#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507951.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1507951
loop_
_publ_author_name
'Tulchinsky, Yuri'
'Iron, Mark A.'
'Botoshansky, Mark'
'Gandelman, Mark'
_publ_section_title
;
 Nitrenium ions as ligands for transition metals.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              525
_journal_page_last               531
_journal_paper_doi               10.1038/nchem.1068
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C28.25 H28 F9 N2.25 O1.25 P3 Rh0.75'
_chemical_formula_weight         760.12
_chemical_name_common            Gandelman-106(Yuri)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.627(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.783(7)
_cell_length_b                   16.309(2)
_cell_length_c                   16.080(2)
_cell_measurement_reflns_used    53456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      0.84
_cell_volume                     12780(3)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45255
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.84
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   numerical?
_exptl_absorpt_process_details
;
'SADABS V2008/1 (Bruker AXS)'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6128
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11865
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                6269
_reflns_number_total             11865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1068-s5.cif
_cod_data_source_block           Gandelman-106
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Rh1 Rh 0.0000 0.18473(5) 0.2500 0.0431(2) Uani 1 2 d S
P1 P 0.04316(4) 0.17991(13) 0.19349(14) 0.0464(5) Uani 1 1 d .
O1 O 0.0000 0.0051(6) 0.2500 0.096(4) Uani 1 2 d S
N1 N 0.0000 0.3163(5) 0.2500 0.046(2) Uani 1 2 d S
N2 N 0.02195(13) 0.3652(4) 0.2529(4) 0.0458(15) Uani 1 1 d .
C1 C 0.05645(16) 0.2841(5) 0.1836(6) 0.058(2) Uani 1 1 d .
H1A H 0.0761 0.2817 0.1775 0.070 Uiso 1 1 calc R
H1B H 0.0482 0.3092 0.1338 0.070 Uiso 1 1 calc R
C2 C 0.05066(17) 0.3354(5) 0.2564(6) 0.062(2) Uani 1 1 d .
H2A H 0.0630 0.3820 0.2584 0.074 Uiso 1 1 calc R
H2B H 0.0540 0.3036 0.3068 0.074 Uiso 1 1 calc R
C3 C 0.01433(17) 0.4462(5) 0.2525(5) 0.054(2) Uani 1 1 d .
C4 C 0.0299(2) 0.5194(5) 0.2541(6) 0.070(3) Uani 1 1 d .
H4 H 0.0490 0.5198 0.2572 0.084 Uiso 1 1 calc R
C5 C 0.0148(2) 0.5878(6) 0.2510(8) 0.094(4) Uani 1 1 d .
H5 H 0.0239 0.6380 0.2500 0.112 Uiso 1 1 calc R
C6 C 0.0000 0.0741(8) 0.2500 0.057(3) Uani 1 2 d S
C7 C 0.06903(16) 0.1316(5) 0.2629(6) 0.055(2) Uani 1 1 d .
C8 C 0.0652(2) 0.1385(6) 0.3477(7) 0.076(3) Uani 1 1 d .
H8 H 0.0493 0.1629 0.3664 0.092 Uiso 1 1 calc R
C9 C 0.0852(3) 0.1085(7) 0.4049(8) 0.096(4) Uani 1 1 d .
H9 H 0.0829 0.1145 0.4617 0.115 Uiso 1 1 calc R
C10 C 0.1077(3) 0.0710(8) 0.3784(11) 0.105(5) Uani 1 1 d .
H10 H 0.1212 0.0522 0.4162 0.126 Uiso 1 1 calc R
C11 C 0.1101(3) 0.0615(9) 0.2990(13) 0.119(5) Uani 1 1 d .
H11 H 0.1254 0.0334 0.2820 0.143 Uiso 1 1 calc R
C12 C 0.0918(2) 0.0898(7) 0.2380(9) 0.092(4) Uani 1 1 d .
H12 H 0.0946 0.0810 0.1819 0.111 Uiso 1 1 calc R
C13 C 0.04569(17) 0.1365(5) 0.0897(6) 0.055(2) Uani 1 1 d .
C14 C 0.0702(2) 0.1413(7) 0.0481(7) 0.083(3) Uani 1 1 d .
H14 H 0.0858 0.1639 0.0748 0.100 Uiso 1 1 calc R
C15 C 0.0714(3) 0.1119(8) -0.0345(9) 0.107(4) Uani 1 1 d .
