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

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

data_o1
_audit_block_doi                 10.5517/cc148kzy
_database_code_depnum_ccdc_archive 'CCDC 1050930'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C25 H49 Cl N3 O P2 Rh'
_chemical_formula_sum            'C25 H49 Cl N3 O P2 Rh'
_chemical_formula_weight         607.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   15.4568(12)
_cell_length_b                   15.5903(8)
_cell_length_c                   16.3952(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3950.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      29.59

_exptl_crystal_description       square
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17053
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8450
_reflns_number_gt                6826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0670P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         8450
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.39174(2) 0.903836(18) 0.184508(19) 0.03013(10) Uani 1 1 d . . .
Cl1 Cl 0.45163(9) 1.04370(7) 0.19801(10) 0.0565(4) Uani 1 1 d . . .
P1 P 0.26562(8) 0.94137(7) 0.12451(7) 0.0330(3) Uani 1 1 d . . .
P2 P 0.50360(8) 0.83216(6) 0.24189(7) 0.0300(3) Uani 1 1 d . . .
N1 N 0.2222(3) 0.8421(2) 0.1076(2) 0.0376(9) Uani 1 1 d . . .
H1A H 0.1725 0.8374 0.0844 0.045 Uiso 1 1 calc R . .
N2 N 0.4705(3) 0.7296(2) 0.2246(2) 0.0371(9) Uani 1 1 d . . .
H2A H 0.5038 0.6875 0.2373 0.045 Uiso 1 1 calc R . .
N3 N 0.3438(2) 0.7839(2) 0.1676(2) 0.0285(8) Uani 1 1 d . . .
C1 C 0.2668(3) 0.7699(3) 0.1310(3) 0.0327(10) Uani 1 1 d . . .
C2 C 0.2341(3) 0.6883(3) 0.1176(3) 0.0438(12) Uani 1 1 d . . .
H2B H 0.1807 0.6809 0.0925 0.053 Uiso 1 1 calc R . .
C3 C 0.2820(4) 0.6185(3) 0.1423(3) 0.0489(13) Uani 1 1 d . . .
H3A H 0.2611 0.5633 0.1340 0.059 Uiso 1 1 calc R . .
C4 C 0.3607(3) 0.6307(3) 0.1789(3) 0.0405(11) Uani 1 1 d . . .
H4A H 0.3933 0.5839 0.1959 0.049 Uiso 1 1 calc R . .
C5 C 0.3914(3) 0.7138(2) 0.1905(2) 0.0328(9) Uani 1 1 d . . .
C6 C 0.2691(4) 0.9865(3) 0.0178(3) 0.0492(13) Uani 1 1 d . . .
C7 C 0.3443(5) 0.9384(5) -0.0218(4) 0.079(2) Uani 1 1 d . . .
H7A H 0.3505 0.9569 -0.0774 0.118 Uiso 1 1 calc R . .
H7B H 0.3328 0.8779 -0.0206 0.118 Uiso 1 1 calc R . .
H7C H 0.3966 0.9503 0.0075 0.118 Uiso 1 1 calc R . .
C8 C 0.2891(5) 1.0824(4) 0.0222(4) 0.080(2) Uani 1 1 d . . .
H8A H 0.2898 1.1060 -0.0319 0.120 Uiso 1 1 calc R . .
H8B H 0.3446 1.0907 0.0473 0.120 Uiso 1 1 calc R . .
H8C H 0.2455 1.1107 0.0540 0.120 Uiso 1 1 calc R . .
C9 C 0.1878(5) 0.9691(4) -0.0325(4) 0.0682(19) Uani 1 1 d . . .
H9A H 0.1942 0.9941 -0.0857 0.102 Uiso 1 1 calc R . .
H9B H 0.1385 0.9938 -0.0057 0.102 Uiso 1 1 calc R . .
H9C H 0.1796 0.9083 -0.0377 0.102 Uiso 1 1 calc R . .
C10 C 0.1809(4) 0.9936(3) 0.1887(4) 0.0508(13) Uani 1 1 d . . .
C11 C 0.1673(4) 0.9334(4) 0.2617(3) 0.0655(17) Uani 1 1 d . . .
H11A H 0.1240 0.9570 0.2971 0.098 Uiso 1 1 calc R . .
H11B H 0.2207 0.9274 0.2911 0.098 Uiso 1 1 calc R . .
H11C H 0.1488 0.8782 0.2425 0.098 Uiso 1 1 calc R . .
C12 C 0.0926(4) 1.0082(5) 0.1493(5) 0.080(2) Uani 1 1 d . . .
H12A H 0.0544 1.0345 0.1882 0.119 Uiso 1 1 calc R . .
H12B H 0.0689 0.9542 0.1323 0.119 Uiso 1 1 calc R . .
H12C H 0.0990 1.0451 0.1028 0.119 Uiso 1 1 calc R . .
C13 C 0.2175(5) 1.0796(4) 0.2209(4) 0.079(2) Uani 1 1 d . . .
H13A H 0.1749 1.1072 0.2545 0.119 Uiso 1 1 calc R . .
H13B H 0.2317 1.1161 0.1757 0.119 Uiso 1 1 calc R . .
H13C H 0.2686 1.0688 0.2526 0.119 Uiso 1 1 calc R . .
C14 C 0.5141(3) 0.8352(3) 0.3556(3) 0.0389(12) Uani 1 1 d . . .
C15 C 0.4234(4) 0.8087(4) 0.3866(3) 0.0599(16) Uani 1 1 d . . .
H15A H 0.4231 0.8086 0.4451 0.090 Uiso 1 1 calc R . .
H15B H 0.4098 0.7523 0.3670 0.090 Uiso 1 1 calc R . .
H15C H 0.3811 0.8487 0.3669 0.090 Uiso 1 1 calc R . .
C16 C 0.5819(4) 0.7743(3) 0.3922(3) 0.0558(16) Uani 1 1 d . . .
H16A H 0.5824 0.7805 0.4505 0.084 Uiso 1 1 calc R . .
H16B H 0.6380 0.7881 0.3708 0.084 Uiso 1 1 calc R . .
H16C H 0.5676 0.7162 0.3783 0.084 Uiso 1 1 calc R . .
C17 C 0.5309(4) 0.9266(3) 0.3845(3) 0.0531(15) Uani 1 1 d . . .
H17A H 0.5362 0.9272 0.4428 0.080 Uiso 1 1 calc R . .
H17B H 0.4836 0.9628 0.3684 0.080 Uiso 1 1 calc R . .
H17C H 0.5835 0.9475 0.3605 0.080 Uiso 1 1 calc R . .
C18 C 0.6111(3) 0.8350(3) 0.1906(3) 0.0438(11) Uani 1 1 d . . .
C19 C 0.6659(4) 0.7538(3) 0.2024(4) 0.0654(17) Uani 1 1 d . . .
H19A H 0.7200 0.7604 0.1742 0.098 Uiso 1 1 calc R . .
