H23C H 0.5876 0.4379 0.4803 0.067 Uiso 1 1 calc R U . . .
C30 C 0.40615(15) 0.27426(16) 0.40247(11) 0.0292(5) Uani 1 1 d . . . . .
C31 C 0.37308(15) 0.20821(16) 0.36490(11) 0.0286(5) Uani 1 1 d . . . . .
C32 C 0.31200(14) 0.23861(17) 0.31695(11) 0.0283(5) Uani 1 1 d . . . . .
C33 C 0.31047(14) 0.32428(17) 0.32283(11) 0.0295(5) Uani 1 1 d . . . . .
C34 C 0.36990(15) 0.34588(16) 0.37502(11) 0.0288(5) Uani 1 1 d . . . . .
C35 C 0.45549(18) 0.2654(2) 0.46463(12) 0.0387(6) Uani 1 1 d . . . . .
H35A H 0.4884 0.3138 0.4760 0.058 Uiso 1 1 calc R U . . .
H35B H 0.4897 0.2177 0.4676 0.058 Uiso 1 1 calc R U . . .
H35C H 0.4206 0.2589 0.4910 0.058 Uiso 1 1 calc R U . . .
C36 C 0.38989(17) 0.12075(17) 0.37991(13) 0.0359(6) Uani 1 1 d . . . . .
H36A H 0.4468 0.1136 0.3980 0.054 Uiso 1 1 calc R U . . .
H36B H 0.3742 0.0881 0.3439 0.054 Uiso 1 1 calc R U . . .
H36C H 0.3597 0.1033 0.4076 0.054 Uiso 1 1 calc R U . . .
C37 C 0.24873(16) 0.18879(19) 0.27647(13) 0.0380(6) Uani 1 1 d . . . . .
H37A H 0.2730 0.1411 0.2634 0.057 Uiso 1 1 calc R U . . .
H37B H 0.2222 0.2214 0.2422 0.057 Uiso 1 1 calc R U . . .
H37C H 0.2097 0.1714 0.2975 0.057 Uiso 1 1 calc R U . . .
C38 C 0.24406(16) 0.37805(19) 0.28996(13) 0.0387(6) Uani 1 1 d . . . . .
H38A H 0.2341 0.3681 0.2475 0.058 Uiso 1 1 calc R U . . .
H38B H 0.2590 0.4349 0.2983 0.058 Uiso 1 1 calc R U . . .
H38C H 0.1958 0.3663 0.3026 0.058 Uiso 1 1 calc R U . . .
C39 C 0.38097(18) 0.42923(17) 0.40179(13) 0.0378(6) Uani 1 1 d . . . . .
H39A H 0.3770 0.4696 0.3706 0.057 Uiso 1 1 calc R U . . .
H39B H 0.4334 0.4329 0.4298 0.057 Uiso 1 1 calc R U . . .
H39C H 0.3397 0.4395 0.4225 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2336(4) 0.1929(8) 0.4485(4) 0.036(2) Uiso 0.327(8) 1 d G U P A -1
H41A H 0.2203 0.1642 0.4122 0.044 Uiso 0.327(8) 1 calc R U P A -1
C42 C 0.2331(4) 0.2771(8) 0.4485(5) 0.035(2) Uiso 0.327(8) 1 d G U P A -1
H42A H 0.2194 0.3058 0.4122 0.042 Uiso 0.327(8) 1 calc R U P A -1
C43 C 0.2525(5) 0.3191(3) 0.5015(7) 0.046(3) Uiso 0.327(8) 1 d G U P A -1
H43A H 0.2522 0.3766 0.5015 0.055 Uiso 0.327(8) 1 calc R U P A -1
C44 C 0.2725(5) 0.2771(7) 0.5546(5) 0.040(4) Uiso 0.327(8) 1 d G U P A -1
H44A H 0.2858 0.3058 0.5908 0.048 Uiso 0.327(8) 1 calc R U P A -1
C45 C 0.2731(4) 0.1929(7) 0.5546(4) 0.039(2) Uiso 0.327(8) 1 d G U P A -1
H45A H 0.2868 0.1641 0.5908 0.047 Uiso 0.327(8) 1 calc R U P A -1
C46 C 0.2536(4) 0.1509(3) 0.5015(6) 0.040(2) Uiso 0.327(8) 1 d G U P A -1
H46A H 0.2540 0.0933 0.5015 0.048 Uiso 0.327(8) 1 calc R U P A -1
