#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102120.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_8102120
loop_
_publ_author_name
'Dai, Z.'
'Heller, D.'
'Preetz, A.'
'Drexler, H.-J.'
_publ_section_title
;
Crystal structure of (h⁴-cycloocta-1,5-dien)-N-(2-(diphenylphosphinooxy)-
3-(naphthalen-1-yloxy)propyl)-N-(pentan-3-yl)-1,1-diphenylphosphinamine-
rhodium(I) tetrafluoroborate, [Rh(C₈H₁₂)(C₄₂H₄₃NO₂P₂)]
[BF₄]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              111
_journal_page_last               113
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Rh(C8H12)(C42H43NO2P2)][BF4]'
_chemical_formula_sum            'C50 H55 B F4 N O2 P2 Rh'
_chemical_formula_weight         953.61
_chemical_name_systematic
; 
(η⁴-cyclo-octa-1,5-dien)-N-(2-(diphenylphosphinooxy)-3-(naphthalen-1-
yloxy)propyl)-N-(pentan-3-yl)-1,1-diphenylphosphinamine-rhodium(I) 
tetrafluoroborate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 115.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.722(3)
_cell_length_b                   15.248(3)
_cell_length_c                   12.818(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2238.6(10)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'laser scanned imaging plate'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10753
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0362
_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)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5557
_reflns_number_total             6202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2002.cff
_cod_data_source_block           hd9a
_cod_original_cell_volume        2238.6(9)
_cod_original_sg_symbol_H-M      P12(1)1
_cod_database_code               8102120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.26122(3) -0.40252(2) -0.15335(3) 0.01923(10) Uani 1 2 a d . . .
P2 P -0.17759(11) -0.47961(8) 0.01613(10) 0.0191(3) Uani 1 2 a d . . .
P1 P -0.44360(11) -0.46178(8) -0.18840(10) 0.0200(3) Uani 1 2 a d . . .
O1 O -0.2306(3) -0.4543(2) 0.1070(3) 0.0215(8) Uani 1 2 a d . . .
O2 O -0.1905(3) -0.2851(2) 0.2273(3) 0.0268(8) Uani 1 2 a d . . .
N1 N -0.4661(3) -0.4845(2) -0.0699(3) 0.0194(9) Uani 1 2 a d . . .
C1 C -0.3239(5) -0.2845(3) -0.2795(4) 0.0246(12) Uani 1 2 a d . . .
H1A H -0.3981 -0.2615 -0.2900 0.080 Uiso 1 2 a d R . .
C2 C -0.3327(5) -0.3598(3) -0.3432(4) 0.0265(13) Uani 1 2 a d . . .
H2A H -0.4115 -0.3785 -0.3896 0.080 Uiso 1 2 a d R . .
C3 C -0.2465(4) -0.3924(5) -0.3829(4) 0.0383(14) Uani 1 2 a d . . .
H3A H -0.2625 -0.3660 -0.4563 0.080 Uiso 1 2 a d R . .
H3B H -0.2579 -0.4545 -0.3951 0.080 Uiso 1 2 a d R . .
C4 C -0.1177(5) -0.3774(3) -0.2980(4) 0.0381(16) Uani 1 2 a d . . .
H4A H -0.0976 -0.3185 -0.3085 0.080 Uiso 1 2 a d R . .
H4B H -0.0688 -0.4165 -0.3161 0.080 Uiso 1 2 a d R . .
C5 C -0.0957(4) -0.3894(4) -0.1719(4) 0.0260(13) Uani 1 2 a d . . .
H5A H -0.0397 -0.4344 -0.1325 0.080 Uiso 1 2 a d R . .
C6 C -0.0982(4) -0.3236(4) -0.0997(4) 0.0292(14) Uani 1 2 a d . . .
H6A H -0.0446 -0.3322 -0.0199 0.080 Uiso 1 2 a d R . .
C7 C -0.1303(5) -0.2287(3) -0.1298(4) 0.0350(14) Uani 1 2 a d . . .
H7A H -0.0632 -0.1982 -0.1272 0.080 Uiso 1 2 a d R . .
H7B H -0.1509 -0.2028 -0.0731 0.080 Uiso 1 2 a d R . .
C8 C -0.2308(5) -0.2158(4) -0.2503(5) 0.0363(14) Uani 1 2 a d . . .
