#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311395.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_4311395
loop_
_publ_author_name
'Paolo Marcazzan'
'Chalil Abu-Gnim'
'Kapila N. Seneviratne'
'Brian R. James'
_publ_section_title
;
 Imine Hydrolysis and Role of a Rhodium(I)-Imine-Amine Complex in
 Homogeneous H2-Hydrogenation of the Imine and a Rare Example of
 Inequivalent NH2 Protons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4820
_journal_page_last               4824
_journal_paper_doi               10.1021/ic040037a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C63 H64 F6 N2 P3 Rh'
_chemical_formula_sum            'C63 H64 F6 N2 P3 Rh'
_chemical_formula_weight         1158.98
_chemical_name_common            99011Z
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.299(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5104(14)
_cell_length_b                   19.986(2)
_cell_length_c                   25.219(4)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.31
_cell_volume                     5725.3(13)
_computing_cell_refinement       'SMART V4.043, Siemens'
_computing_data_collection       'SMART V4.043, Siemens'
_computing_data_reduction        'SAINT V4.050, Siemens'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART CCD System, Siemens'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41237
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+7.7551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                7604
_reflns_number_total             10051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040037a.cif
_cod_data_source_block           99011z
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42066(3) 0.210256(16) 0.125407(13) 0.02602(11) Uani 1 1 d . . .
P1 P 0.55672(10) 0.12895(6) 0.12654(4) 0.0281(3) Uani 1 1 d . . .
P2 P 0.42909(10) 0.24834(5) 0.04215(4) 0.0268(3) Uani 1 1 d . . .
N1 N 0.2868(3) 0.28117(19) 0.13373(14) 0.0331(9) Uani 1 1 d . . .
N2 N 0.3999(3) 0.17509(18) 0.20639(13) 0.0310(8) Uani 1 1 d . . .
H2NA H 0.3219 0.1640 0.2049 0.037 Uiso 1 1 calc R . .
H2NB H 0.4420 0.1359 0.2123 0.037 Uiso 1 1 calc R . .
C1 C 0.6638(4) 0.1418(2) 0.18876(17) 0.0315(10) Uani 1 1 d . . .
C2 C 0.7117(4) 0.2057(2) 0.19857(19) 0.0405(11) Uani 1 1 d . . .
H2 H 0.6945 0.2394 0.1719 0.061 Uiso 1 1 calc R . .
C3 C 0.7844(4) 0.2208(3) 0.2469(2) 0.0470(13) Uani 1 1 d . . .
H3 H 0.8163 0.2645 0.2526 0.070 Uiso 1 1 calc R . .
C4 C 0.8106(4) 0.1723(3) 0.2868(2) 0.0487(14) Uani 1 1 d . . .
C5 C 0.7660(5) 0.1086(3) 0.2764(2) 0.0506(14) Uani 1 1 d . . .
H5 H 0.7854 0.0746 0.3026 0.076 Uiso 1 1 calc R . .
C6 C 0.6938(4) 0.0933(3) 0.22850(18) 0.0408(12) Uani 1 1 d . . .
H6 H 0.6642 0.0491 0.2226 0.049 Uiso 1 1 calc R . .
C7 C 0.8874(6) 0.1887(4) 0.3401(2) 0.075(2) Uani 1 1 d . . .
H7A H 0.8387 0.1897 0.3686 0.113 Uiso 1 1 calc R . .
H7B H 0.9244 0.2325 0.3377 0.113 Uiso 1 1 calc R . .
H7C H 0.9485 0.1544 0.3484 0.113 Uiso 1 1 calc R . .
C8 C 0.4995(4) 0.0444(2) 0.13573(17) 0.0315(10) Uani 1 1 d . . .
C9 C 0.3841(4) 0.0360(2) 0.14635(17) 0.0355(11) Uani 1 1 d . . .
H9 H 0.3336 0.0737 0.1456 0.043 Uiso 1 1 calc R . .
