# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_0708_0m
_database_code_depnum_ccdc_archive 'CCDC 1846987'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H44 N3 P2 Rh'
_chemical_formula_weight         623.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   10.9778(7)
_cell_length_b                   16.1480(10)
_cell_length_c                   17.5888(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2308(16)
_cell_angle_gamma                90.00
_cell_volume                     2993.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      66.80

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    5.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3901
_exptl_absorpt_correction_T_max  0.4767
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20033
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.28
_diffrn_reflns_theta_max         66.90
_reflns_number_total             5214
_reflns_number_gt                5064
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+2.7520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5214
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.30461(7) 0.78554(4) 0.77375(5) 0.04161(18) Uani 1 1 d . . .
P2 P 0.70201(6) 0.77288(4) 0.76008(4) 0.03800(17) Uani 1 1 d . . .
N2 N 0.5208(2) 0.68034(13) 0.81400(14) 0.0406(5) Uani 1 1 d . . .
N3 N 0.7211(2) 0.67367(15) 0.79657(18) 0.0534(7) Uani 1 1 d . . .
H3 H 0.7881 0.6455 0.7955 0.064 Uiso 1 1 calc R . .
C5 C 0.4406(3) 0.57320(17) 0.88148(19) 0.0507(7) Uani 1 1 d . . .
H5 H 0.3736 0.5511 0.8987 0.061 Uiso 1 1 calc R . .
C4 C 0.4269(3) 0.64763(17) 0.84027(17) 0.0426(6) Uani 1 1 d . . .
N1 N 0.3185(3) 0.69398(17) 0.8250(2) 0.0563(8) Uani 1 1 d . . .
H1 H 0.263(4) 0.675(3) 0.833(3) 0.068 Uiso 1 1 d . . .
C3 C 0.6315(3) 0.63848(16) 0.82739(18) 0.0429(6) Uani 1 1 d . . .
C1 C 0.5548(3) 0.53295(17) 0.89629(19) 0.0530(8) Uani 1 1 d . . .
H1A H 0.5671 0.4832 0.9253 0.064 Uiso 1 1 calc R . .
C30 C 0.4426(3) 1.0098(2) 0.5993(2) 0.0659(10) Uani 1 1 d . . .
H30 H 0.4212 1.0176 0.5442 0.079 Uiso 1 1 calc R . .
C2 C 0.6517(3) 0.56427(17) 0.8694(2) 0.0517(7) Uani 1 1 d . . .
H2 H 0.7297 0.5363 0.8791 0.062 Uiso 1 1 calc R . .
C29 C 0.4644(3) 1.0772(2) 0.6489(3) 0.0674(11) Uani 1 1 d . . .
H29 H 0.4582 1.1312 0.6282 0.081 Uiso 1 1 calc R . .
C31 C 0.4520(3) 0.9301(2) 0.6304(2) 0.0531(7) Uani 1 1 d . . .
H31 H 0.4365 0.8851 0.5950 0.064 Uiso 1 1 calc R . .
C27 C 0.5044(3) 0.9844(2) 0.7598(2) 0.0487(7) Uani 1 1 d . . .
H27 H 0.5253 0.9776 0.8150 0.058 Uiso 1 1 calc R . .
C28 C 0.4955(3) 1.0645(2) 0.7292(3) 0.0613(9) Uani 1 1 d . . .
H28 H 0.5109 1.1101 0.7638 0.074 Uiso 1 1 calc R . .
C26 C 0.4835(2) 0.91321(16) 0.71162(18) 0.0404(6) Uani 1 1 d . . .
Rh1 Rh 0.500804(18) 0.796861(11) 0.759451(13) 0.03650(10) Uani 1 1 d . . .
C11 C 0.8345(3) 0.82803(19) 0.82860(18) 0.0463(7) Uani 1 1 d . . .
H11 H 0.9153 0.8049 0.8234 0.056 Uiso 1 1 calc R . .
C6 C 0.7570(3) 0.76096(17) 0.67158(19) 0.0481(7) Uani 1 1 d . . .
H6 H 0.8385 0.7304 0.6859 0.058 Uiso 1 1 calc R . .
C21 C 0.2433(3) 0.8522(2) 0.8379(2) 0.0534(7) Uani 1 1 d . . .
H21 H 0.1739 0.8223 0.8520 0.064 Uiso 1 1 calc R . .
C22 C 0.1912(4) 0.9366(2) 0.8023(3) 0.0679(10) Uani 1 1 d . . .
H22A H 0.2468 0.9617 0.7738 0.081 Uiso 1 1 calc R . .
H22B H 0.1057 0.9309 0.7662 0.081 Uiso 1 1 calc R . .