C41' C 0.2343(9) 0.1876(10) 0.4697(11) 0.049(5) Uiso 0.173(8) 1 d G U P A -2
H41B H 0.2263 0.1359 0.4515 0.059 Uiso 0.173(8) 1 calc R U P A -2
C42' C 0.2213(9) 0.2574(17) 0.4354(6) 0.040(5) Uiso 0.173(8) 1 d G U P A -2
H42B H 0.2044 0.2533 0.3937 0.048 Uiso 0.173(8) 1 calc R U P A -2
C43' C 0.2331(10) 0.3330(11) 0.4622(12) 0.056(6) Uiso 0.173(8) 1 d G U P A -2
H43B H 0.2242 0.3807 0.4387 0.067 Uiso 0.173(8) 1 calc R U P A -2
C44' C 0.2579(11) 0.3390(9) 0.5232(12) 0.044(5) Uiso 0.173(8) 1 d G U P A -2
H44B H 0.2659 0.3907 0.5415 0.053 Uiso 0.173(8) 1 calc R U P A -2
C45' C 0.2709(9) 0.2693(16) 0.5575(6) 0.045(9) Uiso 0.173(8) 1 d G U P A -2
H45B H 0.2878 0.2733 0.5993 0.054 Uiso 0.173(8) 1 calc R U P A -2
C46' C 0.2591(8) 0.1936(10) 0.5308(11) 0.029(4) Uiso 0.173(8) 1 d G U P A -2
H46B H 0.2680 0.1460 0.5542 0.034 Uiso 0.173(8) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C31 2.261(2) . ?
Rh1 C32 2.285(2) . ?
Rh1 C33 2.312(2) . ?
Rh1 C34 2.325(2) . ?
Rh1 C30 2.356(2) . ?
Rh1 Al1 2.4973(7) 2_655 ?
Rh1 Al1 2.5282(7) . ?
Al1 N3 1.974(2) . ?
Al1 N1 1.981(2) . ?
Al1 Rh1 2.4973(7) 2_655 ?
Al1 Al1 2.9174(13) 2_655 ?
N1 C1 1.342(3) . ?
N1 C6 1.448(3) . ?
C1 C2 1.395(4) . ?
C1 C4 1.515(4) . ?
C2 C3 1.399(4) . ?
C3 N3 1.339(3) . ?
C3 C5 1.506(4) . ?
N3 C15 1.454(3) . ?
C6 C11 1.397(4) . ?
C6 C7 1.407(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.498(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.505(4) . ?
C10 C11 1.397(4) . ?
C11 C14 1.504(4) . ?
C15 C16 1.398(4) . ?
C15 C20 1.408(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.506(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.391(4) . ?
C18 C22 1.507(4) . ?
C19 C20 1.388(4) . ?
C20 C23 1.497(4) . ?
C30 C34 1.416(4) . ?
C30 C31 1.428(4) . ?
C30 C35 1.498(4) . ?
C31 C32 1.426(4) . ?
C31 C36 1.498(4) . ?
C32 C33 1.423(4) . ?
C32 C37 1.502(4) . ?
C33 C34 1.431(4) . ?
C33 C38 1.504(4) . ?
C34 C39 1.505(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?

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
C31 Rh1 C32 36.56(10) . . ?
C31 Rh1 C33 60.36(9) . . ?
C32 Rh1 C33 36.06(10) . . ?
C31 Rh1 C34 59.85(9) . . ?
C32 Rh1 C34 59.95(9) . . ?
C33 Rh1 C34 35.94(9) . . ?
C31 Rh1 C30 35.95(9) . . ?
C32 Rh1 C30 59.90(9) . . ?
C33 Rh1 C30 59.41(9) . . ?
C34 Rh1 C30 35.20(9) . . ?
C31 Rh1 Al1 134.17(7) . 2_655 ?
C32 Rh1 Al1 107.30(7) . 2_655 ?
C33 Rh1 Al1 109.87(7) . 2_655 ?
C34 Rh1 Al1 139.37(7) . 2_655 ?
C30 Rh1 Al1 167.12(7) . 2_655 ?
C31 Rh1 Al1 132.25(7) . . ?