C10 C 0.3433(5) -0.0265(2) 0.15791(18) 0.0405(12) Uani 1 1 d . . .
H10 H 0.2661 -0.0305 0.1664 0.049 Uiso 1 1 calc R . .
C11 C 0.4121(5) -0.0835(2) 0.15749(18) 0.0427(12) Uani 1 1 d . . .
C12 C 0.5240(5) -0.0760(2) 0.1451(2) 0.0469(13) Uani 1 1 d . . .
H12 H 0.5717 -0.1144 0.1433 0.056 Uiso 1 1 calc R . .
C13 C 0.5682(5) -0.0132(2) 0.13497(19) 0.0415(12) Uani 1 1 d . . .
H13 H 0.6462 -0.0095 0.1275 0.050 Uiso 1 1 calc R . .
C14 C 0.3654(6) -0.1518(3) 0.1690(2) 0.0606(16) Uani 1 1 d . . .
H14A H 0.2797 -0.1526 0.1579 0.091 Uiso 1 1 calc R . .
H14B H 0.3844 -0.1611 0.2075 0.091 Uiso 1 1 calc R . .
H14C H 0.4016 -0.1858 0.1489 0.091 Uiso 1 1 calc R . .
C15 C 0.6507(4) 0.1109(2) 0.07591(17) 0.0298(10) Uani 1 1 d . . .
C16 C 0.6028(4) 0.0785(2) 0.02842(17) 0.0326(10) Uani 1 1 d . . .
H16 H 0.5214 0.0675 0.0222 0.039 Uiso 1 1 calc R . .
C17 C 0.6720(4) 0.0619(2) -0.01000(18) 0.0363(11) Uani 1 1 d . . .
H17 H 0.6376 0.0395 -0.0419 0.044 Uiso 1 1 calc R . .
C18 C 0.7912(4) 0.0777(2) -0.00210(19) 0.0400(12) Uani 1 1 d . . .
C19 C 0.8388(4) 0.1104(3) 0.0450(2) 0.0438(12) Uani 1 1 d . . .
H19 H 0.9200 0.1218 0.0510 0.053 Uiso 1 1 calc R . .
C20 C 0.7701(4) 0.1267(2) 0.08359(19) 0.0375(11) Uani 1 1 d . . .
H20 H 0.8049 0.1489 0.1155 0.045 Uiso 1 1 calc R . .
C21 C 0.8687(5) 0.0601(3) -0.0432(2) 0.0612(16) Uani 1 1 d . . .
H21A H 0.8441 0.0861 -0.0760 0.092 Uiso 1 1 calc R . .
H21B H 0.8613 0.0122 -0.0515 0.092 Uiso 1 1 calc R . .
H21C H 0.9508 0.0705 -0.0286 0.092 Uiso 1 1 calc R . .
C22 C 0.3640(4) 0.3329(2) 0.02868(16) 0.0291(10) Uani 1 1 d . . .
C23 C 0.2452(4) 0.3407(2) 0.00671(19) 0.0364(11) Uani 1 1 d . . .
H23 H 0.1991 0.3022 -0.0043 0.044 Uiso 1 1 calc R . .
C24 C 0.1933(5) 0.4035(2) 0.0007(2) 0.0459(13) Uani 1 1 d . . .
H24 H 0.1127 0.4071 -0.0150 0.055 Uiso 1 1 calc R . .
C25 C 0.2566(5) 0.4614(2) 0.0171(2) 0.0464(13) Uani 1 1 d . . .
C26 C 0.3746(5) 0.4534(2) 0.03836(19) 0.0435(12) Uani 1 1 d . . .
H26 H 0.4205 0.4919 0.0495 0.052 Uiso 1 1 calc R . .
C27 C 0.4278(4) 0.3908(2) 0.04386(17) 0.0352(11) Uani 1 1 d . . .
H27 H 0.5092 0.3875 0.0582 0.042 Uiso 1 1 calc R . .
C28 C 0.1985(6) 0.5297(3) 0.0116(3) 0.080(2) Uani 1 1 d . . .