C16 C 0.1635(3) 0.7673(2) 0.6904(2) 0.0560(8) Uani 1 1 d . A .
H16 H 0.0874 0.7630 0.7099 0.067 Uiso 1 1 calc R . .
C15 C 0.8297(4) 0.8166(3) 0.9138(2) 0.0756(11) Uani 1 1 d . . .
H15A H 0.8769 0.7672 0.9377 0.091 Uiso 1 1 calc R . .
H15B H 0.7420 0.8121 0.9165 0.091 Uiso 1 1 calc R . .
C20 C 0.1432(3) 0.8352(3) 0.6263(2) 0.0691(10) Uani 1 1 d . A .
H20A H 0.0619 0.8634 0.6200 0.083 Uiso 1 1 calc R . .
H20B H 0.2115 0.8763 0.6403 0.083 Uiso 1 1 calc R . .
C7 C 0.6602(5) 0.7141(3) 0.6025(3) 0.0809(13) Uani 1 1 d . . .
H7A H 0.6914 0.6585 0.5958 0.097 Uiso 1 1 calc R . .
H7B H 0.5777 0.7090 0.6135 0.097 Uiso 1 1 calc R . .
C17 C 0.1799(6) 0.6869(3) 0.6469(3) 0.0896(15) Uani 1 1 d . . .
H17 H 0.182(8) 0.640(6) 0.676(5) 0.108 Uiso 0.606(14) 1 d P A 1
H17A H 0.054(12) 0.672(8) 0.610(8) 0.108 Uiso 0.394(14) 1 d P A 2
C23 C 0.1898(5) 0.9867(3) 0.8738(3) 0.0929(15) Uani 1 1 d . . .
H23A H 0.1863 1.0461 0.8620 0.111 Uiso 1 1 calc R . .
H23B H 0.1173 0.9718 0.8932 0.111 Uiso 1 1 calc R . .
C8 C 0.6486(4) 0.7663(3) 0.5286(3) 0.0797(11) Uani 1 1 d . . .
H8A H 0.6489 0.7307 0.4835 0.096 Uiso 1 1 calc R . .
H8B H 0.5694 0.7980 0.5154 0.096 Uiso 1 1 calc R . .
C10 C 0.7753(3) 0.8436(2) 0.63329(19) 0.0514(7) Uani 1 1 d . . .
H10A H 0.7117 0.8841 0.6386 0.062 Uiso 1 1 calc R . .
H10B H 0.8601 0.8662 0.6579 0.062 Uiso 1 1 calc R . .
C12 C 0.8329(3) 0.92231(19) 0.8135(2) 0.0584(8) Uani 1 1 d . . .
H12A H 0.7540 0.9391 0.7746 0.070 Uiso 1 1 calc R . .
H12B H 0.9049 0.9389 0.7943 0.070 Uiso 1 1 calc R . .
C9 C 0.7590(4) 0.8229(3) 0.5464(2) 0.0678(9) Uani 1 1 d . . .
H9A H 0.7411 0.8727 0.5133 0.081 Uiso 1 1 calc R . .
H9B H 0.8345 0.7954 0.5391 0.081 Uiso 1 1 calc R . .
C13 C 0.8430(5) 0.9613(3) 0.8958(3) 0.0946(16) Uani 1 1 d . . .
H13A H 0.9007 1.0088 0.9053 0.114 Uiso 1 1 calc R . .
H13B H 0.7595 0.9799 0.8988 0.114 Uiso 1 1 calc R . .
C25 C 0.3451(4) 0.8734(3) 0.9148(3) 0.0834(12) Uani 1 1 d . . .
H25A H 0.4302 0.8702 0.9076 0.100 Uiso 1 1 calc R . .
H25B H 0.3403 0.8360 0.9578 0.100 Uiso 1 1 calc R . .
C14 C 0.8926(5) 0.8954(3) 0.9549(3) 0.0913(14) Uani 1 1 d . . .
H14A H 0.8688 0.9056 1.0038 0.110 Uiso 1 1 calc R . .
H14B H 0.9853 0.8917 0.9676 0.110 Uiso 1 1 calc R . .
C24 C 0.3118(5) 0.9642(4) 0.9324(4) 0.117(2) Uani 1 1 d . . .
H24A H 0.3035 0.9682 0.9863 0.141 Uiso 1 1 calc R . .
H24B H 0.3792 1.0019 0.9277 0.141 Uiso 1 1 calc R . .
C19 C 0.1441(7) 0.7897(4) 0.5500(3) 0.1043(19) Uani 1 1 d . . .
