# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_TZ888_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1423805'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 F6 N2 O P2 Rh'
_chemical_formula_weight         658.31

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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.6439(13)
_cell_length_b                   11.6245(14)
_cell_length_c                   21.782(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.416(2)
_cell_angle_gamma                90
_cell_volume                     2650.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30389
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4661
_reflns_number_gt                3905
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0524P)²+5.0183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4661
_refine_ls_number_parameters     346
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.038
_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 0.42179(3) 0.38207(2) 0.32221(2) 0.01866(11) Uani 1 1 d . U . . .
P1 P 0.27115(9) 0.42056(8) 0.37710(4) 0.0188(2) Uani 1 1 d . U . . .
N1 N 0.2739(3) 0.3091(2) 0.26109(13) 0.0183(6) Uani 1 1 d . U . . .
N2 N 0.5289(3) 0.3087(3) 0.25654(14) 0.0216(6) Uani 1 1 d D U . . .
H2 H 0.589(3) 0.264(3) 0.2764(18) 0.026 Uiso 1 1 d D U . . .
C20 C 0.5469(4) 0.4588(4) 0.37535(18) 0.0275(8) Uani 1 1 d . U . . .
O1 O 0.6214(3) 0.5127(3) 0.40771(14) 0.0460(8) Uani 1 1 d . U . . .
C1 C 0.4446(4) 0.2236(3) 0.21676(17) 0.0239(8) Uani 1 1 d . U . . .
H1A H 0.4642 0.1454 0.2339 0.029 Uiso 1 1 calc R U . . .
H1B H 0.4643 0.2251 0.1741 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3043(4) 0.2470(3) 0.21316(16) 0.0209(7) Uani 1 1 d . U . . .
C3 C 0.2110(4) 0.2037(3) 0.16679(17) 0.0255(8) Uani 1 1 d . U . . .
H3 H 0.2337 0.1634 0.1324 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0836(4) 0.2196(3) 0.17084(17) 0.0271(8) Uani 1 1 d . U . . .
H4 H 0.0180 0.1891 0.1397 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0534(4) 0.2804(3) 0.22080(17) 0.0250(8) Uani 1 1 d . U . . .
H5 H -0.0333 0.2906 0.2247 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1502(3) 0.3264(3) 0.26506(16) 0.0198(7) Uani 1 1 d . U . . .
C7 C 0.1257(3) 0.4037(3) 0.31696(16) 0.0219(8) Uani 1 1 d . U . . .
H7A H 0.0564 0.3707 0.3363 0.026 Uiso 1 1 calc R U . . .
H7B H 0.0973 0.4801 0.2997 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2501(3) 0.5598(3) 0.41179(16) 0.0212(7) Uani 1 1 d . U . . .
C9 C 0.2070(4) 0.5712(4) 0.46810(18) 0.0312(9) Uani 1 1 d . U . . .
H9 H 0.1878 0.5047 0.4900 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1919(5) 0.6796(4) 0.49212(19) 0.0371(10) Uani 1 1 d . U . . .
H10 H 0.1624 0.6870 0.5306 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2193(4) 0.7772(4) 0.4609(2) 0.0344(10) Uani 1 1 d . U . . .
H11 H 0.2096 0.8512 0.4780 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2612(4) 0.7664(3) 0.40450(18) 0.0299(9) Uani 1 1 d . U . . .
H12 H 0.2786 0.8333 0.3824 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2776(4) 0.6587(3) 0.38030(17) 0.0258(8) Uani 1 1 d . U . . .
H13 H 0.3078 0.6519 0.3420 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2671(4) 0.3148(3) 0.43853(16) 0.0212(7) Uani 1 1 d . U . . .
C15 C 0.3827(4) 0.2755(4) 0.47228(17) 0.0277(8) Uani 1 1 d . U . . .
H15 H 0.4607 0.3062 0.4639 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3852(4) 0.1922(4) 0.51799(19) 0.0351(10) Uani 1 1 d . U . . .
H16 H 0.4646 0.1669 0.5413 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2721(4) 0.1456(4) 0.52965(19) 0.0362(10) Uani 1 1 d . U . . .
H17 H 0.2736 0.0872 0.5602 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1573(4) 0.1847(4) 0.49662(19) 0.0367(10) Uani 1 1 d . U . . .
H18 H 0.0796 0.1536 0.5050 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1542(4) 0.2688(4) 0.45131(17) 0.0289(9) Uani 1 1 d . U . . .
H19 H 0.0745 0.2951 0.4289 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5848(4) 0.3965(3) 0.22225(16) 0.0197(7) Uani 1 1 d . U . . .
C22 C 0.5111(4) 0.4527(3) 0.17189(17) 0.0252(8) Uani 1 1 d . U . . .
H22 H 0.4228 0.4356 0.1600 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5679(4) 0.5337(3) 0.13932(18) 0.0307(9) Uani 1 1 d . U . . .
H23 H 0.5181 0.5716 0.1046 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6957(4) 0.5604(3) 0.15645(19) 0.0298(9) Uani 1 1 d . U . . .
H24 H 0.7344 0.6149 0.1332 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7669(4) 0.5069(3) 0.20795(19) 0.0286(9) Uani 1 1 d . U . . .
