#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014394.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_7014394
loop_
_publ_author_name
'Riederer, Stephanie K. U.'
'Bechlars, Bettina'
'Herrmann, Wolfgang A.'
'Kühn, Fritz E'
_publ_section_title
;
 Chiral N-heterocyclic biscarbenes based on 1,2,4-triazole as ligands
 for metal-catalyzed asymmetric synthesis.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              41
_journal_page_last               43
_journal_paper_doi               10.1039/c0dt00724b
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H30 N6 Rh1, F6 P1'
_chemical_formula_sum            'C20 H30 F6 N6 P Rh'
_chemical_formula_weight         602.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             26-Mai-10
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
15-Sep-10 Updated by the Author B.B.
Text writing by B.B.
Checkcif OK
;
_cell_angle_alpha                111.530(3)
_cell_angle_beta                 90.034(3)
_cell_angle_gamma                99.352(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8816(11)
_cell_length_b                   10.9635(12)
_cell_length_c                   11.8619(10)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1.85
_cell_volume                     1177.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                6818
_reflns_number_total             7295
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0DT00724B.TXT
_cod_data_source_block           4Me
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C20 H30 F6 N6 P1 Rh1'
_cod_database_code               7014394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 -0.28263(3) 0.64292(3) 0.94140(2) 0.01804(11) Uani 1 1 d . . .
N1 N -0.4902(4) 0.8105(5) 0.9100(4) 0.0209(10) Uani 1 1 d . . .
N2 N -0.5745(5) 0.6052(6) 0.8295(5) 0.0236(12) Uani 1 1 d . . .
N3 N -0.6751(4) 0.6702(5) 0.8098(4) 0.0280(12) Uani 1 1 d . . .
N4 N -0.3326(5) 0.8798(6) 1.1409(5) 0.0205(11) Uani 1 1 d . . .
N5 N -0.3811(5) 0.7243(6) 1.2086(5) 0.0242(13) Uani 1 1 d . . .
N6 N -0.4098(6) 0.8378(7) 1.2997(5) 0.0317(14) Uani 1 1 d . . .
C1 C -0.2538(7) 0.5017(7) 0.7578(6) 0.0312(16) Uani 1 1 d . . .
H1 H -0.3500 0.4825 0.7379 0.037 Uiso 1 1 calc R . .
C2 C -0.1877(6) 0.6247(6) 0.7695(5) 0.0267(14) Uani 1 1 d . . .
H2 H -0.2427 0.6853 0.7625 0.032 Uiso 1 1 calc R . .
C3 C -0.0337(6) 0.6744(6) 0.7930(6) 0.0344(15) Uani 1 1 d . . .
H3A H 0.0142 0.5979 0.7552 0.041 Uiso 1 1 calc R . .
H3B H -0.0069 0.7381 0.7523 0.041 Uiso 1 1 calc R . .
C4 C 0.0153(6) 0.7414(7) 0.9255(6) 0.0309(15) Uani 1 1 d . . .
H4A H 0.0116 0.8375 0.9516 0.037 Uiso 1 1 calc R . .
H4B H 0.1127 0.7330 0.9340 0.037 Uiso 1 1 calc R . .
C5 C -0.0653(6) 0.6873(8) 1.0108(7) 0.0261(16) Uani 1 1 d . . .
H5 H -0.0846 0.7497 1.0865 0.031 Uiso 1 1 calc R . .
C6 C -0.1125(7) 0.5545(8) 0.9869(6) 0.0289(17) Uani 1 1 d . . .
H6 H -0.1701 0.5320 1.0429 0.035 Uiso 1 1 calc R . .
C7 C -0.0787(7) 0.4428(7) 0.8775(6) 0.0388(17) Uani 1 1 d . . .
H7A H -0.0667 0.3674 0.9014 0.047 Uiso 1 1 calc R . .
H7B H 0.0095 0.4734 0.8486 0.047 Uiso 1 1 calc R . .
C8 C -0.1909(6) 0.3939(6) 0.7729(6) 0.0426(15) Uani 1 1 d . . .
H8B H -0.1503 0.3463 0.6962 0.051 Uiso 1 1 calc R . .
H8A H -0.2642 0.3293 0.7875 0.051 Uiso 1 1 calc R . .
C9 C -0.4594(7) 0.6870(7) 0.8899(6) 0.0182(15) Uani 1 1 d . . .