H19 H 0.225(10) 0.796(6) 0.550(7) 0.125 Uiso 0.606(14) 1 d P A 1
H19A H 0.060(15) 0.797(8) 0.497(10) 0.125 Uiso 0.394(14) 1 d P A 2
C0AA C 0.1157(10) 0.6984(5) 0.5664(5) 0.086(3) Uiso 0.606(14) 1 d P A 1
H0AA H 0.0243 0.6894 0.5567 0.103 Uiso 0.606(14) 1 calc PR A 1
H0AB H 0.1479 0.6605 0.5331 0.103 Uiso 0.606(14) 1 calc PR A 1
C0AB C 0.2063(14) 0.7146(7) 0.5754(7) 0.079(4) Uiso 0.394(14) 1 d P A 2
H0AC H 0.2980 0.7220 0.5850 0.095 Uiso 0.394(14) 1 calc PR A 2
H0AD H 0.1779 0.6727 0.5339 0.095 Uiso 0.394(14) 1 calc PR 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
P1 N1 1.716(3) . ?
P1 C21 1.820(3) . ?
P1 C16 1.835(4) . ?
P1 Rh1 2.2446(7) . ?
P2 N3 1.717(2) . ?
P2 C6 1.831(3) . ?
P2 C11 1.839(3) . ?
P2 Rh1 2.2395(7) . ?
N2 C4 1.350(4) . ?
N2 C3 1.353(4) . ?
N2 Rh1 2.096(2) . ?
N3 C3 1.372(4) . ?
C5 C1 1.371(5) . ?
C5 C4 1.390(4) . ?
C4 N1 1.368(4) . ?
C3 C2 1.393(4) . ?
C1 C2 1.376(5) . ?
C30 C29 1.373(6) . ?
C30 C31 1.392(4) . ?
C29 C28 1.372(6) . ?
C31 C26 1.399(4) . ?
C27 C28 1.393(5) . ?
C27 C26 1.408(4) . ?
C26 Rh1 2.046(3) . ?
C11 C15 1.525(5) . ?
C11 C12 1.545(4) . ?
C6 C10 1.534(4) . ?
C6 C7 1.567(5) . ?
C21 C25 1.533(5) . ?
C21 C22 1.540(5) . ?
C22 C23 1.499(6) . ?
C16 C17 1.542(6) . ?
C16 C20 1.543(5) . ?
C15 C14 1.530(6) . ?
C20 C19 1.532(7) . ?
C7 C8 1.526(6) . ?
C17 C0AA 1.406(10) . ?
C17 C0AB 1.440(13) . ?
C23 C24 1.489(8) . ?
C8 C9 1.480(6) . ?
C10 C9 1.525(5) . ?
C12 C13 1.554(6) . ?
C13 C14 1.481(7) . ?
C25 C24 1.562(7) . ?
C19 C0AB 1.401(13) . ?
C19 C0AA 1.550(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C21 100.24(15) . . ?
N1 P1 C16 102.30(16) . . ?
C21 P1 C16 102.37(16) . . ?
N1 P1 Rh1 100.49(10) . . ?
C21 P1 Rh1 123.66(11) . . ?
C16 P1 Rh1 123.08(11) . . ?
N3 P2 C6 100.66(13) . . ?
N3 P2 C11 102.44(14) . . ?
C6 P2 C11 102.70(14) . . ?
N3 P2 Rh1 100.38(9) . . ?
C6 P2 Rh1 125.00(11) . . ?
C11 P2 Rh1 121.18(10) . . ?
C4 N2 C3 118.7(2) . . ?
C4 N2 Rh1 121.06(18) . . ?
C3 N2 Rh1 120.17(18) . . ?
C3 N3 P2 120.56(19) . . ?
C1 C5 C4 118.0(3) . . ?
N2 C4 N1 115.1(2) . . ?
N2 C4 C5 122.4(3) . . ?
N1 C4 C5 122.5(3) . . ?
C4 N1 P1 121.3(2) . . ?
N2 C3 N3 115.6(2) . . ?
N2 C3 C2 121.6(3) . . ?
N3 C3 C2 122.7(3) . . ?
C5 C1 C2 121.0(3) . . ?
C29 C30 C31 120.2(3) . . ?
C1 C2 C3 118.3(3) . . ?
C28 C29 C30 119.0(3) . . ?
C30 C31 C26 123.5(3) . . ?
C28 C27 C26 122.9(3) . . ?
C29 C28 C27 120.4(4) . . ?
C31 C26 C27 114.0(3) . . ?
C31 C26 Rh1 124.5(2) . . ?
C27 C26 Rh1 121.5(2) . . ?
C26 Rh1 N2 177.18(11) . . ?
C26 Rh1 P2 98.00(7) . . ?
N2 Rh1 P2 82.27(7) . . ?