H25 H 0.8546 0.5260 0.2205 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7121(4) 0.4255(3) 0.24147(18) 0.0253(8) Uani 1 1 d . U . . .
H26 H 0.7612 0.3901 0.2772 0.030 Uiso 1 1 calc R U . . .
P2 P 0.16328(9) 0.62625(9) 0.15430(4) 0.0240(2) Uani 1 1 d . U . . .
F1 F 0.1174(3) 0.6065(2) 0.08197(11) 0.0432(7) Uani 1 1 d . U . . .
F2 F 0.2013(2) 0.4944(2) 0.16359(12) 0.0391(6) Uani 1 1 d . U . . .
F3 F 0.2141(3) 0.6503(3) 0.22736(12) 0.0588(8) Uani 1 1 d . U . . .
F4 F 0.1281(2) 0.7611(2) 0.14535(11) 0.0371(6) Uani 1 1 d . U . . .
F5 F 0.3042(2) 0.6567(2) 0.14267(15) 0.0494(7) Uani 1 1 d . U . . .
F6 F 0.0254(3) 0.6017(3) 0.16739(16) 0.0582(8) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C20 1.831(4) . ?
Rh1 N1 2.053(3) . ?
Rh1 N2 2.160(3) . ?
Rh1 P1 2.2120(9) . ?
P1 C8 1.817(4) . ?
P1 C14 1.823(4) . ?
P1 C7 1.849(4) . ?
N1 C6 1.350(5) . ?
N1 C2 1.356(5) . ?
N2 C21 1.454(5) . ?
N2 C1 1.501(5) . ?
N2 H2 0.87(3) . ?
C20 O1 1.147(5) . ?
C1 C2 1.506(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.377(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.392(5) . ?
C8 C13 1.397(5) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C26 1.386(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 F6 1.571(3) . ?
P2 F1 1.580(3) . ?
P2 F2 1.589(3) . ?
P2 F5 1.605(3) . ?
P2 F3 1.610(3) . ?
P2 F4 1.615(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
C20 Rh1 N1 175.19(15) . . ?
C20 Rh1 N2 101.55(15) . . ?
N1 Rh1 N2 80.91(12) . . ?
C20 Rh1 P1 94.32(12) . . ?
N1 Rh1 P1 83.59(8) . . ?
N2 Rh1 P1 163.53(9) . . ?
C8 P1 C14 105.92(16) . . ?
C8 P1 C7 103.80(17) . . ?
C14 P1 C7 108.70(17) . . ?
C8 P1 Rh1 124.11(12) . . ?
C14 P1 Rh1 112.08(12) . . ?
C7 P1 Rh1 101.05(12) . . ?
C6 N1 C2 120.0(3) . . ?
C6 N1 Rh1 122.6(2) . . ?
C2 N1 Rh1 117.2(2) . . ?
C21 N2 C1 115.0(3) . . ?
C21 N2 Rh1 112.1(2) . . ?
C1 N2 Rh1 108.1(2) . . ?
C21 N2 H2 110(3) . . ?
C1 N2 H2 102(3) . . ?
Rh1 N2 H2 109(3) . . ?
O1 C20 Rh1 176.0(4) . . ?
N2 C1 C2 113.2(3) . . ?
N2 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C1 115.4(3) . . ?
C3 C2 C1 123.3(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 120.6(3) . . ?
N1 C6 C7 116.2(3) . . ?
C5 C6 C7 123.1(3) . . ?
C6 C7 P1 111.0(3) . . ?
C6 C7 H7A 109.4 . . ?
P1 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
P1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 P1 122.4(3) . . ?
C13 C8 P1 118.5(3) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 P1 122.9(3) . . ?
C15 C14 P1 118.2(3) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C26 C21 C22 120.3(3) . . ?
C26 C21 N2 118.9(3) . . ?
C22 C21 N2 120.7(3) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.3(4) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
F6 P2 F1 91.39(17) . . ?
F6 P2 F2 91.51(16) . . ?
F1 P2 F2 90.70(14) . . ?
F6 P2 F5 177.39(18) . . ?
F1 P2 F5 90.22(16) . . ?
F2 P2 F5 90.53(14) . . ?
F6 P2 F3 90.58(18) . . ?
F1 P2 F3 177.64(18) . . ?
F2 P2 F3 90.56(15) . . ?
F5 P2 F3 87.77(18) . . ?
F6 P2 F4 89.67(15) . . ?
F1 P2 F4 89.87(14) . . ?
F2 P2 F4 178.68(15) . . ?
F5 P2 F4 88.28(14) . . ?
F3 P2 F4 88.83(15) . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_TZ814_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1423806'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 F6 N2 O P2 Rh'
_chemical_formula_weight         590.28

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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.4021(9)
_cell_length_b                   10.9937(7)
_cell_length_c                   15.6906(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.462(3)
_cell_angle_gamma                90
_cell_volume                     2292.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    249
_cell_measurement_theta_min      4.8606
_cell_measurement_theta_max      29.6204

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            'translucent intense yellow-brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.886
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.949
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97401
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.406
_diffrn_reflns_theta_max         40.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14600
_reflns_number_gt                10763
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0405P)²+1.5557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14600
_refine_ls_number_parameters     297
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.70911(2) 0.23653(2) 0.62767(2) 0.01291(3) Uani 1 1 d . U . . .