H19B H 0.6355 0.7052 0.1807 0.098 Uiso 1 1 calc R . .
H19C H 0.6766 0.7451 0.2594 0.098 Uiso 1 1 calc R . .
C20 C 0.5907(5) 0.8455(4) 0.0990(3) 0.0692(18) Uani 1 1 d . . .
H20A H 0.6438 0.8474 0.0686 0.104 Uiso 1 1 calc R . .
H20B H 0.5592 0.8978 0.0905 0.104 Uiso 1 1 calc R . .
H20C H 0.5564 0.7979 0.0807 0.104 Uiso 1 1 calc R . .
C21 C 0.6650(4) 0.9137(4) 0.2186(4) 0.0632(16) Uani 1 1 d . . .
H21A H 0.7199 0.9134 0.1913 0.095 Uiso 1 1 calc R . .
H21B H 0.6739 0.9109 0.2765 0.095 Uiso 1 1 calc R . .
H21C H 0.6344 0.9654 0.2052 0.095 Uiso 1 1 calc R . .
C31 C 1.0001(6) 0.7563(6) 0.1265(5) 0.105(3) Uani 1 1 d . . .
H31A H 1.0299 0.7668 0.1776 0.126 Uiso 1 1 calc R . .
H31B H 1.0029 0.6954 0.1147 0.126 Uiso 1 1 calc R . .
C32 C 0.9133(6) 0.7825(8) 0.1327(6) 0.124(4) Uani 1 1 d . . .
H32A H 0.8762 0.7326 0.1385 0.149 Uiso 1 1 calc R . .
H32B H 0.9059 0.8183 0.1806 0.149 Uiso 1 1 calc R . .
C33 C 0.8900(7) 0.8283(8) 0.0630(10) 0.164(5) Uani 1 1 d . . .
H33A H 0.8656 0.8836 0.0773 0.196 Uiso 1 1 calc R . .
H33B H 0.8481 0.7966 0.0308 0.196 Uiso 1 1 calc R . .
C34 C 0.9720(5) 0.8387(6) 0.0178(4) 0.090(2) Uani 1 1 d . . .
H34A H 0.9680 0.8102 -0.0347 0.109 Uiso 1 1 calc R . .
H34B H 0.9831 0.8991 0.0083 0.109 Uiso 1 1 calc R . .
O1 O 1.0396(3) 0.8030(3) 0.0635(3) 0.0721(12) 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
Rh1 N3 2.030(3) . ?
Rh1 P1 2.2605(13) . ?
Rh1 P2 2.2636(12) . ?
Rh1 Cl1 2.3792(11) . ?
P1 N1 1.710(4) . ?
P1 C10 1.866(5) . ?
P1 C6 1.886(5) . ?
P2 N2 1.702(4) . ?
P2 C18 1.862(5) . ?
P2 C14 1.871(5) . ?
N1 C1 1.375(6) . ?
N2 C5 1.367(6) . ?
N3 C1 1.350(6) . ?
N3 C5 1.371(5) . ?
C1 C2 1.386(6) . ?
C2 C3 1.377(7) . ?
C3 C4 1.370(7) . ?
C4 C5 1.393(6) . ?
C6 C9 1.527(8) . ?
C6 C8 1.529(8) . ?
C6 C7 1.528(8) . ?
C10 C12 1.527(8) . ?
C10 C11 1.535(8) . ?
C10 C13 1.549(7) . ?
C14 C17 1.524(6) . ?
C14 C16 1.536(7) . ?
C14 C15 1.548(8) . ?
C18 C19 1.535(7) . ?
C18 C20 1.545(8) . ?
C18 C21 1.552(7) . ?
C31 O1 1.404(9) . ?
C31 C32 1.406(12) . ?
C32 C33 1.396(13) . ?
C33 C34 1.477(13) . ?
C34 O1 1.401(8) . ?

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
N3 Rh1 P1 82.18(10) . . ?
N3 Rh1 P2 83.17(10) . . ?
P1 Rh1 P2 165.33(4) . . ?
N3 Rh1 Cl1 177.12(11) . . ?
P1 Rh1 Cl1 97.98(4) . . ?
P2 Rh1 Cl1 96.69(4) . . ?
N1 P1 C10 102.2(2) . . ?
N1 P1 C6 101.4(2) . . ?
C10 P1 C6 112.3(3) . . ?
N1 P1 Rh1 100.09(14) . . ?
C10 P1 Rh1 118.20(18) . . ?
C6 P1 Rh1 118.41(19) . . ?
N2 P2 C18 102.4(2) . . ?
N2 P2 C14 102.5(2) . . ?
C18 P2 C14 111.8(2) . . ?
N2 P2 Rh1 99.49(14) . . ?
C18 P2 Rh1 118.83(16) . . ?
C14 P2 Rh1 117.89(17) . . ?
C1 N1 P1 119.9(3) . . ?
C5 N2 P2 120.4(3) . . ?
C1 N3 C5 117.7(4) . . ?
C1 N3 Rh1 122.1(3) . . ?
C5 N3 Rh1 120.1(3) . . ?
N3 C1 N1 115.7(4) . . ?
N3 C1 C2 122.7(4) . . ?
N1 C1 C2 121.6(4) . . ?
C3 C2 C1 118.8(5) . . ?
C4 C3 C2 119.8(4) . . ?
C3 C4 C5 119.4(4) . . ?
N2 C5 N3 116.7(3) . . ?
N2 C5 C4 121.9(4) . . ?
N3 C5 C4 121.4(4) . . ?
C9 C6 C8 111.5(5) . . ?
C9 C6 C7 108.0(5) . . ?
C8 C6 C7 110.2(6) . . ?
C9 C6 P1 114.3(4) . . ?
C8 C6 P1 109.1(4) . . ?
C7 C6 P1 103.5(3) . . ?
C12 C10 C11 107.3(5) . . ?
C12 C10 C13 110.0(5) . . ?
C11 C10 C13 108.2(5) . . ?
C12 C10 P1 117.0(4) . . ?
C11 C10 P1 105.6(4) . . ?
C13 C10 P1 108.3(4) . . ?
C17 C14 C16 109.9(4) . . ?
C17 C14 C15 107.6(4) . . ?
C16 C14 C15 108.9(4) . . ?
C17 C14 P2 110.4(3) . . ?
C16 C14 P2 115.7(4) . . ?
C15 C14 P2 104.0(3) . . ?
C19 C18 C20 108.8(5) . . ?
C19 C18 C21 108.6(5) . . ?
C20 C18 C21 108.2(4) . . ?
C19 C18 P2 114.6(3) . . ?
C20 C18 P2 105.0(4) . . ?
C21 C18 P2 111.4(3) . . ?
O1 C31 C32 108.5(8) . . ?
C33 C32 C31 109.6(10) . . ?
C32 C33 C34 104.2(9) . . ?
O1 C34 C33 109.1(7) . . ?