H15 H 0.0874 0.1175 -0.0634 0.129 Uiso 1 1 calc R
C16 C 0.0482(4) 0.0744(9) -0.0723(9) 0.120(5) Uani 1 1 d .
H16 H 0.0488 0.0491 -0.1239 0.145 Uiso 1 1 calc R
C17 C 0.0242(3) 0.0766(8) -0.0295(9) 0.106(4) Uani 1 1 d .
H17 H 0.0081 0.0577 -0.0565 0.127 Uiso 1 1 calc R
C18 C 0.0228(2) 0.1054(7) 0.0510(7) 0.081(3) Uani 1 1 d .
H18 H 0.0064 0.1034 0.0782 0.097 Uiso 1 1 calc R
Rh1A Rh 0.179382(11) 0.56292(3) 0.01265(4) 0.03602(18) Uani 1 1 d .
P1A P 0.15984(4) 0.69239(12) -0.00404(12) 0.0369(4) Uani 1 1 d .
P2A P 0.20157(4) 0.43774(12) 0.02893(12) 0.0393(4) Uani 1 1 d .
O1A O 0.23323(13) 0.6424(5) 0.0264(6) 0.109(3) Uani 1 1 d .
N3A N 0.13452(11) 0.4260(3) -0.0238(4) 0.0380(14) Uani 1 1 d .
N1A N 0.13987(11) 0.5037(3) 0.0002(3) 0.0352(13) Uani 1 1 d .
N2A N 0.11569(11) 0.5362(4) 0.0156(4) 0.0378(14) Uani 1 1 d .
C1A C 0.12280(14) 0.6826(5) -0.0196(5) 0.0417(17) Uani 1 1 d .
H1A1 H 0.1142 0.7355 -0.0119 0.050 Uiso 1 1 calc R
H1A2 H 0.1183 0.6641 -0.0759 0.050 Uiso 1 1 calc R
C2A C 0.11204(14) 0.6203(4) 0.0435(5) 0.0453(19) Uani 1 1 d .
H2A1 H 0.0927 0.6304 0.0509 0.054 Uiso 1 1 calc R
H2A2 H 0.1218 0.6279 0.0969 0.054 Uiso 1 1 calc R
C3A C 0.09491(14) 0.4814(5) 0.0001(5) 0.0417(18) Uani 1 1 d .
C4A C 0.06628(16) 0.4870(6) 0.0059(6) 0.062(2) Uani 1 1 d .
H4A H 0.0577 0.5335 0.0260 0.074 Uiso 1 1 calc R
C5A C 0.05220(18) 0.4197(6) -0.0201(8) 0.079(3) Uani 1 1 d .
H5A H 0.0331 0.4213 -0.0204 0.094 Uiso 1 1 calc R
C6A C 0.0646(2) 0.3482(7) -0.0463(7) 0.079(3) Uani 1 1 d .
H6A H 0.0535 0.3044 -0.0632 0.095 Uiso 1 1 calc R
C7A C 0.09221(18) 0.3392(5) -0.0485(6) 0.062(2) Uani 1 1 d .
H7A H 0.1006 0.2905 -0.0637 0.074 Uiso 1 1 calc R
C8A C 0.10717(16) 0.4114(5) -0.0254(5) 0.0455(19) Uani 1 1 d .
C9A C 0.15605(15) 0.3670(5) -0.0432(5) 0.050(2) Uani 1 1 d .
H9A1 H 0.1660 0.3867 -0.0901 0.060 Uiso 1 1 calc R
H9A2 H 0.1478 0.3147 -0.0582 0.060 Uiso 1 1 calc R
C10A C 0.17586(17) 0.3562(5) 0.0324(6) 0.055(2) Uani 1 1 d .
H10A H 0.1846 0.3029 0.0307 0.066 Uiso 1 1 calc R
H10B H 0.1660 0.3600 0.0833 0.066 Uiso 1 1 calc R
C11A C 0.16360(14) 0.7564(5) 0.0880(5) 0.0410(17) Uani 1 1 d .
C12A C 0.15742(18) 0.8406(5) 0.0850(5) 0.053(2) Uani 1 1 d .
H12A H 0.1527 0.8659 0.0345 0.064 Uiso 1 1 calc R
C13A C 0.1584(2) 0.8852(6) 0.1579(7) 0.076(3) Uani 1 1 d .
H13A H 0.1545 0.9410 0.1557 0.091 Uiso 1 1 calc R
C14A C 0.1649(2) 0.8511(7) 0.2316(6) 0.071(3) Uani 1 1 d .