P1 P 0.62332(3) 0.14097(4) 0.71876(2) 0.01362(6) Uani 1 1 d . U . . .
N1 N 0.83326(9) 0.18315(11) 0.70917(8) 0.01333(18) Uani 1 1 d . U . . .
N2 N 0.82621(10) 0.28100(11) 0.55017(8) 0.0155(2) Uani 1 1 d . U . . .
H2 H 0.8148(17) 0.348(2) 0.5270(14) 0.017(5) Uiso 1 1 d . . . . .
C20 C 0.59562(12) 0.29066(16) 0.55985(10) 0.0197(3) Uani 1 1 d . U . . .
O1 O 0.52458(11) 0.32494(16) 0.51926(10) 0.0351(3) Uani 1 1 d . U . . .
C1 C 0.92369(12) 0.28836(15) 0.60672(10) 0.0188(3) Uani 1 1 d . U . . .
H1A H 0.9376 0.3743 0.6229 0.023 Uiso 1 1 calc R U . . .
H1B H 0.9781 0.2598 0.5746 0.023 Uiso 1 1 calc R U . . .
C2 C 0.92453(11) 0.21337(13) 0.68717(9) 0.0155(2) Uani 1 1 d . U . . .
C3 C 1.01244(12) 0.18042(16) 0.73788(11) 0.0211(3) Uani 1 1 d . U . . .
H3 H 1.0760 0.2010 0.7213 0.025 Uiso 1 1 calc R U . . .
C4 C 1.00639(12) 0.11669(17) 0.81356(11) 0.0222(3) Uani 1 1 d . U . . .
H4 H 1.0660 0.0931 0.8492 0.027 Uiso 1 1 calc R U . . .
C5 C 0.91299(12) 0.08785(15) 0.83666(10) 0.0182(2) Uani 1 1 d . U . . .
H5 H 0.9080 0.0459 0.8889 0.022 Uiso 1 1 calc R U . . .
C6 C 0.82652(10) 0.12085(13) 0.78264(9) 0.0138(2) Uani 1 1 d . U . . .
C7 C 0.72355(11) 0.09076(15) 0.80370(9) 0.0182(3) Uani 1 1 d . U . . .
H7A H 0.7135 0.1304 0.8586 0.022 Uiso 1 1 calc R U . . .
H7B H 0.7183 0.0017 0.8115 0.022 Uiso 1 1 calc R U . . .
C8 C 0.81891(11) 0.18531(13) 0.48609(9) 0.0159(2) Uani 1 1 d . U . . .
C9 C 0.86087(14) 0.07117(15) 0.50487(11) 0.0224(3) Uani 1 1 d . U . . .
H9 H 0.8969 0.0549 0.5599 0.027 Uiso 1 1 calc R U . . .
C10 C 0.84953(16) -0.01884(17) 0.44213(12) 0.0272(3) Uani 1 1 d . U . . .
H10 H 0.8771 -0.0974 0.4548 0.033 Uiso 1 1 calc R U . . .
C11 C 0.79859(15) 0.00476(19) 0.36139(13) 0.0284(4) Uani 1 1 d . U . . .
H11 H 0.7913 -0.0573 0.3189 0.034 Uiso 1 1 calc R U . . .
C12 C 0.75838(14) 0.11895(19) 0.34277(12) 0.0267(3) Uani 1 1 d . U . . .
H12 H 0.7244 0.1356 0.2870 0.032 Uiso 1 1 calc R U . . .
C13 C 0.76724(13) 0.20943(16) 0.40491(10) 0.0208(3) Uani 1 1 d . U . . .
H13 H 0.7383 0.2873 0.3922 0.025 Uiso 1 1 calc R U . . .
C14 C 0.56577(13) -0.00136(15) 0.67456(11) 0.0211(3) Uani 1 1 d . U . . .
H14 H 0.5470 -0.0510 0.7235 0.025 Uiso 1 1 calc R U . . .
C15 C 0.46962(15) 0.0247(2) 0.61320(13) 0.0313(4) Uani 1 1 d . U . . .
H15A H 0.4855 0.0776 0.5666 0.047 Uiso 1 1 calc R U . . .
H15B H 0.4205 0.0651 0.6447 0.047 Uiso 1 1 calc R U . . .
H15C H 0.4413 -0.0520 0.5891 0.047 Uiso 1 1 calc R U . . .
C16 C 0.64137(16) -0.07428(17) 0.63030(14) 0.0297(4) Uani 1 1 d . U . . .
H16A H 0.6100 -0.1502 0.6076 0.045 Uiso 1 1 calc R U . . .
H16B H 0.7004 -0.0930 0.6719 0.045 Uiso 1 1 calc R U . . .
H16C H 0.6622 -0.0264 0.5830 0.045 Uiso 1 1 calc R U . . .
C17 C 0.52806(12) 0.21559(16) 0.77488(10) 0.0196(3) Uani 1 1 d . U . . .
H17 H 0.4715 0.2403 0.7303 0.023 Uiso 1 1 calc R U . . .
C18 C 0.48396(15) 0.13048(19) 0.83783(13) 0.0286(4) Uani 1 1 d . U . . .
