# 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_7Hpz
_database_code_depnum_ccdc_archive 'CCDC 1062495'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H32 Cl N2 O2 P2 Rh'
_chemical_formula_weight         784.99

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

_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                   12.142(4)
_cell_length_b                   15.103(5)
_cell_length_c                   18.918(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.432(5)
_cell_angle_gamma                90.00
_cell_volume                     3359.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    348
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      13.43

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19504
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_sigmaI/netI    0.2633
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7608
_reflns_number_gt                3305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker smart'
_computing_cell_refinement       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0322P)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_number_reflns         7608
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_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 0.02194(6) 0.33521(4) 0.19993(4) 0.0202(2) Uani 1 1 d . . .
Cl1 Cl -0.01561(18) 0.32531(14) 0.06286(11) 0.0236(5) Uani 1 1 d . . .
P1 P -0.1617(2) 0.29187(15) 0.19872(12) 0.0225(6) Uani 1 1 d . . .
P2 P 0.21489(19) 0.34813(15) 0.19990(12) 0.0200(5) Uani 1 1 d . . .
C1 C 0.0347(7) 0.3521(6) 0.3072(5) 0.025(2) Uani 1 1 d . . .
C2 C -0.0470(8) 0.3041(6) 0.3406(5) 0.028(2) Uani 1 1 d . . .
C3 C -0.0242(8) 0.2932(6) 0.4150(5) 0.031(2) Uani 1 1 d . . .
H3 H 0.0434 0.3148 0.4447 0.037 Uiso 1 1 calc R . .
C4 C -0.1015(8) 0.2502(6) 0.4456(5) 0.033(3) Uani 1 1 d . . .
H4 H -0.0834 0.2411 0.4958 0.039 Uiso 1 1 calc R . .
C5 C -0.2060(8) 0.2200(6) 0.4035(5) 0.034(3) Uani 1 1 d . . .
H5 H -0.2591 0.1938 0.4248 0.041 Uiso 1 1 calc R . .
C6 C -0.2277(8) 0.2308(5) 0.3275(5) 0.028(2) Uani 1 1 d . . .
H6 H -0.2960 0.2107 0.2977 0.034 Uiso 1 1 calc R . .
C7 C -0.1480(7) 0.2712(5) 0.2961(5) 0.022(2) Uani 1 1 d . . .
C8 C -0.2755(7) 0.3728(5) 0.1753(4) 0.020(2) Uani 1 1 d . . .
C9 C -0.2719(7) 0.4485(6) 0.2199(5) 0.029(2) Uani 1 1 d . . .
H9 H -0.2143 0.4539 0.2626 0.034 Uiso 1 1 calc R . .
C10 C -0.3522(7) 0.5139(6) 0.2012(5) 0.027(2) Uani 1 1 d . . .
H10 H -0.3496 0.5630 0.2312 0.032 Uiso 1 1 calc R . .
C11 C -0.4375(8) 0.5065(6) 0.1370(5) 0.032(2) Uani 1 1 d . . .
H11 H -0.4918 0.5509 0.1240 0.038 Uiso 1 1 calc R . .
C12 C -0.4422(7) 0.4342(6) 0.0926(5) 0.028(2) Uani 1 1 d . . .
H12 H -0.5006 0.4296 0.0503 0.034 Uiso 1 1 calc R . .
C13 C -0.3609(7) 0.3675(6) 0.1100(4) 0.027(2) Uani 1 1 d . . .
H13 H -0.3632 0.3198 0.0786 0.032 Uiso 1 1 calc R . .
C14 C -0.2230(8) 0.1913(5) 0.1483(5) 0.025(2) Uani 1 1 d . . .
C15 C -0.3275(7) 0.1566(6) 0.1520(4) 0.025(2) Uani 1 1 d . . .
H15 H -0.3707 0.1861 0.1789 0.030 Uiso 1 1 calc R . .
C16 C -0.3681(8) 0.0788(6) 0.1163(5) 0.035(3) Uani 1 1 d . . .
H16 H -0.4369 0.0561 0.1214 0.042 Uiso 1 1 calc R . .
C17 C -0.3112(8) 0.0350(6) 0.0743(5) 0.034(3) Uani 1 1 d . . .
H17 H -0.3394 -0.0177 0.0514 0.040 Uiso 1 1 calc R . .
C18 C -0.2084(8) 0.0707(6) 0.0662(5) 0.031(2) Uani 1 1 d . . .
H18 H -0.1693 0.0428 0.0360 0.037 Uiso 1 1 calc R . .
C19 C -0.1643(7) 0.1485(6) 0.1035(4) 0.026(2) Uani 1 1 d . . .
H19 H -0.0957 0.1715 0.0983 0.031 Uiso 1 1 calc R . .
C20 C 0.0642(7) 0.2069(5) 0.2128(4) 0.018(2) Uani 1 1 d . . .
C21 C 0.1525(7) 0.1778(6) 0.1721(4) 0.024(2) Uani 1 1 d . . .
C22 C 0.1546(8) 0.0928(6) 0.1459(4) 0.033(3) Uani 1 1 d . . .
H22 H 0.1021 0.0511 0.1531 0.040 Uiso 1 1 calc R . .
C23 C 0.2356(8) 0.0698(6) 0.1090(4) 0.026(2) Uani 1 1 d . . .
H23 H 0.2348 0.0133 0.0893 0.031 Uiso 1 1 calc R . .
C24 C 0.3179(8) 0.1298(6) 0.1007(5) 0.031(2) Uani 1 1 d . . .
H24 H 0.3723 0.1131 0.0764 0.038 Uiso 1 1 calc R . .