C10 C -0.6193(5) 0.7924(6) 0.8587(5) 0.0248(13) Uani 1 1 d . . .
H10 H -0.6630 0.8636 0.8594 0.030 Uiso 1 1 calc R . .
C11 C -0.3350(6) 0.7480(8) 1.1119(6) 0.0231(16) Uani 1 1 d . . .
C12 C -0.3783(6) 0.9308(7) 1.2551(5) 0.0274(15) Uani 1 1 d . . .
H12 H -0.3861 1.0215 1.2963 0.033 Uiso 1 1 calc R . .
C13 C -0.6087(6) 0.4606(6) 0.7966(6) 0.0338(15) Uani 1 1 d . . .
H13A H -0.5308 0.4287 0.8210 0.051 Uiso 1 1 calc R . .
H13B H -0.6286 0.4170 0.7086 0.051 Uiso 1 1 calc R . .
H13C H -0.6895 0.4396 0.8384 0.051 Uiso 1 1 calc R . .
C14 C -0.3989(7) 0.6018(8) 1.2301(7) 0.0354(16) Uani 1 1 d . . .
H14A H -0.3176 0.6002 1.2766 0.053 Uiso 1 1 calc R . .
H14C H -0.4110 0.5262 1.1523 0.053 Uiso 1 1 calc R . .
H14B H -0.4803 0.5957 1.2762 0.053 Uiso 1 1 calc R . .
C15 C -0.4076(5) 0.9440(5) 0.9736(4) 0.0221(10) Uani 1 1 d . . .
H15 H -0.4698 1.0020 1.0253 0.027 Uiso 1 1 calc R . .
C16 C -0.2892(5) 0.9459(5) 1.0557(5) 0.0245(13) Uani 1 1 d . . .
H16 H -0.2238 0.8939 1.0021 0.029 Uiso 1 1 calc R . .
C17 C -0.2118(6) 1.0872(6) 1.1193(6) 0.0344(16) Uani 1 1 d . . .
H17A H -0.1340 1.0866 1.1716 0.041 Uiso 1 1 calc R . .
H17B H -0.2740 1.1428 1.1719 0.041 Uiso 1 1 calc R . .
C18 C -0.1575(7) 1.1473(8) 1.0273(7) 0.0391(18) Uani 1 1 d . . .
H18A H -0.1114 1.2407 1.0705 0.047 Uiso 1 1 calc R . .
H18B H -0.0891 1.0966 0.9794 0.047 Uiso 1 1 calc R . .
C19 C -0.2748(6) 1.1432(6) 0.9433(6) 0.0442(14) Uani 1 1 d . . .
H19A H -0.2377 1.1775 0.8811 0.053 Uiso 1 1 calc R . .
H19B H -0.3375 1.2021 0.9906 0.053 Uiso 1 1 calc R . .
C20 C -0.3546(5) 1.0035(6) 0.8812(5) 0.0318(14) Uani 1 1 d . . .
H20A H -0.2945 0.9466 0.8271 0.038 Uiso 1 1 calc R . .
H20B H -0.4332 1.0056 0.8305 0.038 Uiso 1 1 calc R . .
Rh2 Rh 1.15342(2) -0.08669(2) 0.44840(2) 0.01795(11) Uani 1 1 d . . .
N7 N 1.2221(5) -0.3379(5) 0.2491(4) 0.0179(10) Uani 1 1 d . . .
N8 N 1.2509(5) -0.1747(5) 0.1934(5) 0.0206(11) Uani 1 1 d . . .
N9 N 1.2950(5) -0.2765(6) 0.0989(5) 0.0243(12) Uani 1 1 d . . .
N11 N 1.4494(5) -0.0723(6) 0.5611(5) 0.0240(13) Uani 1 1 d . . .
N10 N 1.3181(4) -0.2602(5) 0.5005(4) 0.0186(10) Uani 1 1 d . . .
N12 N 1.5248(4) -0.1592(5) 0.5831(4) 0.0256(12) Uani 1 1 d . . .
C21 C 0.9792(7) -0.0241(7) 0.3770(7) 0.0258(16) Uani 1 1 d . . .
H21 H 1.0250 -0.0291 0.3054 0.031 Uiso 1 1 calc R . .