H14A H 0.1657 0.8833 0.2794 0.086 Uiso 1 1 calc R
C15A C 0.1707(2) 0.7677(7) 0.2375(6) 0.075(3) Uani 1 1 d .
H15A H 0.1746 0.7431 0.2889 0.090 Uiso 1 1 calc R
C16A C 0.17036(18) 0.7220(5) 0.1646(5) 0.056(2) Uani 1 1 d .
H16A H 0.1749 0.6666 0.1675 0.067 Uiso 1 1 calc R
C17A C 0.17096(16) 0.7561(5) -0.0893(5) 0.0452(19) Uani 1 1 d .
C18A C 0.1944(2) 0.8053(6) -0.0798(6) 0.070(3) Uani 1 1 d .
H18A H 0.2047 0.8049 -0.0297 0.084 Uiso 1 1 calc R
C19A C 0.2021(2) 0.8527(7) -0.1422(8) 0.096(4) Uani 1 1 d .
H19A H 0.2166 0.8889 -0.1330 0.115 Uiso 1 1 calc R
C20A C 0.1890(3) 0.8496(7) -0.2205(7) 0.085(3) Uani 1 1 d .
H20A H 0.1950 0.8815 -0.2640 0.102 Uiso 1 1 calc R
C21A C 0.1671(2) 0.7987(7) -0.2321(6) 0.074(3) Uani 1 1 d .
H21A H 0.1582 0.7953 -0.2843 0.089 Uiso 1 1 calc R
C22A C 0.1580(2) 0.7517(6) -0.1673(6) 0.068(3) Uani 1 1 d .
H22A H 0.1431 0.7169 -0.1764 0.082 Uiso 1 1 calc R
C23A C 0.21976(15) 0.4078(5) -0.0611(5) 0.0433(18) Uani 1 1 d .
C24A C 0.21353(18) 0.4448(5) -0.1388(6) 0.058(2) Uani 1 1 d .
H24A H 0.2026 0.4914 -0.1415 0.069 Uiso 1 1 calc R
C25A C 0.2233(2) 0.4133(6) -0.2101(6) 0.070(3) Uani 1 1 d .
H25A H 0.2183 0.4364 -0.2614 0.084 Uiso 1 1 calc R
C26A C 0.2405(2) 0.3478(7) -0.2054(7) 0.080(3) Uani 1 1 d .
H26A H 0.2472 0.3270 -0.2543 0.096 Uiso 1 1 calc R
C27A C 0.2480(2) 0.3124(7) -0.1341(7) 0.094(4) Uani 1 1 d .
H27A H 0.2598 0.2675 -0.1331 0.112 Uiso 1 1 calc R
C28A C 0.2382(2) 0.3432(6) -0.0602(7) 0.085(3) Uani 1 1 d .
H28A H 0.2441 0.3201 -0.0096 0.103 Uiso 1 1 calc R
C29A C 0.22425(16) 0.4191(4) 0.1200(5) 0.0448(19) Uani 1 1 d .
C30A C 0.2138(2) 0.3858(5) 0.1917(5) 0.060(2) Uani 1 1 d .
H30A H 0.1952 0.3731 0.1933 0.072 Uiso 1 1 calc R
C31A C 0.2318(3) 0.3715(6) 0.2625(6) 0.078(3) Uani 1 1 d .
H31A H 0.2253 0.3482 0.3106 0.093 Uiso 1 1 calc R
C32A C 0.2590(3) 0.3930(8) 0.2582(9) 0.100(4) Uani 1 1 d .
H32A H 0.2709 0.3850 0.3044 0.119 Uiso 1 1 calc R
C33A C 0.2691(2) 0.4269(7) 0.1853(8) 0.085(3) Uani 1 1 d .
H33A H 0.2876 0.4400 0.1832 0.102 Uiso 1 1 calc R
C34A C 0.25209(17) 0.4405(6) 0.1183(6) 0.067(3) Uani 1 1 d .
H34A H 0.2588 0.4642 0.0707 0.080 Uiso 1 1 calc R
C35A C 0.21283(17) 0.6119(5) 0.0209(7) 0.068(3) Uani 1 1 d .
P3 P 0.12428(5) 0.47493(16) 0.25057(13) 0.0563(6) Uani 1 1 d .
P4 P 0.02317(5) 0.30970(19) 0.50582(19) 0.0726(7) Uani 1 1 d .
P5 P 0.16048(8) 0.11302(18) 1.00100(19) 0.0873(10) Uani 1 1 d .