H18A H 0.5379 0.1024 0.8816 0.043 Uiso 1 1 calc R U . . .
H18B H 0.4525 0.0603 0.8065 0.043 Uiso 1 1 calc R U . . .
H18C H 0.4333 0.1744 0.8656 0.043 Uiso 1 1 calc R U . . .
C19 C 0.56969(16) 0.33150(17) 0.82026(13) 0.0274(3) Uani 1 1 d . U . . .
H19A H 0.5149 0.3758 0.8422 0.041 Uiso 1 1 calc R U . . .
H19B H 0.5998 0.3830 0.7795 0.041 Uiso 1 1 calc R U . . .
H19C H 0.6210 0.3100 0.8682 0.041 Uiso 1 1 calc R U . . .
P2 P 0.75792(3) 0.60278(4) 0.42492(3) 0.01912(7) Uani 1 1 d . U . . .
F1 F 0.66380(11) 0.66787(16) 0.37388(10) 0.0463(4) Uani 1 1 d . U . . .
F2 F 0.68728(12) 0.51751(14) 0.47480(9) 0.0436(3) Uani 1 1 d . U . . .
F3 F 0.85296(11) 0.53291(14) 0.47663(10) 0.0460(4) Uani 1 1 d . U . . .
F4 F 0.83189(11) 0.68230(13) 0.37601(9) 0.0399(3) Uani 1 1 d . U . . .
F5 F 0.76238(15) 0.70104(13) 0.49911(9) 0.0507(4) Uani 1 1 d . U . . .
F6 F 0.75380(12) 0.50190(12) 0.35128(8) 0.0358(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C20 1.8383(16) . ?
Rh1 N1 2.0483(12) . ?
Rh1 N2 2.1624(13) . ?
Rh1 P1 2.2126(4) . ?
P1 C17 1.8358(16) . ?
P1 C14 1.8399(17) . ?
P1 C7 1.8495(15) . ?
N1 C6 1.3539(18) . ?
N1 C2 1.3549(19) . ?
N2 C8 1.450(2) . ?
N2 C1 1.483(2) . ?
N2 H2 0.83(2) . ?
C20 O1 1.139(2) . ?
C1 C2 1.506(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.382(2) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.497(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.391(2) . ?
C8 C13 1.394(2) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16 1.528(3) . ?
C14 C15 1.532(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.529(3) . ?
C17 C18 1.534(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
P2 F1 1.5755(14) . ?
P2 F5 1.5836(14) . ?
P2 F4 1.5917(13) . ?
P2 F6 1.5973(13) . ?
P2 F2 1.6063(13) . ?
P2 F3 1.6132(14) . ?

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 N1 176.44(6) . . ?
C20 Rh1 N2 101.98(6) . . ?
N1 Rh1 N2 79.97(5) . . ?
C20 Rh1 P1 93.86(5) . . ?
N1 Rh1 P1 84.77(3) . . ?
N2 Rh1 P1 161.18(4) . . ?
C17 P1 C14 106.10(8) . . ?
C17 P1 C7 105.84(7) . . ?
C14 P1 C7 104.33(8) . . ?
C17 P1 Rh1 123.35(6) . . ?
C14 P1 Rh1 112.83(5) . . ?
C7 P1 Rh1 102.56(5) . . ?
C6 N1 C2 120.22(12) . . ?
C6 N1 Rh1 122.54(9) . . ?
C2 N1 Rh1 117.24(10) . . ?
C8 N2 C1 115.43(12) . . ?
C8 N2 Rh1 103.73(9) . . ?
C1 N2 Rh1 108.85(9) . . ?
C8 N2 H2 110.4(15) . . ?
C1 N2 H2 108.3(16) . . ?
Rh1 N2 H2 110.0(16) . . ?
O1 C20 Rh1 178.64(17) . . ?
N2 C1 C2 112.43(12) . . ?
N2 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N2 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 121.30(14) . . ?
N1 C2 C1 116.04(13) . . ?
C3 C2 C1 122.62(14) . . ?
C2 C3 C4 118.96(15) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.61(14) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.36(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 120.53(13) . . ?
N1 C6 C7 117.71(12) . . ?
C5 C6 C7 121.75(13) . . ?
C6 C7 P1 112.27(10) . . ?
C6 C7 H7A 109.1 . . ?
P1 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
P1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C13 120.29(15) . . ?
C9 C8 N2 121.25(14) . . ?
C13 C8 N2 118.45(14) . . ?
C10 C9 C8 119.22(16) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 120.70(17) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.76(17) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.47(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.53(16) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C16 C14 C15 111.45(16) . . ?
C16 C14 P1 110.32(12) . . ?
C15 C14 P1 110.80(13) . . ?
C16 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
P1 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.87(15) . . ?
C19 C17 P1 111.18(12) . . ?
C18 C17 P1 112.73(12) . . ?
C19 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
P1 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1 P2 F5 90.87(9) . . ?
F1 P2 F4 90.75(9) . . ?
F5 P2 F4 90.76(9) . . ?
F1 P2 F6 89.85(9) . . ?
F5 P2 F6 179.03(8) . . ?
F4 P2 F6 89.88(8) . . ?