C26 Rh1 P1 97.99(7) . . ?
N2 Rh1 P1 81.75(7) . . ?
P2 Rh1 P1 164.01(3) . . ?
C15 C11 C12 106.6(3) . . ?
C15 C11 P2 110.3(2) . . ?
C12 C11 P2 113.3(2) . . ?
C10 C6 C7 102.9(3) . . ?
C10 C6 P2 113.4(2) . . ?
C7 C6 P2 113.3(2) . . ?
C25 C21 C22 104.9(3) . . ?
C25 C21 P1 112.0(3) . . ?
C22 C21 P1 115.5(2) . . ?
C23 C22 C21 103.1(4) . . ?
C17 C16 C20 104.4(3) . . ?
C17 C16 P1 110.0(3) . . ?
C20 C16 P1 112.8(2) . . ?
C11 C15 C14 103.3(4) . . ?
C19 C20 C16 105.3(4) . . ?
C8 C7 C6 105.7(3) . . ?
C0AA C17 C0AB 41.0(6) . . ?
C0AA C17 C16 107.0(5) . . ?
C0AB C17 C16 104.6(6) . . ?
C24 C23 C22 103.3(4) . . ?
C9 C8 C7 107.0(4) . . ?
C9 C10 C6 104.8(3) . . ?
C11 C12 C13 104.1(3) . . ?
C8 C9 C10 102.0(3) . . ?
C14 C13 C12 106.3(3) . . ?
C21 C25 C24 103.3(4) . . ?
C13 C14 C15 103.7(3) . . ?
C23 C24 C25 107.9(4) . . ?
C0AB C19 C20 104.9(6) . . ?
C0AB C19 C0AA 39.1(6) . . ?
C20 C19 C0AA 104.0(5) . . ?
C17 C0AA C19 104.1(6) . . ?
C19 C0AB C17 110.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 1846989'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H120 N6 O3 P4 Rh2'
_chemical_formula_weight         1687.64

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C_2/c

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

_cell_length_a                   29.2408(9)
_cell_length_b                   13.8295(4)
_cell_length_c                   25.4214(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.9250(10)
_cell_angle_gamma                90.00
_cell_volume                     8818.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8674
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      72.2

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552.0
_exptl_absorpt_coefficient_mu    4.101
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79256
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         72.22
_reflns_number_total             8674
_reflns_number_gt                8302
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+13.8314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8674
_refine_ls_number_parameters     500
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11933(7) 0.49912(14) 0.04855(8) 0.0284(4) Uani 1 1 d . . .
C2 C 0.11329(9) 0.56186(16) 0.00270(9) 0.0381(5) Uani 1 1 d . . .
H2 H 0.0922 0.5444 -0.0393 0.046 Uiso 1 1 calc R . .
C3 C 0.13884(9) 0.65033(16) 0.01986(10) 0.0400(5) Uani 1 1 d . . .
H3 H 0.1350 0.6945 -0.0108 0.048 Uiso 1 1 calc R . .
C4 C 0.16975(9) 0.67532(15) 0.08074(10) 0.0372(4) Uani 1 1 d . . .
H4 H 0.1873 0.7361 0.0925 0.045 Uiso 1 1 calc R . .
C5 C 0.17464(8) 0.60885(14) 0.12486(9) 0.0296(4) Uani 1 1 d . . .
C6 C 0.20148(8) 0.61356(15) 0.29047(9) 0.0325(4) Uani 1 1 d . . .
H6 H 0.2251 0.6717 0.3031 0.039 Uiso 1 1 calc R . .
C7 C 0.14360(9) 0.64820(18) 0.25981(11) 0.0444(5) Uani 1 1 d . . .
H7A H 0.1370 0.7028 0.2316 0.053 Uiso 1 1 calc R . .
H7B H 0.1184 0.5952 0.2367 0.053 Uiso 1 1 calc R . .
C8 C 0.13819(12) 0.6800(2) 0.31350(14) 0.0662(8) Uani 1 1 d . . .
H8A H 0.1515 0.7469 0.3260 0.079 Uiso 1 1 calc R . .
H8B H 0.1005 0.6772 0.3026 0.079 Uiso 1 1 calc R . .
C9 C 0.17178(12) 0.6094(2) 0.36443(13) 0.0612(7) Uani 1 1 d . . .
H9A H 0.1489 0.5597 0.3674 0.073 Uiso 1 1 calc R . .
H9B H 0.1916 0.6437 0.4042 0.073 Uiso 1 1 calc R . .
C10 C 0.21097(10) 0.56183(17) 0.34867(10) 0.0408(5) Uani 1 1 d . . .
H10A H 0.2482 0.5707 0.3826 0.049 Uiso 1 1 calc R . .