C22 C 0.9361(6) -0.1425(7) 0.3953(6) 0.0228(15) Uani 1 1 d . . .
H22 H 0.9554 -0.2216 0.3348 0.027 Uiso 1 1 calc R . .
C23 C 0.8614(7) -0.1575(8) 0.5023(7) 0.0414(19) Uani 1 1 d . . .
H23A H 0.7632 -0.1535 0.4905 0.050 Uiso 1 1 calc R . .
H23B H 0.8665 -0.2464 0.5037 0.050 Uiso 1 1 calc R . .
C24 C 0.9184(6) -0.0524(7) 0.6237(6) 0.0405(16) Uani 1 1 d . . .
H24A H 0.8741 0.0265 0.6392 0.049 Uiso 1 1 calc R . .
H24B H 0.8938 -0.0876 0.6883 0.049 Uiso 1 1 calc R . .
C25 C 1.0725(7) -0.0090(7) 0.6322(6) 0.0351(17) Uani 1 1 d . . .
H25 H 1.1272 -0.0583 0.6587 0.042 Uiso 1 1 calc R . .
C26 C 1.1397(6) 0.0946(7) 0.6052(5) 0.0314(15) Uani 1 1 d . . .
H26 H 1.2370 0.1114 0.6172 0.038 Uiso 1 1 calc R . .
C27 C 1.0787(6) 0.1857(6) 0.5588(5) 0.0362(14) Uani 1 1 d . . .
H27A H 1.1512 0.2300 0.5222 0.043 Uiso 1 1 calc R . .
H27B H 1.0470 0.2557 0.6282 0.043 Uiso 1 1 calc R . .
C28 C 0.9579(6) 0.1138(6) 0.4642(6) 0.0320(15) Uani 1 1 d . . .
H28A H 0.9450 0.1692 0.4166 0.038 Uiso 1 1 calc R . .
H28B H 0.8730 0.1037 0.5066 0.038 Uiso 1 1 calc R . .
C29 C 1.2072(6) -0.2063(7) 0.2859(6) 0.0187(15) Uani 1 1 d . . .
C30 C 1.2723(6) -0.3754(7) 0.1362(6) 0.0261(15) Uani 1 1 d . . .
H30 H 1.2886 -0.4626 0.0908 0.031 Uiso 1 1 calc R . .
C31 C 1.3224(7) -0.1305(7) 0.5124(6) 0.0204(15) Uani 1 1 d . . .
C32 C 1.4403(5) -0.2730(5) 0.5437(5) 0.0212(11) Uani 1 1 d . . .
H32 H 1.4614 -0.3540 0.5450 0.025 Uiso 1 1 calc R . .
C33 C 1.2672(6) -0.0423(6) 0.1857(6) 0.0245(13) Uani 1 1 d . . .
H33A H 1.2397 0.0213 0.2609 0.037 Uiso 1 1 calc R . .
H33B H 1.2091 -0.0469 0.1167 0.037 Uiso 1 1 calc R . .
H33C H 1.3635 -0.0131 0.1743 0.037 Uiso 1 1 calc R . .
C34 C 1.5148(6) 0.0639(6) 0.5876(6) 0.0343(15) Uani 1 1 d . . .
H34A H 1.4611 0.1049 0.5465 0.051 Uiso 1 1 calc R . .
H34B H 1.6078 0.0654 0.5589 0.051 Uiso 1 1 calc R . .
H34C H 1.5198 0.1137 0.6755 0.051 Uiso 1 1 calc R . .
C35 C 1.1855(5) -0.4312(5) 0.3126(5) 0.0193(11) Uani 1 1 d . . .
H35 H 1.2538 -0.4928 0.2932 0.023 Uiso 1 1 calc R . .
C36 C 1.1924(4) -0.3607(4) 0.4508(4) 0.0175(9) Uani 1 1 d . . .
H36 H 1.1139 -0.3107 0.4689 0.021 Uiso 1 1 calc R . .
C37 C 1.1668(5) -0.4605(5) 0.5125(4) 0.0213(11) Uani 1 1 d . . .
H37A H 1.1750 -0.4136 0.6018 0.026 Uiso 1 1 calc R . .
H37B H 1.2353 -0.5206 0.4899 0.026 Uiso 1 1 calc R . .
C38 C 1.0212(5) -0.5410(5) 0.4709(4) 0.0255(11) Uani 1 1 d . . .
