# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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/. 
# 
# 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_compound3a
_database_code_depnum_ccdc_archive 'CCDC 1018408'
_audit_update_record             
;
2014-08-07 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
#data_bwu8 

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        Compound3a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.67 H53.33 N5 O4.17 Rh'
_chemical_formula_weight         781.79

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.6494(7)
_cell_length_b                   34.6494(7)
_cell_length_c                   16.6624(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17324.4(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             7392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.491
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37533
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         21.973
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.675
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.675
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.675
_reflns_number_total             4695
_reflns_number_gt                3575
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component perfect inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+844.2532P] 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         4695
_refine_ls_number_parameters     581
_refine_ls_number_restraints     901
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.2580
_refine_ls_wR_factor_gt          0.2441
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.118
_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 0.51925(4) -0.00190(5) 0.11746(6) 0.0532(4) Uani 1 1 d . U . . .
N1 N 0.5183(4) -0.0434(4) 0.0333(6) 0.042(2) Uani 1 1 d . U . . .
C1 C 0.4546(5) -0.0463(6) 0.1445(8) 0.064(3) Uani 1 1 d . U . . .
N2 N 0.4229(5) -0.0431(6) 0.1890(7) 0.075(3) Uani 1 1 d . U . . .
C3 C 0.3841(7) -0.0814(7) 0.1915(10) 0.081(4) Uani 1 1 d . U . . .
H3 H 0.3577 -0.0857 0.2169 0.097 Uiso 1 1 calc R U . . .
C4 C 0.3886(6) -0.1127(7) 0.1525(10) 0.082(4) Uani 1 1 d . U . . .
H4 H 0.3667 -0.1432 0.1462 0.099 Uiso 1 1 calc R U . . .
N5 N 0.4317(4) -0.0912(5) 0.1232(7) 0.063(3) Uani 1 1 d . U . . .
C6 C 0.5803(5) 0.0469(5) 0.0746(7) 0.048(3) Uani 1 1 d . U . . .
N7 N 0.6010(5) 0.0917(4) 0.0875(7) 0.060(3) Uani 1 1 d . U . . .
C8 C 0.6399(6) 0.1127(6) 0.0439(9) 0.066(4) Uani 1 1 d . U . . .
H8 H 0.6602 0.1439 0.0436 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6446(5) 0.0827(5) 0.0021(8) 0.056(3) Uani 1 1 d . U . . .
H9 H 0.6683 0.0878 -0.0330 0.068 Uiso 1 1 calc R U . . .
N10 N 0.6069(3) 0.0419(4) 0.0211(6) 0.038(2) Uani 1 1 d . U . . .
C11 C 0.4488(5) -0.1122(6) 0.0736(10) 0.068(4) Uani 1 1 d . U . . .
C12 C 0.4898(5) -0.0876(5) 0.0330(8) 0.050(3) Uani 1 1 d . U . . .
C13 C 0.5058(5) -0.1118(5) -0.0110(9) 0.053(3) Uani 1 1 d . U . . .
C14 C 0.4816(5) -0.1564(5) -0.0216(12) 0.080(5) Uani 1 1 d . U . . .
H14 H 0.4935 -0.1710 -0.0526 0.096 Uiso 1 1 calc R U . . .
C16 C 0.4253(6) -0.1580(6) 0.0616(14) 0.100(6) Uani 1 1 d . U . . .
H16 H 0.3976 -0.1748 0.0887 0.120 Uiso 1 1 calc R U . . .
C17 C 0.4282(6) -0.0010(7) 0.2203(9) 0.086(5) Uani 1 1 d . U . . .
H17A H 0.4591 0.0228 0.2126 0.129 Uiso 1 1 calc R U . . .
H17B H 0.4081 0.0064 0.1916 0.129 Uiso 1 1 calc R U . . .
H17C H 0.4210 -0.0043 0.2777 0.129 Uiso 1 1 calc R U . . .
C21 C 0.5985(4) 0.0007(4) -0.0127(6) 0.034(2) Uani 1 1 d . U . . .
C22 C 0.5566(4) -0.0380(4) -0.0052(7) 0.037(3) Uani 1 1 d . U . . .
C23 C 0.5496(4) -0.0787(4) -0.0344(7) 0.041(3) Uani 1 1 d . U . . .
C24 C 0.5845(4) -0.0813(4) -0.0755(7) 0.040(3) Uani 1 1 d . U . . .
H24 H 0.5797 -0.1089 -0.0961 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6313(4) -0.0035(4) -0.0527(7) 0.036(3) Uani 1 1 d . U . . .
H26 H 0.6598 0.0224 -0.0587 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5854(7) 0.1166(6) 0.1368(10) 0.088(6) Uani 1 1 d . U . . .
H27A H 0.6074 0.1485 0.1348 0.132 Uiso 1 1 calc R U . . .
H27B H 0.5568 0.1117 0.1158 0.132 Uiso 1 1 calc R U . . .
H27C H 0.5815 0.1062 0.1925 0.132 Uiso 1 1 calc R U . . .
C15 C 0.4396(6) -0.1810(5) 0.0122(14) 0.123(7) Uani 1 1 d D U . . .
C31 C 0.4135(9) -0.2317(8) 0.025(2) 0.122(10) Uani 0.38(2) 1 d D U P A 1
C32 C 0.3750(13) -0.2487(13) 0.084(3) 0.137(14) Uani 0.38(2) 1 d D U P A 1
H32A H 0.3554 -0.2370 0.0692 0.206 Uiso 0.38(2) 1 calc R U P A 1
H32B H 0.3581 -0.2813 0.0826 0.206 Uiso 0.38(2) 1 calc R U P A 1
H32C H 0.3866 -0.2387 0.1383 0.206 Uiso 0.38(2) 1 calc R U P A 1
C33 C 0.3930(16) -0.2535(13) -0.055(3) 0.143(15) Uani 0.38(2) 1 d D U P A 1
H33A H 0.4165 -0.2437 -0.0958 0.214 Uiso 0.38(2) 1 calc R U P A 1
H33B H 0.3781 -0.2860 -0.0497 0.214 Uiso 0.38(2) 1 calc R U P A 1
H33C H 0.3712 -0.2448 -0.0717 0.214 Uiso 0.38(2) 1 calc R U P A 1
C34 C 0.4425(13) -0.2508(11) 0.051(3) 0.116(13) Uani 0.38(2) 1 d D U P A 1
H34A H 0.4679 -0.2406 0.0147 0.175 Uiso 0.38(2) 1 calc R U P A 1
H34B H 0.4534 -0.2408 0.1059 0.175 Uiso 0.38(2) 1 calc R U P A 1
H34C H 0.4249 -0.2835 0.0502 0.175 Uiso 0.38(2) 1 calc R U P A 1
C31B C 0.4089(8) -0.2294(7) -0.0166(17) 0.155(10) Uani 0.62(2) 1 d D U P A 2
C32B C 0.3931(13) -0.2606(10) 0.056(2) 0.185(13) Uani 0.62(2) 1 d D U P A 2
H32D H 0.4190 -0.2570 0.0861 0.277 Uiso 0.62(2) 1 calc R U P A 2
H32E H 0.3749 -0.2532 0.0907 0.277 Uiso 0.62(2) 1 calc R U P A 2
H32F H 0.3754 -0.2915 0.0377 0.277 Uiso 0.62(2) 1 calc R U P A 2
C33B C 0.3668(9) -0.2372(9) -0.059(2) 0.161(12) Uani 0.62(2) 1 d D U P A 2
H33D H 0.3514 -0.2256 -0.0265 0.242 Uiso 0.62(2) 1 calc R U P A 2
H33E H 0.3748 -0.2218 -0.1113 0.242 Uiso 0.62(2) 1 calc R U P A 2
H33F H 0.3471 -0.2692 -0.0682 0.242 Uiso 0.62(2) 1 calc R U P A 2
C34B C 0.4299(10) -0.2485(8) -0.073(2) 0.140(11) Uani 0.62(2) 1 d D U P A 2
H34D H 0.4575 -0.2446 -0.0488 0.210 Uiso 0.62(2) 1 calc R U P A 2
H34E H 0.4090 -0.2803 -0.0812 0.210 Uiso 0.62(2) 1 calc R U P A 2
H34F H 0.4367 -0.2329 -0.1244 0.210 Uiso 0.62(2) 1 calc R U P A 2
C25 C 0.6249(4) -0.0434(4) -0.0846(6) 0.036(3) Uani 1 1 d D U . . .
C35 C 0.6634(4) -0.0442(4) -0.1299(6) 0.046(3) Uani 1 1 d D U . . .
C36 C 0.6672(6) -0.0257(6) -0.2138(8) 0.087(5) Uani 1 1 d D U . . .
H36A H 0.6386 -0.0427 -0.2416 0.131 Uiso 1 1 calc R U . . .
H36B H 0.6751 0.0056 -0.2104 0.131 Uiso 1 1 calc R U . . .
H36C H 0.6903 -0.0280 -0.2436 0.131 Uiso 1 1 calc R U . . .
C37 C 0.7076(4) -0.0178(6) -0.0871(9) 0.079(5) Uani 1 1 d D U . . .
H37A H 0.7053 -0.0297 -0.0329 0.119 Uiso 1 1 calc R U . . .
H37B H 0.7307 -0.0201 -0.1170 0.119 Uiso 1 1 calc R U . . .
H37C H 0.7155 0.0135 -0.0839 0.119 Uiso 1 1 calc R U . . .
C38 C 0.6547(5) -0.0914(5) -0.1400(10) 0.076(4) Uani 1 1 d D U . . .
H38A H 0.6262 -0.1095 -0.1676 0.114 Uiso 1 1 calc R U . . .
H38B H 0.6788 -0.0909 -0.1718 0.114 Uiso 1 1 calc R U . . .
H38C H 0.6536 -0.1043 -0.0871 0.114 Uiso 1 1 calc R U . . .
C40 C 0.5478(5) -0.0217(6) 0.1998(8) 0.056(3) Uani 1 1 d . U . . .
O40 O 0.5584(4) -0.0494(4) 0.1858(6) 0.075(3) Uani 1 1 d . U . . .
C41 C 0.5524(5) 0.0015(6) 0.2718(8) 0.066(4) Uani 1 1 d . U . . .
H41 H 0.5660 -0.0033 0.3174 0.079 Uiso 1 1 calc R U . . .
C42 C 0.5376(5) 0.0302(6) 0.2749(8) 0.067(4) Uani 1 1 d . U . . .
O42 O 0.5200(4) 0.0378(4) 0.2112(6) 0.075(3) Uani 1 1 d . U . . .
C43 C 0.5412(7) 0.0599(7) 0.3487(10) 0.103(6) Uani 1 1 d . U . . .
H43A H 0.5545 0.0527 0.3942 0.155 Uiso 1 1 calc R U . . .
H43B H 0.5599 0.0914 0.3346 0.155 Uiso 1 1 calc R U . . .
H43C H 0.5113 0.0540 0.3636 0.155 Uiso 1 1 calc R U . . .
O50 O 0.4470(8) -0.0927(7) 0.3488(10) 0.183(9) Uani 1 1 d D U . . .
C51 C 0.4580(9) -0.1258(7) 0.3163(11) 0.124(7) Uani 1 1 d D U . . .
H51A H 0.4369 -0.1431 0.2727 0.149 Uiso 1 1 calc R U . . .
H51B H 0.4885 -0.1104 0.2938 0.149 Uiso 1 1 calc R U . . .
C52 C 0.4550(5) -0.1545(5) 0.3784(10) 0.071(4) Uani 1 1 d D U . . .
H52A H 0.4262 -0.1828 0.3755 0.085 Uiso 1 1 calc R U . . .
H52B H 0.4794 -0.1615 0.3737 0.085 Uiso 1 1 calc R U . . .
C53 C 0.4583(8) -0.1334(7) 0.4499(11) 0.116(7) Uani 1 1 d D U . . .
H53A H 0.4868 -0.1257 0.4766 0.139 Uiso 1 1 calc R U . . .
H53B H 0.4335 -0.1534 0.4859 0.139 Uiso 1 1 calc R U . . .
C54 C 0.4564(12) -0.0942(9) 0.4345(13) 0.167(12) Uani 1 1 d D U . . .
H54A H 0.4852 -0.0677 0.4488 0.200 Uiso 1 1 calc R U . . .
H54B H 0.4327 -0.0941 0.4675 0.200 Uiso 1 1 calc R U . . .