H8A H -0.2649 -0.1590 -0.2545 0.080 Uiso 1 2 a d R . .
H8B H -0.2009 -0.2178 -0.3073 0.080 Uiso 1 2 a d R . .
C9 C -0.4394(4) -0.4155(4) 0.0191(4) 0.0235(12) Uani 1 2 a d . . .
H9A H -0.4585 -0.4378 0.0788 0.080 Uiso 1 2 a d R . .
H9B H -0.4896 -0.3663 -0.0157 0.080 Uiso 1 2 a d R . .
C10 C -0.3127(4) -0.3823(3) 0.0762(4) 0.0192(12) Uani 1 2 a d . . .
H10A H -0.2996 -0.3425 0.0251 0.080 Uiso 1 2 a d R . .
C11 C -0.2963(4) -0.3358(3) 0.1859(4) 0.0253(12) Uani 1 2 a d . . .
H11A H -0.3613 -0.2975 0.1707 0.080 Uiso 1 2 a d R . .
H11B H -0.2923 -0.3776 0.2435 0.080 Uiso 1 2 a d R . .
C12 C -0.1671(5) -0.2326(3) 0.3235(4) 0.0243(13) Uani 1 2 a d . . .
C13 C -0.2413(5) -0.2247(4) 0.3732(4) 0.0327(14) Uani 1 2 a d . . .
H13A H -0.3134 -0.2567 0.3435 0.080 Uiso 1 2 a d R . .
C14 C -0.2094(6) -0.1690(4) 0.4716(5) 0.0412(16) Uani 1 2 a d . . .
H14A H -0.2627 -0.1607 0.5054 0.080 Uiso 1 2 a d R . .
C15 C -0.1040(6) -0.1267(4) 0.5191(5) 0.0445(17) Uani 1 2 a d . . .
H15A H -0.0831 -0.0909 0.5869 0.080 Uiso 1 2 a d R . .
C16 C -0.0268(5) -0.1346(3) 0.4674(4) 0.0365(16) Uani 1 2 a d . . .
C17 C 0.0840(6) -0.0914(4) 0.5140(5) 0.049(2) Uani 1 2 a d . . .
H17A H 0.1066 -0.0557 0.5821 0.080 Uiso 1 2 a d R . .
C18 C 0.1594(7) -0.1025(4) 0.4641(5) 0.054(2) Uani 1 2 a d . . .
H18A H 0.2340 -0.0737 0.4976 0.080 Uiso 1 2 a d R . .
C19 C 0.1278(6) -0.1529(4) 0.3631(5) 0.0456(17) Uani 1 2 a d . . .
H19A H 0.1811 -0.1598 0.3288 0.080 Uiso 1 2 a d R . .
C20 C 0.0189(5) -0.1941(4) 0.3157(5) 0.0356(15) Uani 1 2 a d . . .
H20A H -0.0042 -0.2272 0.2455 0.080 Uiso 1 2 a d R . .
C21 C -0.0577(5) -0.1878(3) 0.3664(4) 0.0263(13) Uani 1 2 a d . . .
C22 C -0.5768(4) -0.5326(3) -0.0866(4) 0.0201(11) Uani 1 2 a d . . .
H22A H -0.6034 -0.5645 -0.1581 0.080 Uiso 1 2 a d R . .
C23 C -0.5416(5) -0.6007(3) 0.0125(4) 0.0295(13) Uani 1 2 a d . . .
H23A H -0.5012 -0.5710 0.0853 0.080 Uiso 1 2 a d R . .
H23B H -0.4882 -0.6417 0.0047 0.080 Uiso 1 2 a d R . .
C24 C -0.6439(5) -0.6510(4) 0.0139(5) 0.0415(15) Uani 1 2 a d . . .
H24A H -0.6166 -0.6922 0.0768 0.080 Uiso 1 2 a d R . .
H24B H -0.6967 -0.6103 0.0233 0.080 Uiso 1 2 a d R . .
H24C H -0.6836 -0.6818 -0.0581 0.080 Uiso 1 2 a d R . .
C25 C -0.6759(4) -0.4713(3) -0.0954(4) 0.0262(12) Uani 1 2 a d . . .
H25A H -0.6669 -0.4168 -0.1280 0.080 Uiso 1 2 a d R . .
H25B H -0.6678 -0.4594 -0.0187 0.080 Uiso 1 2 a d R . .