H38A H 1.0022 -0.6078 0.5093 0.031 Uiso 1 1 calc R . .
H38B H 0.9532 -0.4806 0.4971 0.031 Uiso 1 1 calc R . .
C39 C 1.0064(7) -0.6117(7) 0.3322(6) 0.0293(15) Uani 1 1 d . . .
H39A H 1.0662 -0.6800 0.3074 0.035 Uiso 1 1 calc R . .
H39B H 0.9102 -0.6576 0.3069 0.035 Uiso 1 1 calc R . .
C40 C 1.0447(6) -0.5151(6) 0.2676(5) 0.0258(13) Uani 1 1 d . . .
H40A H 1.0436 -0.5658 0.1792 0.031 Uiso 1 1 calc R . .
H40B H 0.9755 -0.4560 0.2814 0.031 Uiso 1 1 calc R . .
P1 P 0.27410(18) 0.19769(19) -0.02414(17) 0.0310(4) Uani 1 1 d . . .
F1 F 0.1956(5) 0.2343(6) 0.0955(4) 0.0804(18) Uani 1 1 d . . .
F2 F 0.3520(5) 0.1594(7) -0.1445(5) 0.0698(16) Uani 1 1 d . . .
F3 F 0.1765(5) 0.0576(5) -0.0746(5) 0.0681(14) Uani 1 1 d . . .
F4 F 0.3714(6) 0.3381(5) 0.0269(5) 0.0795(17) Uani 1 1 d . . .
F5 F 0.3794(4) 0.1395(4) 0.0337(4) 0.0500(11) Uani 1 1 d . . .
F6 F 0.1684(5) 0.2534(6) -0.0843(5) 0.0667(14) Uani 1 1 d . . .
P2 P 0.55449(19) 0.34672(19) 0.40770(17) 0.0349(4) Uani 1 1 d . . .
F7 F 0.4421(4) 0.4048(4) 0.3564(4) 0.0468(11) Uani 1 1 d . A .
F8 F 0.6656(6) 0.2873(6) 0.4593(5) 0.0796(17) Uani 1 1 d . A .
F9 F 0.4946(17) 0.2010(16) 0.3236(19) 0.071(6) Uani 0.60(2) 1 d P A 1
F10 F 0.6342(11) 0.4982(8) 0.4857(12) 0.060(4) Uani 0.60(2) 1 d P A 1
F11 F 0.6476(15) 0.3594(14) 0.2944(12) 0.063(3) Uani 0.60(2) 1 d P A 1
F12 F 0.4784(15) 0.3422(16) 0.5172(11) 0.070(5) Uani 0.60(2) 1 d P A 1
F15 F 0.4134(18) 0.269(2) 0.457(2) 0.075(6) Uani 0.40(2) 1 d P A 2
F13 F 0.6691(15) 0.413(3) 0.362(3) 0.084(10) Uani 0.40(2) 1 d P A 2
F16 F 0.549(3) 0.4664(16) 0.5322(11) 0.072(10) Uani 0.40(2) 1 d P A 2
F14 F 0.536(3) 0.223(3) 0.295(3) 0.088(9) Uani 0.40(2) 1 d P A 2
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'
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'
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
C9 Rh1 C11 83.2(3) . . ?
C9 Rh1 C2 93.9(2) . . ?
C11 Rh1 C2 153.6(2) . . ?
C9 Rh1 C1 94.3(3) . . ?
C11 Rh1 C1 170.2(3) . . ?
C2 Rh1 C1 35.8(2) . . ?
C9 Rh1 C5 155.1(3) . . ?
C11 Rh1 C5 89.5(3) . . ?
C2 Rh1 C5 82.2(2) . . ?
C1 Rh1 C5 96.5(3) . . ?
C9 Rh1 C6 168.8(3) . . ?
C11 Rh1 C6 100.1(3) . . ?
C2 Rh1 C6 87.8(2) . . ?
C1 Rh1 C6 80.6(3) . . ?
C5 Rh1 C6 36.1(3) . . ?
C10 N1 C9 107.6(5) . . ?
C10 N1 C15 122.3(5) . . ?
C9 N1 C15 130.1(5) . . ?
C9 N2 N3 114.0(6) . . ?
C9 N2 C13 127.4(5) . . ?
N3 N2 C13 118.1(5) . . ?