C25 C 0.3190(7) 0.2140(6) 0.1285(4) 0.027(2) Uani 1 1 d . . .
H25 H 0.3757 0.2538 0.1247 0.032 Uiso 1 1 calc R . .
C26 C 0.2334(7) 0.2392(5) 0.1627(4) 0.017(2) Uani 1 1 d . . .
C27 C 0.2435(7) 0.4324(5) 0.1388(5) 0.020(2) Uani 1 1 d . . .
C28 C 0.2425(7) 0.4170(6) 0.0658(5) 0.026(2) Uani 1 1 d . . .
H28 H 0.2331 0.3598 0.0469 0.031 Uiso 1 1 calc R . .
C29 C 0.2555(7) 0.4865(6) 0.0222(5) 0.030(2) Uani 1 1 d . . .
H29 H 0.2556 0.4755 -0.0262 0.036 Uiso 1 1 calc R . .
C30 C 0.2685(7) 0.5730(6) 0.0478(5) 0.029(2) Uani 1 1 d . . .
H30 H 0.2770 0.6195 0.0173 0.035 Uiso 1 1 calc R . .
C31 C 0.2686(7) 0.5883(6) 0.1201(5) 0.029(2) Uani 1 1 d . . .
H31 H 0.2764 0.6458 0.1382 0.034 Uiso 1 1 calc R . .
C32 C 0.2570(7) 0.5185(6) 0.1661(5) 0.024(2) Uani 1 1 d . . .
H32 H 0.2583 0.5294 0.2147 0.029 Uiso 1 1 calc R . .
C33 C 0.3346(7) 0.3547(5) 0.2800(4) 0.021(2) Uani 1 1 d . . .
C34 C 0.4405(8) 0.3861(6) 0.2751(5) 0.032(2) Uani 1 1 d . . .
H34 H 0.4497 0.4082 0.2311 0.038 Uiso 1 1 calc R . .
C35 C 0.5321(8) 0.3842(6) 0.3360(5) 0.033(3) Uani 1 1 d . . .
H35 H 0.6025 0.4045 0.3319 0.039 Uiso 1 1 calc R . .
C36 C 0.5218(8) 0.3532(6) 0.4019(5) 0.030(2) Uani 1 1 d . . .
H36 H 0.5842 0.3521 0.4420 0.036 Uiso 1 1 calc R . .
C37 C 0.4176(8) 0.3237(6) 0.4076(4) 0.029(2) Uani 1 1 d . . .
H37 H 0.4093 0.3024 0.4521 0.034 Uiso 1 1 calc R . .
C38 C 0.3244(8) 0.3253(5) 0.3478(5) 0.031(2) Uani 1 1 d . . .
H38 H 0.2540 0.3063 0.3531 0.038 Uiso 1 1 calc R . .
C39 C -0.0180(7) 0.6032(6) 0.1147(5) 0.025(2) Uani 1 1 d . . .
H39 H -0.0290 0.6401 0.0741 0.029 Uiso 1 1 calc R . .
C40 C 0.0072(7) 0.6285(6) 0.1860(5) 0.025(2) Uani 1 1 d . . .
H40 H 0.0165 0.6862 0.2038 0.030 Uiso 1 1 calc R . .
C41 C 0.0163(7) 0.5501(6) 0.2275(5) 0.031(2) Uani 1 1 d . . .
H41 H 0.0342 0.5475 0.2782 0.037 Uiso 1 1 calc R . .
N1 N -0.0047(6) 0.4799(4) 0.1828(4) 0.0231(18) Uani 1 1 d . . .
N2 N -0.0237(6) 0.5136(5) 0.1146(4) 0.0256(18) Uani 1 1 d . . .
H2 H -0.0378 0.4819 0.0757 0.031 Uiso 1 1 calc R . .
O1 O 0.0958(5) 0.4080(4) 0.3432(3) 0.0301(16) Uani 1 1 d . . .
O2 O 0.0276(5) 0.1516(4) 0.2467(3) 0.0296(16) 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 C20 2.004(8) . ?
Rh1 C1 2.013(9) . ?
Rh1 N1 2.221(7) . ?
Rh1 P1 2.319(3) . ?
Rh1 P2 2.351(3) . ?
Rh1 Cl1 2.523(2) . ?
P1 C8 1.815(8) . ?
P1 C7 1.836(9) . ?
P1 C14 1.849(9) . ?
P2 C27 1.811(8) . ?
P2 C33 1.822(8) . ?
P2 C26 1.825(8) . ?
C1 O1 1.214(9) . ?
C1 C2 1.490(12) . ?
C2 C3 1.375(11) . ?
C2 C7 1.395(11) . ?
C3 C4 1.382(12) . ?
C4 C5 1.396(11) . ?
C5 C6 1.404(11) . ?
C6 C7 1.395(12) . ?
C8 C13 1.403(10) . ?
C8 C9 1.416(11) . ?
C9 C10 1.371(11) . ?
C10 C11 1.391(11) . ?
C11 C12 1.369(11) . ?
C12 C13 1.391(11) . ?
C14 C15 1.391(11) . ?
C14 C19 1.395(11) . ?
C15 C16 1.383(11) . ?
C16 C17 1.349(12) . ?
C17 C18 1.402(12) . ?
C18 C19 1.406(11) . ?
C20 O2 1.203(9) . ?
C20 C21 1.533(11) . ?
C21 C22 1.379(11) . ?
C21 C26 1.394(11) . ?
C22 C23 1.386(12) . ?
C23 C24 1.385(12) . ?
C24 C25 1.375(11) . ?
C25 C26 1.407(12) . ?