O55 O 0.6576(15) 0.1359(12) 0.369(4) 0.25(3) Uani 0.53(4) 1 d D U P B 1
C56 C 0.7011(15) 0.1686(15) 0.403(4) 0.17(2) Uani 0.53(4) 1 d D U P B 1
H56A H 0.6994 0.1673 0.4626 0.203 Uiso 0.53(4) 1 calc R U P B 1
H56B H 0.7242 0.1614 0.3861 0.203 Uiso 0.53(4) 1 calc R U P B 1
C57 C 0.7127(13) 0.2115(13) 0.377(4) 0.16(2) Uani 0.53(4) 1 d D U P B 1
H57A H 0.7206 0.2319 0.4234 0.188 Uiso 0.53(4) 1 calc R U P B 1
H57B H 0.7387 0.2232 0.3405 0.188 Uiso 0.53(4) 1 calc R U P B 1
C58 C 0.6768(15) 0.2089(13) 0.337(3) 0.134(17) Uani 0.53(4) 1 d D U P B 1
H58A H 0.6836 0.2148 0.2795 0.161 Uiso 0.53(4) 1 calc R U P B 1
H58B H 0.6699 0.2314 0.3589 0.161 Uiso 0.53(4) 1 calc R U P B 1
C59 C 0.6400(12) 0.1654(15) 0.349(5) 0.18(2) Uani 0.53(4) 1 d D U P B 1
H59A H 0.6219 0.1550 0.2991 0.216 Uiso 0.53(4) 1 calc R U P B 1
H59B H 0.6209 0.1655 0.3928 0.216 Uiso 0.53(4) 1 calc R U P B 1
O55B O 0.664(3) 0.190(2) 0.308(3) 0.26(3) Uani 0.47(4) 1 d D U P B 2
C56B C 0.670(4) 0.204(3) 0.393(4) 0.25(3) Uani 0.47(4) 1 d D U P B 2
H56C H 0.6987 0.2315 0.4008 0.304 Uiso 0.47(4) 1 calc R U P B 2
H56D H 0.6457 0.2100 0.4099 0.304 Uiso 0.47(4) 1 calc R U P B 2
C57B C 0.668(3) 0.169(3) 0.438(3) 0.23(3) Uani 0.47(4) 1 d D U P B 2
H57C H 0.6855 0.1802 0.4880 0.273 Uiso 0.47(4) 1 calc R U P B 2
H57D H 0.6365 0.1471 0.4533 0.273 Uiso 0.47(4) 1 calc R U P B 2
C58B C 0.685(3) 0.149(3) 0.390(4) 0.22(3) Uani 0.47(4) 1 d D U P B 2
H58C H 0.6690 0.1162 0.3996 0.265 Uiso 0.47(4) 1 calc R U P B 2
H58D H 0.7168 0.1609 0.4017 0.265 Uiso 0.47(4) 1 calc R U P B 2
C59B C 0.679(3) 0.158(3) 0.310(3) 0.23(3) Uani 0.47(4) 1 d D U P B 2
H59C H 0.6570 0.1298 0.2828 0.272 Uiso 0.47(4) 1 calc R U P B 2
H59D H 0.7077 0.1697 0.2803 0.272 Uiso 0.47(4) 1 calc R U P B 2
O60 O 0.658(3) 0.302(3) 0.245(5) 0.15(3) Uani 0.1667 1 d D U P C -1
C61 C 0.690(3) 0.317(6) 0.312(5) 0.12(3) Uani 0.1667 1 d D U P C -1
H61A H 0.7024 0.2973 0.3191 0.144 Uiso 0.1667 1 calc R U P C -1
H61B H 0.7148 0.3477 0.3008 0.144 Uiso 0.1667 1 calc R U P C -1
C62 C 0.667(3) 0.317(3) 0.382(4) 0.08(3) Uani 0.1667 1 d D U P C -1
H62A H 0.6642 0.2936 0.4191 0.094 Uiso 0.1667 1 calc R U P C -1
H62B H 0.6847 0.3464 0.4104 0.094 Uiso 0.1667 1 calc R U P C -1
C63 C 0.626(3) 0.311(6) 0.362(5) 0.11(3) Uani 0.1667 1 d D U P C -1
H63A H 0.6218 0.3346 0.3844 0.128 Uiso 0.1667 1 calc R U P C -1
H63B H 0.6027 0.2818 0.3826 0.128 Uiso 0.1667 1 calc R U P C -1
C64 C 0.624(4) 0.311(6) 0.277(5) 0.13(3) Uani 0.1667 1 d D U P C -1
H64A H 0.6301 0.3408 0.2582 0.152 Uiso 0.1667 1 calc R U P C -1
H64B H 0.5942 0.2885 0.2584 0.152 Uiso 0.1667 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 1.999(10) . ?
Rh1 C40 2.003(14) . ?
Rh1 C1 2.036(17) . ?
Rh1 C6 2.066(15) . ?
Rh1 O42 2.073(10) . ?
N1 C12 1.345(17) . ?
N1 C22 1.397(15) . ?
C1 N2 1.376(18) . ?
C1 N5 1.39(2) . ?
N2 C3 1.34(2) . ?
N2 C17 1.47(2) . ?
C3 C4 1.34(2) . ?
C3 H3 0.9500 . ?
C4 N5 1.382(19) . ?
C4 H4 0.9500 . ?
N5 C11 1.41(2) . ?
C6 N10 1.354(16) . ?
C6 N7 1.360(18) . ?
N7 C8 1.37(2) . ?
N7 C27 1.479(18) . ?
C8 C9 1.33(2) . ?
C8 H8 0.9500 . ?
C9 N10 1.398(18) . ?
C9 H9 0.9500 . ?
N10 C21 1.424(15) . ?
C11 C16 1.39(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.418(19) . ?
C13 C14 1.35(2) . ?
C13 C23 1.424(19) . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C16 C15 1.40(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.384(16) . ?
C21 C22 1.406(17) . ?
C22 C23 1.395(17) . ?
C23 C24 1.431(17) . ?
C24 C25 1.366(17) . ?
C24 H24 0.9500 . ?
C26 C25 1.392(17) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 C31 1.54(2) . ?
C15 C31B 1.55(2) . ?
C31 C32 1.518(17) . ?
C31 C34 1.518(17) . ?
C31 C33 1.528(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C33B 1.523(17) . ?
C31B C34B 1.525(16) . ?
C31B C32B 1.529(16) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C25 C35 1.546(15) . ?
C35 C37 1.514(13) . ?
C35 C36 1.516(13) . ?
C35 C38 1.519(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 O40 1.209(17) . ?
C40 C41 1.41(2) . ?
C41 C42 1.33(2) . ?
C41 H41 0.9500 . ?
C42 O42 1.314(17) . ?
C42 C43 1.57(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O50 C54 1.471(19) . ?
O50 C51 1.482(19) . ?
C51 C52 1.405(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.37(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.417(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O55 C59 1.47(2) . ?
O55 C56 1.47(2) . ?
C56 C57 1.40(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.37(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.42(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O55B C59B 1.47(2) . ?
O55B C56B 1.48(2) . ?
C56B C57B 1.41(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.37(3) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.41(2) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
O60 C61 1.47(2) . ?
O60 C64 1.48(2) . ?
C61 C62 1.41(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.37(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.41(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 C40 93.9(5) . . ?
N1 Rh1 C1 89.8(6) . . ?
C40 Rh1 C1 97.8(6) . . ?
N1 Rh1 C6 89.3(5) . . ?
C40 Rh1 C6 92.2(6) . . ?
C1 Rh1 C6 170.0(5) . . ?
N1 Rh1 O42 175.7(4) . . ?
C40 Rh1 O42 82.3(5) . . ?
C1 Rh1 O42 88.8(6) . . ?
C6 Rh1 O42 92.8(5) . . ?
C12 N1 C22 105.1(11) . . ?
C12 N1 Rh1 124.1(9) . . ?
C22 N1 Rh1 123.5(9) . . ?
N2 C1 N5 101.2(14) . . ?
N2 C1 Rh1 132.9(15) . . ?
N5 C1 Rh1 125.8(10) . . ?
C3 N2 C1 112.5(17) . . ?
C3 N2 C17 122.7(14) . . ?
C1 N2 C17 124.2(17) . . ?
N2 C3 C4 109.0(17) . . ?
N2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
C3 C4 N5 105.4(19) . . ?
C3 C4 H4 127.3 . . ?
N5 C4 H4 127.3 . . ?
C4 N5 C1 111.8(14) . . ?
C4 N5 C11 123.2(16) . . ?
C1 N5 C11 124.9(13) . . ?
N10 C6 N7 104.2(12) . . ?
N10 C6 Rh1 127.3(10) . . ?
N7 C6 Rh1 128.3(10) . . ?
C6 N7 C8 109.9(12) . . ?
C6 N7 C27 127.9(14) . . ?
C8 N7 C27 122.1(14) . . ?
C9 C8 N7 109.4(15) . . ?
C9 C8 H8 125.3 . . ?
N7 C8 H8 125.3 . . ?
C8 C9 N10 104.8(14) . . ?
C8 C9 H9 127.6 . . ?
N10 C9 H9 127.6 . . ?
C6 N10 C9 111.8(11) . . ?
C6 N10 C21 125.3(12) . . ?
C9 N10 C21 122.9(11) . . ?
C16 C11 C12 117.3(16) . . ?
C16 C11 N5 121.0(15) . . ?
C12 C11 N5 121.7(15) . . ?
N1 C12 C11 129.0(14) . . ?
N1 C12 C13 113.1(12) . . ?
C11 C12 C13 117.7(14) . . ?
C14 C13 C12 122.6(14) . . ?
C14 C13 C23 133.5(14) . . ?
C12 C13 C23 103.9(13) . . ?
C13 C14 C15 120.9(16) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C11 C16 C15 124.2(16) . . ?
C11 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 117.1(12) . . ?
C26 C21 N10 121.9(12) . . ?
C22 C21 N10 121.0(11) . . ?
C23 C22 N1 110.5(12) . . ?
C23 C22 C21 120.4(11) . . ?
N1 C22 C21 129.0(12) . . ?
C22 C23 C13 107.2(11) . . ?
C22 C23 C24 120.4(12) . . ?
C13 C23 C24 132.3(13) . . ?
C25 C24 C23 119.0(12) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C21 C26 C25 123.8(12) . . ?
C21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C15 C16 116.8(16) . . ?
C14 C15 C31 126.8(17) . . ?
C16 C15 C31 113.2(17) . . ?
C14 C15 C31B 118.9(17) . . ?
C16 C15 C31B 123.5(16) . . ?
C32 C31 C34 106.9(19) . . ?
C32 C31 C33 105.9(19) . . ?
C34 C31 C33 106.3(19) . . ?
C32 C31 C15 116(2) . . ?
C34 C31 C15 113.5(19) . . ?
C33 C31 C15 107.7(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33B C31B C34B 104.9(18) . . ?
C33B C31B C32B 105.8(18) . . ?
C34B C31B C32B 105.0(17) . . ?
C33B C31B C15 114.6(17) . . ?
C34B C31B C15 116.3(17) . . ?
C32B C31B C15 109.3(17) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C24 C25 C26 119.4(11) . . ?
C24 C25 C35 121.0(11) . . ?
C26 C25 C35 119.7(11) . . ?
C37 C35 C36 109.3(11) . . ?
C37 C35 C38 107.3(11) . . ?
C36 C35 C38 106.4(11) . . ?
C37 C35 C25 112.4(10) . . ?
C36 C35 C25 109.6(10) . . ?
C38 C35 C25 111.6(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O40 C40 C41 128.6(14) . . ?
O40 C40 Rh1 122.5(11) . . ?
C41 C40 Rh1 108.9(11) . . ?
C42 C41 C40 118.9(14) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
O42 C42 C41 120.7(14) . . ?
O42 C42 C43 113.2(15) . . ?
C41 C42 C43 126.0(15) . . ?
C42 O42 Rh1 109.2(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54 O50 C51 100.3(16) . . ?
C52 C51 O50 108.9(15) . . ?
C52 C51 H51A 109.9 . . ?
O50 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
O50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 107.7(13) . . ?
C53 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 108.8(14) . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 O50 109.2(16) . . ?
C53 C54 H54A 109.8 . . ?
O50 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
O50 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
C59 O55 C56 100(2) . . ?
C57 C56 O55 109(2) . . ?
C57 C56 H56A 109.8 . . ?
O55 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C56 108.2(17) . . ?
C58 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C57 C58 C59 108.0(18) . . ?
C57 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C58 C59 O55 108(2) . . ?
C58 C59 H59A 110.2 . . ?
O55 C59 H59A 110.2 . . ?
C58 C59 H59B 110.2 . . ?
O55 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C59B O55B C56B 101(2) . . ?
C57B C56B O55B 107(3) . . ?
C57B C56B H56C 110.3 . . ?
O55B C56B H56C 110.3 . . ?
C57B C56B H56D 110.3 . . ?
O55B C56B H56D 110.3 . . ?
H56C C56B H56D 108.6 . . ?
C58B C57B C56B 106(2) . . ?
C58B C57B H57C 110.5 . . ?
C56B C57B H57C 110.5 . . ?
C58B C57B H57D 110.5 . . ?
C56B C57B H57D 110.5 . . ?
H57C C57B H57D 108.7 . . ?
C57B C58B C59B 108(2) . . ?
C57B C58B H58C 110.2 . . ?
C59B C58B H58C 110.2 . . ?
C57B C58B H58D 110.2 . . ?
C59B C58B H58D 110.2 . . ?
H58C C58B H58D 108.5 . . ?
C58B C59B O55B 109(2) . . ?
C58B C59B H59C 109.8 . . ?
O55B C59B H59C 109.8 . . ?
C58B C59B H59D 109.8 . . ?
O55B C59B H59D 109.8 . . ?
H59C C59B H59D 108.3 . . ?
C61 O60 C64 100(3) . . ?
C62 C61 O60 109(2) . . ?
C62 C61 H61A 109.9 . . ?
O60 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
O60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C63 C62 C61 108.6(18) . . ?
C63 C62 H62A 110.0 . . ?
C61 C62 H62A 110.0 . . ?
C63 C62 H62B 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 108(2) . . ?
C62 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 O60 108(3) . . ?
C63 C64 H64A 110.1 . . ?
O60 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
O60 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C1 N2 C3 -2.6(16) . . . . ?
Rh1 C1 N2 C3 -179.4(11) . . . . ?
N5 C1 N2 C17 -173.8(12) . . . . ?
Rh1 C1 N2 C17 9(2) . . . . ?
C1 N2 C3 C4 3.2(18) . . . . ?
C17 N2 C3 C4 174.6(13) . . . . ?
N2 C3 C4 N5 -2.2(18) . . . . ?
C3 C4 N5 C1 0.6(17) . . . . ?
C3 C4 N5 C11 -175.8(13) . . . . ?
N2 C1 N5 C4 1.2(15) . . . . ?
Rh1 C1 N5 C4 178.2(10) . . . . ?
N2 C1 N5 C11 177.5(12) . . . . ?
Rh1 C1 N5 C11 -5(2) . . . . ?
N10 C6 N7 C8 -1.4(15) . . . . ?
Rh1 C6 N7 C8 -176.0(10) . . . . ?
N10 C6 N7 C27 175.8(13) . . . . ?
Rh1 C6 N7 C27 1(2) . . . . ?
C6 N7 C8 C9 0.7(17) . . . . ?
C27 N7 C8 C9 -176.6(14) . . . . ?
N7 C8 C9 N10 0.3(16) . . . . ?
N7 C6 N10 C9 1.6(14) . . . . ?
Rh1 C6 N10 C9 176.3(9) . . . . ?