C34 O1 C31 106.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc148l00
_database_code_depnum_ccdc_archive 'CCDC 1050931'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H49 N3 O0 P3 Rh'
_chemical_formula_weight         647.54

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.9974(2)
_cell_length_b                   8.28940(10)
_cell_length_c                   19.8778(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3610(10)
_cell_angle_gamma                90.00
_cell_volume                     3129.41(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_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            15299
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         76.54
_reflns_number_total             6468
_reflns_number_gt                5841
_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)+(0.0532P)²+1.1527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6468
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.225719(8) 0.259179(18) 0.278240(7) 0.02247(7) Uani 1 1 d . . .
P2 P 0.15154(3) 0.35128(7) 0.35731(3) 0.02560(12) Uani 1 1 d . . .
P1 P 0.32226(3) 0.16916(7) 0.22715(3) 0.02636(12) Uani 1 1 d . . .
N3 N 0.27455(10) 0.1531(2) 0.36225(9) 0.0267(4) Uani 1 1 d . . .
C1 C 0.24421(11) 0.1574(3) 0.42328(11) 0.0285(4) Uani 1 1 d . . .
C7 C 0.18078(12) 0.4907(3) 0.16537(12) 0.0318(5) Uani 1 1 d . . .
H7 H 0.2109 0.5638 0.1868 0.038 Uiso 1 1 calc R . .
C6 C 0.17316(11) 0.3374(3) 0.19408(11) 0.0269(4) Uani 1 1 d . . .
C18 C 0.39068(12) 0.3252(3) 0.20635(13) 0.0354(5) Uani 1 1 d . . .
C3 C 0.33335(13) -0.0134(3) 0.47065(12) 0.0370(5) Uani 1 1 d . . .
H3 H 0.3526 -0.0710 0.5068 0.044 Uiso 1 1 calc R . .
C5 C 0.33503(12) 0.0679(3) 0.35611(11) 0.0307(5) Uani 1 1 d . . .
C2 C 0.27255(12) 0.0737(3) 0.47873(11) 0.0342(5) Uani 1 1 d . . .
H2 H 0.2507 0.0768 0.5201 0.041 Uiso 1 1 calc R . .
C10 C 0.09007(14) 0.2829(4) 0.09988(13) 0.0405(6) Uani 1 1 d . . .
H10 H 0.0594 0.2111 0.0784 0.049 Uiso 1 1 calc R . .
N1 N 0.36300(12) 0.0701(3) 0.29318(10) 0.0431(5) Uani 1 1 d . . .
H1 H 0.4020 0.0205 0.2866 0.052 Uiso 1 1 calc R . .
N2 N 0.18450(12) 0.2488(2) 0.42695(11) 0.0337(5) Uani 1 1 d . . .
H2A H 0.1630 0.2554 0.4645 0.040 Uiso 1 1 calc R . .
C8 C 0.14559(13) 0.5394(3) 0.10638(12) 0.0389(5) Uani 1 1 d . . .
H8 H 0.1529 0.6424 0.0894 0.047 Uiso 1 1 calc R . .
C4 C 0.36604(13) -0.0163(3) 0.40950(12) 0.0375(5) Uani 1 1 d . . .
H4 H 0.4078 -0.0731 0.4041 0.045 Uiso 1 1 calc R . .
C9 C 0.09985(14) 0.4348(4) 0.07312(12) 0.0413(6) Uani 1 1 d . . .
H9 H 0.0763 0.4661 0.0337 0.050 Uiso 1 1 calc R . .
C11 C 0.12583(14) 0.2365(3) 0.15866(13) 0.0337(5) Uani 1 1 d . . .
H11 H 0.1180 0.1333 0.1753 0.040 Uiso 1 1 calc R . .
C12 C 0.16326(14) 0.5683(3) 0.38431(14) 0.0405(6) Uani 1 1 d . . .
C14 C 0.13363(17) 0.6127(4) 0.45255(15) 0.0550(8) Uani 1 1 d . . .
H14A H 0.1487 0.7195 0.4648 0.082 Uiso 1 1 calc R . .
H14B H 0.1504 0.5373 0.4859 0.082 Uiso 1 1 calc R . .
H14C H 0.0831 0.6093 0.4499 0.082 Uiso 1 1 calc R . .
C19 C 0.37220(16) 0.4057(4) 0.13944(17) 0.0553(8) Uani 1 1 d . . .
H19A H 0.3234 0.4355 0.1385 0.083 Uiso 1 1 calc R . .
H19B H 0.3809 0.3319 0.1034 0.083 Uiso 1 1 calc R . .
H19C H 0.4007 0.5004 0.1343 0.083 Uiso 1 1 calc R . .
C16 C 0.38606(19) 0.4521(5) 0.26146(19) 0.0713(11) Uani 1 1 d . . .
H16A H 0.3981 0.4041 0.3042 0.107 Uiso 1 1 calc R . .
H16B H 0.3389 0.4937 0.2625 0.107 Uiso 1 1 calc R . .
H16C H 0.4182 0.5384 0.2525 0.107 Uiso 1 1 calc R . .
C15 C 0.1317(3) 0.6793(4) 0.3304(2) 0.0822(14) Uani 1 1 d . . .
H15A H 0.0813 0.6777 0.3327 0.123 Uiso 1 1 calc R . .
H15B H 0.1455 0.6430 0.2868 0.123 Uiso 1 1 calc R . .
H15C H 0.1485 0.7873 0.3378 0.123 Uiso 1 1 calc R . .
C13 C 0.24325(18) 0.5915(5) 0.3886(2) 0.0807(13) Uani 1 1 d . . .
H13A H 0.2538 0.6994 0.4031 0.121 Uiso 1 1 calc R . .
H13B H 0.2627 0.5735 0.3450 0.121 Uiso 1 1 calc R . .
H13C H 0.2634 0.5160 0.4202 0.121 Uiso 1 1 calc R . .
C17 C 0.46590(17) 0.2628(4) 0.2039(2) 0.0640(10) Uani 1 1 d . . .
H17A H 0.4971 0.3504 0.1941 0.096 Uiso 1 1 calc R . .
H17B H 0.4690 0.1822 0.1694 0.096 Uiso 1 1 calc R . .
H17C H 0.4791 0.2162 0.2466 0.096 Uiso 1 1 calc R . .
C25 C 0.05673(12) 0.2882(3) 0.35694(12) 0.0324(5) Uani 1 1 d . . .
C20 C 0.31914(14) 0.0049(3) 0.16218(13) 0.0392(5) Uani 1 1 d . . .
C24 C 0.01765(13) 0.3188(4) 0.42190(13) 0.0409(6) Uani 1 1 d . . .
H24A H 0.0132 0.4329 0.4289 0.061 Uiso 1 1 calc R . .
H24B H 0.0435 0.2718 0.4591 0.061 Uiso 1 1 calc R . .