F1 P2 F2 91.67(9) . . ?
F5 P2 F2 90.47(9) . . ?
F4 P2 F2 177.27(9) . . ?
F6 P2 F2 88.86(8) . . ?
F1 P2 F3 178.58(9) . . ?
F5 P2 F3 90.18(9) . . ?
F4 P2 F3 90.20(9) . . ?
F6 P2 F3 89.09(8) . . ?
F2 P2 F3 87.35(9) . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_l0476a
_database_code_depnum_ccdc_archive 'CCDC 1424620'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 N2 O P Rh, F6 P, C H4 O'
_chemical_formula_sum            'C22 H25 F6 N2 O2 P2 Rh'
_chemical_formula_weight         628.29

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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.70447(19)
_cell_length_b                   9.77001(15)
_cell_length_c                   14.1603(3)
_cell_angle_alpha                83.358(1)
_cell_angle_beta                 74.636(1)
_cell_angle_gamma                74.636(1)
_cell_volume                     1246.84(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37776
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      35.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41801
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         35.00
_reflns_number_total             10952
_reflns_number_gt                10239
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Peaktref
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_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)+(0.0265P)²+0.5223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10952
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.014
_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 0.265854(8) 0.519797(8) 0.194368(5) 0.01756(2) Uani 1 1 d . . .
P1 P 0.04450(3) 0.64993(3) 0.183102(18) 0.01665(4) Uani 1 1 d . A .
O1 O 0.43158(12) 0.67376(13) 0.02784(9) 0.0439(3) Uani 1 1 d . . .
N1 N 0.14503(10) 0.42739(9) 0.31413(6) 0.01946(14) Uani 1 1 d . A .
N2 N 0.43660(12) 0.36360(15) 0.24304(9) 0.0239(3) Uani 0.884(6) 1 d PD A 1
H2N H 0.439(2) 0.287(2) 0.2173(15) 0.031(5) Uiso 0.884(6) 1 d P A 1
N3 N 0.4375(10) 0.4181(13) 0.2630(7) 0.026(2) Uiso 0.116(6) 1 d PD A 2
H3N H 0.4355 0.4958 0.2960 0.031 Uiso 0.116(6) 1 calc PR A 2
C1 C 0.38332(14) 0.33262(14) 0.34894(9) 0.0307(2) Uani 1 1 d D . .
H1A H 0.4060 0.3999 0.3864 0.037 Uiso 0.884(6) 1 calc PR A 1
H1B H 0.4353 0.2352 0.3666 0.037 Uiso 0.884(6) 1 calc PR A 1
H1C H 0.4109 0.3595 0.4054 0.037 Uiso 0.116(6) 1 calc PR A 2
H1D H 0.4345 0.2317 0.3375 0.037 Uiso 0.116(6) 1 calc PR A 2
C2 C 0.22029(13) 0.34496(11) 0.37646(8) 0.02366(18) Uani 1 1 d . A .
C3 C 0.14722(16) 0.28381(13) 0.46181(9) 0.0304(2) Uani 1 1 d . . .
H3 H 0.2007 0.2233 0.5044 0.036 Uiso 1 1 calc R A .
C4 C -0.00524(16) 0.31250(14) 0.48392(9) 0.0309(2) Uani 1 1 d . A .
H4 H -0.0572 0.2733 0.5428 0.037 Uiso 1 1 calc R . .
C5 C -0.08230(13) 0.39840(12) 0.42017(8) 0.02505(19) Uani 1 1 d . . .
H5 H -0.1869 0.4194 0.4352 0.030 Uiso 1 1 calc R A .
C6 C -0.00361(11) 0.45291(10) 0.33417(7) 0.01948(16) Uani 1 1 d . A .
C7 C -0.07423(11) 0.53651(11) 0.25625(8) 0.02074(17) Uani 1 1 d . . .
H7A H -0.1722 0.5964 0.2870 0.025 Uiso 1 1 calc R A .
H7B H -0.0881 0.4709 0.2132 0.025 Uiso 1 1 calc R . .
C8 C -0.01434(11) 0.81458(10) 0.24660(7) 0.01817(15) Uani 1 1 d . . .
C9 C -0.16379(12) 0.88443(12) 0.27273(9) 0.02472(19) Uani 1 1 d . A .
H9 H -0.2341 0.8495 0.2533 0.030 Uiso 1 1 calc R . .
C10 C -0.20931(13) 1.00486(12) 0.32718(10) 0.0307(2) Uani 1 1 d . . .
H10 H -0.3110 1.0512 0.3460 0.037 Uiso 1 1 calc R A .
C11 C -0.10660(15) 1.05756(13) 0.35413(10) 0.0310(2) Uani 1 1 d . A .
H11 H -0.1382 1.1397 0.3917 0.037 Uiso 1 1 calc R . .
C12 C 0.04214(14) 0.99071(12) 0.32645(9) 0.0277(2) Uani 1 1 d . . .
H12 H 0.1124 1.0283 0.3439 0.033 Uiso 1 1 calc R A .
C13 C 0.08858(12) 0.86870(11) 0.27322(8) 0.02215(17) Uani 1 1 d . A .
H13 H 0.1904 0.8223 0.2550 0.027 Uiso 1 1 calc R . .