C27 C32 1.394(10) . ?
C27 C28 1.398(11) . ?
C28 C29 1.368(11) . ?
C29 C30 1.389(11) . ?
C30 C31 1.386(12) . ?
C31 C32 1.396(11) . ?
C33 C38 1.393(11) . ?
C33 C34 1.394(11) . ?
C34 C35 1.389(10) . ?
C35 C36 1.365(12) . ?
C36 C37 1.371(12) . ?
C37 C38 1.386(10) . ?
C39 N2 1.355(10) . ?
C39 C40 1.361(11) . ?
C40 C41 1.411(11) . ?
C41 N1 1.340(10) . ?
N1 N2 1.353(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
C20 Rh1 C1 92.7(3) . . ?
C20 Rh1 N1 173.1(3) . . ?
C1 Rh1 N1 89.7(3) . . ?
C20 Rh1 P1 86.8(3) . . ?
C1 Rh1 P1 83.0(3) . . ?
N1 Rh1 P1 99.88(19) . . ?
C20 Rh1 P2 81.7(3) . . ?
C1 Rh1 P2 99.4(2) . . ?
N1 Rh1 P2 91.56(19) . . ?
P1 Rh1 P2 168.35(9) . . ?
C20 Rh1 Cl1 92.5(2) . . ?
C1 Rh1 Cl1 173.1(2) . . ?
N1 Rh1 Cl1 85.77(18) . . ?
P1 Rh1 Cl1 92.65(8) . . ?
P2 Rh1 Cl1 85.96(8) . . ?
C8 P1 C7 103.5(4) . . ?
C8 P1 C14 104.1(4) . . ?
C7 P1 C14 107.6(4) . . ?
C8 P1 Rh1 118.9(3) . . ?
C7 P1 Rh1 101.1(3) . . ?
C14 P1 Rh1 120.0(3) . . ?
C27 P2 C33 104.6(4) . . ?
C27 P2 C26 109.0(4) . . ?
C33 P2 C26 102.7(4) . . ?
C27 P2 Rh1 114.1(3) . . ?
C33 P2 Rh1 126.4(3) . . ?
C26 P2 Rh1 98.3(3) . . ?
O1 C1 C2 118.6(8) . . ?
O1 C1 Rh1 122.4(7) . . ?
C2 C1 Rh1 118.3(6) . . ?
C3 C2 C7 119.8(9) . . ?
C3 C2 C1 120.4(9) . . ?
C7 C2 C1 119.7(8) . . ?
C2 C3 C4 120.0(9) . . ?
C3 C4 C5 122.0(8) . . ?
C4 C5 C6 117.3(9) . . ?
C7 C6 C5 120.8(8) . . ?
C2 C7 C6 119.9(8) . . ?
C2 C7 P1 113.0(7) . . ?
C6 C7 P1 127.0(7) . . ?
C13 C8 C9 118.5(8) . . ?
C13 C8 P1 121.8(6) . . ?
C9 C8 P1 119.3(6) . . ?
C10 C9 C8 120.9(8) . . ?
C9 C10 C11 119.7(8) . . ?
C12 C11 C10 120.5(8) . . ?
C11 C12 C13 120.9(8) . . ?
C12 C13 C8 119.5(8) . . ?
C15 C14 C19 117.8(8) . . ?
C15 C14 P1 122.6(7) . . ?
C19 C14 P1 119.6(7) . . ?
C16 C15 C14 120.9(9) . . ?
C17 C16 C15 122.1(10) . . ?
C16 C17 C18 118.4(9) . . ?
C17 C18 C19 120.4(9) . . ?
C14 C19 C18 120.2(8) . . ?
O2 C20 C21 117.8(8) . . ?
O2 C20 Rh1 128.2(7) . . ?
C21 C20 Rh1 114.0(6) . . ?
C22 C21 C26 119.8(9) . . ?
C22 C21 C20 121.7(8) . . ?
C26 C21 C20 118.5(8) . . ?
C21 C22 C23 119.6(9) . . ?
C22 C23 C24 121.0(9) . . ?
C25 C24 C23 120.1(9) . . ?
C24 C25 C26 119.2(8) . . ?
C21 C26 C25 120.2(8) . . ?
C21 C26 P2 113.1(7) . . ?
C25 C26 P2 126.7(7) . . ?
C32 C27 C28 119.5(8) . . ?
C32 C27 P2 116.3(7) . . ?
C28 C27 P2 123.9(6) . . ?
C29 C28 C27 119.6(8) . . ?
C28 C29 C30 122.1(9) . . ?
C31 C30 C29 118.2(9) . . ?
C30 C31 C32 120.9(8) . . ?
C27 C32 C31 119.6(8) . . ?
C38 C33 C34 117.7(8) . . ?
C38 C33 P2 120.8(7) . . ?
C34 C33 P2 121.4(7) . . ?
C35 C34 C33 120.0(9) . . ?
C36 C35 C34 121.9(9) . . ?
C35 C36 C37 118.6(8) . . ?
C36 C37 C38 120.8(8) . . ?
C37 C38 C33 121.0(9) . . ?
N2 C39 C40 106.3(7) . . ?
C39 C40 C41 106.5(8) . . ?
N1 C41 C40 109.7(8) . . ?
C41 N1 N2 105.3(7) . . ?
C41 N1 Rh1 133.5(6) . . ?
N2 N1 Rh1 119.6(5) . . ?