H28A H 0.1569 0.5374 0.0420 0.120 Uiso 1 1 calc R . .
H28B H 0.1423 0.5316 -0.0220 0.120 Uiso 1 1 calc R . .
H28C H 0.2587 0.5643 0.0112 0.120 Uiso 1 1 calc R . .
C29 C 0.5769(4) 0.2593(2) 0.02459(17) 0.0282(9) Uani 1 1 d . . .
C30 C 0.6105(4) 0.2355(2) -0.02261(17) 0.0318(10) Uani 1 1 d . . .
H30 H 0.5548 0.2128 -0.0483 0.048 Uiso 1 1 calc R . .
C31 C 0.7250(4) 0.2448(3) -0.03235(18) 0.0392(11) Uani 1 1 d . . .
H31 H 0.7466 0.2277 -0.0646 0.059 Uiso 1 1 calc R . .
C32 C 0.8083(4) 0.2784(2) 0.00402(19) 0.0390(12) Uani 1 1 d . . .
C33 C 0.7755(4) 0.3022(2) 0.05106(19) 0.0383(11) Uani 1 1 d . . .
H33 H 0.8311 0.3253 0.0765 0.057 Uiso 1 1 calc R . .
C34 C 0.6620(4) 0.2924(2) 0.06127(17) 0.0327(10) Uani 1 1 d . . .
H34 H 0.6414 0.3085 0.0939 0.039 Uiso 1 1 calc R . .
C35 C 0.9339(5) 0.2869(3) -0.0066(2) 0.0606(16) Uani 1 1 d . . .
H35A H 0.9479 0.2560 -0.0352 0.091 Uiso 0.50 1 calc PR . .
H35B H 0.9891 0.2770 0.0262 0.091 Uiso 0.50 1 calc PR . .
H35C H 0.9455 0.3330 -0.0178 0.091 Uiso 0.50 1 calc PR . .
H35D H 0.9738 0.3213 0.0173 0.091 Uiso 0.50 1 calc PR . .
H35E H 0.9325 0.3004 -0.0441 0.091 Uiso 0.50 1 calc PR . .
H35F H 0.9762 0.2444 0.0000 0.091 Uiso 0.50 1 calc PR . .
C36 C 0.3451(4) 0.1998(2) -0.01317(17) 0.0280(9) Uani 1 1 d . . .
C37 C 0.2966(4) 0.1384(2) -0.00261(18) 0.0334(10) Uani 1 1 d . . .
H37 H 0.3123 0.1202 0.0326 0.040 Uiso 1 1 calc R . .
C38 C 0.2250(4) 0.1031(2) -0.0434(2) 0.0404(12) Uani 1 1 d . . .
H38 H 0.1936 0.0610 -0.0353 0.048 Uiso 1 1 calc R . .
C39 C 0.1989(4) 0.1279(2) -0.0950(2) 0.0409(12) Uani 1 1 d . . .
C40 C 0.2482(4) 0.1895(2) -0.10571(19) 0.0410(12) Uani 1 1 d . . .
H40 H 0.2318 0.2075 -0.1410 0.049 Uiso 1 1 calc R . .
C41 C 0.3203(4) 0.2247(2) -0.06597(17) 0.0339(11) Uani 1 1 d . . .
H41 H 0.3534 0.2661 -0.0745 0.041 Uiso 1 1 calc R . .
C42 C 0.1200(5) 0.0902(3) -0.1388(2) 0.0619(16) Uani 1 1 d . . .
H42A H 0.1507 0.0946 -0.1727 0.093 Uiso 1 1 calc R . .
H42B H 0.0402 0.1087 -0.1431 0.093 Uiso 1 1 calc R . .
H42C H 0.1180 0.0428 -0.1290 0.093 Uiso 1 1 calc R . .
C43 C 0.2948(4) 0.3412(2) 0.15262(18) 0.0365(11) Uani 1 1 d . . .