N7 C6 N10 C21 -178.4(10) . . . . ?
Rh1 C6 N10 C21 -3.7(17) . . . . ?
C8 C9 N10 C6 -1.2(16) . . . . ?
C8 C9 N10 C21 178.8(11) . . . . ?
C4 N5 C11 C16 -10(2) . . . . ?
C1 N5 C11 C16 173.9(16) . . . . ?
C4 N5 C11 C12 168.3(14) . . . . ?
C1 N5 C11 C12 -8(2) . . . . ?
C22 N1 C12 C11 170.0(14) . . . . ?
Rh1 N1 C12 C11 19(2) . . . . ?
C22 N1 C12 C13 -5.7(15) . . . . ?
Rh1 N1 C12 C13 -156.4(9) . . . . ?
C16 C11 C12 N1 178.8(16) . . . . ?
N5 C11 C12 N1 0(2) . . . . ?
C16 C11 C12 C13 -6(2) . . . . ?
N5 C11 C12 C13 175.8(13) . . . . ?
N1 C12 C13 C14 -177.2(15) . . . . ?
C11 C12 C13 C14 7(2) . . . . ?
N1 C12 C13 C23 4.3(16) . . . . ?
C11 C12 C13 C23 -172.0(13) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C23 C13 C14 C15 176.6(18) . . . . ?
C12 C11 C16 C15 0(3) . . . . ?
N5 C11 C16 C15 178.6(19) . . . . ?
C6 N10 C21 C26 -165.5(11) . . . . ?
C9 N10 C21 C26 14.5(17) . . . . ?
C6 N10 C21 C22 13.1(17) . . . . ?
C9 N10 C21 C22 -166.9(11) . . . . ?
C12 N1 C22 C23 4.9(13) . . . . ?
Rh1 N1 C22 C23 155.8(8) . . . . ?
C12 N1 C22 C21 -171.4(12) . . . . ?
Rh1 N1 C22 C21 -20.5(17) . . . . ?
C26 C21 C22 C23 2.5(16) . . . . ?
N10 C21 C22 C23 -176.2(10) . . . . ?
C26 C21 C22 N1 178.5(11) . . . . ?
N10 C21 C22 N1 -0.2(18) . . . . ?
N1 C22 C23 C13 -2.4(14) . . . . ?
C21 C22 C23 C13 174.3(11) . . . . ?
N1 C22 C23 C24 -179.4(10) . . . . ?
C21 C22 C23 C24 -2.7(18) . . . . ?
C14 C13 C23 C22 -179.3(18) . . . . ?
C12 C13 C23 C22 -1.0(14) . . . . ?
C14 C13 C23 C24 -3(3) . . . . ?
C12 C13 C23 C24 175.5(13) . . . . ?
C22 C23 C24 C25 0.8(18) . . . . ?
C13 C23 C24 C25 -175.3(13) . . . . ?
C22 C21 C26 C25 -0.5(17) . . . . ?
N10 C21 C26 C25 178.1(10) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C13 C14 C15 C31 -162(2) . . . . ?
C13 C14 C15 C31B 166.3(19) . . . . ?
C11 C16 C15 C14 5(4) . . . . ?
C11 C16 C15 C31 166(2) . . . . ?
C11 C16 C15 C31B -165(2) . . . . ?
C14 C15 C31 C32 163(3) . . . . ?
C16 C15 C31 C32 4(3) . . . . ?
C31B C15 C31 C32 -115(4) . . . . ?
C14 C15 C31 C34 39(3) . . . . ?
C16 C15 C31 C34 -120(3) . . . . ?
C31B C15 C31 C34 121(4) . . . . ?
C14 C15 C31 C33 -79(3) . . . . ?
C16 C15 C31 C33 122(3) . . . . ?
C31B C15 C31 C33 4(3) . . . . ?
C14 C15 C31B C33B -115(2) . . . . ?
C16 C15 C31B C33B 55(3) . . . . ?
C31 C15 C31B C33B 130(4) . . . . ?
C14 C15 C31B C34B 8(3) . . . . ?
C16 C15 C31B C34B 178(2) . . . . ?
C31 C15 C31B C34B -107(4) . . . . ?
C14 C15 C31B C32B 127(2) . . . . ?
C16 C15 C31B C32B -64(3) . . . . ?
C31 C15 C31B C32B 12(3) . . . . ?
C23 C24 C25 C26 1.2(17) . . . . ?
C23 C24 C25 C35 -178.8(10) . . . . ?
C21 C26 C25 C24 -1.3(18) . . . . ?
C21 C26 C25 C35 178.7(10) . . . . ?
C24 C25 C35 C37 -136.2(12) . . . . ?
C26 C25 C35 C37 43.7(15) . . . . ?
C24 C25 C35 C36 102.0(14) . . . . ?
C26 C25 C35 C36 -78.0(14) . . . . ?
C24 C25 C35 C38 -15.6(15) . . . . ?
C26 C25 C35 C38 164.4(11) . . . . ?
O40 C40 C41 C42 -178.6(17) . . . . ?
Rh1 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 O42 -2(3) . . . . ?
C40 C41 C42 C43 -178.1(17) . . . . ?
C41 C42 O42 Rh1 1(2) . . . . ?
C43 C42 O42 Rh1 178.1(12) . . . . ?
C54 O50 C51 C52 22(3) . . . . ?
O50 C51 C52 C53 -20(3) . . . . ?
C51 C52 C53 C54 9(3) . . . . ?
C52 C53 C54 O50 6(3) . . . . ?
C51 O50 C54 C53 -17(3) . . . . ?
C59 O55 C56 C57 -20(7) . . . . ?
O55 C56 C57 C58 8(8) . . . . ?
C56 C57 C58 C59 9(8) . . . . ?
C57 C58 C59 O55 -22(8) . . . . ?
C56 O55 C59 C58 25(7) . . . . ?
C59B O55B C56B C57B -25(9) . . . . ?
O55B C56B C57B C58B 32(8) . . . . ?
C56B C57B C58B C59B -25(10) . . . . ?
C57B C58B C59B O55B 9(11) . . . . ?
C56B O55B C59B C58B 10(11) . . . . ?
C64 O60 C61 C62 22(10) . . . . ?
O60 C61 C62 C63 -11(12) . . . . ?
C61 C62 C63 C64 -6(12) . . . . ?
C62 C63 C64 O60 21(11) . . . . ?
C61 O60 C64 C63 -26(10) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.110

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_THETM01_bwu8                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Thats regrettable, but its the truth. Despite trying many 
crystals and using low temperatures and elongated irradiation times 
0.95  is the best resolution we could get. This may affect the 
precision of the geometric parameters, however we didn't draw any 
geometric conclusions overstressing the given accurateness. 
;
_vrf_PLAT411_bwu8                
;
PROBLEM: Short Inter H...H Contact H8 .. H52B .. 1.35 Ang.
RESPONSE: The hydrogen atoms involved in these contacts belong to 
disordered parts of the ligand or/and massively disordered solvent 
THF molecules. Especially the model of the disordered THF is not to 
be taken as a reliable molecule model with correct geometry and atom 
assignment but more as a dummy model to swap up the found electron 
density as reasonable as possible. We could have squeezed the solvent 
electron density avoiding this alert but also hiding to some extent 
the disordered solvent problematic. 
;
_vrf_PLAT413_bwu8                
;
PROBLEM: Short Inter XH3 .. XHn H34D .. H52A .. 1.73 Ang.
RESPONSE: The hydrogen atoms involved in these contacts belong to 
disordered parts of the ligand or/and massively disordered solvent 
THF molecules. Especially the model of the disordered THF is not to 
be taken as a reliable molecule model with correct geometry and atom 
assignment but more as a dummy model to swap up the found electron 
density as reasonable as possible. We could have squeezed the solvent 
electron density avoiding this alert but also hiding to some extent 
the disordered solvent problematic. 
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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/. 
# 
# 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_compound3b
_database_code_depnum_ccdc_archive 'CCDC 1018409'
_audit_update_record             
;
2014-08-07 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
#data_eva151b_a_sq

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Compound3b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C35 H42 N5 O2 Rh), C4 H8 O'
_chemical_formula_sum            'C109 H134 N15 O7 Rh3'
_chemical_formula_weight         2075.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   21.7612(5)
_cell_length_b                   21.6015(5)
_cell_length_c                   23.3468(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.0110(7)
_cell_angle_gamma                90
_cell_volume                     10974.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.98

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             4336
_exptl_transmission_factor_min   0.9188
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2012/1, Bruker 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\muS Microsource'
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_measurement_device_type  'SMART APEX II Duo'
_diffrn_measurement_method       'ω/π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            262129
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             19427
_reflns_number_gt                14852
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
 
 Solvent disorder: The structure contains a region with heavily 
 disordered solvent molecules. These could be identified from the 
 shape to be a pentane and a thf molecule. The two add up to 144 
 electrons. The Squeeze procedure reports the equivalent of 167 
 electrons per asymmetric unit, in total 344 electrons. 

 Molecule disorder: the alkyl product suffers from disorder in 
 all three molecules. The current model still suffers from large 
 displacement parameters, in particular at the terminal end of the 
 alkyl product, also the C-C-distances in those regions suffer from 
 large variations.    
;

_computing_data_collection       'APEX2, Bruker 2012'
_computing_cell_refinement       'SAINT, Bruker 2012'
_computing_data_reduction        'SAINT, Bruker 2012'
_computing_structure_solution    'AUTOSTRUCTURE, Bruker 2012'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.3, CCDC 2013'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+31.3792P] 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         19427
_refine_ls_number_parameters     1288
_refine_ls_number_restraints     1333
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_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
Rh3 Rh 0.54727(2) 0.39797(2) 0.49704(2) 0.03186(10) Uani 1 1 d . U . . .
C37F C 0.595(2) 0.2480(13) 0.6770(19) 0.132(4) Uani 0.449(11) 1 d D U P A 1
H37A H 0.5968 0.2489 0.7194 0.159 Uiso 0.449(11) 1 calc R U P A 1
H37B H 0.5554 0.2300 0.6652 0.159 Uiso 0.449(11) 1 calc R U P A 1
C38F C 0.6473(10) 0.2094(10) 0.6540(11) 0.124(7) Uani 0.449(11) 1 d D U P A 1
H38A H 0.6571 0.2230 0.6146 0.148 Uiso 0.449(11) 1 calc R U P A 1
H38B H 0.6842 0.2159 0.6780 0.148 Uiso 0.449(11) 1 calc R U P A 1
C39F C 0.6321(13) 0.1454(10) 0.6534(12) 0.166(10) Uani 0.449(11) 1 d D U P A 1
H39A H 0.6664 0.1218 0.6371 0.249 Uiso 0.449(11) 1 calc R U P A 1
H39B H 0.5953 0.1389 0.6301 0.249 Uiso 0.449(11) 1 calc R U P A 1
H39C H 0.6243 0.1313 0.6926 0.249 Uiso 0.449(11) 1 calc R U P A 1
C37G C 0.5862(17) 0.2479(12) 0.6748(15) 0.132(4) Uani 0.551(11) 1 d D U P A 2
H37C H 0.5410 0.2451 0.6791 0.159 Uiso 0.551(11) 1 calc R U P A 2
H37D H 0.5980 0.2186 0.6441 0.159 Uiso 0.551(11) 1 calc R U P A 2
C38G C 0.6146(12) 0.2250(11) 0.7299(8) 0.172(9) Uani 0.551(11) 1 d D U P A 2
H38C H 0.6599 0.2224 0.7271 0.206 Uiso 0.551(11) 1 calc R U P A 2
H38D H 0.5980 0.1841 0.7411 0.206 Uiso 0.551(11) 1 calc R U P A 2
C39G C 0.5946(14) 0.2756(13) 0.7716(10) 0.208(12) Uani 0.551(11) 1 d D U P A 2
H39D H 0.6024 0.2620 0.8110 0.313 Uiso 0.551(11) 1 calc R U P A 2
H39E H 0.5506 0.2838 0.7667 0.313 Uiso 0.551(11) 1 calc R U P A 2
H39F H 0.6179 0.3135 0.7639 0.313 Uiso 0.551(11) 1 calc R U P A 2
Rh2 Rh 0.46938(2) 0.03332(2) 0.39431(2) 0.03484(10) Uani 1 1 d . U . . .
C39A C 0.2108(11) 0.1223(9) 0.5001(9) 0.320(13) Uani 1 1 d D U . . .
H39G H 0.2051 0.0775 0.5043 0.384 Uiso 1 1 calc R U . . .
H39H H 0.2471 0.1303 0.4763 0.384 Uiso 1 1 calc R U . . .
H39I H 0.2165 0.1411 0.5379 0.384 Uiso 1 1 calc R U . . .
C28A C 0.1556(8) 0.7700(6) 0.3634(5) 0.204(6) Uani 1 1 d . U . . .
H28A H 0.1428 0.7993 0.3337 0.306 Uiso 1 1 calc R U . . .
H28B H 0.1973 0.7801 0.3761 0.306 Uiso 1 1 calc R U . . .
H28C H 0.1274 0.7726 0.3960 0.306 Uiso 1 1 calc R U . . .
C30C C 0.6682(2) 0.3767(3) 0.1831(2) 0.0512(13) Uani 1 1 d . U . . .
H30A H 0.6839 0.3644 0.1455 0.077 Uiso 1 1 calc R U . . .
H30B H 0.7010 0.3731 0.2117 0.077 Uiso 1 1 calc R U . . .
H30C H 0.6538 0.4196 0.1815 0.077 Uiso 1 1 calc R U . . .
Rh1 Rh 0.07630(2) 0.43819(2) 0.50549(2) 0.04422(12) Uani 1 1 d . U . . .
N4 N 0.51355(15) 0.40508(15) 0.41734(15) 0.0276(7) Uani 1 1 d . U . . .
N5C N 0.40786(17) 0.42619(17) 0.49729(16) 0.0328(8) Uani 1 1 d . U . . .
C38A C 0.1580(12) 0.1483(8) 0.4734(11) 0.318(12) Uani 1 1 d D U . . .