N1 N2 C39 112.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_2Hpz
_database_code_depnum_ccdc_archive 'CCDC 1062496'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cl4 N4 O P Rh'
_chemical_formula_weight         684.17

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

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

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

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

_cell_length_a                   17.0245(2)
_cell_length_b                   11.2585(2)
_cell_length_c                   28.3044(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.3310(10)
_cell_angle_gamma                90
_cell_volume                     5409.62(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10267
_cell_measurement_theta_min      2.1604
_cell_measurement_theta_max      28.3157

_exptl_crystal_description       prismatic
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.686
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.311
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21062
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6152
_reflns_number_gt                5388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+6.6878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6152
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.10650(2) 0.18140(2) 0.14556(2) 0.01135(5) Uani 1 1 d . . . . .
Cl1 Cl 0.09258(3) 0.29795(5) 0.22168(2) 0.01608(11) Uani 1 1 d . . . . .
Cl2 Cl 0.23952(3) 0.23890(5) 0.14312(2) 0.01830(12) Uani 1 1 d . . . . .
C1 C 0.11868(13) 0.0924(2) 0.08572(8) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.12859(12) 0.1662(2) 0.04182(7) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.15658(13) 0.1166(2) 0.00121(8) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.1680 0.0360 0.0001 0.022 Uiso 1 1 calc R U . . .
C4 C 0.16728(14) 0.1885(2) -0.03756(8) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.1865 0.1557 -0.0646 0.026 Uiso 1 1 calc R U . . .
C5 C 0.14962(14) 0.3091(2) -0.03646(8) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.1577 0.3568 -0.0625 0.024 Uiso 1 1 calc R U . . .
C6 C 0.12000(13) 0.3582(2) 0.00346(8) 0.0158(5) Uani 1 1 d . . . . .
H6 H 0.1074 0.4385 0.0041 0.019 Uiso 1 1 calc R U . . .
C7 C 0.10927(12) 0.2868(2) 0.04251(7) 0.0130(4) Uani 1 1 d . . . . .
C8 C -0.03813(13) 0.33859(19) 0.08238(8) 0.0141(4) Uani 1 1 d . . . . .
C9 C -0.07329(13) 0.3015(2) 0.03905(8) 0.0193(5) Uani 1 1 d . . . . .
H9 H -0.0425 0.2707 0.0162 0.023 Uiso 1 1 calc R U . . .
C10 C -0.15434(14) 0.3103(2) 0.02969(9) 0.0248(6) Uani 1 1 d . . . . .
H10 H -0.1774 0.2865 0.0004 0.030 Uiso 1 1 calc R U . . .
C11 C -0.20101(14) 0.3544(2) 0.06371(9) 0.0243(5) Uani 1 1 d . . . . .
H11 H -0.2553 0.3597 0.0574 0.029 Uiso 1 1 calc R U . . .
C12 C -0.16622(14) 0.3904(2) 0.10722(9) 0.0250(6) Uani 1 1 d . . . . .
H12 H -0.1974 0.4199 0.1301 0.030 Uiso 1 1 calc R U . . .
C13 C -0.08541(14) 0.3829(2) 0.11680(8) 0.0213(5) Uani 1 1 d . . . . .
H13 H -0.0625 0.4072 0.1461 0.026 Uiso 1 1 calc R U . . .
C14 C 0.09414(13) 0.48472(19) 0.10929(8) 0.0141(4) Uani 1 1 d . . . . .
C15 C 0.05349(14) 0.5754(2) 0.08408(8) 0.0205(5) Uani 1 1 d . . . . .
H15 H 0.0129 0.5562 0.0615 0.025 Uiso 1 1 calc R U . . .
C16 C 0.07289(15) 0.6932(2) 0.09231(8) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.0457 0.7528 0.0752 0.028 Uiso 1 1 calc R U . . .
C17 C 0.13268(14) 0.7221(2) 0.12594(9) 0.0218(5) Uani 1 1 d . . . . .
H17 H 0.1464 0.8012 0.1312 0.026 Uiso 1 1 calc R U . . .
C18 C 0.17228(15) 0.6332(2) 0.15188(9) 0.0260(6) Uani 1 1 d . . . . .
H18 H 0.2115 0.6533 0.1751 0.031 Uiso 1 1 calc R U . . .
C19 C 0.15413(13) 0.5154(2) 0.14358(8) 0.0204(5) Uani 1 1 d . . . . .
H19 H 0.1817 0.4564 0.1608 0.025 Uiso 1 1 calc R U . . .
C20 C -0.04920(14) 0.0387(2) 0.12461(9) 0.0247(5) Uani 1 1 d . . . . .
H20 H -0.0344 0.0005 0.0976 0.030 Uiso 1 1 calc R U . . .
C21 C -0.11985(16) 0.0202(3) 0.14516(9) 0.0335(7) Uani 1 1 d . . . . .
H21 H -0.1601 -0.0317 0.1349 0.040 Uiso 1 1 calc R U . . .
C22 C -0.11766(14) 0.0942(2) 0.18353(9) 0.0233(5) Uani 1 1 d . . . . .
H22 H -0.1567 0.1026 0.2046 0.028 Uiso 1 1 calc R U . . .
C23 C 0.10733(16) -0.0549(2) 0.20892(9) 0.0255(5) Uani 1 1 d . . . . .
H23 H 0.0537 -0.0702 0.2039 0.031 Uiso 1 1 calc R U . . .
C24 C 0.16022(18) -0.1227(2) 0.23744(9) 0.0327(7) Uani 1 1 d . . . . .
H24 H 0.1490 -0.1902 0.2546 0.039 Uiso 1 1 calc R U . . .
C25 C 0.23123(17) -0.0704(2) 0.23506(9) 0.0291(6) Uani 1 1 d . . . . .