H24C H -0.0283 0.2710 0.4186 0.061 Uiso 1 1 calc R . .
C27 C 0.05915(16) 0.1051(4) 0.34421(17) 0.0530(7) Uani 1 1 d . . .
H27A H 0.0797 0.0521 0.3828 0.079 Uiso 1 1 calc R . .
H27B H 0.0870 0.0837 0.3056 0.079 Uiso 1 1 calc R . .
H27C H 0.0122 0.0655 0.3363 0.079 Uiso 1 1 calc R . .
C23 C 0.28775(17) 0.0683(4) 0.09580(14) 0.0520(7) Uani 1 1 d . . .
H23A H 0.2754 -0.0210 0.0671 0.078 Uiso 1 1 calc R . .
H23B H 0.3217 0.1349 0.0741 0.078 Uiso 1 1 calc R . .
H23C H 0.2464 0.1307 0.1045 0.078 Uiso 1 1 calc R . .
C26 C 0.01715(14) 0.3709(5) 0.29866(15) 0.0612(10) Uani 1 1 d . . .
H26A H -0.0286 0.3229 0.2928 0.092 Uiso 1 1 calc R . .
H26B H 0.0431 0.3582 0.2581 0.092 Uiso 1 1 calc R . .
H26C H 0.0121 0.4837 0.3084 0.092 Uiso 1 1 calc R . .
C28 C 0.44821(18) 0.4065(4) 0.46972(16) 0.0572(8) Uani 1 1 d . . .
H28 H 0.4135 0.3429 0.4493 0.069 Uiso 1 1 calc R . .
C30 C 0.49584(19) 0.6644(4) 0.49610(18) 0.0575(8) Uani 1 1 d . . .
H30 H 0.4931 0.7762 0.4934 0.069 Uiso 1 1 calc R . .
C22 C 0.38866(19) -0.0805(4) 0.14853(16) 0.0617(9) Uani 1 1 d . . .
H22A H 0.4090 -0.1191 0.1902 0.093 Uiso 1 1 calc R . .
H22B H 0.4205 -0.0062 0.1281 0.093 Uiso 1 1 calc R . .
H22C H 0.3801 -0.1699 0.1187 0.093 Uiso 1 1 calc R . .
C21 C 0.2674(2) -0.1166(4) 0.1908(2) 0.0754(12) Uani 1 1 d . . .
H21A H 0.2237 -0.0636 0.1996 0.113 Uiso 1 1 calc R . .
H21B H 0.2867 -0.1609 0.2319 0.113 Uiso 1 1 calc R . .
H21C H 0.2594 -0.2019 0.1588 0.113 Uiso 1 1 calc R . .
C31 C 0.44411(18) 0.5719(4) 0.46601(17) 0.0589(8) Uani 1 1 d . . .
H31 H 0.4065 0.6208 0.4432 0.071 Uiso 1 1 calc R . .


_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 C6 2.034(2) . ?
Rh1 N3 2.0854(18) . ?
Rh1 P1 2.2450(6) . ?
Rh1 P2 2.2681(5) . ?
P2 N2 1.729(2) . ?
P2 C25 1.875(2) . ?
P2 C12 1.889(3) . ?
P1 N1 1.717(2) . ?
P1 C20 1.877(3) . ?
P1 C18 1.887(2) . ?
N3 C1 1.356(3) . ?
N3 C5 1.357(3) . ?
C1 N2 1.368(3) . ?
C1 C2 1.399(3) . ?
C7 C6 1.401(3) . ?
C7 C8 1.396(3) . ?
C6 C11 1.405(3) . ?
C18 C16 1.523(4) . ?
C18 C19 1.522(4) . ?
C18 C17 1.522(4) . ?
C3 C4 1.378(3) . ?
C3 C2 1.375(3) . ?
C5 N1 1.371(3) . ?
C5 C4 1.389(3) . ?
C10 C9 1.381(4) . ?
C10 C11 1.392(4) . ?
C8 C9 1.384(4) . ?
C12 C15 1.524(4) . ?
C12 C14 1.526(4) . ?
C12 C13 1.532(4) . ?
C25 C26 1.528(4) . ?
C25 C24 1.526(3) . ?
C25 C27 1.540(4) . ?
C20 C23 1.528(4) . ?
C20 C21 1.527(4) . ?
C20 C22 1.528(4) . ?
C28 C31 1.375(5) . ?
C28 C30 1.379(5) 3_666 ?
C30 C31 1.372(5) . ?
C30 C28 1.379(5) 3_666 ?

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
C6 Rh1 N3 173.43(8) . . ?
C6 Rh1 P1 97.14(6) . . ?
N3 Rh1 P1 82.50(5) . . ?
C6 Rh1 P2 99.30(6) . . ?
N3 Rh1 P2 81.89(5) . . ?
P1 Rh1 P2 162.37(2) . . ?
N2 P2 C25 101.29(11) . . ?
N2 P2 C12 101.67(11) . . ?
C25 P2 C12 111.91(12) . . ?
N2 P2 Rh1 99.81(7) . . ?
C25 P2 Rh1 121.06(8) . . ?
C12 P2 Rh1 116.52(9) . . ?
N1 P1 C20 100.68(12) . . ?
N1 P1 C18 101.24(12) . . ?
C20 P1 C18 110.93(11) . . ?
N1 P1 Rh1 99.87(7) . . ?
C20 P1 Rh1 122.66(9) . . ?
C18 P1 Rh1 116.47(8) . . ?
C1 N3 C5 118.23(19) . . ?
C1 N3 Rh1 120.99(14) . . ?
C5 N3 Rh1 120.61(15) . . ?
N3 C1 N2 115.67(19) . . ?
N3 C1 C2 121.9(2) . . ?
N2 C1 C2 122.5(2) . . ?
C6 C7 C8 123.5(2) . . ?
C7 C6 C11 114.0(2) . . ?
C7 C6 Rh1 124.79(17) . . ?
C11 C6 Rh1 121.19(17) . . ?
C16 C18 C19 108.1(3) . . ?
C16 C18 C17 109.2(3) . . ?
C19 C18 C17 108.6(3) . . ?
C16 C18 P1 105.31(18) . . ?
C19 C18 P1 110.26(17) . . ?
C17 C18 P1 115.2(2) . . ?
C4 C3 C2 120.6(2) . . ?
N3 C5 N1 114.99(19) . . ?
N3 C5 C4 122.5(2) . . ?
N1 C5 C4 122.5(2) . . ?
C3 C2 C1 118.5(2) . . ?
C9 C10 C11 120.5(2) . . ?
C5 N1 P1 121.78(16) . . ?
C1 N2 P2 120.97(17) . . ?
C9 C8 C7 120.2(2) . . ?
C3 C4 C5 118.2(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C11 C6 123.3(2) . . ?
C15 C12 C14 109.4(3) . . ?
C15 C12 C13 109.6(3) . . ?
C14 C12 C13 107.9(3) . . ?