H38E H 0.1213 0.1395 0.4970 0.382 Uiso 1 1 calc R U . . .
H38F H 0.1519 0.1288 0.4354 0.382 Uiso 1 1 calc R U . . .
N10C N 0.64952(16) 0.38907(17) 0.40522(17) 0.0342(8) Uani 1 1 d . U . . .
O1A O 0.20304(16) 0.4712(2) 0.50760(17) 0.0601(10) Uani 1 1 d . U . . .
N2C N 0.44548(19) 0.44347(17) 0.58071(16) 0.0372(9) Uani 1 1 d . U . . .
O2B O 0.37925(17) 0.06387(18) 0.39342(16) 0.0547(9) Uani 1 1 d . U . . .
C37A C 0.1654(10) 0.2220(7) 0.4655(7) 0.270(9) Uani 1 1 d D U . . .
H37E H 0.2096 0.2327 0.4632 0.324 Uiso 1 1 calc R U . . .
H37F H 0.1456 0.2350 0.4293 0.324 Uiso 1 1 calc R U . . .
N5B N 0.55666(18) 0.12694(17) 0.33690(16) 0.0375(9) Uani 1 1 d . U . . .
N00B N 0.55540(16) 0.00059(16) 0.38880(16) 0.0312(8) Uani 1 1 d . U . . .
O1C O 0.50990(18) 0.27586(17) 0.46505(17) 0.0557(10) Uani 1 1 d . U . . .
O2C O 0.58045(17) 0.38480(19) 0.57786(16) 0.0567(10) Uani 1 1 d . U . . .
N10B N 0.48488(17) -0.09076(16) 0.45778(16) 0.0323(8) Uani 1 1 d . U . . .
N7C N 0.68957(18) 0.40615(19) 0.48800(18) 0.0418(9) Uani 1 1 d . U . . .
N7B N 0.40109(17) -0.04697(18) 0.48457(16) 0.0367(9) Uani 1 1 d . U . . .
N10A N 0.07163(18) 0.4852(2) 0.63032(17) 0.0425(9) Uani 1 1 d . U . . .
N2B N 0.4740(2) 0.17303(19) 0.36185(18) 0.0469(10) Uani 1 1 d . U . . .
C18C C 0.45225(19) 0.40349(19) 0.40286(19) 0.0295(9) Uani 1 1 d . U . . .
C24C C 0.54398(19) 0.38947(19) 0.36800(19) 0.0287(9) Uani 1 1 d . U . . .
O1B O 0.47797(19) -0.0408(2) 0.29564(16) 0.0686(12) Uani 1 1 d . U . . .
N1A N 0.07782(17) 0.5301(2) 0.50807(17) 0.0433(9) Uani 1 1 d . U . . .
N7A N 0.04714(18) 0.3888(2) 0.62794(18) 0.0453(10) Uani 1 1 d . U . . .
N5A N 0.08280(18) 0.4936(2) 0.38461(18) 0.0507(10) Uani 1 1 d . U . . .
C23C C 0.60737(19) 0.37932(19) 0.35933(19) 0.0294(9) Uani 1 1 d . U . . .
C13C C 0.4006(2) 0.4117(2) 0.4382(2) 0.0338(10) Uani 1 1 d . U . . .
C19C C 0.50403(19) 0.38075(19) 0.32135(18) 0.0278(9) Uani 1 1 d . U . . .
C1C C 0.4615(2) 0.4221(2) 0.5280(2) 0.0337(10) Uani 1 1 d . U . . .
O2A O 0.0780(2) 0.3423(2) 0.50354(17) 0.0683(11) Uani 1 1 d . U . . .
N2A N 0.06055(19) 0.3969(2) 0.37846(19) 0.0521(11) Uani 1 1 d . U . . .
C17C C 0.4432(2) 0.3896(2) 0.3449(2) 0.0328(10) Uani 1 1 d . U . . .
C6C C 0.6347(2) 0.3939(2) 0.4622(2) 0.0349(10) Uani 1 1 d . U . . .
C22C C 0.62744(19) 0.3614(2) 0.30604(19) 0.0331(10) Uani 1 1 d . U . . .
H22C H 0.6700 0.3536 0.3009 0.040 Uiso 1 1 calc R U . . .
C21C C 0.5877(2) 0.3540(2) 0.2585(2) 0.0331(10) Uani 1 1 d . U . . .
C29C C 0.6141(2) 0.3339(2) 0.2001(2) 0.0367(10) Uani 1 1 d . U . . .
C18B C 0.5994(2) 0.02334(19) 0.35180(19) 0.0313(9) Uani 1 1 d . U . . .
C20C C 0.52548(19) 0.3643(2) 0.26719(19) 0.0312(9) Uani 1 1 d . U . . .
H20C H 0.4975 0.3603 0.2362 0.037 Uiso 1 1 calc R U . . .
C17B C 0.6459(2) -0.0207(2) 0.34003(19) 0.0331(10) Uani 1 1 d . U . . .
C6B C 0.4490(2) -0.0401(2) 0.44696(19) 0.0350(10) Uani 1 1 d . U . . .
C3C C 0.3841(2) 0.4593(2) 0.5828(2) 0.0419(11) Uani 1 1 d . U . . .
H3C H 0.3629 0.4751 0.6152 0.050 Uiso 1 1 calc R U . . .
C24B C 0.5721(2) -0.0603(2) 0.39851(19) 0.0319(10) Uani 1 1 d . U . . .
C4C C 0.3600(2) 0.4487(2) 0.5316(2) 0.0392(11) Uani 1 1 d . U . . .
H4C H 0.3185 0.4551 0.5204 0.047 Uiso 1 1 calc R U . . .
C16B C 0.6946(2) -0.0073(2) 0.30359(19) 0.0343(10) Uani 1 1 d . U . . .
H16B H 0.7258 -0.0372 0.2966 0.041 Uiso 1 1 calc R U . . .
C19B C 0.6279(2) -0.0757(2) 0.37103(19) 0.0331(10) Uani 1 1 d . U . . .
C15B C 0.6973(2) 0.0510(2) 0.2773(2) 0.0354(10) Uani 1 1 d . U . . .
C6A C 0.0647(2) 0.4366(3) 0.5930(2) 0.0425(11) Uani 1 1 d . U . . .
C20B C 0.6534(2) -0.1346(2) 0.3768(2) 0.0378(11) Uani 1 1 d . U . . .
H20B H 0.6916 -0.1438 0.3590 0.045 Uiso 1 1 calc R U . . .
C13B C 0.6027(2) 0.0814(2) 0.32569(19) 0.0341(10) Uani 1 1 d . U . . .
C9C C 0.7120(2) 0.3984(2) 0.3966(2) 0.0429(11) Uani 1 1 d . U . . .
H9C H 0.7331 0.3973 0.3610 0.051 Uiso 1 1 calc R U . . .
C23B C 0.5415(2) -0.1052(2) 0.43029(19) 0.0321(10) Uani 1 1 d . U . . .
C14B C 0.6510(2) 0.0935(2) 0.2889(2) 0.0359(10) Uani 1 1 d . U . . .
H14B H 0.6526 0.1328 0.2707 0.043 Uiso 1 1 calc R U . . .
C14C C 0.3431(2) 0.4068(2) 0.4138(2) 0.0456(12) Uani 1 1 d . U . . .
H14C H 0.3081 0.4118 0.4377 0.055 Uiso 1 1 calc R U . . .
C1B C 0.4992(2) 0.1153(2) 0.3586(2) 0.0385(11) Uani 1 1 d . U . . .
C22B C 0.5670(2) -0.1637(2) 0.4343(2) 0.0369(11) Uani 1 1 d . U . . .
H22B H 0.5456 -0.1945 0.4555 0.044 Uiso 1 1 calc R U . . .
C31C C 0.6385(2) 0.2674(2) 0.2045(2) 0.0459(12) Uani 1 1 d . U . . .
H31A H 0.6047 0.2393 0.2141 0.069 Uiso 1 1 calc R U . . .
H31B H 0.6700 0.2653 0.2345 0.069 Uiso 1 1 calc R U . . .
H31C H 0.6565 0.2551 0.1678 0.069 Uiso 1 1 calc R U . . .
C21B C 0.6233(2) -0.1796(2) 0.4083(2) 0.0397(11) Uani 1 1 d . U . . .
C18A C 0.0933(2) 0.5685(3) 0.4633(2) 0.0461(12) Uani 1 1 d . U . . .
C16C C 0.3851(2) 0.3860(2) 0.3208(2) 0.0441(12) Uani 1 1 d . U . . .
H16C H 0.3804 0.3776 0.2811 0.053 Uiso 1 1 calc R U . . .
C33A C 0.1670(2) 0.4278(3) 0.5092(2) 0.0478(12) Uani 1 1 d . U . . .
C13A C 0.0978(2) 0.5531(3) 0.4045(2) 0.0480(12) Uani 1 1 d . U . . .
C23A C 0.0866(2) 0.5465(3) 0.6149(2) 0.0415(11) Uani 1 1 d . U . . .
C9B C 0.4595(2) -0.1277(2) 0.50113(19) 0.0371(10) Uani 1 1 d . U . . .
H9B H 0.4759 -0.1650 0.5163 0.045 Uiso 1 1 calc R U . . .
C1A C 0.0752(2) 0.4416(3) 0.4175(2) 0.0481(12) Uani 1 1 d . U . . .
C29B C 0.6473(3) -0.2463(2) 0.4153(2) 0.0494(13) Uani 1 1 d . U . . .
C11C C 0.4847(3) 0.4509(2) 0.6308(2) 0.0483(13) Uani 1 1 d . U . . .
H11A H 0.4675 0.4829 0.6558 0.073 Uiso 1 1 calc R U . . .
H11B H 0.5260 0.4631 0.6186 0.073 Uiso 1 1 calc R U . . .
H11C H 0.4869 0.4116 0.6517 0.073 Uiso 1 1 calc R U . . .
C35C C 0.5812(3) 0.3299(3) 0.5958(2) 0.0545(13) Uani 1 1 d D U . . .
C25B C 0.7483(2) 0.0680(2) 0.2341(2) 0.0433(11) Uani 1 1 d . U . . .
C8B C 0.4073(2) -0.0997(2) 0.5167(2) 0.0420(11) Uani 1 1 d . U . . .
H8B H 0.3794 -0.1139 0.5451 0.050 Uiso 1 1 calc R U . . .
C24A C 0.0881(2) 0.5652(3) 0.5570(2) 0.0431(11) Uani 1 1 d . U . . .
C19A C 0.1054(2) 0.6264(3) 0.5434(2) 0.0486(12) Uani 1 1 d . U . . .
C32C C 0.5654(2) 0.3366(3) 0.1529(2) 0.0479(13) Uani 1 1 d . U . . .
H32A H 0.5310 0.3095 0.1631 0.072 Uiso 1 1 calc R U . . .
H32B H 0.5834 0.3227 0.1167 0.072 Uiso 1 1 calc R U . . .
H32C H 0.5506 0.3792 0.1488 0.072 Uiso 1 1 calc R U . . .
C17A C 0.1098(2) 0.6281(3) 0.4819(2) 0.0504(12) Uani 1 1 d . U . . .
C8C C 0.7368(2) 0.4093(3) 0.4483(2) 0.0480(12) Uani 1 1 d . U . . .
H8C H 0.7788 0.4177 0.4562 0.058 Uiso 1 1 calc R U . . .
C9A C 0.0588(2) 0.4664(3) 0.6867(2) 0.0477(12) Uani 1 1 d . U . . .
H9A H 0.0604 0.4913 0.7202 0.057 Uiso 1 1 calc R U . . .
C33C C 0.5344(2) 0.3068(3) 0.5026(2) 0.0492(12) Uani 1 1 d . U . . .
C20A C 0.1172(2) 0.6696(3) 0.5866(3) 0.0541(13) Uani 1 1 d . U . . .
H20A H 0.1278 0.7109 0.5770 0.065 Uiso 1 1 calc R U . . .
C12C C 0.7020(3) 0.4182(3) 0.5485(2) 0.0561(15) Uani 1 1 d . U . . .
H12A H 0.7422 0.4380 0.5524 0.084 Uiso 1 1 calc R U . . .
H12B H 0.7018 0.3790 0.5696 0.084 Uiso 1 1 calc R U . . .
H12C H 0.6701 0.4455 0.5640 0.084 Uiso 1 1 calc R U . . .
C3B C 0.5138(3) 0.2177(2) 0.3436(2) 0.0542(14) Uani 1 1 d . U . . .
H3B H 0.5059 0.2609 0.3421 0.065 Uiso 1 1 calc R U . . .
C15C C 0.3339(2) 0.3947(3) 0.3552(2) 0.0538(14) Uani 1 1 d . U . . .
C22A C 0.0996(2) 0.5899(3) 0.6564(2) 0.0489(12) Uani 1 1 d . U . . .
H22A H 0.0994 0.5772 0.6953 0.059 Uiso 1 1 calc R U . . .
C12B C 0.3495(2) -0.0043(2) 0.4934(2) 0.0455(12) Uani 1 1 d . U . . .
H12D H 0.3322 -0.0107 0.5317 0.068 Uiso 1 1 calc R U . . .
H12E H 0.3178 -0.0122 0.4645 0.068 Uiso 1 1 calc R U . . .
H12F H 0.3640 0.0384 0.4899 0.068 Uiso 1 1 calc R U . . .
C8A C 0.0441(2) 0.4078(3) 0.6841(2) 0.0506(13) Uani 1 1 d . U . . .
H8A H 0.0332 0.3824 0.7157 0.061 Uiso 1 1 calc R U . . .
C21A C 0.1132(2) 0.6519(3) 0.6439(3) 0.0533(13) Uani 1 1 d . U . . .
C14A C 0.1180(2) 0.5991(3) 0.3675(3) 0.0604(14) Uani 1 1 d . U . . .
H14A H 0.1222 0.5893 0.3280 0.072 Uiso 1 1 calc R U . . .
C4A C 0.0733(2) 0.4791(3) 0.3266(2) 0.0550(14) Uani 1 1 d . U . . .