H25 H 0.2786 -0.0955 0.2503 0.035 Uiso 1 1 calc R U . . .
N1 N -0.00580(10) 0.11929(16) 0.14932(6) 0.0139(4) Uani 1 1 d . . . . .
N2 N -0.04890(10) 0.15222(17) 0.18510(6) 0.0151(4) Uani 1 1 d . . . . .
H2N H -0.0253 0.1991 0.2063 0.018 Uiso 1 1 d R U . . .
N3 N 0.14453(11) 0.03543(17) 0.18972(6) 0.0177(4) Uani 1 1 d . . . . .
N4 N 0.22054(12) 0.02492(19) 0.20642(7) 0.0233(5) Uani 1 1 d . . . . .
H4N H 0.2569 0.0816 0.1968 0.028 Uiso 1 1 d R U . . .
O1 O 0.12060(10) -0.01471(14) 0.08356(6) 0.0236(4) Uani 1 1 d . . . . .
P1 P 0.06781(3) 0.33093(5) 0.09694(2) 0.01165(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 C1 1.992(2) . ?
Rh1 N1 2.0459(18) . ?
Rh1 N3 2.1355(19) . ?
Rh1 P1 2.2415(6) . ?
Rh1 Cl2 2.3614(5) . ?
Rh1 Cl1 2.5491(5) . ?
C1 O1 1.208(3) . ?
C1 C2 1.515(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.390(3) . ?
C7 P1 1.812(2) . ?
C8 C9 1.388(3) . ?
C8 C13 1.401(3) . ?
C8 P1 1.822(2) . ?
C9 C10 1.389(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.386(4) . ?
C12 C13 1.385(3) . ?
C14 C19 1.398(3) . ?
C14 C15 1.398(3) . ?
C14 P1 1.816(2) . ?
C15 C16 1.382(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.378(3) . ?
C20 N1 1.334(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.367(3) . ?
C22 N2 1.338(3) . ?
C23 N3 1.335(3) . ?
C23 C24 1.391(4) . ?
C24 C25 1.351(4) . ?
C25 N4 1.349(3) . ?
N1 N2 1.347(2) . ?
N3 N4 1.349(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N1 91.72(8) . . ?
C1 Rh1 N3 93.67(8) . . ?
N1 Rh1 N3 87.12(7) . . ?
C1 Rh1 P1 84.30(7) . . ?
N1 Rh1 P1 93.22(5) . . ?
N3 Rh1 P1 177.95(5) . . ?
C1 Rh1 Cl2 87.22(6) . . ?
N1 Rh1 Cl2 175.71(5) . . ?
N3 Rh1 Cl2 88.80(5) . . ?
P1 Rh1 Cl2 90.81(2) . . ?
C1 Rh1 Cl1 179.02(7) . . ?
N1 Rh1 Cl1 89.14(5) . . ?
N3 Rh1 Cl1 86.83(5) . . ?
P1 Rh1 Cl1 95.19(2) . . ?
Cl2 Rh1 Cl1 91.954(19) . . ?
O1 C1 C2 120.1(2) . . ?
O1 C1 Rh1 123.39(17) . . ?
C2 C1 Rh1 116.52(15) . . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 C1 121.5(2) . . ?
C7 C2 C1 118.73(19) . . ?
C4 C3 C2 119.5(2) . . ?
C3 C4 C5 120.7(2) . . ?
C6 C5 C4 120.0(2) . . ?
C5 C6 C7 119.7(2) . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 P1 126.91(17) . . ?
C2 C7 P1 112.67(16) . . ?
C9 C8 C13 119.3(2) . . ?
C9 C8 P1 122.65(17) . . ?
C13 C8 P1 118.06(17) . . ?
C8 C9 C10 120.2(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 119.5(2) . . ?
C13 C12 C11 120.5(2) . . ?
C12 C13 C8 120.0(2) . . ?
C19 C14 C15 118.8(2) . . ?
C19 C14 P1 121.73(17) . . ?
C15 C14 P1 119.49(17) . . ?
C16 C15 C14 120.8(2) . . ?
C17 C16 C15 119.8(2) . . ?
C16 C17 C18 120.0(2) . . ?
C19 C18 C17 120.7(2) . . ?
C18 C19 C14 119.9(2) . . ?
N1 C20 C21 110.2(2) . . ?
C22 C21 C20 105.6(2) . . ?
N2 C22 C21 107.2(2) . . ?
N3 C23 C24 110.4(2) . . ?
C25 C24 C23 105.9(2) . . ?
N4 C25 C24 107.2(2) . . ?
C20 N1 N2 105.65(18) . . ?
C20 N1 Rh1 133.46(16) . . ?
N2 N1 Rh1 120.62(14) . . ?
C22 N2 N1 111.44(19) . . ?
C23 N3 N4 105.23(19) . . ?
C23 N3 Rh1 133.80(17) . . ?
N4 N3 Rh1 120.87(15) . . ?
N3 N4 C25 111.3(2) . . ?
C7 P1 C14 108.59(10) . . ?
C7 P1 C8 105.26(10) . . ?
C14 P1 C8 102.96(10) . . ?
C7 P1 Rh1 101.58(7) . . ?
C14 P1 Rh1 122.76(7) . . ?