F1 F 0.1273(2) 0.5658(4) 0.2820(6) 0.152(4) Uani 1 1 d .
F2 F 0.09943(11) 0.5007(5) 0.1901(4) 0.101(2) Uani 1 1 d .
F3 F 0.1209(2) 0.3860(5) 0.2206(8) 0.183(5) Uani 1 1 d .
F4 F 0.14941(13) 0.4507(4) 0.3123(4) 0.098(2) Uani 1 1 d .
F5 F 0.1002(5) 0.4753(19) 0.3194(14) 0.098(8) Uani 0.50 1 d P
F6 F 0.1447(7) 0.5114(18) 0.1853(19) 0.103(10) Uani 0.50 1 d P
F7 F 0.0155(4) 0.4015(10) 0.4984(16) 0.099(9) Uani 0.50 1 d P
F8 F -0.0001(7) 0.302(2) 0.443(2) 0.173(15) Uani 0.50 1 d P
F5A F 0.1067(4) 0.4415(18) 0.3220(18) 0.108(11) Uani 0.50 1 d P
F6A F 0.1428(7) 0.473(2) 0.1809(17) 0.134(14) Uani 0.50 1 d P
F7A F 0.0144(5) 0.4004(19) 0.528(2) 0.162(14) Uani 0.50 1 d P
F8A F 0.0073(7) 0.2838(19) 0.4229(16) 0.177(18) Uani 0.50 1 d P
F9 F 0.03239(17) 0.2170(5) 0.5102(7) 0.148(3) Uani 1 1 d .
F10 F 0.04380(14) 0.3293(5) 0.5815(4) 0.118(2) Uani 1 1 d .
F11 F -0.00015(13) 0.2888(4) 0.5638(5) 0.115(2) Uani 1 1 d .
F12 F 0.04830(15) 0.3326(5) 0.4480(5) 0.126(3) Uani 1 1 d .
F13 F 0.13931(19) 0.0563(5) 1.0407(6) 0.144(3) Uani 1 1 d .
F14 F 0.1466(2) 0.1867(5) 1.0461(7) 0.175(5) Uani 1 1 d .
F15 F 0.1813(2) 0.1689(5) 0.9550(5) 0.156(4) Uani 1 1 d .
F16 F 0.1703(3) 0.0438(5) 0.9472(8) 0.212(6) Uani 1 1 d .
F17 F 0.1783(3) 0.1035(13) 1.0721(7) 0.296(10) Uani 1 1 d .
F18 F 0.1389(2) 0.1395(10) 0.9330(7) 0.223(6) Uani 1 1 d .
O2 O 0.0583(4) 0.1143(12) 0.6970(13) 0.278(10) Uani 1 1 d D
C37 C 0.0628(4) 0.2305(13) 0.7693(11) 0.195(5) Uani 1 1 d D
H37A H 0.0580 0.2880 0.7639 0.234 Uiso 1 1 calc R
H37B H 0.0653 0.2186 0.8283 0.234 Uiso 1 1 calc R
C38 C 0.0865(4) 0.2180(14) 0.7334(12) 0.195(5) Uani 1 1 d D
H38A H 0.0996 0.1952 0.7742 0.234 Uiso 1 1 calc R
H38B H 0.0936 0.2703 0.7154 0.234 Uiso 1 1 calc R
C36 C 0.0413(4) 0.1850(14) 0.7379(13) 0.195(5) Uani 1 1 d D
H36A H 0.0301 0.2151 0.6969 0.234 Uiso 1 1 calc R
H36B H 0.0299 0.1645 0.7812 0.234 Uiso 1 1 calc R
C39 C 0.0842(4) 0.1647(14) 0.6643(12) 0.195(5) Uani 1 1 d D
H39A H 0.1003 0.1305 0.6590 0.234 Uiso 1 1 calc R
H39B H 0.0799 0.1934 0.6124 0.234 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 Rh1 N1 180.000(1) . .
C6 Rh1 P1 88.07(6) . .
N1 Rh1 P1 91.93(6) . .
C6 Rh1 P1 88.07(6) . 2
N1 Rh1 P1 91.93(6) . 2
P1 Rh1 P1 176.14(11) . 2
C7 P1 C13 108.6(4) . .
C7 P1 C1 102.5(4) . .
C13 P1 C1 104.0(4) . .
C7 P1 Rh1 112.8(3) . .
C13 P1 Rh1 118.0(3) . .
C1 P1 Rh1 109.4(3) . .