H4A H 0.0764 0.5068 0.2952 0.066 Uiso 1 1 calc R U . . .
C30B C 0.6506(3) -0.2637(3) 0.4791(2) 0.0569(15) Uani 1 1 d . U . . .
H30D H 0.6697 -0.3045 0.4832 0.085 Uiso 1 1 calc R U . . .
H30E H 0.6090 -0.2647 0.4952 0.085 Uiso 1 1 calc R U . . .
H30F H 0.6752 -0.2328 0.4997 0.085 Uiso 1 1 calc R U . . .
C4B C 0.5663(3) 0.1893(2) 0.3283(2) 0.0491(13) Uani 1 1 d . U . . .
H4B H 0.6027 0.2084 0.3143 0.059 Uiso 1 1 calc R U . . .
C28B C 0.8025(3) 0.0239(3) 0.2364(3) 0.0628(16) Uani 1 1 d . U . . .
H28D H 0.8353 0.0392 0.2114 0.094 Uiso 1 1 calc R U . . .
H28E H 0.7895 -0.0172 0.2235 0.094 Uiso 1 1 calc R U . . .
H28F H 0.8178 0.0212 0.2759 0.094 Uiso 1 1 calc R U . . .
C32B C 0.7114(3) -0.2532(3) 0.3884(3) 0.0690(19) Uani 1 1 d . U . . .
H32D H 0.7250 -0.2963 0.3918 0.103 Uiso 1 1 calc R U . . .
H32E H 0.7405 -0.2262 0.4085 0.103 Uiso 1 1 calc R U . . .
H32F H 0.7097 -0.2415 0.3479 0.103 Uiso 1 1 calc R U . . .
C3A C 0.0594(2) 0.4202(3) 0.3239(2) 0.0579(14) Uani 1 1 d . U . . .
H3A H 0.0502 0.3977 0.2901 0.069 Uiso 1 1 calc R U . . .
C34A C 0.1804(3) 0.3637(3) 0.5122(3) 0.0669(16) Uani 1 1 d . U . . .
H34A H 0.2216 0.3498 0.5165 0.080 Uiso 1 1 calc R U . . .
C15A C 0.1323(3) 0.6590(3) 0.3852(3) 0.0649(15) Uani 1 1 d . U . . .
C31B C 0.6038(3) -0.2912(2) 0.3852(3) 0.0669(17) Uani 1 1 d . U . . .
H31D H 0.6195 -0.3335 0.3893 0.100 Uiso 1 1 calc R U . . .
H31E H 0.6012 -0.2806 0.3445 0.100 Uiso 1 1 calc R U . . .
H31F H 0.5629 -0.2884 0.4025 0.100 Uiso 1 1 calc R U . . .
C33B C 0.4433(3) -0.0091(3) 0.3241(2) 0.0536(13) Uani 1 1 d . U . . .
C11B C 0.4138(3) 0.1900(3) 0.3856(3) 0.0612(16) Uani 1 1 d . U . . .
H11D H 0.4126 0.2347 0.3927 0.092 Uiso 1 1 calc R U . . .
H11E H 0.4072 0.1678 0.4217 0.092 Uiso 1 1 calc R U . . .
H11F H 0.3815 0.1788 0.3583 0.092 Uiso 1 1 calc R U . . .
C12A C 0.0282(3) 0.3266(3) 0.6101(3) 0.0579(14) Uani 1 1 d . U . . .
H12G H 0.0010 0.3088 0.6392 0.087 Uiso 1 1 calc R U . . .
H12H H 0.0646 0.3003 0.6057 0.087 Uiso 1 1 calc R U . . .
H12I H 0.0063 0.3291 0.5735 0.087 Uiso 1 1 calc R U . . .
C16A C 0.1285(3) 0.6738(3) 0.4427(3) 0.0619(15) Uani 1 1 d . U . . .
H16A H 0.1385 0.7143 0.4556 0.074 Uiso 1 1 calc R U . . .
C29A C 0.1237(3) 0.6974(3) 0.6934(3) 0.0637(15) Uani 1 1 d . U . . .
C34C C 0.5574(3) 0.2862(3) 0.5561(3) 0.0667(16) Uani 1 1 d . U . . .
H34C H 0.5569 0.2434 0.5653 0.080 Uiso 1 1 calc R U . . .
C11A C 0.0455(3) 0.3330(3) 0.3891(3) 0.0686(17) Uani 1 1 d . U . . .
H11G H 0.0246 0.3157 0.3555 0.103 Uiso 1 1 calc R U . . .
H11H H 0.0183 0.3302 0.4224 0.103 Uiso 1 1 calc R U . . .
H11I H 0.0832 0.3096 0.3965 0.103 Uiso 1 1 calc R U . . .
C35B C 0.3497(3) 0.0417(3) 0.3498(3) 0.0668(17) Uani 1 1 d D U . . .
C35A C 0.1346(4) 0.3232(3) 0.5089(3) 0.0726(17) Uani 1 1 d D U . . .
C27B C 0.7231(3) 0.0689(4) 0.1737(3) 0.078(2) Uani 1 1 d . U . . .
H27A H 0.7553 0.0825 0.1472 0.117 Uiso 1 1 calc R U . . .
H27B H 0.6883 0.0976 0.1717 0.117 Uiso 1 1 calc R U . . .
H27C H 0.7093 0.0273 0.1631 0.117 Uiso 1 1 calc R U . . .
C26B C 0.7744(3) 0.1315(3) 0.2480(3) 0.081(2) Uani 1 1 d . U . . .
H26A H 0.8119 0.1383 0.2256 0.121 Uiso 1 1 calc R U . . .
H26B H 0.7841 0.1337 0.2889 0.121 Uiso 1 1 calc R U . . .
H26C H 0.7441 0.1633 0.2384 0.121 Uiso 1 1 calc R U . . .
C31A C 0.0775(3) 0.6844(4) 0.7432(3) 0.081(2) Uani 1 1 d . U . . .
H31G H 0.0832 0.7153 0.7735 0.122 Uiso 1 1 calc R U . . .
H31H H 0.0850 0.6429 0.7588 0.122 Uiso 1 1 calc R U . . .
H31I H 0.0354 0.6868 0.7285 0.122 Uiso 1 1 calc R U . . .
C34B C 0.3793(3) 0.0032(4) 0.3138(3) 0.0751(19) Uani 1 1 d . U . . .
H34B H 0.3585 -0.0153 0.2824 0.090 Uiso 1 1 calc R U . . .
C30A C 0.1882(3) 0.6896(4) 0.7173(4) 0.092(2) Uani 1 1 d . U . . .
H30G H 0.1928 0.7151 0.7518 0.137 Uiso 1 1 calc R U . . .
H30H H 0.2183 0.7027 0.6886 0.137 Uiso 1 1 calc R U . . .
H30I H 0.1952 0.6460 0.7271 0.137 Uiso 1 1 calc R U . . .
O1S O 0.6958(4) 0.1828(3) 0.4038(3) 0.136(2) Uani 1 1 d . U . . .
C25C C 0.2681(3) 0.3924(5) 0.3322(3) 0.098(3) Uani 1 1 d . U . . .
C28C C 0.2665(3) 0.3820(5) 0.2674(3) 0.108(3) Uani 1 1 d . U . . .
H28G H 0.2237 0.3809 0.2543 0.161 Uiso 1 1 calc R U . . .
H28H H 0.2865 0.3426 0.2582 0.161 Uiso 1 1 calc R U . . .
H28I H 0.2882 0.4158 0.2481 0.161 Uiso 1 1 calc R U . . .
C32A C 0.1124(4) 0.7637(3) 0.6750(3) 0.083(2) Uani 1 1 d . U . . .
H32G H 0.1138 0.7909 0.7086 0.125 Uiso 1 1 calc R U . . .
H32H H 0.0718 0.7668 0.6569 0.125 Uiso 1 1 calc R U . . .
H32I H 0.1441 0.7763 0.6476 0.125 Uiso 1 1 calc R U . . .
C36C C 0.6013(4) 0.3139(4) 0.6533(3) 0.096(2) Uani 1 1 d D U . . .
H36C H 0.5789 0.3415 0.6800 0.115 Uiso 1 1 calc R U . A 1
H36D H 0.6452 0.3253 0.6560 0.115 Uiso 1 1 calc R U . A 1
C25A C 0.1545(4) 0.7068(4) 0.3400(3) 0.090(2) Uani 1 1 d . U . . .
C1S C 0.6834(5) 0.2369(4) 0.4313(5) 0.121(3) Uani 1 1 d . U . . .
H1SA H 0.6390 0.2394 0.4403 0.145 Uiso 1 1 calc R U . . .
H1SB H 0.6942 0.2724 0.4064 0.145 Uiso 1 1 calc R U . . .
C26A C 0.1132(4) 0.7091(5) 0.2873(4) 0.127(3) Uani 1 1 d . U . . .
H26D H 0.1112 0.6679 0.2698 0.190 Uiso 1 1 calc R U . . .
H26E H 0.1301 0.7387 0.2596 0.190 Uiso 1 1 calc R U . . .
H26F H 0.0718 0.7222 0.2986 0.190 Uiso 1 1 calc R U . . .
C2S C 0.7198(5) 0.2394(5) 0.4847(5) 0.127(3) Uani 1 1 d . U . . .
H2SA H 0.7520 0.2715 0.4818 0.152 Uiso 1 1 calc R U . . .
H2SB H 0.6929 0.2494 0.5177 0.152 Uiso 1 1 calc R U . . .
C4S C 0.7442(4) 0.1515(5) 0.4333(6) 0.139(4) Uani 1 1 d . U . . .
H4SA H 0.7836 0.1576 0.4130 0.167 Uiso 1 1 calc R U . . .
H4SB H 0.7355 0.1065 0.4352 0.167 Uiso 1 1 calc R U . . .
C36D C 0.2884(6) 0.0731(8) 0.3424(8) 0.077(4) Uani 0.529(10) 1 d D U P B 3
H36A H 0.2949 0.1183 0.3386 0.093 Uiso 0.529(10) 1 calc R U P B 3
H36B H 0.2632 0.0660 0.3771 0.093 Uiso 0.529(10) 1 calc R U P B 3
C37D C 0.2536(7) 0.0500(9) 0.2906(7) 0.118(7) Uani 0.529(10) 1 d D U P B 3
H37G H 0.2504 0.0044 0.2931 0.142 Uiso 0.529(10) 1 calc R U P B 3
H37H H 0.2777 0.0600 0.2559 0.142 Uiso 0.529(10) 1 calc R U P B 3
C38D C 0.1890(9) 0.0768(13) 0.2835(11) 0.169(11) Uani 0.529(10) 1 d D U P B 3
H38G H 0.1653 0.0686 0.3189 0.203 Uiso 0.529(10) 1 calc R U P B 3
H38H H 0.1923 0.1222 0.2791 0.203 Uiso 0.529(10) 1 calc R U P B 3
C39D C 0.1536(11) 0.0512(14) 0.2332(12) 0.228(17) Uani 0.529(10) 1 d D U P B 3
H39J H 0.1171 0.0766 0.2265 0.342 Uiso 0.529(10) 1 calc R U P B 3
H39K H 0.1411 0.0085 0.2415 0.342 Uiso 0.529(10) 1 calc R U P B 3
H39L H 0.1797 0.0518 0.1991 0.342 Uiso 0.529(10) 1 calc R U P B 3
C36E C 0.2788(6) 0.0437(8) 0.3487(9) 0.077(4) Uani 0.471(10) 1 d D U P B 4
H36G H 0.2629 0.0197 0.3158 0.093 Uiso 0.471(10) 1 calc R U P B 4
H36H H 0.2619 0.0257 0.3844 0.093 Uiso 0.471(10) 1 calc R U P B 4
C37E C 0.2606(8) 0.1101(8) 0.3435(11) 0.116(7) Uani 0.471(10) 1 d D U P B 4
H37I H 0.2826 0.1295 0.3111 0.139 Uiso 0.471(10) 1 calc R U P B 4
H37J H 0.2716 0.1327 0.3790 0.139 Uiso 0.471(10) 1 calc R U P B 4
C38E C 0.1921(9) 0.1137(12) 0.3337(19) 0.201(17) Uani 0.471(10) 1 d D U P B 4
H38I H 0.1818 0.0874 0.3004 0.241 Uiso 0.471(10) 1 calc R U P B 4
H38J H 0.1712 0.0959 0.3675 0.241 Uiso 0.471(10) 1 calc R U P B 4
C39E C 0.1668(12) 0.1763(12) 0.3234(17) 0.218(17) Uani 0.471(10) 1 d D U P B 4
H39M H 0.1219 0.1741 0.3215 0.327 Uiso 0.471(10) 1 calc R U P B 4
H39N H 0.1829 0.1924 0.2871 0.327 Uiso 0.471(10) 1 calc R U P B 4
H39O H 0.1790 0.2039 0.3547 0.327 Uiso 0.471(10) 1 calc R U P B 4
C26C C 0.2348(3) 0.4518(6) 0.3461(4) 0.148(4) Uani 1 1 d . U . . .
H26G H 0.1920 0.4487 0.3334 0.222 Uiso 1 1 calc R U . . .
H26H H 0.2548 0.4864 0.3265 0.222 Uiso 1 1 calc R U . . .
H26I H 0.2359 0.4588 0.3876 0.222 Uiso 1 1 calc R U . . .
C36A C 0.1399(6) 0.2519(4) 0.5093(4) 0.130(4) Uani 1 1 d D U . . .
H36E H 0.1631 0.2403 0.5442 0.156 Uiso 1 1 calc R U . . .
H36F H 0.0978 0.2352 0.5140 0.156 Uiso 1 1 calc R U . . .
C3S C 0.7477(7) 0.1782(6) 0.4924(6) 0.179(5) Uani 1 1 d . U . . .
H3SA H 0.7242 0.1529 0.5201 0.214 Uiso 1 1 calc R U . . .
H3SB H 0.7908 0.1816 0.5055 0.214 Uiso 1 1 calc R U . . .