C8 P1 Rh1 114.49(7) . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 23 0 ' '
2 0.500 0.147 0.250 152 25 ' '
3 0.000 0.000 0.500 23 0 ' '
4 0.500 -0.147 0.750 152 25 ' '
5 0.751 0.068 0.057 15 -1 ' '
6 0.249 0.068 0.443 15 0 ' '
7 1.000 0.353 0.750 152 25 ' '
8 0.251 0.432 0.557 15 0 ' '
9 0.749 0.432 0.943 15 0 ' '
10 0.500 0.500 0.000 23 0 ' '
11 0.500 0.500 0.500 23 0 ' '
12 1.000 0.647 0.250 152 25 ' '
13 0.251 0.568 0.057 15 -1 ' '
14 0.749 0.568 0.443 15 0 ' '
15 0.751 0.932 0.557 15 0 ' '
16 0.249 0.932 0.943 15 0 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_3aHdmpz
_database_code_depnum_ccdc_archive 'CCDC 1062497'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H39 Cl4 N2 O P2 Rh'
_chemical_formula_weight         906.41

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'
Cl Cl 0.3639 0.7018 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0092(6)
_cell_length_b                   14.0790(9)
_cell_length_c                   14.3161(9)
_cell_angle_alpha                104.680(5)
_cell_angle_beta                 105.492(5)
_cell_angle_gamma                111.777(5)
_cell_volume                     1991.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8761
_cell_measurement_theta_min      3.4842
_cell_measurement_theta_max      73.9793

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2826
_exptl_crystal_size_mid          0.1256
_exptl_crystal_size_min          0.0617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    6.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14243
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         74.14
_reflns_number_total             7850
_reflns_number_gt                7267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0575P)²+2.6056P] 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         7850
_refine_ls_number_parameters     484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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 0.733920(16) 1.203286(14) 1.301958(13) 0.01130(7) Uani 1 1 d D . .
P1 P 0.59112(6) 1.24210(5) 1.35889(5) 0.01204(13) Uani 1 1 d . . .
P2 P 0.87354(6) 1.17255(5) 1.22501(5) 0.01274(13) Uani 1 1 d . . .
C1 C 0.5979(3) 1.0451(2) 1.2446(2) 0.0161(5) Uani 1 1 d . . .
C2 C 0.4617(3) 1.0226(2) 1.2401(2) 0.0159(5) Uani 1 1 d . . .
C3 C 0.3559(3) 0.9162(2) 1.1826(2) 0.0204(5) Uani 1 1 d . . .
H3 H 0.3681 0.8584 1.1465 0.024 Uiso 1 1 calc R . .
C4 C 0.2326(3) 0.8964(2) 1.1792(2) 0.0232(6) Uani 1 1 d . . .
H4 H 0.1618 0.8256 1.1399 0.028 Uiso 1 1 calc R . .
C5 C 0.2143(3) 0.9822(2) 1.2344(2) 0.0207(5) Uani 1 1 d . . .
H5 H 0.1316 0.9681 1.2329 0.025 Uiso 1 1 calc R . .
C6 C 0.3192(3) 1.0893(2) 1.2917(2) 0.0170(5) Uani 1 1 d . . .
H6 H 0.3069 1.1468 1.3282 0.020 Uiso 1 1 calc R . .
C7 C 0.4428(2) 1.1091(2) 1.29383(19) 0.0136(5) Uani 1 1 d . . .
C8 C 0.6337(2) 1.2852(2) 1.5002(2) 0.0149(5) Uani 1 1 d . . .
C9 C 0.5634(3) 1.2207(2) 1.5439(2) 0.0206(5) Uani 1 1 d . . .
H9 H 0.4860 1.1554 1.5003 0.025 Uiso 1 1 calc R . .
C10 C 0.6085(3) 1.2536(3) 1.6528(2) 0.0254(6) Uani 1 1 d . . .
H10 H 0.5603 1.2108 1.6818 0.030 Uiso 1 1 calc R . .
C11 C 0.7249(3) 1.3497(2) 1.7182(2) 0.0225(6) Uani 1 1 d . . .
H11 H 0.7559 1.3708 1.7909 0.027 Uiso 1 1 calc R . .
C12 C 0.7956(3) 1.4149(2) 1.6749(2) 0.0199(5) Uani 1 1 d . . .
H12 H 0.8732 1.4799 1.7188 0.024 Uiso 1 1 calc R . .
C13 C 0.7507(3) 1.3832(2) 1.5668(2) 0.0172(5) Uani 1 1 d . . .
H13 H 0.7982 1.4269 1.5381 0.021 Uiso 1 1 calc R . .
C14 C 0.5443(2) 1.3424(2) 1.3260(2) 0.0140(5) Uani 1 1 d . . .
C15 C 0.4692(3) 1.3772(2) 1.3710(2) 0.0184(5) Uani 1 1 d . . .
H15 H 0.4471 1.3523 1.4210 0.022 Uiso 1 1 calc R . .
C16 C 0.4270(3) 1.4492(2) 1.3413(2) 0.0215(6) Uani 1 1 d . . .
H16 H 0.3760 1.4713 1.3708 0.026 Uiso 1 1 calc R . .
C17 C 0.4612(3) 1.4877(2) 1.2678(2) 0.0228(6) Uani 1 1 d . . .
H17 H 0.4325 1.5352 1.2476 0.027 Uiso 1 1 calc R . .
C18 C 0.5378(3) 1.4553(2) 1.2246(2) 0.0207(5) Uani 1 1 d . . .
H18 H 0.5617 1.4821 1.1761 0.025 Uiso 1 1 calc R . .
C19 C 0.5794(3) 1.3829(2) 1.2532(2) 0.0167(5) Uani 1 1 d . . .
H19 H 0.6307 1.3614 1.2236 0.020 Uiso 1 1 calc R . .
C20 C 0.9353(3) 1.2653(2) 1.1604(2) 0.0160(5) Uani 1 1 d . . .
C21 C 1.0507(3) 1.2824(2) 1.1451(2) 0.0198(5) Uani 1 1 d . . .