N2 N1 N2 106.6(8) 2 .
N2 N1 Rh1 126.7(4) 2 .
N2 N1 Rh1 126.7(4) . .
N1 N2 C3 111.0(6) . .
N1 N2 C2 124.1(6) . .
C3 N2 C2 124.9(7) . .
C2 C1 P1 112.1(6) . .
C2 C1 H1A 109.2 . .
P1 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
P1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C1 C2 N2 111.8(7) . .
C1 C2 H2A 109.3 . .
N2 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
N2 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C3 C3 105.7(4) . 2
N2 C3 C4 131.9(8) . .
C3 C3 C4 122.4(5) 2 .
C5 C4 C3 114.3(9) . .
C5 C4 H4 122.8 . .
C3 C4 H4 122.8 . .
C4 C5 C5 123.2(6) . 2
C4 C5 H5 118.4 . .
C5 C5 H5 118.4 2 .
O1 C6 Rh1 180.0 . .
C12 C7 C8 118.2(9) . .
C12 C7 P1 125.4(9) . .
C8 C7 P1 116.4(7) . .
C7 C8 C9 119.7(11) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 120.4(13) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 118.7(12) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 125.2(14) . .
C10 C11 H11 117.4 . .
C12 C11 H11 117.4 . .
C11 C12 C7 117.7(13) . .
C11 C12 H12 121.2 . .
C7 C12 H12 121.2 . .
C18 C13 C14 120.5(9) . .
C18 C13 P1 118.6(7) . .
C14 C13 P1 120.7(7) . .
C13 C14 C15 120.2(11) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 119.0(12) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C15 117.4(13) . .
C17 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
C18 C17 C16 123.5(13) . .
C18 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C13 C18 C17 119.0(11) . .
C13 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C35A Rh1A N1A 178.7(4) . .
C35A Rh1A P2A 88.0(3) . .
N1A Rh1A P2A 91.53(15) . .
C35A Rh1A P1A 88.4(3) . .
N1A Rh1A P1A 92.06(15) . .
P2A Rh1A P1A 176.38(7) . .
C11A P1A C17A 105.3(3) . .
C11A P1A C1A 103.0(4) . .
C17A P1A C1A 106.0(3) . .
C11A P1A Rh1A 113.7(2) . .
C17A P1A Rh1A 118.0(3) . .
C1A P1A Rh1A 109.6(2) . .
C23A P2A C29A 107.3(4) . .
C23A P2A C10A 101.0(4) . .
C29A P2A C10A 104.3(4) . .
C23A P2A Rh1A 113.1(3) . .
C29A P2A Rh1A 120.1(2) . .
C10A P2A Rh1A 109.0(3) . .
N1A N3A C8A 110.4(6) . .
N1A N3A C9A 123.1(6) . .
C8A N3A C9A 126.5(6) . .
N2A N1A N3A 105.5(5) . .
N2A N1A Rh1A 127.0(4) . .
N3A N1A Rh1A 127.5(4) . .
N1A N2A C3A 111.3(6) . .
N1A N2A C2A 123.8(6) . .
C3A N2A C2A 124.9(6) . .
C2A C1A P1A 109.4(5) . .
C2A C1A H1A1 109.8 . .
P1A C1A H1A1 109.8 . .
C2A C1A H1A2 109.8 . .
P1A C1A H1A2 109.8 . .
H1A1 C1A H1A2 108.2 . .
C1A C2A N2A 111.5(6) . .
C1A C2A H2A1 109.3 . .
N2A C2A H2A1 109.3 . .
C1A C2A H2A2 109.3 . .
N2A C2A H2A2 109.3 . .
H2A1 C2A H2A2 108.0 . .
C8A C3A N2A 105.7(6) . .
C8A C3A C4A 121.8(8) . .
N2A C3A C4A 132.5(8) . .
C5A C4A C3A 114.7(9) . .
C5A C4A H4A 122.6 . .
C3A C4A H4A 122.6 . .
C4A C5A C6A 123.7(8) . .
C4A C5A H5A 118.2 . .
C6A C5A H5A 118.2 . .
C7A C6A C5A 123.1(9) . .
C7A C6A H6A 118.5 . .
C5A C6A H6A 118.5 . .
C6A C7A C8A 113.6(9) . .
C6A C7A H7A 123.2 . .
C8A C7A H7A 123.2 . .
N3A C8A C3A 107.1(6) . .
N3A C8A C7A 129.9(8) . .
C3A C8A C7A 123.0(7) . .