H43 H 0.2226 0.3639 0.1534 0.041(13) Uiso 1 1 calc R . .
C44 C 0.4020(4) 0.3782(2) 0.17298(18) 0.0345(11) Uani 1 1 d . . .
C45 C 0.3904(5) 0.4462(2) 0.1849(2) 0.0449(12) Uani 1 1 d . . .
H45 H 0.3142 0.4651 0.1834 0.054 Uiso 1 1 calc R . .
C46 C 0.4889(5) 0.4859(3) 0.1990(2) 0.0505(14) Uani 1 1 d . . .
H46 H 0.4801 0.5321 0.2064 0.061 Uiso 1 1 calc R . .
C47 C 0.6003(5) 0.4588(2) 0.2022(2) 0.0452(13) Uani 1 1 d . . .
H47 H 0.6677 0.4864 0.2115 0.054 Uiso 1 1 calc R . .
C48 C 0.6138(5) 0.3912(2) 0.19179(18) 0.0393(11) Uani 1 1 d . . .
H48 H 0.6903 0.3724 0.1943 0.047 Uiso 1 1 calc R . .
C49 C 0.5151(4) 0.3514(2) 0.17777(18) 0.0355(11) Uani 1 1 d . . .
H49 H 0.5246 0.3051 0.1713 0.043 Uiso 1 1 calc R . .
C50 C 0.1656(4) 0.2574(3) 0.1115(2) 0.0409(12) Uani 1 1 d . . .
H50A H 0.1642 0.2422 0.0741 0.049 Uiso 1 1 calc R . .
H50B H 0.1101 0.2954 0.1107 0.049 Uiso 1 1 calc R . .
C51 C 0.1241(4) 0.2011(3) 0.1435(2) 0.0410(12) Uani 1 1 d . . .
C52 C 0.0870(5) 0.2127(4) 0.1916(2) 0.0647(17) Uani 1 1 d . . .
H52 H 0.0884 0.2568 0.2058 0.078 Uiso 1 1 calc R . .
C53 C 0.0464(6) 0.1584(6) 0.2205(3) 0.094(3) Uani 1 1 d . . .
H53 H 0.0203 0.1660 0.2538 0.113 Uiso 1 1 calc R . .
C54 C 0.0456(6) 0.0949(5) 0.1993(4) 0.093(3) Uani 1 1 d . . .
H54 H 0.0201 0.0585 0.2188 0.111 Uiso 1 1 calc R . .
C55 C 0.0798(6) 0.0834(4) 0.1522(4) 0.083(2) Uani 1 1 d . . .
H55 H 0.0766 0.0393 0.1380 0.100 Uiso 1 1 calc R . .
C56 C 0.1202(5) 0.1356(3) 0.1236(3) 0.0572(15) Uani 1 1 d . . .
H56 H 0.1454 0.1268 0.0902 0.069 Uiso 1 1 calc R . .
C57 C 0.4332(5) 0.2172(2) 0.25515(18) 0.0411(12) Uani 1 1 d . . .
H57A H 0.3810 0.2568 0.2528 0.049 Uiso 1 1 calc R . .
H57B H 0.5151 0.2332 0.2566 0.049 Uiso 1 1 calc R . .
C58 C 0.4237(4) 0.1787(2) 0.30636(17) 0.0348(11) Uani 1 1 d . . .
C59 C 0.5205(4) 0.1687(2) 0.34529(18) 0.0386(11) Uani 1 1 d . . .
H59 H 0.5940 0.1877 0.3410 0.046 Uiso 1 1 calc R . .
C60 C 0.5121(5) 0.1306(2) 0.3911(2) 0.0470(13) Uani 1 1 d . . .
H60 H 0.5794 0.1247 0.4180 0.056 Uiso 1 1 calc R . .
C61 C 0.4068(5) 0.1020(2) 0.3973(2) 0.0482(14) Uani 1 1 d . . .
H61 H 0.4016 0.0755 0.4282 0.058 Uiso 1 1 calc R . .