H21 H 1.1019 1.2532 1.1748 0.024 Uiso 1 1 calc R . .
C22 C 1.0891(3) 1.3427(2) 1.0859(2) 0.0240(6) Uani 1 1 d . . .
H22 H 1.1661 1.3542 1.0767 0.029 Uiso 1 1 calc R . .
C23 C 1.0125(3) 1.3858(2) 1.0407(2) 0.0253(6) Uani 1 1 d . . .
H23 H 1.0379 1.4256 1.0006 0.030 Uiso 1 1 calc R . .
C24 C 0.8985(3) 1.3696(2) 1.0551(2) 0.0256(6) Uani 1 1 d . . .
H24 H 0.8472 1.3984 1.0247 0.031 Uiso 1 1 calc R . .
C25 C 0.8605(3) 1.3101(2) 1.1152(2) 0.0203(5) Uani 1 1 d . . .
H25 H 0.7842 1.3001 1.1252 0.024 Uiso 1 1 calc R . .
C26 C 1.0189(3) 1.1944(2) 1.3279(2) 0.0165(5) Uani 1 1 d . . .
C27 C 1.1267(3) 1.3003(2) 1.3849(2) 0.0198(5) Uani 1 1 d . . .
H27 H 1.1301 1.3583 1.3638 0.024 Uiso 1 1 calc R . .
C28 C 1.2292(3) 1.3191(3) 1.4736(2) 0.0275(6) Uani 1 1 d . . .
H28 H 1.3002 1.3900 1.5121 0.033 Uiso 1 1 calc R . .
C29 C 1.2256(3) 1.2330(3) 1.5043(2) 0.0315(7) Uani 1 1 d . . .
H29 H 1.2955 1.2453 1.5619 0.038 Uiso 1 1 calc R . .
C30 C 1.1173(3) 1.1276(3) 1.4490(2) 0.0302(7) Uani 1 1 d . . .
H30 H 1.1143 1.0698 1.4703 0.036 Uiso 1 1 calc R . .
C31 C 1.0138(3) 1.1090(3) 1.3619(2) 0.0220(6) Uani 1 1 d . . .
H31 H 0.9407 1.0391 1.3261 0.026 Uiso 1 1 calc R . .
C32 C 0.8206(3) 1.0411(2) 1.1184(2) 0.0155(5) Uani 1 1 d . . .
C33 C 0.9075(3) 1.0001(2) 1.1060(2) 0.0197(5) Uani 1 1 d . . .
H33 H 0.9930 1.0367 1.1564 0.024 Uiso 1 1 calc R . .
C34 C 0.8671(3) 0.9050(2) 1.0186(2) 0.0240(6) Uani 1 1 d . . .
H34 H 0.9256 0.8781 1.0111 0.029 Uiso 1 1 calc R . .
C35 C 0.7396(3) 0.8501(2) 0.9427(2) 0.0228(6) Uani 1 1 d . . .
H35 H 0.7124 0.7862 0.8846 0.027 Uiso 1 1 calc R . .
C36 C 0.6533(3) 0.8910(2) 0.9540(2) 0.0212(5) Uani 1 1 d . . .
H36 H 0.5681 0.8545 0.9031 0.025 Uiso 1 1 calc R . .
C37 C 0.6931(3) 0.9861(2) 1.0410(2) 0.0176(5) Uani 1 1 d . . .
H37 H 0.6346 1.0133 1.0476 0.021 Uiso 1 1 calc R . .
C38 C 0.9963(3) 1.2917(2) 1.6195(2) 0.0192(5) Uani 1 1 d . . .
C39 C 0.9101(3) 1.1890(2) 1.6095(2) 0.0210(5) Uani 1 1 d . . .
H39 H 0.9155 1.1593 1.6606 0.025 Uiso 1 1 calc R . .
C40 C 0.8129(3) 1.1381(2) 1.5074(2) 0.0178(5) Uani 1 1 d . . .
C41 C 0.6963(3) 1.0261(2) 1.4613(2) 0.0255(6) Uani 1 1 d . . .
H41A H 0.6180 1.0330 1.4378 0.038 Uiso 1 1 calc R . .
H41B H 0.6957 0.9952 1.5138 0.038 Uiso 1 1 calc R . .
H41C H 0.7001 0.9781 1.4025 0.038 Uiso 1 1 calc R . .
C42 C 1.1168(3) 1.3836(3) 1.7101(2) 0.0277(6) Uani 1 1 d . . .
H42A H 1.1899 1.3997 1.6902 0.042 Uiso 1 1 calc R . .
H42B H 1.1328 1.3617 1.7686 0.042 Uiso 1 1 calc R . .
H42C H 1.1056 1.4488 1.7301 0.042 Uiso 1 1 calc R . .
C43 C 0.6238(4) 0.7406(3) 1.1206(3) 0.0334(7) Uani 1 1 d . . .
H43 H 0.6515 0.8067 1.1038 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.89641(6) 1.40466(5) 1.36846(5) 0.01537(12) Uani 1 1 d . . .
Cl2 Cl 0.45322(13) 0.67693(10) 1.08086(16) 0.0901(6) Uani 1 1 d . . .
Cl3 Cl 0.70317(19) 0.78013(12) 1.25491(8) 0.0830(5) Uani 1 1 d . . .
Cl4 Cl 0.66507(9) 0.64586(7) 1.05062(6) 0.03577(18) Uani 1 1 d . . .
N1 N 0.8377(2) 1.20512(18) 1.45532(17) 0.0142(4) Uani 1 1 d . . .