C10 N3 N2 102.7(5) . . ?
C11 N4 C12 108.2(5) . . ?
C11 N4 C16 121.8(5) . . ?
C12 N4 C16 130.0(6) . . ?
C11 N5 N6 112.5(6) . . ?
C11 N5 C14 129.0(6) . . ?
N6 N5 C14 118.5(5) . . ?
C12 N6 N5 103.7(5) . . ?
C2 C1 C8 126.6(6) . . ?
C2 C1 Rh1 71.6(4) . . ?
C8 C1 Rh1 107.4(4) . . ?
C2 C1 H1 116.7 . . ?
C8 C1 H1 116.7 . . ?
Rh1 C1 H1 91.0 . . ?
C1 C2 C3 126.0(6) . . ?
C1 C2 Rh1 72.6(3) . . ?
C3 C2 Rh1 110.1(4) . . ?
C1 C2 H2 117.0 . . ?
C3 C2 H2 117.0 . . ?
Rh1 C2 H2 87.2 . . ?
C4 C3 C2 114.7(5) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 115.4(6) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C4 124.9(7) . . ?
C6 C5 Rh1 72.6(4) . . ?
C4 C5 Rh1 105.5(4) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
Rh1 C5 H5 91.9 . . ?
C5 C6 C7 124.1(7) . . ?
C5 C6 Rh1 71.3(4) . . ?
C7 C6 Rh1 111.3(5) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
Rh1 C6 H6 87.4 . . ?
C6 C7 C8 112.6(5) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 114.2(5) . . ?
C1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
H8B C8 H8A 107.6 . . ?
N2 C9 N1 102.5(5) . . ?
N2 C9 Rh1 129.7(5) . . ?
N1 C9 Rh1 127.8(5) . . ?
N3 C10 N1 113.2(5) . . ?
N3 C10 H10 123.4 . . ?
N1 C10 H10 123.4 . . ?
N5 C11 N4 104.8(6) . . ?
N5 C11 Rh1 138.3(6) . . ?
N4 C11 Rh1 116.8(5) . . ?
N6 C12 N4 110.9(6) . . ?
N6 C12 H12 124.5 . . ?
N4 C12 H12 124.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
N1 C15 C16 114.0(4) . . ?
N1 C15 C20 109.6(4) . . ?
C16 C15 C20 110.1(4) . . ?
N1 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C20 C15 H15 107.6 . . ?
N4 C16 C15 112.6(4) . . ?
N4 C16 C17 112.7(5) . . ?
C15 C16 C17 110.4(5) . . ?
N4 C16 H16 106.9 . . ?
C15 C16 H16 106.9 . . ?
C17 C16 H16 106.9 . . ?
C16 C17 C18 110.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 109.9(5) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 111.8(5) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 111.1(5) . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C29 Rh2 C31 83.3(3) . . ?
C29 Rh2 C22 93.5(2) . . ?
C31 Rh2 C22 147.7(3) . . ?
C29 Rh2 C26 160.0(2) . . ?
C31 Rh2 C26 97.1(3) . . ?
C22 Rh2 C26 96.5(2) . . ?
C29 Rh2 C21 96.8(3) . . ?
C31 Rh2 C21 175.3(3) . . ?
C22 Rh2 C21 37.0(3) . . ?
C26 Rh2 C21 81.2(2) . . ?
C29 Rh2 C25 164.0(2) . . ?
C31 Rh2 C25 93.0(3) . . ?
C22 Rh2 C25 81.3(3) . . ?
C26 Rh2 C25 35.9(2) . . ?
C21 Rh2 C25 88.2(3) . . ?
C30 N7 C29 108.6(5) . . ?
C30 N7 C35 122.9(5) . . ?
C29 N7 C35 128.5(5) . . ?
C29 N8 N9 115.1(5) . . ?
C29 N8 C33 126.7(6) . . ?
N9 N8 C33 118.0(5) . . ?
C30 N9 N8 102.4(5) . . ?
C31 N11 N12 113.2(5) . . ?
C31 N11 C34 127.9(6) . . ?
N12 N11 C34 118.9(5) . . ?
C32 N10 C31 109.3(5) . . ?
C32 N10 C36 129.7(4) . . ?
C31 N10 C36 121.0(4) . . ?
C32 N12 N11 103.4(4) . . ?