N3A C9A C10A 109.9(6) . .
N3A C9A H9A1 109.7 . .
C10A C9A H9A1 109.7 . .
N3A C9A H9A2 109.7 . .
C10A C9A H9A2 109.7 . .
H9A1 C9A H9A2 108.2 . .
C9A C10A P2A 107.5(5) . .
C9A C10A H10A 110.2 . .
P2A C10A H10A 110.2 . .
C9A C10A H10B 110.2 . .
P2A C10A H10B 110.2 . .
H10A C10A H10B 108.5 . .
C16A C11A C12A 118.0(7) . .
C16A C11A P1A 120.4(6) . .
C12A C11A P1A 121.3(6) . .
C13A C12A C11A 119.1(8) . .
C13A C12A H12A 120.5 . .
C11A C12A H12A 120.5 . .
C14A C13A C12A 122.2(9) . .
C14A C13A H13A 118.9 . .
C12A C13A H13A 118.9 . .
C13A C14A C15A 120.5(9) . .
C13A C14A H14A 119.8 . .
C15A C14A H14A 119.8 . .
C16A C15A C14A 118.2(9) . .
C16A C15A H15A 120.9 . .
C14A C15A H15A 120.9 . .
C11A C16A C15A 121.9(8) . .
C11A C16A H16A 119.0 . .
C15A C16A H16A 119.0 . .
C22A C17A C18A 117.8(8) . .
C22A C17A P1A 121.0(6) . .
C18A C17A P1A 121.0(6) . .
C19A C18A C17A 120.4(9) . .
C19A C18A H18A 119.8 . .
C17A C18A H18A 119.8 . .
C18A C19A C20A 122.0(10) . .
C18A C19A H19A 119.0 . .
C20A C19A H19A 119.0 . .
C21A C20A C19A 118.2(10) . .
C21A C20A H20A 120.9 . .
C19A C20A H20A 120.9 . .
C20A C21A C22A 120.9(10) . .
C20A C21A H21A 119.5 . .
C22A C21A H21A 119.5 . .
C21A C22A C17A 120.4(9) . .
C21A C22A H22A 119.8 . .
C17A C22A H22A 119.8 . .
C28A C23A C24A 116.6(8) . .
C28A C23A P2A 122.8(7) . .
C24A C23A P2A 120.2(6) . .
C25A C24A C23A 121.1(8) . .
C25A C24A H24A 119.5 . .
C23A C24A H24A 119.5 . .
C24A C25A C26A 119.2(10) . .
C24A C25A H25A 120.4 . .
C26A C25A H25A 120.4 . .
C27A C26A C25A 122.6(10) . .
C27A C26A H26A 118.7 . .
C25A C26A H26A 118.7 . .
C26A C27A C28A 119.3(9) . .
C26A C27A H27A 120.3 . .
C28A C27A H27A 120.3 . .
C23A C28A C27A 120.9(9) . .
C23A C28A H28A 119.5 . .
C27A C28A H28A 119.5 . .
C30A C29A C34A 120.4(8) . .
C30A C29A P2A 119.9(6) . .
C34A C29A P2A 119.7(7) . .
C29A C30A C31A 119.3(9) . .
C29A C30A H30A 120.3 . .
C31A C30A H30A 120.3 . .
C32A C31A C30A 118.5(11) . .
C32A C31A H31A 120.7 . .
C30A C31A H31A 120.7 . .
C31A C32A C33A 121.1(10) . .
C31A C32A H32A 119.4 . .
C33A C32A H32A 119.4 . .
C34A C33A C32A 120.3(10) . .
C34A C33A H33A 119.8 . .
C32A C33A H33A 119.8 . .
C33A C34A C29A 120.3(10) . .
C33A C34A H34A 119.8 . .
C29A C34A H34A 119.8 . .
O1A C35A Rh1A 179.3(11) . .
F6A P3 F3 78.8(15) . .
F6A P3 F5A 158.4(18) . .
F3 P3 F5A 81.1(13) . .
F6A P3 F1 102.1(14) . .
F3 P3 F1 179.1(8) . .
F5A P3 F1 98.1(13) . .
F6A P3 F2 91.0(14) . .
F3 P3 F2 89.4(4) . .
F5A P3 F2 96.6(8) . .
F1 P3 F2 90.3(4) . .
F6A P3 F4 89.2(14) . .
F3 P3 F4 91.7(4) . .
F5A P3 F4 83.5(8) . .
F1 P3 F4 88.6(4) . .