C26 C -0.8006(5) -0.5060(4) -0.1695(5) 0.0383(15) Uani 1 2 a d . . .
H26A H -0.8568 -0.4635 -0.1707 0.080 Uiso 1 2 a d R . .
H26B H -0.8108 -0.5166 -0.2471 0.080 Uiso 1 2 a d R . .
H26C H -0.8117 -0.5598 -0.1365 0.080 Uiso 1 2 a d R . .
C27 C -0.4577(4) -0.5678(3) -0.2629(4) 0.0213(11) Uani 1 2 a d . . .
C28 C -0.4745(5) -0.5665(4) -0.3783(4) 0.0313(13) Uani 1 2 a d . . .
H28A H -0.4868 -0.5117 -0.4188 0.080 Uiso 1 2 a d R . .
C29 C -0.4770(5) -0.6453(4) -0.4350(5) 0.0404(15) Uani 1 2 a d . . .
H29A H -0.4878 -0.6446 -0.5140 0.080 Uiso 1 2 a d R . .
C30 C -0.4631(5) -0.7242(4) -0.3776(5) 0.0398(16) Uani 1 2 a d . . .
H30A H -0.4653 -0.7784 -0.4167 0.080 Uiso 1 2 a d R . .
C31 C -0.4465(5) -0.7261(4) -0.2635(6) 0.0353(16) Uani 1 2 a d . . .
H31A H -0.4363 -0.7811 -0.2237 0.080 Uiso 1 2 a d R . .
C32 C -0.4438(4) -0.6474(3) -0.2068(4) 0.0255(12) Uani 1 2 a d . . .
H32A H -0.4337 -0.6486 -0.1281 0.080 Uiso 1 2 a d R . .
C33 C -0.5754(3) -0.4012(5) -0.2834(3) 0.0226(9) Uani 1 2 a d . . .
C34 C -0.5823(5) -0.3130(3) -0.2619(4) 0.0290(13) Uani 1 2 a d . . .
H34A H -0.5148 -0.2839 -0.2049 0.080 Uiso 1 2 a d R . .
C35 C -0.6866(5) -0.2665(4) -0.3187(5) 0.0373(14) Uani 1 2 a d . . .
H35A H -0.6892 -0.2049 -0.3049 0.080 Uiso 1 2 a d R . .
C36 C -0.7850(5) -0.3093(4) -0.3947(5) 0.0399(15) Uani 1 2 a d . . .
H36A H -0.8568 -0.2775 -0.4335 0.080 Uiso 1 2 a d R . .
C37 C -0.7804(4) -0.3957(5) -0.4158(4) 0.0379(13) Uani 1 2 a d . . .
H37A H -0.8507 -0.4249 -0.4677 0.080 Uiso 1 2 a d R . .
C38 C -0.6745(5) -0.4440(4) -0.3624(4) 0.0305(13) Uani 1 2 a d . . .
H38A H -0.6715 -0.5050 -0.3795 0.080 Uiso 1 2 a d R . .
C39 C -0.1865(4) -0.5978(3) 0.0091(4) 0.0201(11) Uani 1 2 a d . . .
C40 C -0.1689(4) -0.6407(3) -0.0776(4) 0.0295(13) Uani 1 2 a d . . .
H40A H -0.1555 -0.6071 -0.1340 0.080 Uiso 1 2 a d R . .
C41 C -0.1695(5) -0.7317(3) -0.0814(5) 0.0341(14) Uani 1 2 a d . . .
H41A H -0.1545 -0.7614 -0.1396 0.080 Uiso 1 2 a d R . .
C42 C -0.1885(5) -0.7791(4) -0.0001(6) 0.0404(15) Uani 1 2 a d . . .
H42A H -0.1927 -0.8419 -0.0056 0.080 Uiso 1 2 a d R . .
C43 C -0.2060(6) -0.7378(3) 0.0870(5) 0.0411(15) Uani 1 2 a d . . .
H43A H -0.2171 -0.7713 0.1447 0.080 Uiso 1 2 a d R . .
C44 C -0.2040(5) -0.6457(3) 0.0921(4) 0.0327(13) Uani 1 2 a d . . .
H44A H -0.2150 -0.6159 0.1526 0.080 Uiso 1 2 a d R . .
C45 C -0.0219(4) -0.4657(3) 0.1094(4) 0.0202(11) Uani 1 2 a d . . .