C27A C 0.2156(4) 0.6874(6) 0.3179(5) 0.163(5) Uani 1 1 d . U . . .
H27D H 0.2182 0.6421 0.3178 0.245 Uiso 1 1 calc R U . . .
H27E H 0.2480 0.7043 0.3425 0.245 Uiso 1 1 calc R U . . .
H27F H 0.2210 0.7029 0.2788 0.245 Uiso 1 1 calc R U . . .
C27C C 0.2333(4) 0.3389(6) 0.3608(4) 0.146(4) Uani 1 1 d . U . . .
H27G H 0.1917 0.3364 0.3450 0.220 Uiso 1 1 calc R U . . .
H27H H 0.2310 0.3462 0.4022 0.220 Uiso 1 1 calc R U . . .
H27I H 0.2550 0.2999 0.3535 0.220 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
Rh3 C33C 1.993(6) . ?
Rh3 N4 2.006(4) . ?
Rh3 O2C 2.040(4) . ?
Rh3 C1C 2.069(5) . ?
Rh3 C6C 2.071(5) . ?
C37F C38F 1.50(3) . ?
C37F C36C 1.53(2) . ?
C38F C39F 1.42(2) . ?
C37G C38G 1.51(3) . ?
C37G C36C 1.55(2) . ?
C38G C39G 1.53(2) . ?
Rh2 C33B 1.962(6) . ?
Rh2 N00B 2.005(4) . ?
Rh2 C6B 2.054(5) . ?
Rh2 C1B 2.061(5) . ?
Rh2 O2B 2.070(4) . ?
C39A C38A 1.422(19) . ?
C28A C25A 1.469(14) . ?
C30C C29C 1.549(6) . ?
Rh1 N1A 1.987(5) . ?
Rh1 C33A 1.989(5) . ?
Rh1 C1A 2.055(5) . ?
Rh1 C6A 2.058(5) . ?
Rh1 O2A 2.071(4) . ?
N4 C24C 1.371(5) . ?
N4 C18C 1.377(5) . ?
N5C C1C 1.372(6) . ?
N5C C4C 1.401(6) . ?
N5C C13C 1.423(6) . ?
C38A C37A 1.611(18) . ?
N10C C6C 1.373(6) . ?
N10C C9C 1.388(6) . ?
N10C C23C 1.426(6) . ?
O1A C33A 1.223(7) . ?
N2C C1C 1.360(6) . ?
N2C C3C 1.380(6) . ?
N2C C11C 1.456(6) . ?
O2B C35B 1.296(7) . ?
C37A C36A 1.331(13) . ?
N5B C1B 1.372(6) . ?
N5B C4B 1.379(6) . ?
N5B C13B 1.428(6) . ?
N00B C18B 1.379(5) . ?
N00B C24B 1.383(5) . ?
O1C C33C 1.225(6) . ?
O2C C35C 1.257(6) . ?
N10B C6B 1.368(6) . ?
N10B C9B 1.402(6) . ?
N10B C23B 1.424(6) . ?
N7C C6C 1.363(6) . ?
N7C C8C 1.385(6) . ?
N7C C12C 1.461(6) . ?
N7B C8B 1.371(6) . ?
N7B C6B 1.371(6) . ?
N7B C12B 1.467(6) . ?
N10A C6A 1.373(7) . ?
N10A C9A 1.407(6) . ?
N10A C23A 1.410(7) . ?
N2B C3B 1.364(7) . ?
N2B C1B 1.365(6) . ?
N2B C11B 1.470(7) . ?
C18C C17C 1.400(6) . ?
C18C C13C 1.406(6) . ?
C24C C19C 1.406(6) . ?
C24C C23C 1.411(6) . ?
O1B C33B 1.217(7) . ?
N1A C18A 1.376(6) . ?
N1A C24A 1.390(7) . ?
N7A C6A 1.370(6) . ?
N7A C8A 1.374(7) . ?
N7A C12A 1.466(7) . ?
N5A C1A 1.372(7) . ?
N5A C13A 1.403(7) . ?
N5A C4A 1.405(7) . ?
C23C C22C 1.374(6) . ?
C13C C14C 1.378(7) . ?
C19C C20C 1.394(6) . ?
C19C C17C 1.446(6) . ?
O2A C35A 1.306(8) . ?
N2A C1A 1.366(7) . ?
N2A C3A 1.370(7) . ?
N2A C11A 1.439(8) . ?
C17C C16C 1.386(6) . ?
C22C C21C 1.416(6) . ?
C21C C20C 1.388(6) . ?
C21C C29C 1.542(6) . ?
C29C C32C 1.528(7) . ?
C29C C31C 1.535(7) . ?
C18B C13B 1.396(6) . ?
C18B C17B 1.417(6) . ?
C17B C16B 1.390(6) . ?
C17B C19B 1.445(6) . ?
C3C C4C 1.323(7) . ?
C24B C23B 1.392(6) . ?
C24B C19B 1.413(6) . ?
C16B C15B 1.403(6) . ?
C19B C20B 1.393(6) . ?
C15B C14B 1.390(6) . ?
C15B C25B 1.543(6) . ?
C20B C21B 1.385(6) . ?
C13B C14B 1.382(6) . ?
C9C C8C 1.343(7) . ?
C23B C22B 1.384(6) . ?
C14C C15C 1.407(7) . ?
C22B C21B 1.412(6) . ?
C21B C29B 1.540(6) . ?
C18A C17A 1.406(8) . ?
C18A C13A 1.416(7) . ?
C16C C15C 1.387(7) . ?
C33A C34A 1.417(9) . ?
C13A C14A 1.389(8) . ?
C23A C22A 1.377(7) . ?
C23A C24A 1.412(7) . ?
C9B C8B 1.336(7) . ?
C29B C31B 1.527(8) . ?
C29B C30B 1.538(7) . ?
C29B C32B 1.538(7) . ?
C35C C34C 1.422(9) . ?
C35C C36C 1.453(8) . ?
C25B C27B 1.513(8) . ?
C25B C28B 1.517(7) . ?
C25B C26B 1.520(8) . ?
C24A C19A 1.411(8) . ?
C19A C20A 1.397(8) . ?
C19A C17A 1.440(7) . ?
C17A C16A 1.405(8) . ?
C9A C8A 1.307(8) . ?
C33C C34C 1.416(8) . ?
C20A C21A 1.394(8) . ?
C3B C4B 1.345(7) . ?
C15C C25C 1.530(8) . ?
C22A C21A 1.402(8) . ?
C21A C29A 1.535(8) . ?
C14A C15A 1.393(9) . ?
C4A C3A 1.308(9) . ?
C34A C35A 1.328(9) . ?
C15A C16A 1.383(9) . ?
C15A C25A 1.554(9) . ?
C33B C34B 1.438(8) . ?
C29A C32A 1.517(9) . ?
C29A C30A 1.519(9) . ?
C29A C31A 1.562(9) . ?
C35B C34B 1.347(9) . ?
C35B C36D 1.508(15) . ?
C35B C36E 1.544(15) . ?
C35A C36A 1.545(10) . ?
O1S C1S 1.359(10) . ?
O1S C4S 1.428(11) . ?
C25C C26C 1.510(12) . ?
C25C C28C 1.529(9) . ?
C25C C27C 1.535(14) . ?
C25A C27A 1.487(12) . ?
C25A C26A 1.525(11) . ?
C1S C2S 1.479(12) . ?
C2S C3S 1.466(13) . ?
C4S C3S 1.498(15) . ?
C36D C37D 1.511(18) . ?
C37D C38D 1.529(18) . ?
C38D C39D 1.51(2) . ?
C36E C37E 1.49(2) . ?
C37E C38E 1.51(2) . ?
C38E C39E 1.48(2) . ?

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
C33C Rh3 N4 94.88(19) . . ?
C33C Rh3 O2C 81.5(2) . . ?
N4 Rh3 O2C 176.33(15) . . ?
C33C Rh3 C1C 95.68(19) . . ?
N4 Rh3 C1C 88.55(16) . . ?
O2C Rh3 C1C 91.80(17) . . ?
C33C Rh3 C6C 96.49(19) . . ?
N4 Rh3 C6C 88.55(16) . . ?
O2C Rh3 C6C 91.86(17) . . ?
C1C Rh3 C6C 167.68(17) . . ?
C38F C37F C36C 109(2) . . ?
C39F C38F C37F 112(2) . . ?
C38G C37G C36C 119(2) . . ?
C37G C38G C39G 101(2) . . ?
C33B Rh2 N00B 93.0(2) . . ?
C33B Rh2 C6B 94.4(2) . . ?
N00B Rh2 C6B 88.16(16) . . ?
C33B Rh2 C1B 98.9(2) . . ?
N00B Rh2 C1B 89.00(16) . . ?
C6B Rh2 C1B 166.50(19) . . ?
C33B Rh2 O2B 82.3(2) . . ?
N00B Rh2 O2B 175.26(15) . . ?
C6B Rh2 O2B 92.72(17) . . ?
C1B Rh2 O2B 91.20(17) . . ?
N1A Rh1 C33A 95.4(2) . . ?
N1A Rh1 C1A 89.7(2) . . ?
C33A Rh1 C1A 93.35(19) . . ?
N1A Rh1 C6A 89.35(19) . . ?
C33A Rh1 C6A 94.42(19) . . ?
C1A Rh1 C6A 172.23(18) . . ?
N1A Rh1 O2A 177.99(17) . . ?
C33A Rh1 O2A 82.6(2) . . ?
C1A Rh1 O2A 90.8(2) . . ?
C6A Rh1 O2A 90.42(19) . . ?
C24C N4 C18C 104.8(4) . . ?
C24C N4 Rh3 125.7(3) . . ?
C18C N4 Rh3 125.5(3) . . ?
C1C N5C C4C 110.8(4) . . ?
C1C N5C C13C 125.9(4) . . ?
C4C N5C C13C 123.3(4) . . ?
C39A C38A C37A 111.1(19) . . ?
C6C N10C C9C 111.0(4) . . ?
C6C N10C C23C 126.0(4) . . ?
C9C N10C C23C 122.9(4) . . ?
C1C N2C C3C 111.3(4) . . ?
C1C N2C C11C 127.9(4) . . ?
C3C N2C C11C 120.8(4) . . ?
C35B O2B Rh2 111.1(4) . . ?
C36A C37A C38A 110.5(16) . . ?
C1B N5B C4B 111.9(4) . . ?
C1B N5B C13B 125.4(4) . . ?
C4B N5B C13B 122.7(4) . . ?
C18B N00B C24B 105.0(3) . . ?
C18B N00B Rh2 124.2(3) . . ?
C24B N00B Rh2 124.8(3) . . ?
C35C O2C Rh3 116.4(4) . . ?
C6B N10B C9B 111.3(4) . . ?
C6B N10B C23B 125.9(4) . . ?
C9B N10B C23B 122.8(4) . . ?
C6C N7C C8C 111.3(4) . . ?
C6C N7C C12C 128.5(4) . . ?
C8C N7C C12C 120.1(4) . . ?
C8B N7B C6B 111.5(4) . . ?
C8B N7B C12B 121.4(4) . . ?
C6B N7B C12B 127.1(4) . . ?
C6A N10A C9A 110.6(4) . . ?
C6A N10A C23A 125.5(4) . . ?
C9A N10A C23A 123.8(5) . . ?
C3B N2B C1B 112.0(4) . . ?
C3B N2B C11B 120.5(4) . . ?
C1B N2B C11B 127.4(4) . . ?
N4 C18C C17C 112.2(4) . . ?
N4 C18C C13C 128.9(4) . . ?
C17C C18C C13C 118.9(4) . . ?
N4 C24C C19C 112.7(4) . . ?
N4 C24C C23C 129.1(4) . . ?
C19C C24C C23C 118.2(4) . . ?
C18A N1A C24A 104.9(5) . . ?
C18A N1A Rh1 125.7(4) . . ?
C24A N1A Rh1 125.0(3) . . ?
C6A N7A C8A 110.9(5) . . ?
C6A N7A C12A 126.8(4) . . ?
C8A N7A C12A 122.0(5) . . ?
C1A N5A C13A 126.4(4) . . ?
C1A N5A C4A 109.8(5) . . ?
C13A N5A C4A 123.9(5) . . ?
C22C C23C C24C 119.0(4) . . ?
C22C C23C N10C 121.2(4) . . ?
C24C C23C N10C 119.9(4) . . ?
C14C C13C C18C 118.2(4) . . ?
C14C C13C N5C 121.2(4) . . ?
C18C C13C N5C 120.5(4) . . ?
C20C C19C C24C 122.0(4) . . ?
C20C C19C C17C 133.3(4) . . ?
C24C C19C C17C 104.7(4) . . ?
N2C C1C N5C 103.5(4) . . ?
N2C C1C Rh3 129.2(4) . . ?
N5C C1C Rh3 127.0(3) . . ?
C35A O2A Rh1 109.3(4) . . ?
C1A N2A C3A 111.4(5) . . ?
C1A N2A C11A 128.0(5) . . ?
C3A N2A C11A 120.6(5) . . ?
C16C C17C C18C 122.1(4) . . ?
C16C C17C C19C 132.4(4) . . ?
C18C C17C C19C 105.5(4) . . ?
N7C C6C N10C 103.7(4) . . ?
N7C C6C Rh3 128.5(4) . . ?
N10C C6C Rh3 126.9(3) . . ?
C23C C22C C21C 123.2(4) . . ?
C20C C21C C22C 117.6(4) . . ?
C20C C21C C29C 122.5(4) . . ?
C22C C21C C29C 119.9(4) . . ?
C32C C29C C31C 108.9(4) . . ?
C32C C29C C21C 111.7(4) . . ?
C31C C29C C21C 109.5(4) . . ?
C32C C29C C30C 108.7(4) . . ?
C31C C29C C30C 108.2(4) . . ?
C21C C29C C30C 109.9(4) . . ?
N00B C18B C13B 129.0(4) . . ?
N00B C18B C17B 112.2(4) . . ?
C13B C18B C17B 118.8(4) . . ?