C15 C12 P2 109.5(2) . . ?
C14 C12 P2 116.1(2) . . ?
C13 C12 P2 104.20(19) . . ?
C26 C25 C24 109.1(2) . . ?
C26 C25 C27 109.5(3) . . ?
C24 C25 C27 108.6(2) . . ?
C26 C25 P2 109.46(19) . . ?
C24 C25 P2 115.91(17) . . ?
C27 C25 P2 104.06(17) . . ?
C23 C20 C21 107.9(3) . . ?
C23 C20 C22 109.1(2) . . ?
C21 C20 C22 109.1(3) . . ?
C23 C20 P1 110.49(18) . . ?
C21 C20 P1 103.45(19) . . ?
C22 C20 P1 116.4(2) . . ?
C31 C28 C30 119.6(3) . 3_666 ?
C31 C30 C28 120.8(3) . 3_666 ?
C30 C31 C28 119.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        76.54
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_wy-20140203b
_audit_block_doi                 10.5517/cc148l11
_database_code_depnum_ccdc_archive 'CCDC 1050932'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 N3 O P2 Rh'
_chemical_formula_weight         527.43

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'
Rh Rh 0.0927 3.6045 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21


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

_cell_length_a                   22.5273(4)
_cell_length_b                   8.11695(15)
_cell_length_c                   14.1994(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2596.40(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    6.607
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            12089
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         76.26
_reflns_number_total             4651
_reflns_number_gt                4357
_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)+(0.0465P)²+0.1901P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_number_reflns         4651
_refine_ls_number_parameters     274
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.667449(9) 0.37227(3) 0.54412(3) 0.02568(8) Uani 1 1 d . . .
P2 P 0.56994(4) 0.44512(11) 0.52208(6) 0.02687(19) Uani 1 1 d . . .
P1 P 0.75206(4) 0.26600(12) 0.60938(7) 0.02931(19) Uani 1 1 d . . .
N1 N 0.72249(15) 0.1817(5) 0.7076(3) 0.0418(9) Uani 1 1 d . . .
H4 H 0.7464 0.1403 0.7505 0.050 Uiso 1 1 calc R . .
N3 N 0.62832(13) 0.2553(4) 0.6571(2) 0.0280(6) Uani 1 1 d . . .
O6 O 0.71885(17) 0.5282(7) 0.3751(3) 0.0821(16) Uani 1 1 d . . .
C10 C 0.66161(17) 0.1759(6) 0.7226(3) 0.0324(8) Uani 1 1 d . . .
N2 N 0.53322(14) 0.3414(4) 0.6052(3) 0.0348(7) Uani 1 1 d . . .
C12 C 0.69851(17) 0.4696(6) 0.4403(3) 0.0436(11) Uani 1 1 d . . .
C13 C 0.54079(18) 0.1687(5) 0.7423(3) 0.0336(8) Uani 1 1 d . . .
H13 H 0.4988 0.1631 0.7482 0.040 Uiso 1 1 calc R . .
C14 C 0.56661(17) 0.2581(5) 0.6660(3) 0.0287(7) Uani 1 1 d . . .
C16 C 0.57575(19) 0.0921(5) 0.8059(3) 0.0375(9) Uani 1 1 d . . .
H16 H 0.5579 0.0355 0.8571 0.045 Uiso 1 1 calc R . .
C17 C 0.6373(2) 0.0941(6) 0.7984(3) 0.0400(9) Uani 1 1 d . . .
H17 H 0.6617 0.0411 0.8438 0.048 Uiso 1 1 calc R . .
C3 C 0.78696(16) 0.0901(5) 0.5444(4) 0.0400(8) Uani 1 1 d . . .
C4 C 0.55633(16) 0.6677(5) 0.5502(4) 0.0370(8) Uani 1 1 d . . .
C5 C 0.53451(18) 0.3767(5) 0.4107(3) 0.0337(9) Uani 1 1 d . . .
C6 C 0.49078(19) 0.7118(6) 0.5580(5) 0.0519(13) Uani 1 1 d . . .
H6A H 0.4726 0.7081 0.4953 0.078 Uiso 1 1 calc R . .
H6B H 0.4867 0.8229 0.5842 0.078 Uiso 1 1 calc R . .
H6C H 0.4709 0.6326 0.5994 0.078 Uiso 1 1 calc R . .
C7 C 0.7354(2) -0.0343(6) 0.5299(6) 0.0629(15) Uani 1 1 d . . .
H7A H 0.7206 -0.0707 0.5914 0.094 Uiso 1 1 calc R . .
H7B H 0.7499 -0.1297 0.4944 0.094 Uiso 1 1 calc R . .
H7C H 0.7033 0.0190 0.4948 0.094 Uiso 1 1 calc R . .
C8 C 0.80787(19) 0.4167(6) 0.6584(3) 0.0386(9) Uani 1 1 d . . .
C9 C 0.8079(3) 0.1467(7) 0.4481(4) 0.0566(13) Uani 1 1 d . . .
H9A H 0.7757 0.2063 0.4164 0.085 Uiso 1 1 calc R . .
H9B H 0.8192 0.0507 0.4103 0.085 Uiso 1 1 calc R . .
H9C H 0.8422 0.2197 0.4554 0.085 Uiso 1 1 calc R . .
C2AA C 0.5857(3) 0.6917(7) 0.6466(4) 0.0567(13) Uani 1 1 d . . .
H2AA H 0.5675 0.6168 0.6924 0.085 Uiso 1 1 calc R . .
H2AB H 0.5801 0.8058 0.6674 0.085 Uiso 1 1 calc R . .
H2AC H 0.6282 0.6679 0.6417 0.085 Uiso 1 1 calc R . .
C11 C 0.8373(2) 0.0051(7) 0.5993(5) 0.0565(14) Uani 1 1 d . . .
H11A H 0.8727 0.0754 0.5985 0.085 Uiso 1 1 calc R . .
H11B H 0.8466 -0.1009 0.5697 0.085 Uiso 1 1 calc R . .
H11C H 0.8248 -0.0132 0.6645 0.085 Uiso 1 1 calc R . .
C0AA C 0.4667(2) 0.3882(8) 0.4130(4) 0.0558(14) Uani 1 1 d . . .
H0AA H 0.4521 0.3464 0.4734 0.084 Uiso 1 1 calc R . .
H0AB H 0.4500 0.3222 0.3616 0.084 Uiso 1 1 calc R . .
H0AC H 0.4546 0.5035 0.4054 0.084 Uiso 1 1 calc R . .
C1AA C 0.5584(3) 0.4704(8) 0.3255(4) 0.0614(15) Uani 1 1 d . . .
H1AA H 0.5494 0.5879 0.3322 0.092 Uiso 1 1 calc R . .
H1AB H 0.5398 0.4280 0.2680 0.092 Uiso 1 1 calc R . .
H1AC H 0.6015 0.4553 0.3215 0.092 Uiso 1 1 calc R . .