C46 C 0.0636(5) -0.5044(3) 0.0823(4) 0.0286(13) Uani 1 2 a d . . .
H46A H 0.0403 -0.5407 0.0147 0.080 Uiso 1 2 a d R . .
C47 C 0.1817(5) -0.4903(4) 0.1524(5) 0.0339(14) Uani 1 2 a d . . .
H47A H 0.2394 -0.5158 0.1323 0.080 Uiso 1 2 a d R . .
C48 C 0.2171(5) -0.4402(4) 0.2516(5) 0.0350(14) Uani 1 2 a d . . .
H48A H 0.2985 -0.4304 0.3003 0.080 Uiso 1 2 a d R . .
C49 C 0.1336(4) -0.4048(5) 0.2800(4) 0.0343(11) Uani 1 2 a d . . .
H49A H 0.1579 -0.3709 0.3498 0.080 Uiso 1 2 a d R . .
C50 C 0.0149(4) -0.4162(4) 0.2107(4) 0.0247(13) Uani 1 2 a d . . .
H50A H -0.0414 -0.3903 0.2325 0.080 Uiso 1 2 a d R . .
B1 B -0.5214(6) -0.9973(5) -0.3050(5) 0.0367(17) Uani 1 2 a d . . .
F1 F -0.4560(3) -0.9449(2) -0.2114(2) 0.0429(9) Uani 1 2 a d . . .
F2 F -0.5234(4) -0.9591(3) -0.4048(3) 0.0645(11) Uani 1 2 a d . . .
F3 F -0.6335(3) -1.0058(3) -0.3139(4) 0.0752(13) Uani 1 2 a d . . .
F4 F -0.4708(4) -1.0790(3) -0.2894(3) 0.0640(13) Uani 1 2 a d . . .
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'
B B 0.0013 0.0007 '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'
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
C5 Rh1 C6 35.9(2) . . ?
C5 Rh1 P2 94.42(14) . . ?
C6 Rh1 P2 89.92(14) . . ?
C5 Rh1 C2 79.50(19) . . ?
C6 Rh1 C2 93.44(19) . . ?
P2 Rh1 C2 164.07(13) . . ?
C5 Rh1 C1 84.8(2) . . ?
C6 Rh1 C1 77.76(18) . . ?
P2 Rh1 C1 160.00(12) . . ?
C2 Rh1 C1 34.97(18) . . ?
C5 Rh1 P1 156.44(15) . . ?
C6 Rh1 P1 167.55(16) . . ?
P2 Rh1 P1 89.80(5) . . ?
C2 Rh1 P1 90.22(14) . . ?
C1 Rh1 P1 98.86(14) . . ?
O1 P2 C39 103.6(2) . . ?
O1 P2 C45 100.0(2) . . ?
C39 P2 C45 100.1(2) . . ?
O1 P2 Rh1 113.10(13) . . ?
C39 P2 Rh1 118.24(15) . . ?
C45 P2 Rh1 119.07(16) . . ?
N1 P1 C33 103.62(19) . . ?
N1 P1 C27 105.5(2) . . ?
C33 P1 C27 104.0(3) . . ?
N1 P1 Rh1 116.44(14) . . ?
C33 P1 Rh1 118.35(19) . . ?
C27 P1 Rh1 107.57(17) . . ?
C10 O1 P2 117.4(3) . . ?
C12 O2 C11 116.2(4) . . ?
C9 N1 C22 109.9(4) . . ?
C9 N1 P1 118.2(3) . . ?
C22 N1 P1 118.7(3) . . ?
C2 C1 C8 125.3(5) . . ?
C2 C1 Rh1 71.5(3) . . ?
C8 C1 Rh1 111.9(3) . . ?
C2 C1 H1A 113.5 . . ?
C8 C1 H1A 113.6 . . ?
Rh1 C1 H1A 113.6 . . ?
C1 C2 C3 126.8(5) . . ?
C1 C2 Rh1 73.5(3) . . ?
C3 C2 Rh1 105.0(3) . . ?
C1 C2 H2A 113.9 . . ?
C3 C2 H2A 114.6 . . ?
Rh1 C2 H2A 113.5 . . ?
C2 C3 C4 115.2(5) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3B 107.7 . . ?
C4 C3 H3B 107.5 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 112.3(5) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 107.9 . . ?
C5 C4 H4B 110.1 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 125.3(5) . . ?