F2 P3 F4 178.9(4) . .
F6A P3 F6 23(2) . .
F3 P3 F6 102.0(12) . .
F5A P3 F6 173.7(16) . .
F1 P3 F6 78.9(13) . .
F2 P3 F6 88.9(12) . .
F4 P3 F6 90.9(12) . .
F6A P3 F5 172.6(17) . .
F3 P3 F5 98.3(13) . .
F5A P3 F5 22.7(15) . .
F1 P3 F5 80.8(12) . .
F2 P3 F5 82.1(8) . .
F4 P3 F5 97.7(8) . .
F6 P3 F5 157.7(16) . .
F8 P4 F11 80.5(15) . .
F8 P4 F7 81.4(15) . .
F11 P4 F7 94.4(9) . .
F8 P4 F8A 22(2) . .
F11 P4 F8A 96.1(10) . .
F7 P4 F8A 95.0(16) . .
F8 P4 F10 168.6(14) . .
F11 P4 F10 92.4(4) . .
F7 P4 F10 90.4(9) . .
F8A P4 F10 169.6(15) . .
F8 P4 F9 99.2(13) . .
F11 P4 F9 88.7(5) . .
F7 P4 F9 176.8(9) . .
F8A P4 F9 84.7(13) . .
F10 P4 F9 89.4(5) . .
F8 P4 F7A 91.3(17) . .
F11 P4 F7A 81.5(10) . .
F7 P4 F7A 17.8(18) . .
F8A P4 F7A 108.4(19) . .
F10 P4 F7A 78.7(12) . .
F9 P4 F7A 164.3(13) . .
F8 P4 F12 101.5(15) . .
F11 P4 F12 177.9(4) . .
F7 P4 F12 85.4(9) . .
F8A P4 F12 86.0(10) . .
F10 P4 F12 85.6(4) . .
F9 P4 F12 91.4(5) . .
F7A P4 F12 97.8(10) . .
F17 P5 F16 100.5(11) . .
F17 P5 F18 168.0(11) . .
F16 P5 F18 91.5(8) . .
F17 P5 F13 89.9(7) . .
F16 P5 F13 91.4(5) . .
F18 P5 F13 90.8(6) . .
F17 P5 F14 88.4(9) . .
F16 P5 F14 171.0(8) . .
F18 P5 F14 79.6(7) . .
F13 P5 F14 87.6(5) . .
F17 P5 F15 93.2(7) . .
F16 P5 F15 86.3(5) . .
F18 P5 F15 86.5(6) . .
F13 P5 F15 176.4(5) . .
F14 P5 F15 94.3(5) . .
F5A F5 P3 71(4) . .
F6A F6 P3 67(4) . .
F8A F8 P4 86(5) . .
F5 F5A P3 86(4) . .
F6 F6A P3 89(5) . .
F8 F8A P4 72(5) . .
C36 O2 C39 101.4(17) . .
C38 C37 C36 115.1(13) . .
C38 C37 H37A 108.5 . .
C36 C37 H37A 108.5 . .
C38 C37 H37B 108.5 . .
C36 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C37 C38 C39 113.3(13) . .
C37 C38 H38A 108.9 . .
C39 C38 H38A 108.9 . .
C37 C38 H38B 108.9 . .
C39 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
C37 C36 O2 98.2(15) . .
C37 C36 H36A 112.1 . .
O2 C36 H36A 112.1 . .
C37 C36 H36B 112.1 . .
O2 C36 H36B 112.1 . .
H36A C36 H36B 109.8 . .
C38 C39 O2 95.3(14) . .
C38 C39 H39A 112.7 . .
O2 C39 H39A 112.7 . .
C38 C39 H39B 112.7 . .
O2 C39 H39B 112.7 . .
H39A C39 H39B 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C6 1.804(13) .
Rh1 N1 2.146(9) .
Rh1 P1 2.332(2) .
Rh1 P1 2.332(2) 2
P1 C7 1.824(9) .
P1 C13 1.822(9) .
P1 C1 1.828(8) .
O1 C6 1.126(14) .
N1 N2 1.334(8) 2
N1 N2 1.334(8) .
N2 C3 1.372(10) .
N2 C2 1.482(10) .
C1 C2 1.476(12) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 1.397(16) 2
C3 C4 1.414(12) .
C4 C5 1.335(14) .
C4 H4 0.9300 .
C5 C5 1.45(2) 2
C5 H5 0.9300 .
C7 C12 1.377(13) .