C14 C -0.01884(11) 0.69948(11) 0.07124(7) 0.01991(16) Uani 1 1 d . . .
C15 C -0.13649(15) 0.65832(14) 0.05450(9) 0.0307(2) Uani 1 1 d . A .
H15 H -0.1859 0.5993 0.1022 0.037 Uiso 1 1 calc R . .
C16 C -0.18266(17) 0.70285(16) -0.03163(10) 0.0352(3) Uani 1 1 d . . .
H16 H -0.2632 0.6741 -0.0424 0.042 Uiso 1 1 calc R A .
C17 C -0.11201(17) 0.78832(15) -0.10123(9) 0.0338(3) Uani 1 1 d . A .
H17 H -0.1441 0.8189 -0.1598 0.041 Uiso 1 1 calc R . .
C18 C 0.00621(18) 0.82988(18) -0.08580(10) 0.0407(3) Uani 1 1 d . . .
H18 H 0.0556 0.8883 -0.1340 0.049 Uiso 1 1 calc R A .
C19 C 0.05234(16) 0.78576(16) 0.00035(10) 0.0343(3) Uani 1 1 d . A .
H19 H 0.1329 0.8147 0.0108 0.041 Uiso 1 1 calc R . .
C20 C 0.36927(12) 0.61208(13) 0.09150(9) 0.0268(2) Uani 1 1 d . A .
C21 C 0.58726(14) 0.38515(17) 0.21904(12) 0.0373(3) Uani 1 1 d . . .
H21A H 0.6219 0.3990 0.1479 0.056 Uiso 0.88 1 d P A 1
H21B H 0.6533 0.3018 0.2425 0.056 Uiso 0.88 1 d P A 1
H21C H 0.5867 0.4695 0.2509 0.056 Uiso 0.88 1 d P A 1
H21D H 0.6020 0.4069 0.1483 0.056 Uiso 0.12 1 d P A 2
H21E H 0.6285 0.2838 0.2312 0.056 Uiso 0.12 1 d P A 2
H21F H 0.6370 0.4411 0.2461 0.056 Uiso 0.12 1 d P A 2
P2 P 0.45895(3) -0.25455(4) 0.40587(2) 0.02592(6) Uani 1 1 d . . .
F1 F 0.53523(12) -0.24161(13) 0.29038(7) 0.0494(2) Uani 1 1 d . . .
F2 F 0.34648(15) -0.10420(11) 0.39672(10) 0.0610(3) Uani 1 1 d . . .
F3 F 0.38357(9) -0.26928(10) 0.52000(6) 0.03630(17) Uani 1 1 d . . .
F4 F 0.57151(12) -0.40387(13) 0.41281(8) 0.0620(3) Uani 1 1 d . . .
F5 F 0.56942(14) -0.17787(17) 0.43004(9) 0.0687(4) Uani 1 1 d . . .
F6 F 0.34667(11) -0.33017(12) 0.38137(8) 0.0469(2) Uani 1 1 d . . .
O2 O 0.4360(2) 0.07198(15) 0.21298(11) 0.0631(4) Uani 1 1 d . . .
H2O H 0.436(4) -0.001(4) 0.258(3) 0.117(12) Uiso 1 1 d . . .
C22 C 0.5009(4) 0.0048(2) 0.12469(16) 0.0801(9) Uani 1 1 d . . .
H22A H 0.5105 0.0766 0.0706 0.120 Uiso 1 1 calc R . .
H22B H 0.4390 -0.0542 0.1147 0.120 Uiso 1 1 calc R . .
H22C H 0.5986 -0.0551 0.1268 0.120 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 C20 1.8283(12) . ?
Rh1 N1 2.0540(9) . ?
Rh1 N3 2.113(9) . ?
Rh1 N2 2.1381(10) . ?
Rh1 P1 2.2234(3) . ?
P1 C8 1.8160(10) . ?
P1 C14 1.8172(10) . ?
P1 C7 1.8458(10) . ?
O1 C20 1.1489(15) . ?
N1 C2 1.3515(13) . ?
N1 C6 1.3536(13) . ?
N2 C1 1.4747(17) . ?
N2 C21 1.4768(18) . ?
N2 H2N 0.86(2) . ?
N3 C21 1.387(9) . ?
N3 C1 1.453(7) . ?
N3 H3N 0.9300 . ?
C1 C2 1.5008(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.3871(17) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3886(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3865(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.4999(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.3945(14) . ?
C8 C9 1.3985(14) . ?
C9 C10 1.3884(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3868(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3870(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3912(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3893(16) . ?
C14 C19 1.3931(16) . ?
C15 C16 1.3933(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3927(18) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9791 . ?
C21 H21C 0.9821 . ?
C21 H21D 0.9799 . ?
C21 H21E 0.9787 . ?
C21 H21F 0.9823 . ?
P2 F5 1.5835(10) . ?
P2 F4 1.5844(10) . ?
P2 F6 1.5936(9) . ?
P2 F3 1.5947(9) . ?
P2 F2 1.5960(11) . ?
P2 F1 1.6120(10) . ?
O2 C22 1.394(3) . ?
O2 H2O 0.89(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 N1 176.57(4) . . ?