C62 C 0.3087(5) 0.1114(3) 0.3589(2) 0.0505(14) Uani 1 1 d . . .
H62 H 0.2357 0.0917 0.3632 0.061 Uiso 1 1 calc R . .
C63 C 0.3169(5) 0.1499(3) 0.3138(2) 0.0460(13) Uani 1 1 d . . .
H63 H 0.2488 0.1567 0.2876 0.055 Uiso 1 1 calc R . .
P3 P 0.03044(17) -0.06246(12) 0.32069(11) 0.1031(9) Uani 1 1 d DU . .
F1 F 0.0116(7) 0.0148(4) 0.3242(4) 0.233(4) Uani 1 1 d DU . .
F2 F -0.0259(5) -0.0769(4) 0.3711(2) 0.186(3) Uani 1 1 d DU . .
F3 F 0.0693(8) -0.1371(3) 0.3220(3) 0.191(3) Uani 1 1 d DU . .
F4 F 0.0912(4) -0.0540(4) 0.2701(3) 0.170(3) Uani 1 1 d DU . .
F5 F -0.0879(4) -0.0732(6) 0.2853(2) 0.239(4) Uani 1 1 d DU . .
F6 F 0.1522(4) -0.0494(3) 0.3590(2) 0.1351(19) Uani 1 1 d DU . .
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
N1 Rh1 N2 86.15(13) . . ?
N1 Rh1 P2 90.45(10) . . ?
N2 Rh1 P2 176.16(10) . . ?
N1 Rh1 P1 172.46(10) . . ?
N2 Rh1 P1 86.41(10) . . ?
P2 Rh1 P1 96.95(4) . . ?
C15 P1 C8 99.8(2) . . ?
C15 P1 C1 103.3(2) . . ?
C8 P1 C1 102.9(2) . . ?
C15 P1 Rh1 128.23(14) . . ?
C8 P1 Rh1 113.63(15) . . ?
C1 P1 Rh1 106.08(14) . . ?
C29 P2 C36 105.9(2) . . ?
C29 P2 C22 102.04(19) . . ?
C36 P2 C22 101.19(19) . . ?
C29 P2 Rh1 116.50(14) . . ?
C36 P2 Rh1 115.63(14) . . ?
C22 P2 Rh1 113.67(13) . . ?
C43 N1 C50 116.1(4) . . ?
C43 N1 Rh1 130.3(3) . . ?
C50 N1 Rh1 113.5(3) . . ?
C57 N2 Rh1 122.2(3) . . ?
C57 N2 H2NA 106.8 . . ?
Rh1 N2 H2NA 106.8 . . ?
C57 N2 H2NB 106.8 . . ?
Rh1 N2 H2NB 106.8 . . ?
H2NA N2 H2NB 106.6 . . ?
C6 C1 C2 117.5(4) . . ?
C6 C1 P1 124.5(4) . . ?
C2 C1 P1 117.8(3) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C7 120.7(5) . . ?
C3 C4 C7 121.0(6) . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.2(4) . . ?
C13 C8 P1 122.6(4) . . ?
C9 C8 P1 120.1(3) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.8(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C14 121.0(5) . . ?
C10 C11 C14 121.2(5) . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.0(4) . . ?
C20 C15 P1 122.5(3) . . ?
C16 C15 P1 119.5(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C21 120.0(5) . . ?
C17 C18 C21 121.7(5) . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.1(4) . . ?
C27 C22 P2 121.8(3) . . ?
C23 C22 P2 120.9(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 116.8(4) . . ?
C26 C25 C28 122.0(5) . . ?
C24 C25 C28 121.2(5) . . ?
C25 C26 C27 122.1(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 117.7(4) . . ?
C30 C29 P2 124.1(3) . . ?
C34 C29 P2 118.2(3) . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C35 120.8(5) . . ?
C31 C32 C35 120.8(5) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 121.6(4) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35 H35D 109.5 . . ?
H35A C35 H35D 141.1 . . ?
H35B C35 H35D 56.3 . . ?