H10B H 0.2036 0.4917 0.3410 0.049 Uiso 1 1 calc R . .
C11 C 0.28692(8) 0.52731(16) 0.28177(9) 0.0370(4) Uani 1 1 d . . .
H11 H 0.3034 0.5917 0.2990 0.044 Uiso 1 1 calc R . .
C12 C 0.30692(10) 0.4917(2) 0.23955(13) 0.0591(7) Uani 1 1 d . . .
H12 H 0.3033 0.5270 0.2033 0.071 Uiso 1 1 calc R . .
C13 C 0.30765(9) 0.4538(2) 0.33478(11) 0.0486(5) Uani 1 1 d . . .
H13A H 0.3236 0.4874 0.3748 0.058 Uiso 1 1 calc R . .
H13B H 0.2784 0.4115 0.3300 0.058 Uiso 1 1 calc R . .
C14 C 0.3247(2) 0.3955(4) 0.2565(3) 0.0494(12) Uani 0.50 1 d P . .
H14A H 0.3521 0.3788 0.2462 0.059 Uiso 0.50 1 calc PR . .
H14B H 0.2947 0.3492 0.2359 0.059 Uiso 0.50 1 calc PR . .
C15 C 0.16226(8) 0.24573(14) 0.08043(9) 0.0307(4) Uani 1 1 d . . .
H15 H 0.1773 0.1944 0.1127 0.037 Uiso 1 1 calc R . .
C16 C 0.13533(9) 0.19582(18) 0.01673(10) 0.0432(5) Uani 1 1 d . . .
H16A H 0.1304 0.1259 0.0206 0.052 Uiso 1 1 calc R . .
H16B H 0.1001 0.2252 -0.0113 0.052 Uiso 1 1 calc R . .
C17 C 0.20938(8) 0.30452(16) 0.08479(9) 0.0357(4) Uani 1 1 d . . .
H17A H 0.2102 0.3708 0.1000 0.043 Uiso 1 1 calc R . .
H17B H 0.2438 0.2725 0.1127 0.043 Uiso 1 1 calc R . .
C18 C 0.19886(11) 0.3071(2) 0.01984(12) 0.0533(6) Uani 1 1 d . . .
H18A H 0.1748 0.3613 -0.0036 0.064 Uiso 1 1 calc R . .
H18B H 0.2326 0.3142 0.0199 0.064 Uiso 1 1 calc R . .
C19 C 0.17288(12) 0.2113(2) -0.00717(12) 0.0574(7) Uani 1 1 d . . .
H19A H 0.1997 0.1590 0.0067 0.069 Uiso 1 1 calc R . .
H19B H 0.1530 0.2138 -0.0525 0.069 Uiso 1 1 calc R . .
C20 C 0.06002(8) 0.24972(15) 0.07029(9) 0.0339(4) Uani 1 1 d . . .
H20 H 0.0441 0.2340 0.0258 0.041 Uiso 1 1 calc R . .
C21 C 0.07232(10) 0.15479(17) 0.10617(13) 0.0479(5) Uani 1 1 d . . .
H21A H 0.0887 0.1071 0.0917 0.057 Uiso 1 1 calc R . .
H21B H 0.0966 0.1657 0.1506 0.057 Uiso 1 1 calc R . .
C22 C 0.01741(12) 0.1206(2) 0.09241(17) 0.0705(8) Uani 1 1 d . . .
H22A H 0.0002 0.0796 0.0552 0.085 Uiso 1 1 calc R . .
H22B H 0.0206 0.0829 0.1273 0.085 Uiso 1 1 calc R . .
C23 C -0.01443(16) 0.2111(3) 0.0826(3) 0.1042(16) Uani 1 1 d . . .
H23A H -0.0208 0.2204 0.1170 0.125 Uiso 1 1 calc R . .
H23B H -0.0494 0.2062 0.0441 0.125 Uiso 1 1 calc R . .
C24 C 0.01688(9) 0.29596(18) 0.07918(12) 0.0479(6) Uani 1 1 d . . .
H24A H 0.0331 0.3344 0.1175 0.058 Uiso 1 1 calc R . .
H24B H -0.0064 0.3386 0.0442 0.058 Uiso 1 1 calc R . .
C25 C 0.17827(8) 0.32197(14) 0.24073(9) 0.0318(4) Uani 1 1 d . . .
C26 C 0.14820(8) 0.32221(14) 0.27512(9) 0.0344(4) Uani 1 1 d . . .
C27 C 0.16567(12) 0.26708(18) 0.32772(11) 0.0531(6) Uani 1 1 d . . .
H27 H 0.1954 0.2252 0.3412 0.064 Uiso 1 1 calc R . .