C20 Rh1 N3 99.3(2) . . ?
N1 Rh1 N3 81.3(2) . . ?
C20 Rh1 N2 102.62(5) . . ?
N1 Rh1 N2 78.97(4) . . ?
N3 Rh1 N2 17.1(4) . . ?
C20 Rh1 P1 95.60(4) . . ?
N1 Rh1 P1 82.83(2) . . ?
N3 Rh1 P1 157.2(3) . . ?
N2 Rh1 P1 161.78(3) . . ?
C8 P1 C14 103.69(5) . . ?
C8 P1 C7 105.05(5) . . ?
C14 P1 C7 104.86(5) . . ?
C8 P1 Rh1 113.89(3) . . ?
C14 P1 Rh1 126.30(3) . . ?
C7 P1 Rh1 100.89(3) . . ?
C2 N1 C6 120.60(9) . . ?
C2 N1 Rh1 116.69(7) . . ?
C6 N1 Rh1 122.60(7) . . ?
C1 N2 C21 111.54(11) . . ?
C1 N2 Rh1 108.30(8) . . ?
C21 N2 Rh1 119.67(9) . . ?
C1 N2 H2N 103.1(13) . . ?
C21 N2 H2N 108.7(13) . . ?
Rh1 N2 H2N 104.0(13) . . ?
C21 N3 C1 118.4(6) . . ?
C21 N3 Rh1 126.6(5) . . ?
C1 N3 Rh1 110.5(5) . . ?
C21 N3 H3N 97.0 . . ?
C1 N3 H3N 97.0 . . ?
Rh1 N3 H3N 97.0 . . ?
N3 C1 C2 115.9(4) . . ?
N2 C1 C2 111.23(9) . . ?
N2 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N2 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N3 C1 H1C 108.3 . . ?
C2 C1 H1C 108.3 . . ?
N3 C1 H1D 108.3 . . ?
C2 C1 H1D 108.3 . . ?
H1C C1 H1D 107.4 . . ?
N1 C2 C3 120.81(11) . . ?
N1 C2 C1 115.29(10) . . ?
C3 C2 C1 123.82(10) . . ?
C4 C3 C2 118.82(11) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.18(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.69(11) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 120.85(10) . . ?
N1 C6 C7 115.90(9) . . ?
C5 C6 C7 123.20(10) . . ?
C6 C7 P1 109.37(7) . . ?
C6 C7 H7A 109.8 . . ?
P1 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 119.67(9) . . ?
C13 C8 P1 120.12(7) . . ?
C9 C8 P1 120.15(8) . . ?
C10 C9 C8 119.92(11) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.15(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.20(11) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.06(11) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 119.97(10) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 118.87(10) . . ?
C15 C14 P1 123.13(8) . . ?
C19 C14 P1 117.98(8) . . ?
C14 C15 C16 120.54(12) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.26(12) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.90(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 119.94(13) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.49(12) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
O1 C20 Rh1 178.01(12) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.6 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.3 . . ?
H21B C21 H21C 109.4 . . ?
N3 C21 H21D 109.1 . . ?
N3 C21 H21E 109.1 . . ?
H21D C21 H21E 109.6 . . ?
N3 C21 H21F 110.2 . . ?
H21D C21 H21F 109.3 . . ?
H21E C21 H21F 109.5 . . ?
F5 P2 F4 90.18(8) . . ?
F5 P2 F6 179.41(8) . . ?
F4 P2 F6 90.41(7) . . ?
F5 P2 F3 89.95(6) . . ?
F4 P2 F3 90.34(5) . . ?
F6 P2 F3 90.10(5) . . ?
F5 P2 F2 90.05(8) . . ?
F4 P2 F2 178.94(7) . . ?
F6 P2 F2 89.36(7) . . ?
F3 P2 F2 90.70(6) . . ?
F5 P2 F1 90.51(6) . . ?
F4 P2 F1 89.16(6) . . ?
F6 P2 F1 89.45(6) . . ?
F3 P2 F1 179.32(6) . . ?
F2 P2 F1 89.80(7) . . ?
C22 O2 H2O 103(2) . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 Rh1 P1 C8 -84.83(5) . . . . ?
N1 Rh1 P1 C8 92.10(4) . . . . ?
N3 Rh1 P1 C8 45.9(8) . . . . ?
N2 Rh1 P1 C8 94.67(14) . . . . ?
C20 Rh1 P1 C14 45.44(6) . . . . ?
N1 Rh1 P1 C14 -137.63(5) . . . . ?
N3 Rh1 P1 C14 176.2(8) . . . . ?
N2 Rh1 P1 C14 -135.05(14) . . . . ?
C20 Rh1 P1 C7 163.18(5) . . . . ?
N1 Rh1 P1 C7 -19.89(4) . . . . ?
N3 Rh1 P1 C7 -66.1(8) . . . . ?
N2 Rh1 P1 C7 -17.32(14) . . . . ?
N3 Rh1 N1 C2 -2.5(4) . . . . ?
N2 Rh1 N1 C2 14.69(8) . . . . ?
P1 Rh1 N1 C2 -166.13(8) . . . . ?
N3 Rh1 N1 C6 173.7(4) . . . . ?