C32 Rh1 Al1 161.45(7) . . ?
C33 Rh1 Al1 162.47(7) . . ?
C34 Rh1 Al1 133.47(7) . . ?
C30 Rh1 Al1 121.52(7) . . ?
Al1 Rh1 Al1 70.97(2) 2_655 . ?
N3 Al1 N1 92.38(9) . . ?
N3 Al1 Rh1 110.43(6) . 2_655 ?
N1 Al1 Rh1 113.95(7) . 2_655 ?
N3 Al1 Rh1 116.25(7) . . ?
N1 Al1 Rh1 114.22(7) . . ?
Rh1 Al1 Rh1 108.94(2) 2_655 . ?
N3 Al1 Al1 130.34(6) . 2_655 ?
N1 Al1 Al1 137.23(6) . 2_655 ?
Rh1 Al1 Al1 55.01(2) 2_655 2_655 ?
Rh1 Al1 Al1 54.02(2) . 2_655 ?
C1 N1 C6 115.6(2) . . ?
C1 N1 Al1 119.39(17) . . ?
C6 N1 Al1 124.97(15) . . ?
N1 C1 C2 123.2(2) . . ?
N1 C1 C4 120.1(2) . . ?
C2 C1 C4 116.7(2) . . ?
C1 C2 C3 127.0(2) . . ?
N3 C3 C2 123.2(2) . . ?
N3 C3 C5 120.1(3) . . ?
C2 C3 C5 116.6(2) . . ?
C3 N3 C15 116.2(2) . . ?
C3 N3 Al1 120.14(18) . . ?
C15 N3 Al1 123.55(15) . . ?
C11 C6 C7 119.9(2) . . ?
C11 C6 N1 121.5(2) . . ?
C7 C6 N1 118.6(2) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C12 119.4(2) . . ?
C6 C7 C12 121.5(2) . . ?
C9 C8 C7 122.3(2) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C13 121.4(3) . . ?
C8 C9 C13 121.2(3) . . ?
C9 C10 C11 122.6(3) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C14 119.3(2) . . ?
C6 C11 C14 121.8(2) . . ?
C16 C15 C20 120.0(2) . . ?
C16 C15 N3 121.4(2) . . ?
C20 C15 N3 118.6(2) . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 C21 118.5(2) . . ?
C15 C16 C21 123.0(2) . . ?
C18 C17 C16 122.6(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C22 120.3(3) . . ?
C19 C18 C22 121.9(3) . . ?
C20 C19 C18 121.8(3) . . ?
C19 C20 C15 119.2(3) . . ?
C19 C20 C23 120.7(3) . . ?
C15 C20 C23 120.1(3) . . ?
C34 C30 C31 107.2(2) . . ?
C34 C30 C35 127.0(3) . . ?
C31 C30 C35 124.5(2) . . ?
C34 C30 Rh1 71.23(13) . . ?
C31 C30 Rh1 68.41(14) . . ?
C35 C30 Rh1 135.60(19) . . ?
C32 C31 C30 108.6(2) . . ?
C32 C31 C36 125.9(2) . . ?
C30 C31 C36 124.6(2) . . ?
C32 C31 Rh1 72.62(14) . . ?
C30 C31 Rh1 75.63(14) . . ?
C36 C31 Rh1 126.40(18) . . ?
C33 C32 C31 107.6(2) . . ?
C33 C32 C37 125.3(2) . . ?
C31 C32 C37 125.7(3) . . ?
C33 C32 Rh1 73.00(13) . . ?
C31 C32 Rh1 70.81(13) . . ?
C37 C32 Rh1 132.46(18) . . ?
C32 C33 C34 107.7(2) . . ?
C32 C33 C38 124.7(2) . . ?
C34 C33 C38 125.7(3) . . ?
C32 C33 Rh1 70.95(13) . . ?
C34 C33 Rh1 72.55(13) . . ?
C38 C33 Rh1 134.58(18) . . ?
C30 C34 C33 108.7(2) . . ?
C30 C34 C39 125.5(2) . . ?
C33 C34 C39 124.9(3) . . ?
C30 C34 Rh1 73.57(14) . . ?
C33 C34 Rh1 71.51(13) . . ?
C39 C34 Rh1 129.45(17) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C43' C42' C41' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C45' C46' C41' 120.0 . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4

#===END