N2 N 0.9506(2) 1.29808(18) 1.52582(17) 0.0154(4) Uani 1 1 d . . .
H2 H 0.9886 1.3546 1.5120 0.019 Uiso 1 1 calc R . .
O1 O 0.61603(19) 0.96540(16) 1.21429(16) 0.0206(4) Uani 1 1 d . . .
H1 H 0.668(4) 1.205(4) 1.205(2) 0.041(11) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.990(3) . ?
Rh1 N1 2.204(2) . ?
Rh1 P1 2.2627(6) . ?
Rh1 P2 2.3443(6) . ?
Rh1 Cl1 2.5073(6) . ?
P1 C7 1.817(3) . ?
P1 C14 1.821(3) . ?
P1 C8 1.821(3) . ?
P2 C26 1.819(3) . ?
P2 C32 1.827(3) . ?
P2 C20 1.836(3) . ?
C1 O1 1.217(3) . ?
C1 C2 1.526(4) . ?
C2 C7 1.395(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.397(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.402(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.383(4) . ?
C14 C19 1.395(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.396(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.392(4) . ?
C20 C25 1.393(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.394(4) . ?
C26 C31 1.396(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.381(5) . ?
C29 C30 1.394(5) . ?
C30 C31 1.390(4) . ?
C32 C33 1.395(4) . ?
C32 C37 1.397(4) . ?
C33 C34 1.392(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.384(4) . ?
C36 C37 1.391(4) . ?
C38 N2 1.346(3) . ?
C38 C39 1.374(4) . ?
C38 C42 1.486(4) . ?
C39 C40 1.396(4) . ?
C40 N1 1.342(3) . ?
C40 C41 1.491(4) . ?
C43 Cl3 1.732(4) . ?
C43 Cl2 1.755(4) . ?
C43 Cl4 1.763(3) . ?
N1 N2 1.361(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N1 94.90(9) . . ?
C1 Rh1 P1 85.12(8) . . ?
N1 Rh1 P1 91.65(6) . . ?
C1 Rh1 P2 97.05(8) . . ?
N1 Rh1 P2 95.84(6) . . ?
P1 Rh1 P2 171.98(2) . . ?
C1 Rh1 Cl1 176.94(8) . . ?
N1 Rh1 Cl1 87.71(6) . . ?
P1 Rh1 Cl1 93.23(2) . . ?
P2 Rh1 Cl1 84.24(2) . . ?
C7 P1 C14 106.07(12) . . ?
C7 P1 C8 107.29(12) . . ?
C14 P1 C8 104.10(12) . . ?
C7 P1 Rh1 102.90(8) . . ?
C14 P1 Rh1 119.74(9) . . ?
C8 P1 Rh1 115.83(8) . . ?
C26 P2 C32 105.45(12) . . ?
C26 P2 C20 105.13(13) . . ?
C32 P2 C20 97.58(11) . . ?
C26 P2 Rh1 108.62(8) . . ?
C32 P2 Rh1 122.13(9) . . ?
C20 P2 Rh1 116.21(9) . . ?
O1 C1 C2 117.9(2) . . ?
O1 C1 Rh1 124.7(2) . . ?
C2 C1 Rh1 117.40(18) . . ?
C7 C2 C3 119.8(2) . . ?
C7 C2 C1 119.9(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 120.3(3) . . ?
C5 C6 C7 119.2(3) . . ?
C2 C7 C6 120.5(2) . . ?
C2 C7 P1 112.84(19) . . ?
C6 C7 P1 126.7(2) . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 P1 123.2(2) . . ?
C13 C8 P1 117.1(2) . . ?
C8 C9 C10 120.2(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 119.9(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C8 120.1(3) . . ?
C19 C14 C15 119.0(2) . . ?
C19 C14 P1 120.66(19) . . ?
C15 C14 P1 120.3(2) . . ?
C16 C15 C14 120.3(3) . . ?
C17 C16 C15 120.1(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C19 120.4(3) . . ?
C18 C19 C14 120.3(2) . . ?
C25 C20 C21 118.5(2) . . ?
C25 C20 P2 120.2(2) . . ?
C21 C20 P2 120.9(2) . . ?
C22 C21 C20 120.6(3) . . ?
C21 C22 C23 120.0(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C20 120.8(3) . . ?
C31 C26 C27 119.3(3) . . ?
C31 C26 P2 119.1(2) . . ?
C27 C26 P2 120.7(2) . . ?
C26 C27 C28 120.0(3) . . ?
C29 C28 C27 120.3(3) . . ?
C28 C29 C30 120.1(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C26 120.5(3) . . ?
C33 C32 C37 118.9(2) . . ?
C33 C32 P2 121.8(2) . . ?
C37 C32 P2 118.9(2) . . ?
C34 C33 C32 120.5(3) . . ?
C35 C34 C33 120.1(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C37 120.5(3) . . ?
C36 C37 C32 120.2(3) . . ?
N2 C38 C39 106.0(2) . . ?
N2 C38 C42 122.8(3) . . ?
C39 C38 C42 131.2(3) . . ?
C38 C39 C40 106.4(2) . . ?
N1 C40 C39 110.4(2) . . ?
N1 C40 C41 123.8(2) . . ?
C39 C40 C41 125.8(2) . . ?
Cl3 C43 Cl2 111.1(2) . . ?
Cl3 C43 Cl4 109.81(19) . . ?
Cl2 C43 Cl4 108.67(19) . . ?
C40 N1 N2 104.6(2) . . ?
C40 N1 Rh1 135.99(19) . . ?
N2 N1 Rh1 119.02(16) . . ?
C38 N2 N1 112.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        74.14
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.089