H35C C35 H35D 56.3 . . ?
C32 C35 H35E 109.5 . . ?
H35A C35 H35E 56.3 . . ?
H35B C35 H35E 141.1 . . ?
H35C C35 H35E 56.3 . . ?
H35D C35 H35E 109.5 . . ?
C32 C35 H35F 109.5 . . ?
H35A C35 H35F 56.3 . . ?
H35B C35 H35F 56.3 . . ?
H35C C35 H35F 141.1 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C37 C36 C41 117.8(4) . . ?
C37 C36 P2 119.8(3) . . ?
C41 C36 P2 122.2(3) . . ?
C36 C37 C38 120.7(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 117.7(4) . . ?
C38 C39 C42 121.5(5) . . ?
C40 C39 C42 120.7(5) . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C36 120.7(4) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 C44 127.4(4) . . ?
N1 C43 H43 116.3 . . ?
C44 C43 H43 116.3 . . ?
C49 C44 C45 118.3(5) . . ?
C49 C44 C43 124.1(4) . . ?
C45 C44 C43 117.5(4) . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.1(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 121.1(4) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
N1 C50 C51 113.3(4) . . ?
N1 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
N1 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C56 118.7(5) . . ?
C52 C51 C50 121.3(5) . . ?
C56 C51 C50 120.1(5) . . ?
C51 C52 C53 119.9(7) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 119.1(7) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 121.4(7) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 120.4(8) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
N2 C57 C58 111.8(4) . . ?
N2 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
N2 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C63 118.2(4) . . ?
C59 C58 C57 121.2(4) . . ?
C63 C58 C57 120.5(4) . . ?
C58 C59 C60 120.9(5) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 120.1(5) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.1(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 119.7(5) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C58 121.0(5) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
F5 P3 F2 90.1(3) . . ?
F5 P3 F3 96.0(5) . . ?
F2 P3 F3 87.8(4) . . ?
F5 P3 F4 90.8(3) . . ?
F2 P3 F4 175.3(4) . . ?
F3 P3 F4 87.5(4) . . ?
F5 P3 F1 93.1(5) . . ?
F2 P3 F1 93.3(5) . . ?
F3 P3 F1 170.9(5) . . ?
F4 P3 F1 91.3(4) . . ?
F5 P3 F6 178.0(5) . . ?
F2 P3 F6 88.6(3) . . ?
F3 P3 F6 85.6(4) . . ?
F4 P3 F6 90.7(3) . . ?
F1 P3 F6 85.4(4) . . ?
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 N1 2.128(4) . ?
Rh1 N2 2.209(3) . ?
Rh1 P2 2.2503(12) . ?
Rh1 P1 2.2538(12) . ?
P1 C15 1.838(4) . ?
P1 C8 1.841(4) . ?
P1 C1 1.850(4) . ?
P2 C29 1.839(4) . ?
P2 C36 1.840(4) . ?
P2 C22 1.857(4) . ?
N1 C43 1.288(6) . ?
N1 C50 1.495(6) . ?
N2 C57 1.488(6) . ?
N2 H2NA 0.9200 . ?
N2 H2NB 0.9200 . ?
C1 C6 1.397(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.395(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(8) . ?
C4 C7 1.521(7) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.400(6) . ?
C8 C9 1.407(6) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 C14 1.512(7) . ?
C12 C13 1.392(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.394(6) . ?
C15 C16 1.394(6) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(7) . ?
C18 C21 1.514(7) . ?
C19 C20 1.388(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.391(6) . ?
C22 C23 1.399(6) . ?
C23 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(7) . ?
C25 C28 1.515(7) . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.393(6) . ?
C29 C34 1.400(6) . ?
C30 C31 1.391(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(7) . ?
C32 C35 1.521(7) . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 C37 1.393(6) . ?
C36 C41 1.407(6) . ?
C37 C38 1.400(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(7) . ?
C39 C42 1.514(7) . ?
C40 C41 1.386(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.459(7) . ?