C3AA C 0.7703(3) 0.5542(7) 0.7002(4) 0.0594(14) Uani 1 1 d . . .
H3AA H 0.7490 0.6113 0.6497 0.089 Uiso 1 1 calc R . .
H3AB H 0.7961 0.6326 0.7332 0.089 Uiso 1 1 calc R . .
H3AC H 0.7417 0.5074 0.7447 0.089 Uiso 1 1 calc R . .
C15 C 0.8457(3) 0.4859(7) 0.5784(4) 0.0575(14) Uani 1 1 d . . .
H15A H 0.8720 0.3995 0.5543 0.086 Uiso 1 1 calc R . .
H15B H 0.8696 0.5781 0.6019 0.086 Uiso 1 1 calc R . .
H15C H 0.8198 0.5246 0.5276 0.086 Uiso 1 1 calc R . .
C4AA C 0.8480(3) 0.3430(8) 0.7349(5) 0.0684(19) Uani 1 1 d . . .
H4AA H 0.8234 0.2890 0.7828 0.103 Uiso 1 1 calc R . .
H4AB H 0.8713 0.4310 0.7643 0.103 Uiso 1 1 calc R . .
H4AC H 0.8748 0.2620 0.7066 0.103 Uiso 1 1 calc R . .
C18 C 0.5872(2) 0.7816(6) 0.4797(5) 0.0594(14) Uani 1 1 d . . .
H18A H 0.6295 0.7536 0.4764 0.089 Uiso 1 1 calc R . .
H18B H 0.5828 0.8962 0.5002 0.089 Uiso 1 1 calc R . .
H18C H 0.5692 0.7678 0.4174 0.089 Uiso 1 1 calc R . .
C20 C 0.5509(3) 0.1957(7) 0.4007(5) 0.0593(14) Uani 1 1 d . . .
H20A H 0.5942 0.1840 0.4021 0.089 Uiso 1 1 calc R . .
H20B H 0.5357 0.1535 0.3408 0.089 Uiso 1 1 calc R . .
H20C H 0.5335 0.1330 0.4528 0.089 Uiso 1 1 calc R . .


_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 C12 1.813(4) . ?
Rh1 N3 2.062(3) . ?
Rh1 P1 2.2881(9) . ?
Rh1 P2 2.2962(8) . ?
P2 N2 1.670(3) . ?
P2 C5 1.856(4) . ?
P2 C4 1.876(4) . ?
P1 N1 1.690(4) . ?
P1 C3 1.873(5) . ?
P1 C8 1.887(5) . ?
N1 C10 1.389(5) . ?
N3 C10 1.357(5) . ?
N3 C14 1.396(5) . ?
O6 C12 1.138(5) . ?
C10 C17 1.378(6) . ?
N2 C14 1.330(5) . ?
C13 C16 1.351(6) . ?
C13 C14 1.427(5) . ?
C16 C17 1.391(6) . ?
C3 C9 1.518(8) . ?
C3 C11 1.540(6) . ?
C3 C7 1.552(5) . ?
C4 C6 1.523(5) . ?
C4 C18 1.530(7) . ?
C4 C2AA 1.533(7) . ?
C5 C20 1.522(7) . ?
C5 C1AA 1.528(6) . ?
C5 C0AA 1.530(6) . ?
C8 C3AA 1.522(7) . ?
C8 C15 1.528(7) . ?
C8 C4AA 1.535(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Rh1 N3 176.58(18) . . ?
C12 Rh1 P1 99.90(13) . . ?
N3 Rh1 P1 82.38(9) . . ?
C12 Rh1 P2 98.40(13) . . ?
N3 Rh1 P2 79.38(9) . . ?
P1 Rh1 P2 161.65(4) . . ?
N2 P2 C5 103.79(19) . . ?
N2 P2 C4 104.7(2) . . ?
C5 P2 C4 113.5(2) . . ?
N2 P2 Rh1 104.34(12) . . ?
C5 P2 Rh1 116.77(14) . . ?
C4 P2 Rh1 112.05(12) . . ?
N1 P1 C3 105.3(2) . . ?
N1 P1 C8 102.7(2) . . ?
C3 P1 C8 113.33(19) . . ?
N1 P1 Rh1 99.12(12) . . ?
C3 P1 Rh1 115.95(16) . . ?
C8 P1 Rh1 117.39(15) . . ?
C10 N1 P1 121.9(3) . . ?
C10 N3 C14 119.7(3) . . ?
C10 N3 Rh1 121.0(2) . . ?
C14 N3 Rh1 119.3(2) . . ?
N3 C10 C17 123.0(4) . . ?
N3 C10 N1 115.1(3) . . ?
C17 C10 N1 121.9(4) . . ?
C14 N2 P2 115.8(3) . . ?
O6 C12 Rh1 178.6(5) . . ?
C16 C13 C14 120.3(4) . . ?
N2 C14 N3 120.8(3) . . ?
N2 C14 C13 121.3(4) . . ?
N3 C14 C13 117.8(3) . . ?
C13 C16 C17 121.6(4) . . ?
C10 C17 C16 117.5(4) . . ?
C9 C3 C11 111.3(4) . . ?
C9 C3 C7 108.0(5) . . ?
C11 C3 C7 109.1(4) . . ?
C9 C3 P1 110.1(3) . . ?
C11 C3 P1 113.7(4) . . ?
C7 C3 P1 104.3(3) . . ?
C6 C4 C18 110.3(4) . . ?
C6 C4 C2AA 108.9(4) . . ?
C18 C4 C2AA 108.1(4) . . ?
C6 C4 P2 113.6(3) . . ?
C18 C4 P2 111.6(3) . . ?
C2AA C4 P2 104.0(3) . . ?
C20 C5 C1AA 108.7(5) . . ?
C20 C5 C0AA 107.7(4) . . ?
C1AA C5 C0AA 109.8(4) . . ?
C20 C5 P2 105.3(3) . . ?
C1AA C5 P2 112.0(3) . . ?
C0AA C5 P2 113.1(3) . . ?
C3AA C8 C15 109.3(4) . . ?
C3AA C8 C4AA 109.7(5) . . ?
C15 C8 C4AA 110.0(5) . . ?
C3AA C8 P1 104.4(3) . . ?
C15 C8 P1 109.6(3) . . ?
C4AA C8 P1 113.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        76.26
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.669
_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_m
_audit_block_doi                 10.5517/cc148l22
_database_code_depnum_ccdc_archive 'CCDC 1050933'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H46 N3 O7 P2 Rh'
_chemical_formula_weight         665.50

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   P21 #4'  

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

_cell_length_a                   8.15073(17)
_cell_length_b                   23.7055(6)
_cell_length_c                   8.4853(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.062(2)
_cell_angle_gamma                90.00
_cell_volume                     1614.28(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    5.573
_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     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            5112
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.29
_diffrn_reflns_theta_max         76.31
_reflns_number_total             5112
_reflns_number_gt                4653
_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)+(0.0544P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(10)
_refine_ls_number_reflns         5112
_refine_ls_number_parameters     328
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.95593(4) 0.527589(19) 0.24902(4) 0.03072(11) Uani 1 1 d . . .