N2 Rh1 N1 C6 -169.10(9) . . . . ?
P1 Rh1 N1 C6 10.08(8) . . . . ?
C20 Rh1 N2 C1 151.22(10) . . . . ?
N1 Rh1 N2 C1 -25.67(10) . . . . ?
N3 Rh1 N2 C1 70.7(7) . . . . ?
P1 Rh1 N2 C1 -28.3(2) . . . . ?
C20 Rh1 N2 C21 21.91(13) . . . . ?
N1 Rh1 N2 C21 -154.97(12) . . . . ?
N3 Rh1 N2 C21 -58.6(7) . . . . ?
P1 Rh1 N2 C21 -157.58(9) . . . . ?
C20 Rh1 N3 C21 -23.5(11) . . . . ?
N1 Rh1 N3 C21 160.0(11) . . . . ?
N2 Rh1 N3 C21 79.3(13) . . . . ?
P1 Rh1 N3 C21 -153.6(4) . . . . ?
C20 Rh1 N3 C1 -179.0(7) . . . . ?
N1 Rh1 N3 C1 4.4(7) . . . . ?
N2 Rh1 N3 C1 -76.2(8) . . . . ?
P1 Rh1 N3 C1 50.9(14) . . . . ?
C21 N3 C1 N2 -78.7(12) . . . . ?
Rh1 N3 C1 N2 79.1(9) . . . . ?
C21 N3 C1 C2 -163.6(7) . . . . ?
Rh1 N3 C1 C2 -5.8(9) . . . . ?
C21 N2 C1 N3 60.5(9) . . . . ?
Rh1 N2 C1 N3 -73.2(9) . . . . ?
C21 N2 C1 C2 166.54(12) . . . . ?
Rh1 N2 C1 C2 32.83(14) . . . . ?
C6 N1 C2 C3 0.53(16) . . . . ?
Rh1 N1 C2 C3 176.82(9) . . . . ?
C6 N1 C2 C1 -176.27(10) . . . . ?
Rh1 N1 C2 C1 0.02(13) . . . . ?
N3 C1 C2 N1 4.0(7) . . . . ?
N2 C1 C2 N1 -22.81(16) . . . . ?
N3 C1 C2 C3 -172.7(6) . . . . ?
N2 C1 C2 C3 160.49(12) . . . . ?
N1 C2 C3 C4 -2.13(18) . . . . ?
C1 C2 C3 C4 174.39(12) . . . . ?
C2 C3 C4 C5 1.48(19) . . . . ?
C3 C4 C5 C6 0.71(18) . . . . ?
C2 N1 C6 C5 1.75(15) . . . . ?
Rh1 N1 C6 C5 -174.31(8) . . . . ?
C2 N1 C6 C7 -175.51(9) . . . . ?
Rh1 N1 C6 C7 8.43(12) . . . . ?
C4 C5 C6 N1 -2.35(16) . . . . ?
C4 C5 C6 C7 174.71(11) . . . . ?
N1 C6 C7 P1 -26.35(11) . . . . ?
C5 C6 C7 P1 156.46(9) . . . . ?
C8 P1 C7 C6 -88.76(8) . . . . ?
C14 P1 C7 C6 162.29(7) . . . . ?
Rh1 P1 C7 C6 29.85(7) . . . . ?
C14 P1 C8 C13 -123.28(8) . . . . ?
C7 P1 C8 C13 126.92(8) . . . . ?
Rh1 P1 C8 C13 17.46(9) . . . . ?
C14 P1 C8 C9 59.46(9) . . . . ?
C7 P1 C8 C9 -50.34(9) . . . . ?
Rh1 P1 C8 C9 -159.80(8) . . . . ?
C13 C8 C9 C10 -1.72(16) . . . . ?
P1 C8 C9 C10 175.55(9) . . . . ?
C8 C9 C10 C11 1.21(19) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C11 C12 C13 -1.33(19) . . . . ?
C11 C12 C13 C8 0.81(17) . . . . ?
C9 C8 C13 C12 0.71(16) . . . . ?
P1 C8 C13 C12 -176.56(9) . . . . ?
C8 P1 C14 C15 -107.86(10) . . . . ?
C7 P1 C14 C15 2.08(11) . . . . ?
Rh1 P1 C14 C15 118.03(10) . . . . ?
C8 P1 C14 C19 70.52(11) . . . . ?
C7 P1 C14 C19 -179.54(10) . . . . ?
Rh1 P1 C14 C19 -63.60(11) . . . . ?
C19 C14 C15 C16 -0.1(2) . . . . ?
P1 C14 C15 C16 178.23(11) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C15 C14 C19 C18 0.0(2) . . . . ?
P1 C14 C19 C18 -178.46(13) . . . . ?
C1 N3 C21 N2 75.2(10) . . . . ?
Rh1 N3 C21 N2 -78.6(11) . . . . ?
C1 N2 C21 N3 -64.3(7) . . . . ?
Rh1 N2 C21 N3 63.5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O2 0.86(2) 2.11(2) 2.931(2) 157.4(18) .
O2 H2O F1 0.89(4) 2.34(4) 3.1201(18) 146(3) .
O2 H2O F2 0.89(4) 2.18(4) 3.0076(19) 154(3) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.062

#===END