C43 H43 0.9500 . ?
C44 C49 1.394(6) . ?
C44 C45 1.403(6) . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.507(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.369(8) . ?
C51 C56 1.399(8) . ?
C52 C53 1.426(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.331(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.522(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.376(7) . ?
C58 C63 1.398(7) . ?
C59 C60 1.399(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
P3 F5 1.518(5) . ?
P3 F2 1.545(5) . ?
P3 F3 1.556(6) . ?
P3 F4 1.560(6) . ?
P3 F1 1.563(7) . ?
P3 F6 1.591(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
N1 Rh1 P1 C15 174.8(8) . . . . ?
N2 Rh1 P1 C15 -176.0(2) . . . . ?
P2 Rh1 P1 C15 5.87(19) . . . . ?
N1 Rh1 P1 C8 49.3(8) . . . . ?
N2 Rh1 P1 C8 58.52(18) . . . . ?
P2 Rh1 P1 C8 -119.62(15) . . . . ?
N1 Rh1 P1 C1 -63.1(8) . . . . ?
N2 Rh1 P1 C1 -53.81(18) . . . . ?
P2 Rh1 P1 C1 128.05(15) . . . . ?
N1 Rh1 P2 C29 136.88(19) . . . . ?
N2 Rh1 P2 C29 164.4(15) . . . . ?
P1 Rh1 P2 C29 -44.58(16) . . . . ?
N1 Rh1 P2 C36 -97.80(18) . . . . ?
N2 Rh1 P2 C36 -70.3(15) . . . . ?
P1 Rh1 P2 C36 80.75(16) . . . . ?
N1 Rh1 P2 C22 18.64(19) . . . . ?
N2 Rh1 P2 C22 46.1(15) . . . . ?
P1 Rh1 P2 C22 -162.81(16) . . . . ?
N2 Rh1 N1 C43 90.7(4) . . . . ?
P2 Rh1 N1 C43 -91.1(4) . . . . ?
P1 Rh1 N1 C43 100.0(9) . . . . ?
N2 Rh1 N1 C50 -92.4(3) . . . . ?
P2 Rh1 N1 C50 85.9(3) . . . . ?
P1 Rh1 N1 C50 -83.1(9) . . . . ?
N1 Rh1 N2 C57 -67.1(4) . . . . ?
P2 Rh1 N2 C57 -94.7(15) . . . . ?
P1 Rh1 N2 C57 114.1(3) . . . . ?
C15 P1 C1 C6 -99.1(4) . . . . ?
C8 P1 C1 C6 4.4(4) . . . . ?
Rh1 P1 C1 C6 124.0(4) . . . . ?
C15 P1 C1 C2 85.7(4) . . . . ?
C8 P1 C1 C2 -170.8(4) . . . . ?
Rh1 P1 C1 C2 -51.2(4) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
P1 C1 C2 C3 174.0(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 2.2(8) . . . . ?
C2 C3 C4 C7 -178.6(5) . . . . ?
C3 C4 C5 C6 -2.2(8) . . . . ?
C7 C4 C5 C6 178.5(5) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
P1 C1 C6 C5 -173.7(4) . . . . ?
C15 P1 C8 C13 37.3(4) . . . . ?
C1 P1 C8 C13 -68.9(4) . . . . ?
Rh1 P1 C8 C13 176.8(3) . . . . ?
C15 P1 C8 C9 -145.6(4) . . . . ?
C1 P1 C8 C9 108.2(4) . . . . ?
Rh1 P1 C8 C9 -6.1(4) . . . . ?
C13 C8 C9 C10 2.9(6) . . . . ?
P1 C8 C9 C10 -174.4(3) . . . . ?
C8 C9 C10 C11 -2.6(7) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C9 C10 C11 C14 -178.6(4) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C14 C11 C12 C13 -179.3(5) . . . . ?
C11 C12 C13 C8 -1.7(7) . . . . ?
C9 C8 C13 C12 -0.8(7) . . . . ?