C28 C 0.13985(17) 0.2727(2) 0.36085(14) 0.0746(9) Uani 1 1 d . . .
H28 H 0.1523 0.2355 0.3971 0.089 Uiso 1 1 calc R . .
C29 C 0.09672(15) 0.3317(3) 0.34129(15) 0.0739(9) Uani 1 1 d . . .
H29 H 0.0792 0.3351 0.3640 0.089 Uiso 1 1 calc R . .
C30 C 0.07827(12) 0.3866(2) 0.28861(14) 0.0607(7) Uani 1 1 d . . .
H30 H 0.0481 0.4274 0.2751 0.073 Uiso 1 1 calc R . .
C31 C 0.10427(9) 0.38163(18) 0.25564(10) 0.0416(5) Uani 1 1 d . . .
H31 H 0.0918 0.4193 0.2195 0.050 Uiso 1 1 calc R . .
C32 C 0.00036(12) 0.5590(3) 0.13301(15) 0.0755(9) Uani 1 1 d D . .
H32 H -0.0040 0.4933 0.1405 0.091 Uiso 1 1 calc R . .
C33 C -0.02322(16) 0.6279(4) 0.1464(2) 0.0970(13) Uani 1 1 d . . .
H33 H -0.0449 0.6107 0.1627 0.116 Uiso 1 1 calc R . .
C34 C -0.01730(19) 0.7226(4) 0.1374(2) 0.1118(17) Uani 1 1 d . . .
H34 H -0.0345 0.7711 0.1476 0.134 Uiso 1 1 calc R . .
C35 C 0.01515(18) 0.7488(3) 0.1125(2) 0.1116(18) Uani 1 1 d . . .
H35 H 0.0209 0.8144 0.1063 0.134 Uiso 1 1 calc R . .
C36 C 0.03814(12) 0.6719(3) 0.09762(15) 0.0783(10) Uani 1 1 d . . .
H36 H 0.0591 0.6848 0.0796 0.094 Uiso 1 1 calc R . .
C37 C 0.03040(12) 0.5810(3) 0.10893(15) 0.0691(9) Uani 1 1 d D . .
H37 H 0.0468 0.5300 0.0995 0.083 Uiso 1 1 calc R . .
C38 C 0.1731(2) 0.0137(3) 0.40708(18) 0.0877(11) Uani 1 1 d . . .
H38 H 0.1604 -0.0164 0.3684 0.105 Uiso 1 1 calc R . .
C39 C 0.21066(19) 0.1003(3) 0.51848(18) 0.0828(11) Uani 1 1 d . . .
H39 H 0.2245 0.1306 0.5573 0.099 Uiso 1 1 calc R . .
C40 C 0.22463(18) 0.0390(3) 0.44185(19) 0.0819(10) Uani 1 1 d . . .
H40 H 0.2483 0.0266 0.4274 0.098 Uiso 1 1 calc R . .
C41 C 0.24333(18) 0.0818(3) 0.4970(2) 0.0855(11) Uani 1 1 d . . .
H41 H 0.2799 0.0989 0.5208 0.103 Uiso 1 1 calc R . .
C42 C 0.1588(2) 0.0767(3) 0.4857(2) 0.0855(13) Uani 1 1 d . . .
H42 H 0.1362 0.0900 0.5015 0.103 Uiso 1 1 calc R . .
C43 C 0.13798(17) 0.0324(3) 0.4284(2) 0.0921(12) Uani 1 1 d . . .
H43 H 0.1013 0.0154 0.4046 0.111 Uiso 1 1 calc R . .
C44 C 0.0249(3) -0.0526(5) 0.2514(3) 0.151(3) Uani 1 1 d . . .
H44A H 0.0210 -0.0868 0.2151 0.181 Uiso 1 1 calc R . .
H44B H 0.0515 -0.0879 0.2885 0.181 Uiso 1 1 calc R . .
C45 C 0.0437(2) 0.0451(7) 0.2529(3) 0.168(4) Uani 1 1 d . . .
H45A H 0.0486 0.0559 0.2176 0.202 Uiso 1 1 calc R . .
H45B H 0.0784 0.0554 0.2912 0.202 Uiso 1 1 calc R . .
C46 C 0.34958(16) 0.3955(3) 0.3301(2) 0.0879(12) Uani 1 1 d . . .
H46 H 0.3689 0.3392 0.3571 0.105 Uiso 1 1 calc R . .
C14' C 0.3584(4) 0.4277(5) 0.2887(5) 0.085(2) Uani 0.50 1 d P . .
H14C H 0.3640 0.3731 0.2675 0.101 Uiso 0.50 1 calc PR . .