C21C C20C C19C 120.1(4) . . ?
C16B C17B C18B 121.6(4) . . ?
C16B C17B C19B 133.2(4) . . ?
C18B C17B C19B 105.2(4) . . ?
N10B C6B N7B 103.2(4) . . ?
N10B C6B Rh2 127.2(3) . . ?
N7B C6B Rh2 129.1(3) . . ?
C4C C3C N2C 108.0(4) . . ?
N00B C24B C23B 128.6(4) . . ?
N00B C24B C19B 112.1(4) . . ?
C23B C24B C19B 119.3(4) . . ?
C3C C4C N5C 106.4(4) . . ?
C17B C16B C15B 119.2(4) . . ?
C20B C19B C24B 120.9(4) . . ?
C20B C19B C17B 133.6(4) . . ?
C24B C19B C17B 105.4(4) . . ?
C14B C15B C16B 118.5(4) . . ?
C14B C15B C25B 119.6(4) . . ?
C16B C15B C25B 121.9(4) . . ?
N7A C6A N10A 103.2(4) . . ?
N7A C6A Rh1 129.7(4) . . ?
N10A C6A Rh1 127.2(4) . . ?
C21B C20B C19B 120.3(4) . . ?
C14B C13B C18B 118.7(4) . . ?
C14B C13B N5B 121.1(4) . . ?
C18B C13B N5B 120.1(4) . . ?
C8C C9C N10C 106.8(5) . . ?
C22B C23B C24B 118.8(4) . . ?
C22B C23B N10B 121.1(4) . . ?
C24B C23B N10B 120.2(4) . . ?
C13B C14B C15B 123.3(4) . . ?
C13C C14C C15C 123.1(4) . . ?
N2B C1B N5B 102.6(4) . . ?
N2B C1B Rh2 129.5(4) . . ?
N5B C1B Rh2 126.5(3) . . ?
C23B C22B C21B 122.7(4) . . ?
C20B C21B C22B 118.0(4) . . ?
C20B C21B C29B 123.7(4) . . ?
C22B C21B C29B 118.4(4) . . ?
N1A C18A C17A 112.3(5) . . ?
N1A C18A C13A 127.7(5) . . ?
C17A C18A C13A 119.8(5) . . ?
C17C C16C C15C 119.5(5) . . ?
O1A C33A C34A 128.3(5) . . ?
O1A C33A Rh1 123.2(4) . . ?
C34A C33A Rh1 108.4(4) . . ?
C14A C13A N5A 121.5(5) . . ?
C14A C13A C18A 117.2(6) . . ?
N5A C13A C18A 121.3(5) . . ?
C22A C23A N10A 120.5(5) . . ?
C22A C23A C24A 118.2(5) . . ?
N10A C23A C24A 121.3(5) . . ?
C8B C9B N10B 105.9(4) . . ?
N2A C1A N5A 103.5(4) . . ?
N2A C1A Rh1 130.1(4) . . ?
N5A C1A Rh1 125.9(4) . . ?
C31B C29B C30B 108.6(5) . . ?
C31B C29B C32B 108.1(5) . . ?
C30B C29B C32B 109.2(5) . . ?
C31B C29B C21B 109.6(5) . . ?
C30B C29B C21B 110.4(4) . . ?
C32B C29B C21B 110.8(4) . . ?
O2C C35C C34C 113.8(5) . . ?
O2C C35C C36C 122.4(6) . . ?
C34C C35C C36C 123.7(6) . . ?
C27B C25B C28B 108.9(5) . . ?
C27B C25B C26B 108.8(5) . . ?
C28B C25B C26B 105.6(5) . . ?
C27B C25B C15B 110.5(4) . . ?
C28B C25B C15B 112.8(4) . . ?
C26B C25B C15B 110.1(4) . . ?
C9B C8B N7B 108.1(4) . . ?
N1A C24A C19A 111.6(5) . . ?
N1A C24A C23A 128.8(5) . . ?
C19A C24A C23A 119.4(5) . . ?
C20A C19A C24A 120.7(5) . . ?
C20A C19A C17A 133.7(6) . . ?
C24A C19A C17A 105.5(5) . . ?
C16A C17A C18A 121.1(5) . . ?
C16A C17A C19A 133.3(6) . . ?
C18A C17A C19A 105.5(5) . . ?
C9C C8C N7C 107.1(4) . . ?
C8A C9A N10A 106.5(5) . . ?
O1C C33C C34C 127.8(5) . . ?
O1C C33C Rh3 123.6(4) . . ?
C34C C33C Rh3 108.6(4) . . ?
C21A C20A C19A 119.9(6) . . ?
C4B C3B N2B 107.5(4) . . ?
C16C C15C C14C 118.2(5) . . ?
C16C C15C C25C 123.0(5) . . ?
C14C C15C C25C 118.8(4) . . ?
C23A C22A C21A 123.3(5) . . ?
C9A C8A N7A 108.8(5) . . ?
C20A C21A C22A 118.3(5) . . ?
C20A C21A C29A 122.5(6) . . ?
C22A C21A C29A 119.1(5) . . ?
C13A C14A C15A 123.4(6) . . ?
C3A C4A N5A 107.4(5) . . ?
C3B C4B N5B 106.1(5) . . ?
C4A C3A N2A 108.0(5) . . ?
C35A C34A C33A 119.2(6) . . ?
C16A C15A C14A 119.4(6) . . ?
C16A C15A C25A 121.6(7) . . ?
C14A C15A C25A 119.0(6) . . ?
O1B C33B C34B 127.8(5) . . ?
O1B C33B Rh2 122.6(4) . . ?
C34B C33B Rh2 109.5(4) . . ?
C15A C16A C17A 119.1(6) . . ?
C32A C29A C30A 111.1(6) . . ?
C32A C29A C21A 111.5(5) . . ?
C30A C29A C21A 110.1(5) . . ?
C32A C29A C31A 106.0(6) . . ?
C30A C29A C31A 107.5(6) . . ?
C21A C29A C31A 110.4(5) . . ?
C33C C34C C35C 119.7(6) . . ?
O2B C35B C34B 118.9(5) . . ?
O2B C35B C36D 111.2(8) . . ?
C34B C35B C36D 129.0(9) . . ?
O2B C35B C36E 119.9(9) . . ?
C34B C35B C36E 119.0(10) . . ?
O2A C35A C34A 120.3(6) . . ?
O2A C35A C36A 112.7(8) . . ?
C34A C35A C36A 126.9(8) . . ?
C35B C34B C33B 118.2(6) . . ?
C1S O1S C4S 109.1(9) . . ?
C26C C25C C28C 109.1(8) . . ?
C26C C25C C15C 110.2(6) . . ?
C28C C25C C15C 112.0(5) . . ?
C26C C25C C27C 108.0(7) . . ?
C28C C25C C27C 108.0(7) . . ?
C15C C25C C27C 109.4(7) . . ?
C35C C36C C37F 122(2) . . ?
C35C C36C C37G 117.1(15) . . ?
C28A C25A C27A 112.2(9) . . ?
C28A C25A C26A 106.2(9) . . ?
C27A C25A C26A 104.8(8) . . ?
C28A C25A C15A 111.7(7) . . ?
C27A C25A C15A 109.0(7) . . ?
C26A C25A C15A 112.7(6) . . ?
O1S C1S C2S 108.8(8) . . ?
C3S C2S C1S 107.0(9) . . ?
O1S C4S C3S 107.4(9) . . ?
C35B C36D C37D 112.7(13) . . ?
C36D C37D C38D 115.0(15) . . ?
C39D C38D C37D 114.5(17) . . ?
C37E C36E C35B 107.1(13) . . ?
C36E C37E C38E 108.9(16) . . ?
C39E C38E C37E 116(2) . . ?
C37A C36A C35A 120.6(10) . . ?
C2S C3S C4S 102.3(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36C C37F C38F C39F -156(2) . . . . ?
C36C C37G C38G C39G 55(3) . . . . ?
C39A C38A C37A C36A -94(3) . . . . ?
C24C N4 C18C C17C -2.4(5) . . . . ?
Rh3 N4 C18C C17C -160.8(3) . . . . ?
C24C N4 C18C C13C 175.4(4) . . . . ?
Rh3 N4 C18C C13C 16.9(6) . . . . ?
C18C N4 C24C C19C 2.9(5) . . . . ?
Rh3 N4 C24C C19C 161.2(3) . . . . ?
C18C N4 C24C C23C -174.6(4) . . . . ?
Rh3 N4 C24C C23C -16.2(6) . . . . ?
N4 C24C C23C C22C 177.3(4) . . . . ?
C19C C24C C23C C22C -0.1(6) . . . . ?
N4 C24C C23C N10C -4.1(7) . . . . ?
C19C C24C C23C N10C 178.5(4) . . . . ?
C6C N10C C23C C22C -165.2(4) . . . . ?
C9C N10C C23C C22C 18.6(6) . . . . ?
C6C N10C C23C C24C 16.2(6) . . . . ?
C9C N10C C23C C24C -160.0(4) . . . . ?
N4 C18C C13C C14C -178.7(4) . . . . ?
C17C C18C C13C C14C -1.2(6) . . . . ?
N4 C18C C13C N5C 2.8(7) . . . . ?
C17C C18C C13C N5C -179.6(4) . . . . ?
C1C N5C C13C C14C 168.3(4) . . . . ?
C4C N5C C13C C14C -13.6(7) . . . . ?
C1C N5C C13C C18C -13.2(7) . . . . ?
C4C N5C C13C C18C 164.9(4) . . . . ?
N4 C24C C19C C20C -179.7(4) . . . . ?
C23C C24C C19C C20C -1.9(6) . . . . ?
N4 C24C C19C C17C -2.3(5) . . . . ?
C23C C24C C19C C17C 175.5(4) . . . . ?
C3C N2C C1C N5C 0.9(5) . . . . ?
C11C N2C C1C N5C -178.6(4) . . . . ?
C3C N2C C1C Rh3 174.7(3) . . . . ?
C11C N2C C1C Rh3 -4.8(7) . . . . ?
C4C N5C C1C N2C -1.1(5) . . . . ?
C13C N5C C1C N2C 177.1(4) . . . . ?
C4C N5C C1C Rh3 -175.1(3) . . . . ?
C13C N5C C1C Rh3 3.2(6) . . . . ?
N4 C18C C17C C16C -179.6(4) . . . . ?
C13C C18C C17C C16C 2.4(7) . . . . ?
N4 C18C C17C C19C 1.0(5) . . . . ?
C13C C18C C17C C19C -177.0(4) . . . . ?
C20C C19C C17C C16C -1.6(9) . . . . ?
C24C C19C C17C C16C -178.6(5) . . . . ?
C20C C19C C17C C18C 177.7(5) . . . . ?
C24C C19C C17C C18C 0.7(5) . . . . ?
C8C N7C C6C N10C 0.6(5) . . . . ?
C12C N7C C6C N10C 177.6(5) . . . . ?
C8C N7C C6C Rh3 -169.1(4) . . . . ?
C12C N7C C6C Rh3 8.0(7) . . . . ?
C9C N10C C6C N7C -0.3(5) . . . . ?
C23C N10C C6C N7C -176.9(4) . . . . ?
C9C N10C C6C Rh3 169.6(3) . . . . ?
C23C N10C C6C Rh3 -7.0(6) . . . . ?
C24C C23C C22C C21C 1.7(7) . . . . ?
N10C C23C C22C C21C -176.9(4) . . . . ?
C23C C22C C21C C20C -1.3(7) . . . . ?
C23C C22C C21C C29C 179.8(4) . . . . ?
C20C C21C C29C C32C 8.5(6) . . . . ?
C22C C21C C29C C32C -172.7(4) . . . . ?
C20C C21C C29C C31C -112.2(5) . . . . ?
C22C C21C C29C C31C 66.6(5) . . . . ?
C20C C21C C29C C30C 129.1(5) . . . . ?
C22C C21C C29C C30C -52.1(6) . . . . ?
C24B N00B C18B C13B 176.1(5) . . . . ?
Rh2 N00B C18B C13B 22.5(7) . . . . ?
C24B N00B C18B C17B -3.2(5) . . . . ?
Rh2 N00B C18B C17B -156.9(3) . . . . ?
C22C C21C C20C C19C -0.7(6) . . . . ?
C29C C21C C20C C19C 178.2(4) . . . . ?
C24C C19C C20C C21C 2.3(6) . . . . ?
C17C C19C C20C C21C -174.3(4) . . . . ?
N00B C18B C17B C16B 179.9(4) . . . . ?
C13B C18B C17B C16B 0.4(7) . . . . ?
N00B C18B C17B C19B 1.9(5) . . . . ?
C13B C18B C17B C19B -177.6(4) . . . . ?
C9B N10B C6B N7B -0.1(5) . . . . ?
C23B N10B C6B N7B -179.1(4) . . . . ?
C9B N10B C6B Rh2 172.8(3) . . . . ?
C23B N10B C6B Rh2 -6.1(7) . . . . ?
C8B N7B C6B N10B -0.3(5) . . . . ?
C12B N7B C6B N10B 177.4(4) . . . . ?
C8B N7B C6B Rh2 -173.0(4) . . . . ?
C12B N7B C6B Rh2 4.7(7) . . . . ?
C1C N2C C3C C4C -0.3(5) . . . . ?
C11C N2C C3C C4C 179.2(4) . . . . ?
C18B N00B C24B C23B -176.2(5) . . . . ?
Rh2 N00B C24B C23B -22.8(7) . . . . ?
C18B N00B C24B C19B 3.4(5) . . . . ?
Rh2 N00B C24B C19B 156.9(3) . . . . ?
N2C C3C C4C N5C -0.4(5) . . . . ?
C1C N5C C4C C3C 1.0(5) . . . . ?
C13C N5C C4C C3C -177.4(4) . . . . ?
C18B C17B C16B C15B -0.9(7) . . . . ?
C19B C17B C16B C15B 176.4(5) . . . . ?
N00B C24B C19B C20B 178.4(4) . . . . ?
C23B C24B C19B C20B -1.9(7) . . . . ?