C22 C21 C28 124.6(6) . . ?
C22 C21 Rh2 68.9(4) . . ?
C28 C21 Rh2 110.2(4) . . ?
C22 C21 H21 117.7 . . ?
C28 C21 H21 117.7 . . ?
Rh2 C21 H21 90.9 . . ?
C21 C22 C23 126.5(7) . . ?
C21 C22 Rh2 74.1(4) . . ?
C23 C22 Rh2 107.9(4) . . ?
C21 C22 H22 116.8 . . ?
C23 C22 H22 116.8 . . ?
Rh2 C22 H22 87.9 . . ?
C24 C23 C22 113.8(6) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.9(5) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 125.7(6) . . ?
C26 C25 Rh2 70.5(4) . . ?
C24 C25 Rh2 110.1(4) . . ?
C26 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
Rh2 C25 H25 89.4 . . ?
C25 C26 C27 128.0(6) . . ?
C25 C26 Rh2 73.7(4) . . ?
C27 C26 Rh2 107.3(4) . . ?
C25 C26 H26 116.0 . . ?
C27 C26 H26 116.0 . . ?
Rh2 C26 H26 89.0 . . ?
C26 C27 C28 113.5(5) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C21 112.8(5) . . ?
C27 C28 H28A 109.0 . . ?
C21 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C21 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N8 C29 N7 102.4(5) . . ?
N8 C29 Rh2 128.7(5) . . ?
N7 C29 Rh2 128.5(4) . . ?
N9 C30 N7 111.5(6) . . ?
N9 C30 H30 124.3 . . ?
N7 C30 H30 124.3 . . ?
N11 C31 N10 103.0(5) . . ?
N11 C31 Rh2 139.9(5) . . ?
N10 C31 Rh2 117.0(4) . . ?
N12 C32 N10 111.0(5) . . ?
N12 C32 H32 124.5 . . ?
N10 C32 H32 124.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N11 C34 H34A 109.5 . . ?
N11 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N11 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C40 111.2(4) . . ?
N7 C35 C36 112.8(4) . . ?
C40 C35 C36 109.9(4) . . ?
N7 C35 H35 107.5 . . ?
C40 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
N10 C36 C37 113.2(4) . . ?
N10 C36 C35 113.6(3) . . ?
C37 C36 C35 111.0(4) . . ?
N10 C36 H36 106.1 . . ?
C37 C36 H36 106.1 . . ?
C35 C36 H36 106.1 . . ?
C36 C37 C38 107.9(4) . . ?
C36 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C39 C38 C37 110.6(4) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 112.1(5) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C35 C40 C39 111.6(5) . . ?
C35 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C35 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
F1 P1 F2 179.4(4) . . ?
F1 P1 F3 89.1(3) . . ?
F2 P1 F3 90.4(3) . . ?
F1 P1 F5 90.2(3) . . ?
F2 P1 F5 89.7(3) . . ?
F3 P1 F5 90.6(3) . . ?
F1 P1 F4 90.7(4) . . ?
F2 P1 F4 89.9(3) . . ?
F3 P1 F4 179.7(3) . . ?
F5 P1 F4 89.4(3) . . ?
F1 P1 F6 90.6(3) . . ?
F2 P1 F6 89.5(3) . . ?
F3 P1 F6 88.6(3) . . ?
F5 P1 F6 178.9(3) . . ?
F4 P1 F6 91.4(3) . . ?
F13 P2 F14 93.1(13) . . ?
F13 P2 F12 146.9(11) . . ?
F14 P2 F12 118.1(11) . . ?
F13 P2 F9 115.6(13) . . ?
F14 P2 F9 22.7(14) . . ?
F12 P2 F9 95.5(8) . . ?
F13 P2 F16 97.0(11) . . ?
F14 P2 F16 169.7(12) . . ?
F12 P2 F16 52.5(8) . . ?
F9 P2 F16 147.5(11) . . ?
F13 P2 F7 94.2(7) . . ?
F14 P2 F7 91.5(12) . . ?
F12 P2 F7 95.6(5) . . ?
F9 P2 F7 92.4(7) . . ?
F16 P2 F7 85.6(5) . . ?
F13 P2 F8 86.5(7) . . ?
F14 P2 F8 88.3(12) . . ?
F12 P2 F8 84.0(5) . . ?