H14D H 0.3909 0.4683 0.3078 0.101 Uiso 0.50 1 calc PR . .
H2N H 0.0793(11) 0.395(2) 0.0031(14) 0.050(8) Uiso 1 1 d . . .
H3N H 0.2236(11) 0.673(2) 0.1970(12) 0.048(7) Uiso 1 1 d . . .
N1 N 0.14915(6) 0.52240(11) 0.10870(7) 0.0264(3) Uani 1 1 d . . .
N2 N 0.09610(7) 0.40888(12) 0.03696(8) 0.0322(4) Uani 1 1 d . . .
N3 N 0.20511(8) 0.62643(13) 0.18603(8) 0.0370(4) Uani 1 1 d . . .
O1 O 0.21336(7) 0.25988(13) 0.25670(9) 0.0555(4) Uani 1 1 d . . .
O2 O 0.0000 0.1191(5) 0.2500 0.252(6) Uani 1 2 d S . .
P2 P 0.214173(19) 0.54067(3) 0.23908(2) 0.02787(10) Uani 1 1 d . . .
P3 P 0.119155(18) 0.32455(3) 0.09481(2) 0.02620(10) Uani 1 1 d . . .
Rh1 Rh 0.162418(5) 0.420254(9) 0.177118(5) 0.02389(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.353(2) . ?
C1 N2 1.378(3) . ?
C1 C2 1.390(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(2) . ?
C5 N3 1.359(3) . ?
C6 C7 1.532(3) . ?
C6 C10 1.535(3) . ?
C6 P2 1.8327(19) . ?
C6 H6 1.0000 . ?
C7 C8 1.518(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.543(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.542(3) . ?
C11 C12 1.543(3) . ?
C11 P2 1.834(2) . ?
C11 H11 1.0000 . ?
C12 C14 1.413(6) . ?
C12 C14' 1.636(9) . ?
C12 H12 1.0000 . ?
C13 C46 1.523(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C46 1.623(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.552(3) . ?
C15 C17 1.554(3) . ?
C15 P3 1.8395(19) . ?
C15 H15 1.0000 . ?
C16 C19 1.519(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.505(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C24 1.531(3) . ?
C20 C21 1.532(3) . ?
C20 P3 1.828(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.503(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O1 1.236(3) . ?
C25 C26 1.525(3) . ?
C25 Rh1 1.9766(19) . ?
C26 C31 1.384(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.318(5) . ?
C32 C37 1.339(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.356(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.432(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.335(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C40 1.343(6) . ?
C38 C43 1.410(6) . ?
C38 H38 0.9500 . ?
C39 C42 1.344(6) . ?
C39 C41 1.347(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.351(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.399(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C44 1.420(14) 2 ?
C44 C45 1.452(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O2 1.608(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C14' 1.284(9) . ?
C46 H46 1.0000 . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
N1 Rh1 2.1161(15) . ?
N2 P3 1.7200(17) . ?
N2 H2N 0.76(3) . ?
N3 P2 1.7112(18) . ?
N3 H3N 0.80(3) . ?
O2 C45 1.608(9) 2 ?
P2 Rh1 2.2571(5) . ?
P3 Rh1 2.2383(5) . ?

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 C1 N2 114.68(16) . . ?
N1 C1 C2 121.97(18) . . ?
N2 C1 C2 123.34(18) . . ?
C3 C2 C1 118.22(19) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.89(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.28(19) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 N3 116.07(17) . . ?
N1 C5 C4 121.50(17) . . ?
N3 C5 C4 122.44(19) . . ?
C7 C6 C10 103.98(18) . . ?
C7 C6 P2 112.63(14) . . ?
C10 C6 P2 115.35(15) . . ?
C7 C6 H6 108.2 . . ?
C10 C6 H6 108.2 . . ?
P2 C6 H6 108.2 . . ?
C8 C7 C6 103.38(19) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C7 105.2(2) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 107.2(2) . . ?
C8 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C6 C10 C9 105.1(2) . . ?
C6 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
C6 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C13 C11 C12 106.2(2) . . ?
C13 C11 P2 113.51(15) . . ?
C12 C11 P2 111.07(15) . . ?
C13 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
P2 C11 H11 108.7 . . ?
C14 C12 C11 107.5(3) . . ?
C14 C12 C14' 37.6(3) . . ?
C11 C12 C14' 99.8(3) . . ?
C14 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C14' C12 H12 126.0 . . ?
C46 C13 C11 104.6(2) . . ?
C46 C13 H13A 110.8 . . ?
C11 C13 H13A 110.8 . . ?
C46 C13 H13B 110.8 . . ?
C11 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C12 C14 C46 103.2(3) . . ?
C12 C14 H14A 111.1 . . ?