N00B C24B C19B C17B -2.4(5) . . . . ?
C23B C24B C19B C17B 177.3(4) . . . . ?
C16B C17B C19B C20B 1.7(10) . . . . ?
C18B C17B C19B C20B 179.4(5) . . . . ?
C16B C17B C19B C24B -177.4(5) . . . . ?
C18B C17B C19B C24B 0.3(5) . . . . ?
C17B C16B C15B C14B 0.3(7) . . . . ?
C17B C16B C15B C25B -177.0(4) . . . . ?
C8A N7A C6A N10A -0.5(5) . . . . ?
C12A N7A C6A N10A 174.3(4) . . . . ?
C8A N7A C6A Rh1 -179.0(4) . . . . ?
C12A N7A C6A Rh1 -4.2(7) . . . . ?
C9A N10A C6A N7A 0.4(5) . . . . ?
C23A N10A C6A N7A -176.8(4) . . . . ?
C9A N10A C6A Rh1 179.0(3) . . . . ?
C23A N10A C6A Rh1 1.9(7) . . . . ?
C24B C19B C20B C21B 1.9(7) . . . . ?
C17B C19B C20B C21B -177.1(5) . . . . ?
N00B C18B C13B C14B -178.7(4) . . . . ?
C17B C18B C13B C14B 0.6(7) . . . . ?
N00B C18B C13B N5B 1.0(7) . . . . ?
C17B C18B C13B N5B -179.7(4) . . . . ?
C1B N5B C13B C14B 160.5(5) . . . . ?
C4B N5B C13B C14B -21.5(7) . . . . ?
C1B N5B C13B C18B -19.2(7) . . . . ?
C4B N5B C13B C18B 158.8(5) . . . . ?
C6C N10C C9C C8C -0.1(6) . . . . ?
C23C N10C C9C C8C 176.6(4) . . . . ?
N00B C24B C23B C22B -179.9(4) . . . . ?
C19B C24B C23B C22B 0.5(7) . . . . ?
N00B C24B C23B N10B 0.3(7) . . . . ?
C19B C24B C23B N10B -179.3(4) . . . . ?
C6B N10B C23B C22B -164.9(4) . . . . ?
C9B N10B C23B C22B 16.3(7) . . . . ?
C6B N10B C23B C24B 14.9(7) . . . . ?
C9B N10B C23B C24B -163.9(4) . . . . ?
C18B C13B C14B C15B -1.2(7) . . . . ?
N5B C13B C14B C15B 179.1(4) . . . . ?
C16B C15B C14B C13B 0.7(7) . . . . ?
C25B C15B C14B C13B 178.2(5) . . . . ?
C18C C13C C14C C15C -0.8(8) . . . . ?
N5C C13C C14C C15C 177.7(5) . . . . ?
C3B N2B C1B N5B -0.5(6) . . . . ?
C11B N2B C1B N5B -175.8(5) . . . . ?
C3B N2B C1B Rh2 166.3(4) . . . . ?
C11B N2B C1B Rh2 -9.0(8) . . . . ?
C4B N5B C1B N2B 1.1(5) . . . . ?
C13B N5B C1B N2B 179.3(4) . . . . ?
C4B N5B C1B Rh2 -166.3(4) . . . . ?
C13B N5B C1B Rh2 11.9(7) . . . . ?
C24B C23B C22B C21B 1.0(7) . . . . ?
N10B C23B C22B C21B -179.2(4) . . . . ?
C19B C20B C21B C22B -0.5(7) . . . . ?
C19B C20B C21B C29B 178.2(5) . . . . ?
C23B C22B C21B C20B -1.0(8) . . . . ?
C23B C22B C21B C29B -179.7(5) . . . . ?
C24A N1A C18A C17A -3.5(5) . . . . ?
Rh1 N1A C18A C17A -160.4(3) . . . . ?
C24A N1A C18A C13A 172.3(5) . . . . ?
Rh1 N1A C18A C13A 15.4(7) . . . . ?
C18C C17C C16C C15C -1.7(8) . . . . ?
C19C C17C C16C C15C 177.5(5) . . . . ?
C1A N5A C13A C14A 165.1(5) . . . . ?
C4A N5A C13A C14A -14.8(7) . . . . ?
C1A N5A C13A C18A -14.5(7) . . . . ?
C4A N5A C13A C18A 165.6(4) . . . . ?
N1A C18A C13A C14A -176.2(5) . . . . ?
C17A C18A C13A C14A -0.7(7) . . . . ?
N1A C18A C13A N5A 3.4(8) . . . . ?
C17A C18A C13A N5A 178.9(4) . . . . ?
C6A N10A C23A C22A -172.2(4) . . . . ?
C9A N10A C23A C22A 11.0(7) . . . . ?
C6A N10A C23A C24A 8.5(7) . . . . ?
C9A N10A C23A C24A -168.3(4) . . . . ?
C6B N10B C9B C8B 0.5(5) . . . . ?
C23B N10B C9B C8B 179.5(4) . . . . ?
C3A N2A C1A N5A 0.3(5) . . . . ?
C11A N2A C1A N5A -177.7(5) . . . . ?
C3A N2A C1A Rh1 173.5(4) . . . . ?
C11A N2A C1A Rh1 -4.5(8) . . . . ?
C13A N5A C1A N2A 179.3(4) . . . . ?
C4A N5A C1A N2A -0.8(5) . . . . ?
C13A N5A C1A Rh1 5.8(7) . . . . ?
C4A N5A C1A Rh1 -174.3(3) . . . . ?
C20B C21B C29B C31B -113.2(6) . . . . ?
C22B C21B C29B C31B 65.5(6) . . . . ?
C20B C21B C29B C30B 127.2(5) . . . . ?
C22B C21B C29B C30B -54.2(7) . . . . ?
C20B C21B C29B C32B 6.1(8) . . . . ?
C22B C21B C29B C32B -175.3(5) . . . . ?
Rh3 O2C C35C C34C -0.9(6) . . . . ?
Rh3 O2C C35C C36C -177.5(5) . . . . ?
C14B C15B C25B C27B -71.2(6) . . . . ?
C16B C15B C25B C27B 106.1(6) . . . . ?
C14B C15B C25B C28B 166.6(5) . . . . ?
C16B C15B C25B C28B -16.0(7) . . . . ?
C14B C15B C25B C26B 49.0(7) . . . . ?
C16B C15B C25B C26B -133.7(5) . . . . ?
N10B C9B C8B N7B -0.6(5) . . . . ?
C6B N7B C8B C9B 0.6(6) . . . . ?
C12B N7B C8B C9B -177.3(4) . . . . ?
C18A N1A C24A C19A 4.4(5) . . . . ?
Rh1 N1A C24A C19A 161.6(3) . . . . ?
C18A N1A C24A C23A -171.8(5) . . . . ?
Rh1 N1A C24A C23A -14.7(7) . . . . ?
C22A C23A C24A N1A 178.9(4) . . . . ?
N10A C23A C24A N1A -1.8(7) . . . . ?
C22A C23A C24A C19A 2.8(7) . . . . ?
N10A C23A C24A C19A -177.8(4) . . . . ?
N1A C24A C19A C20A 179.2(4) . . . . ?
C23A C24A C19A C20A -4.1(7) . . . . ?
N1A C24A C19A C17A -3.7(5) . . . . ?
C23A C24A C19A C17A 173.0(4) . . . . ?
N1A C18A C17A C16A 178.5(4) . . . . ?
C13A C18A C17A C16A 2.3(7) . . . . ?
N1A C18A C17A C19A 1.3(5) . . . . ?
C13A C18A C17A C19A -174.8(4) . . . . ?
C20A C19A C17A C16A 1.4(10) . . . . ?
C24A C19A C17A C16A -175.2(6) . . . . ?
C20A C19A C17A C18A 178.0(5) . . . . ?
C24A C19A C17A C18A 1.4(5) . . . . ?
N10C C9C C8C N7C 0.4(6) . . . . ?
C6C N7C C8C C9C -0.6(6) . . . . ?
C12C N7C C8C C9C -178.0(5) . . . . ?
C6A N10A C9A C8A -0.2(6) . . . . ?
C23A N10A C9A C8A 177.0(4) . . . . ?
C24A C19A C20A C21A 1.5(8) . . . . ?
C17A C19A C20A C21A -174.7(5) . . . . ?
C1B N2B C3B C4B -0.2(7) . . . . ?
C11B N2B C3B C4B 175.5(5) . . . . ?
C17C C16C C15C C14C -0.2(8) . . . . ?
C17C C16C C15C C25C 179.2(6) . . . . ?
C13C C14C C15C C16C 1.5(9) . . . . ?
C13C C14C C15C C25C -177.9(6) . . . . ?
N10A C23A C22A C21A -178.2(5) . . . . ?
C24A C23A C22A C21A 1.1(7) . . . . ?
N10A C9A C8A N7A -0.1(6) . . . . ?
C6A N7A C8A C9A 0.4(6) . . . . ?
C12A N7A C8A C9A -174.7(5) . . . . ?
C19A C20A C21A C22A 2.3(8) . . . . ?
C19A C20A C21A C29A -178.2(5) . . . . ?
C23A C22A C21A C20A -3.7(8) . . . . ?
C23A C22A C21A C29A 176.8(5) . . . . ?
N5A C13A C14A C15A 178.9(5) . . . . ?
C18A C13A C14A C15A -1.5(8) . . . . ?
C1A N5A C4A C3A 1.0(6) . . . . ?
C13A N5A C4A C3A -179.1(5) . . . . ?
N2B C3B C4B N5B 0.8(6) . . . . ?
C1B N5B C4B C3B -1.2(6) . . . . ?
C13B N5B C4B C3B -179.5(5) . . . . ?
N5A C4A C3A N2A -0.7(6) . . . . ?
C1A N2A C3A C4A 0.3(6) . . . . ?
C11A N2A C3A C4A 178.4(5) . . . . ?
O1A C33A C34A C35A -174.6(6) . . . . ?
Rh1 C33A C34A C35A 3.8(7) . . . . ?
C13A C14A C15A C16A 2.1(9) . . . . ?
C13A C14A C15A C25A -180.0(5) . . . . ?
C14A C15A C16A C17A -0.5(9) . . . . ?
C25A C15A C16A C17A -178.3(6) . . . . ?
C18A C17A C16A C15A -1.7(8) . . . . ?
C19A C17A C16A C15A 174.5(5) . . . . ?
C20A C21A C29A C32A 23.5(8) . . . . ?
C22A C21A C29A C32A -157.1(5) . . . . ?
C20A C21A C29A C30A -100.2(7) . . . . ?
C22A C21A C29A C30A 79.2(7) . . . . ?
C20A C21A C29A C31A 141.1(6) . . . . ?
C22A C21A C29A C31A -39.5(7) . . . . ?
O1C C33C C34C C35C -176.2(6) . . . . ?
Rh3 C33C C34C C35C 3.0(7) . . . . ?
O2C C35C C34C C33C -1.5(8) . . . . ?
C36C C35C C34C C33C 175.0(6) . . . . ?
Rh2 O2B C35B C34B 1.2(8) . . . . ?
Rh2 O2B C35B C36D -169.0(8) . . . . ?
Rh2 O2B C35B C36E 163.9(9) . . . . ?
Rh1 O2A C35A C34A -2.5(7) . . . . ?
Rh1 O2A C35A C36A 178.6(5) . . . . ?
C33A C34A C35A O2A -0.8(9) . . . . ?
C33A C34A C35A C36A 177.9(7) . . . . ?
O2B C35B C34B C33B -2.8(11) . . . . ?
C36D C35B C34B C33B 165.4(10) . . . . ?
C36E C35B C34B C33B -165.6(9) . . . . ?
O1B C33B C34B C35B -177.7(7) . . . . ?
Rh2 C33B C34B C35B 2.9(8) . . . . ?
C16C C15C C25C C26C -123.9(8) . . . . ?
C14C C15C C25C C26C 55.5(10) . . . . ?
C16C C15C C25C C28C -2.2(11) . . . . ?
C14C C15C C25C C28C 177.2(7) . . . . ?
C16C C15C C25C C27C 117.5(7) . . . . ?
C14C C15C C25C C27C -63.1(9) . . . . ?
O2C C35C C36C C37F 173.1(19) . . . . ?
C34C C35C C36C C37F -3(2) . . . . ?
O2C C35C C36C C37G 166.4(17) . . . . ?
C34C C35C C36C C37G -9.8(19) . . . . ?
C38F C37F C36C C35C 80(3) . . . . ?
C38G C37G C36C C35C 170(2) . . . . ?
C16A C15A C25A C28A -13.7(11) . . . . ?
C14A C15A C25A C28A 168.4(9) . . . . ?
C16A C15A C25A C27A 110.8(9) . . . . ?
C14A C15A C25A C27A -67.1(9) . . . . ?
C16A C15A C25A C26A -133.3(8) . . . . ?
C14A C15A C25A C26A 48.9(10) . . . . ?
C4S O1S C1S C2S -6.3(12) . . . . ?
O1S C1S C2S C3S -9.0(14) . . . . ?
C1S O1S C4S C3S 19.0(13) . . . . ?
O2B C35B C36D C37D 177.9(12) . . . . ?
C34B C35B C36D C37D 9(2) . . . . ?
C35B C36D C37D C38D 175.6(18) . . . . ?
C36D C37D C38D C39D -177(2) . . . . ?
O2B C35B C36E C37E 68.3(17) . . . . ?
C34B C35B C36E C37E -129.0(14) . . . . ?
C35B C36E C37E C38E 172(2) . . . . ?
C36E C37E C38E C39E -176(3) . . . . ?
C38A C37A C36A C35A -173.4(13) . . . . ?
O2A C35A C36A C37A 110.5(16) . . . . ?
C34A C35A C36A C37A -68.2(18) . . . . ?
C1S C2S C3S C4S 19.4(14) . . . . ?
O1S C4S C3S C2S -23.4(14) . . . . ?

_refine_diff_density_max         2.151
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.083

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, thf'
_chemical_properties_physical    Air-sensitive