C1 C 1.2461(6) 0.5457(2) 0.5119(7) 0.0310(12) Uani 1 1 d . . .
C2 C 1.3893(6) 0.5323(4) 0.6212(7) 0.0379(12) Uani 1 1 d . . .
H2A H 1.4383 0.5590 0.6989 0.045 Uiso 1 1 calc R . .
C3 C 1.4581(8) 0.4795(3) 0.6138(9) 0.0460(17) Uani 1 1 d . . .
H3A H 1.5569 0.4701 0.6863 0.055 Uiso 1 1 calc R . .
C4 C 1.3879(7) 0.4404(3) 0.5053(7) 0.0387(13) Uani 1 1 d . . .
H4A H 1.4358 0.4040 0.5012 0.046 Uiso 1 1 calc R . .
C5 C 1.2424(7) 0.4555(2) 0.3996(7) 0.0307(11) Uani 1 1 d . . .
C6 C 1.0459(8) 0.6753(3) 0.2720(8) 0.0400(14) Uani 1 1 d . . .
C7 C 1.1053(14) 0.7263(4) 0.3779(12) 0.076(3) Uani 1 1 d . . .
H7A H 1.1312 0.7575 0.3108 0.113 Uiso 1 1 calc R . .
H7B H 1.2054 0.7160 0.4544 0.113 Uiso 1 1 calc R . .
H7C H 1.0173 0.7379 0.4364 0.113 Uiso 1 1 calc R . .
C8 C 0.8967(11) 0.6921(4) 0.1473(9) 0.060(2) Uani 1 1 d . . .
H8A H 0.9252 0.7252 0.0883 0.091 Uiso 1 1 calc R . .
H8B H 0.8025 0.7012 0.2005 0.091 Uiso 1 1 calc R . .
H8C H 0.8661 0.6608 0.0726 0.091 Uiso 1 1 calc R . .
C9 C 1.1869(14) 0.6563(5) 0.1876(15) 0.096(4) Uani 1 1 d . . .
H9A H 1.2211 0.6879 0.1260 0.145 Uiso 1 1 calc R . .
H9B H 1.1485 0.6250 0.1151 0.145 Uiso 1 1 calc R . .
H9C H 1.2819 0.6439 0.2673 0.145 Uiso 1 1 calc R . .
C10 C 0.8421(7) 0.6264(3) 0.5220(8) 0.0387(14) Uani 1 1 d . . .
C11 C 0.8970(11) 0.6736(5) 0.6441(11) 0.069(3) Uani 1 1 d . . .
H11A H 0.8118 0.6790 0.7110 0.103 Uiso 1 1 calc R . .
H11B H 0.9117 0.7087 0.5873 0.103 Uiso 1 1 calc R . .
H11C H 1.0027 0.6631 0.7117 0.103 Uiso 1 1 calc R . .
C12 C 0.6682(8) 0.6397(4) 0.4265(10) 0.058(2) Uani 1 1 d . . .
H12A H 0.5916 0.6477 0.5008 0.086 Uiso 1 1 calc R . .
H12B H 0.6272 0.6072 0.3597 0.086 Uiso 1 1 calc R . .
H12C H 0.6749 0.6727 0.3582 0.086 Uiso 1 1 calc R . .
C13 C 0.8318(11) 0.5712(4) 0.6133(9) 0.061(2) Uani 1 1 d . . .
H13A H 0.7548 0.5759 0.6890 0.091 Uiso 1 1 calc R . .
H13B H 0.9426 0.5614 0.6719 0.091 Uiso 1 1 calc R . .
H13C H 0.7915 0.5410 0.5374 0.091 Uiso 1 1 calc R . .
C14 C 1.0453(9) 0.4303(3) -0.0402(7) 0.0449(16) Uani 1 1 d . . .
C15 C 1.1681(10) 0.4785(5) -0.0502(11) 0.069(3) Uani 1 1 d . . .
H15A H 1.2044 0.4774 -0.1543 0.103 Uiso 1 1 calc R . .
H15B H 1.2651 0.4742 0.0353 0.103 Uiso 1 1 calc R . .
H15C H 1.1136 0.5147 -0.0379 0.103 Uiso 1 1 calc R . .
C16 C 0.8895(10) 0.4406(4) -0.1701(8) 0.0525(18) Uani 1 1 d . . .
H16A H 0.9199 0.4369 -0.2764 0.079 Uiso 1 1 calc R . .
H16B H 0.8464 0.4786 -0.1578 0.079 Uiso 1 1 calc R . .
H16C H 0.8037 0.4127 -0.1584 0.079 Uiso 1 1 calc R . .
C17 C 1.1278(14) 0.3749(4) -0.0701(10) 0.074(3) Uani 1 1 d . . .
H17A H 1.1538 0.3748 -0.1786 0.111 Uiso 1 1 calc R . .
H17B H 1.0519 0.3436 -0.0589 0.111 Uiso 1 1 calc R . .
H17C H 1.2308 0.3704 0.0079 0.111 Uiso 1 1 calc R . .
C18 C 0.8287(8) 0.3842(3) 0.2066(9) 0.0428(15) Uani 1 1 d . . .
C19 C 0.8623(12) 0.3232(4) 0.1554(12) 0.069(2) Uani 1 1 d . . .
H19A H 0.7754 0.2981 0.1816 0.104 Uiso 1 1 calc R . .
H19B H 0.9713 0.3108 0.2125 0.104 Uiso 1 1 calc R . .
H19C H 0.8616 0.3222 0.0398 0.104 Uiso 1 1 calc R . .
C20 C 0.8373(12) 0.3867(4) 0.3879(9) 0.067(2) Uani 1 1 d . . .
H20A H 0.7573 0.3599 0.4193 0.100 Uiso 1 1 calc R . .
H20B H 0.8101 0.4249 0.4190 0.100 Uiso 1 1 calc R . .
H20C H 0.9500 0.3768 0.4416 0.100 Uiso 1 1 calc R . .
C21 C 0.6540(9) 0.4026(4) 0.1213(11) 0.060(2) Uani 1 1 d . . .
H21A H 0.5711 0.3751 0.1434 0.090 Uiso 1 1 calc R . .
H21B H 0.6523 0.4045 0.0056 0.090 Uiso 1 1 calc R . .
H21C H 0.6276 0.4398 0.1606 0.090 Uiso 1 1 calc R . .
C22 C 0.7655(8) 0.5450(3) 0.1094(8) 0.0474(17) Uani 1 1 d . . .
C23 C 0.4055(9) 0.6624(4) 0.8774(9) 0.0522(17) Uiso 1 1 d . . .