F9 P2 F8 87.1(8) . . ?
F16 P2 F8 94.5(5) . . ?
F7 P2 F8 179.3(3) . . ?
F13 P2 F10 57.5(11) . . ?
F14 P2 F10 150.6(11) . . ?
F12 P2 F10 90.9(6) . . ?
F9 P2 F10 172.8(8) . . ?
F16 P2 F10 39.5(8) . . ?
F7 P2 F10 90.1(3) . . ?
F8 P2 F10 90.4(4) . . ?
F13 P2 F11 29.0(11) . . ?
F14 P2 F11 65.4(12) . . ?
F12 P2 F11 175.8(7) . . ?
F9 P2 F11 88.0(8) . . ?
F16 P2 F11 124.2(10) . . ?
F7 P2 F11 86.5(5) . . ?
F8 P2 F11 93.9(6) . . ?
F10 P2 F11 85.4(6) . . ?
F13 P2 F15 177.4(8) . . ?
F14 P2 F15 86.0(11) . . ?
F12 P2 F15 34.7(6) . . ?
F9 P2 F15 63.7(9) . . ?
F16 P2 F15 83.8(9) . . ?
F7 P2 F15 83.5(5) . . ?
F8 P2 F15 95.9(6) . . ?
F10 P2 F15 123.3(7) . . ?
F11 P2 F15 149.4(9) . . ?
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 C9 2.036(7) . ?
Rh1 C11 2.042(7) . ?
Rh1 C2 2.200(5) . ?
Rh1 C1 2.212(6) . ?
Rh1 C5 2.212(6) . ?
Rh1 C6 2.229(7) . ?
N1 C10 1.366(7) . ?
N1 C9 1.371(8) . ?
N1 C15 1.476(7) . ?
N2 C9 1.344(9) . ?
N2 N3 1.380(7) . ?
N2 C13 1.466(9) . ?
N3 C10 1.275(8) . ?
N4 C11 1.353(9) . ?
N4 C12 1.371(8) . ?
N4 C16 1.472(8) . ?
N5 C11 1.331(8) . ?
N5 N6 1.388(8) . ?
N5 C14 1.440(9) . ?
N6 C12 1.307(9) . ?
C1 C2 1.357(9) . ?
C1 C8 1.486(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.519(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.511(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.376(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.540(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.515(7) . ?
C15 C20 1.521(7) . ?
C15 H15 1.0000 . ?
C16 C17 1.520(9) . ?
C16 H16 1.0000 . ?
C17 C18 1.526(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Rh2 C29 2.022(7) . ?
Rh2 C31 2.030(7) . ?
Rh2 C22 2.162(6) . ?
Rh2 C26 2.192(6) . ?
Rh2 C21 2.228(7) . ?
Rh2 C25 2.231(6) . ?
N7 C30 1.368(8) . ?
N7 C29 1.378(8) . ?
N7 C35 1.480(7) . ?
N8 C29 1.320(8) . ?
N8 N9 1.390(7) . ?
N8 C33 1.470(8) . ?
N9 C30 1.303(9) . ?
N11 C31 1.336(9) . ?
N11 N12 1.394(7) . ?
N11 C34 1.444(9) . ?
N10 C32 1.358(7) . ?
N10 C31 1.370(8) . ?
N10 C36 1.477(6) . ?
N12 C32 1.306(7) . ?
C21 C22 1.393(10) . ?
C21 C28 1.535(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.515(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.514(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.362(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.504(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.533(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.513(8) . ?
C35 C36 1.530(7) . ?
C35 H35 1.0000 . ?
C36 C37 1.515(6) . ?
C36 H36 1.0000 . ?
C37 C38 1.536(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.535(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.522(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
P1 F1 1.569(5) . ?
P1 F2 1.573(5) . ?
P1 F3 1.578(5) . ?
P1 F5 1.579(4) . ?
P1 F4 1.580(5) . ?
P1 F6 1.581(5) . ?
P2 F13 1.455(14) . ?
P2 F14 1.50(2) . ?
P2 F12 1.514(9) . ?
P2 F9 1.556(16) . ?
P2 F16 1.584(10) . ?
P2 F7 1.588(4) . ?
P2 F8 1.591(5) . ?
P2 F10 1.637(8) . ?
P2 F11 1.664(12) . ?
P2 F15 1.730(14) . ?