C46 C14 H14A 111.1 . . ?
C12 C14 H14B 111.1 . . ?
C46 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C17 105.25(16) . . ?
C16 C15 P3 116.03(14) . . ?
C17 C15 P3 110.42(14) . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
P3 C15 H15 108.3 . . ?
C19 C16 C15 105.73(18) . . ?
C19 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C19 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C18 C17 C15 104.96(17) . . ?
C18 C17 H17A 110.8 . . ?
C15 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C15 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C19 C18 C17 104.4(2) . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C18 C19 C16 103.95(19) . . ?
C18 C19 H19A 111.0 . . ?
C16 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
C16 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C24 C20 C21 103.25(18) . . ?
C24 C20 P3 114.83(15) . . ?
C21 C20 P3 112.99(15) . . ?
C24 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
P3 C20 H20 108.5 . . ?
C22 C21 C20 103.3(2) . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C21 105.6(2) . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
C22 C23 C24 108.2(2) . . ?
C22 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 C20 104.7(2) . . ?
C23 C24 H24A 110.8 . . ?
C20 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C20 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
O1 C25 C26 116.04(18) . . ?
O1 C25 Rh1 123.55(16) . . ?
C26 C25 Rh1 120.36(14) . . ?
C31 C26 C27 119.0(2) . . ?
C31 C26 C25 119.90(18) . . ?
C27 C26 C25 121.0(2) . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.5(2) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C37 C32 H32 119.8 . . ?
C32 C33 C34 121.8(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 116.4(4) . . ?
C36 C35 H35 121.8 . . ?
C34 C35 H35 121.8 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C32 C37 C36 122.4(4) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C40 C38 C43 119.5(4) . . ?
C40 C38 H38 120.3 . . ?
C43 C38 H38 120.3 . . ?
C42 C39 C41 120.9(4) . . ?
C42 C39 H39 119.6 . . ?
C41 C39 H39 119.6 . . ?
C38 C40 C41 121.0(4) . . ?
C38 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C39 C41 C40 120.7(4) . . ?
C39 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C39 C42 C43 120.0(4) . . ?
C39 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 117.9(4) . . ?
C42 C43 H43 121.0 . . ?
C38 C43 H43 121.0 . . ?
C44 C44 C45 111.5(4) 2 . ?
C44 C44 H44A 109.3 2 . ?
C45 C44 H44A 109.3 . . ?
C44 C44 H44B 109.3 2 . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 O2 108.0(5) . . ?
C44 C45 H45A 110.1 . . ?
O2 C45 H45A 110.1 . . ?
C44 C45 H45B 110.1 . . ?
O2 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C14' C46 C13 112.9(4) . . ?
C14' C46 C14 38.3(5) . . ?
C13 C46 C14 100.9(3) . . ?
C14' C46 H46 123.6 . . ?
C13 C46 H46 123.6 . . ?
C14 C46 H46 123.6 . . ?
C46 C14' C12 108.7(5) . . ?
C46 C14' H14C 109.9 . . ?
C12 C14' H14C 109.9 . . ?
C46 C14' H14D 109.9 . . ?
C12 C14' H14D 109.9 . . ?
H14C C14' H14D 108.3 . . ?
C1 N1 C5 119.13(16) . . ?
C1 N1 Rh1 120.62(12) . . ?
C5 N1 Rh1 119.97(12) . . ?
C1 N2 P3 119.84(13) . . ?
C1 N2 H2N 116(2) . . ?
P3 N2 H2N 122(2) . . ?
C5 N3 P2 121.52(15) . . ?
C5 N3 H3N 118(2) . . ?
P2 N3 H3N 119(2) . . ?
C45 O2 C45 101.0(7) 2 . ?
N3 P2 C6 100.05(9) . . ?
N3 P2 C11 101.48(10) . . ?
C6 P2 C11 103.40(9) . . ?
N3 P2 Rh1 100.64(6) . . ?
C6 P2 Rh1 126.48(7) . . ?
C11 P2 Rh1 119.76(7) . . ?
N2 P3 C20 101.88(9) . . ?
N2 P3 C15 103.85(9) . . ?
C20 P3 C15 102.80(9) . . ?
N2 P3 Rh1 100.56(6) . . ?
C20 P3 Rh1 129.39(7) . . ?
C15 P3 Rh1 114.86(6) . . ?
C25 Rh1 N1 176.74(7) . . ?
C25 Rh1 P3 98.07(6) . . ?
N1 Rh1 P3 81.35(4) . . ?
C25 Rh1 P2 98.35(6) . . ?
N1 Rh1 P2 81.66(4) . . ?
P3 Rh1 P2 160.531(18) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        72.22
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.054