C7 C8 1.390(13) .
C8 C9 1.399(14) .
C8 H8 0.9300 .
C9 C10 1.342(18) .
C9 H9 0.9300 .
C10 C11 1.30(2) .
C10 H10 0.9300 .
C11 C12 1.377(18) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.350(13) .
C13 C14 1.400(13) .
C14 C15 1.416(16) .
C14 H14 0.9300 .
C15 C16 1.403(18) .
C15 H15 0.9300 .
C16 C17 1.384(19) .
C16 H16 0.9300 .
C17 C18 1.383(16) .
C17 H17 0.9300 .
C18 H18 0.9300 .
Rh1A C35A 1.816(8) .
Rh1A N1A 2.157(5) .
Rh1A P2A 2.320(2) .
Rh1A P1A 2.3273(19) .
P1A C11A 1.814(8) .
P1A C17A 1.822(8) .
P1A C1A 1.820(7) .
P2A C23A 1.799(8) .
P2A C29A 1.820(8) .
P2A C10A 1.831(8) .
O1A C35A 1.113(9) .
N3A N1A 1.347(8) .
N3A C8A 1.354(9) .
N3A C9A 1.468(9) .
N1A N2A 1.327(7) .
N2A C3A 1.366(9) .
N2A C2A 1.457(9) .
C1A C2A 1.544(10) .
C1A H1A1 0.9700 .
C1A H1A2 0.9700 .
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
C3A C8A 1.361(11) .
C3A C4A 1.407(10) .
C4A C5A 1.351(13) .
C4A H4A 0.9300 .
C5A C6A 1.388(14) .
C5A H5A 0.9300 .
C6A C7A 1.357(13) .
C6A H6A 0.9300 .
C7A C8A 1.427(11) .
C7A H7A 0.9300 .
C9A C10A 1.527(11) .
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C11A C16A 1.378(11) .
C11A C12A 1.408(11) .
C12A C13A 1.379(12) .
C12A H12A 0.9300 .
C13A C14A 1.334(14) .
C13A H13A 0.9300 .
C14A C15A 1.391(14) .
C14A H14A 0.9300 .
C15A C16A 1.388(12) .
C15A H15A 0.9300 .
C16A H16A 0.9300 .
C17A C22A 1.380(11) .
C17A C18A 1.401(12) .
C18A C19A 1.333(13) .
C18A H18A 0.9300 .
C19A C20A 1.387(15) .
C19A H19A 0.9300 .
C20A C21A 1.355(14) .
C20A H20A 0.9300 .
C21A C22A 1.383(13) .
C21A H21A 0.9300 .
C22A H22A 0.9300 .
C23A C28A 1.384(11) .
C23A C24A 1.408(11) .
C24A C25A 1.362(12) .
C24A H24A 0.9300 .
C25A C26A 1.359(14) .
C25A H25A 0.9300 .
C26A C27A 1.320(14) .
C26A H26A 0.9300 .
C27A C28A 1.395(13) .
C27A H27A 0.9300 .
C28A H28A 0.9300 .
C29A C30A 1.392(12) .
C29A C34A 1.404(11) .
C30A C31A 1.426(13) .
C30A H30A 0.9300 .
C31A C32A 1.380(16) .
C31A H31A 0.9300 .
C32A C33A 1.405(17) .
C32A H32A 0.9300 .
C33A C34A 1.348(13) .
C33A H33A 0.9300 .
C34A H34A 0.9300 .
P3 F6A 1.47(2) .
P3 F3 1.535(8) .
P3 F5A 1.56(2) .
P3 F1 1.570(7) .
P3 F2 1.576(5) .
P3 F4 1.592(6) .
P3 F6 1.60(3) .
P3 F5 1.65(2) .
P4 F8 1.49(3) .
P4 F11 1.542(7) .
P4 F7 1.547(15) .
P4 F8A 1.57(3) .
P4 F10 1.575(7) .
P4 F9 1.578(8) .
P4 F7A 1.59(3) .
P4 F12 1.616(7) .
P5 F17 1.414(9) .
P5 F16 1.512(9) .
P5 F18 1.544(10) .
P5 F13 1.546(8) .
P5 F14 1.572(10) .
P5 F15 1.576(8) .
F5 F5A 0.64(4) .
F6 F6A 0.63(5) .
F8 F8A 0.58(6) .
O2 C36 1.58(2) .
O2 C39 1.61(2) .
C37 C38 1.333(17) .
C37 C36 1.361(17) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.412(18) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