H23 H 0.3661 0.6288 0.9193 0.063 Uiso 1 1 calc R . .
C24 C 0.4782(11) 0.3105(4) 0.7575(9) 0.0548(19) Uani 1 1 d . . .
H24 H 0.4839 0.3052 0.8693 0.066 Uiso 1 1 calc R . .
C25 C 0.3930(8) 0.2780(3) 0.2861(8) 0.0423(15) Uani 1 1 d . . .
H25 H 0.4609 0.2507 0.3484 0.051 Uiso 1 1 calc R . .
P1 P 0.99162(17) 0.61191(6) 0.38394(18) 0.0306(3) Uani 1 1 d . . .
P2 P 0.98551(18) 0.43714(6) 0.16221(17) 0.0315(3) Uani 1 1 d . . .
O1 O 0.3698(8) 0.6694(3) 0.7338(7) 0.0631(14) Uiso 1 1 d . . .
O2 O 0.4903(8) 0.6957(3) 0.9771(7) 0.0650(15) Uiso 1 1 d . . .
H2 H 0.5855 0.6998 0.9536 0.097 Uiso 1 1 calc R . .
O3 O 0.5962(8) 0.3311(3) 0.7140(8) 0.0734(18) Uani 1 1 d . . .
O4 O 0.3420(8) 0.2946(3) 0.6635(7) 0.0649(16) Uani 1 1 d . . .
O5 O 0.3206(7) 0.3129(2) 0.3597(6) 0.0547(13) Uani 1 1 d . . .
H5 H 0.3444 0.3065 0.4585 0.082 Uiso 1 1 calc R . .
O6 O 0.3846(7) 0.2757(3) 0.1411(6) 0.0587(14) Uani 1 1 d . . .
O7 O 0.6476(7) 0.5551(3) 0.0198(8) 0.0729(18) Uani 1 1 d . . .
N1 N 1.1718(6) 0.5975(2) 0.5135(6) 0.0364(11) Uani 1 1 d . . .
H1A H 1.2172 0.6235 0.5816 0.044 Uiso 1 1 calc R . .
N2 N 1.1647(6) 0.4185(2) 0.2856(6) 0.0374(11) Uani 1 1 d . . .
H2B H 1.2081 0.3849 0.2764 0.045 Uiso 1 1 calc R . .
N3 N 1.1717(5) 0.5074(2) 0.4039(5) 0.0293(10) 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
Rh1 C22 1.827(6) . ?
Rh1 N3 2.060(4) . ?
Rh1 P2 2.2936(16) . ?
Rh1 P1 2.2967(15) . ?
C1 N3 1.355(7) . ?
C1 N1 1.370(8) . ?
C1 C2 1.394(8) . ?
C2 C3 1.380(11) . ?
C3 C4 1.361(9) . ?
C4 C5 1.402(7) . ?
C5 N3 1.364(7) . ?
C5 N2 1.375(7) . ?
C6 C8 1.520(10) . ?
C6 C9 1.524(11) . ?
C6 C7 1.534(11) . ?
C6 P1 1.871(7) . ?
C10 C13 1.531(10) . ?
C10 C11 1.536(11) . ?
C10 C12 1.537(8) . ?
C10 P1 1.864(6) . ?
C14 C17 1.518(11) . ?
C14 C15 1.530(12) . ?
C14 C16 1.548(9) . ?
C14 P2 1.873(6) . ?
C18 C20 1.528(10) . ?
C18 C21 1.543(10) . ?
C18 C19 1.547(11) . ?
C18 P2 1.876(7) . ?
C22 O7 1.142(8) . ?
C23 O1 1.214(9) . ?
C23 O2 1.269(10) . ?
C24 O3 1.193(10) . ?
C24 O4 1.304(10) . ?
C25 O6 1.222(8) . ?
C25 O5 1.245(9) . ?
P1 N1 1.709(5) . ?
P2 N2 1.700(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
C22 Rh1 N3 179.2(3) . . ?
C22 Rh1 P2 97.3(2) . . ?
N3 Rh1 P2 82.08(14) . . ?
C22 Rh1 P1 98.4(2) . . ?
N3 Rh1 P1 82.18(14) . . ?
P2 Rh1 P1 164.26(5) . . ?
N3 C1 N1 117.4(5) . . ?
N3 C1 C2 121.4(6) . . ?
N1 C1 C2 121.1(6) . . ?
C3 C2 C1 118.5(6) . . ?
C4 C3 C2 121.6(6) . . ?
C3 C4 C5 117.9(6) . . ?
N3 C5 N2 116.8(5) . . ?
N3 C5 C4 121.8(5) . . ?
N2 C5 C4 121.4(6) . . ?
C8 C6 C9 109.1(7) . . ?
C8 C6 C7 109.5(7) . . ?
C9 C6 C7 108.7(8) . . ?
C8 C6 P1 109.4(5) . . ?
C9 C6 P1 105.5(6) . . ?
C7 C6 P1 114.4(5) . . ?
C13 C10 C11 108.4(6) . . ?
C13 C10 C12 108.4(6) . . ?
C11 C10 C12 109.9(7) . . ?
C13 C10 P1 105.0(5) . . ?
C11 C10 P1 114.3(5) . . ?
C12 C10 P1 110.5(5) . . ?
C17 C14 C15 108.9(7) . . ?
C17 C14 C16 110.4(7) . . ?
C15 C14 C16 107.9(7) . . ?
C17 C14 P2 114.9(5) . . ?
C15 C14 P2 105.3(5) . . ?
C16 C14 P2 109.1(5) . . ?
C20 C18 C21 109.7(7) . . ?
C20 C18 C19 109.8(7) . . ?
C21 C18 C19 109.0(6) . . ?
C20 C18 P2 105.3(5) . . ?
C21 C18 P2 108.8(5) . . ?
C19 C18 P2 114.1(6) . . ?
O7 C22 Rh1 178.5(7) . . ?
O1 C23 O2 126.3(8) . . ?
O3 C24 O4 125.1(7) . . ?
O6 C25 O5 125.9(6) . . ?
N1 P1 C10 102.4(3) . . ?
N1 P1 C6 103.5(3) . . ?
C10 P1 C6 114.2(3) . . ?
N1 P1 Rh1 99.59(19) . . ?
C10 P1 Rh1 115.7(2) . . ?
C6 P1 Rh1 117.8(2) . . ?
N2 P2 C14 102.1(3) . . ?
N2 P2 C18 104.1(3) . . ?
C14 P2 C18 115.0(3) . . ?
N2 P2 Rh1 99.95(19) . . ?
C14 P2 Rh1 115.7(3) . . ?
C18 P2 Rh1 116.6(2) . . ?
C1 N1 P1 120.3(4) . . ?
C5 N2 P2 120.5(4) . . ?
C1 N3 C5 118.8(4) . . ?
C1 N3 Rh1 120.5(4) . . ?
C5 N3 Rh1 120.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        76.31
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.087