C6 C5 Rh1 72.2(3) . . ?
C4 C5 Rh1 112.2(3) . . ?
C6 C5 H5A 113.4 . . ?
C4 C5 H5A 113.2 . . ?
Rh1 C5 H5A 113.5 . . ?
C5 C6 C7 127.7(5) . . ?
C5 C6 Rh1 71.9(3) . . ?
C7 C6 Rh1 109.1(3) . . ?
C5 C6 H6A 113.9 . . ?
C7 C6 H6A 113.0 . . ?
Rh1 C6 H6A 112.9 . . ?
C6 C7 C8 113.4(4) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.2 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 112.6(4) . . ?
C1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.4 . . ?
C1 C8 H8B 108.6 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 116.3(4) . . ?
N1 C9 H9A 108.1 . . ?
C10 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
O1 C10 C11 108.2(4) . . ?
O1 C10 C9 111.3(4) . . ?
C11 C10 C9 106.9(4) . . ?
O1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10A 110.0 . . ?
O2 C11 C10 108.9(4) . . ?
O2 C11 H11A 109.4 . . ?
C10 C11 H11A 109.9 . . ?
O2 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 O2 123.0(5) . . ?
C13 C12 C21 122.5(5) . . ?
O2 C12 C21 114.5(5) . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C21 120.1(5) . . ?
C15 C16 C17 121.7(6) . . ?
C21 C16 C17 118.2(6) . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 H19A 121.1 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C12 123.4(5) . . ?
C20 C21 C16 119.3(5) . . ?
C12 C21 C16 117.3(5) . . ?
N1 C22 C25 113.6(4) . . ?
N1 C22 C23 106.8(4) . . ?
C25 C22 C23 113.8(4) . . ?
N1 C22 H22A 107.4 . . ?
C25 C22 H22A 107.6 . . ?
C23 C22 H22A 107.4 . . ?
C24 C23 C22 113.9(4) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 C26 115.4(4) . . ?
C22 C25 H25A 108.0 . . ?
C26 C25 H25A 108.3 . . ?
C22 C25 H25B 108.8 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.2 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.2(5) . . ?
C32 C27 P1 122.6(4) . . ?
C28 C27 P1 118.0(4) . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C32 119.3(6) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.5 . . ?
C27 C32 C31 121.0(5) . . ?
C27 C32 H32A 119.5 . . ?
C31 C32 H32A 119.4 . . ?
C34 C33 C38 119.1(5) . . ?
C34 C33 P1 118.4(4) . . ?
C38 C33 P1 121.6(5) . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34A 119.2 . . ?
C35 C34 H34A 119.6 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 121.5(5) . . ?
C36 C37 H37A 118.9 . . ?
C38 C37 H37A 119.6 . . ?
C33 C38 C37 118.4(6) . . ?
C33 C38 H38A 120.6 . . ?
C37 C38 H38A 121.0 . . ?
C44 C39 C40 120.1(5) . . ?
C44 C39 P2 121.0(4) . . ?
C40 C39 P2 118.8(4) . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40A 120.4 . . ?
C39 C40 H40A 119.6 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 119.9 . . ?
C41 C42 C43 121.1(5) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.3 . . ?
C42 C43 C44 119.2(6) . . ?
C42 C43 H43A 120.7 . . ?
C44 C43 H43A 120.1 . . ?
C39 C44 C43 119.7(5) . . ?
C39 C44 H44A 119.9 . . ?
C43 C44 H44A 120.4 . . ?
C50 C45 C46 118.3(4) . . ?
C50 C45 P2 120.1(4) . . ?
C46 C45 P2 121.6(4) . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.8 . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 120.1 . . ?
C49 C48 C47 118.8(5) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.8 . . ?
C48 C49 C50 122.1(5) . . ?
C48 C49 H49A 119.0 . . ?
C50 C49 H49A 118.9 . . ?
C49 C50 C45 119.6(5) . . ?
C49 C50 H50A 120.2 . . ?
C45 C50 H50A 120.2 . . ?
F4 B1 F1 109.3(5) . . ?
F4 B1 F3 109.1(6) . . ?
F1 B1 F3 109.6(5) . . ?
F4 B1 F2 109.3(5) . . ?
F1 B1 F2 108.6(5) . . ?
F3 B1 F2 110.9(5) . . ?
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 C5 2.228(5) . ?
Rh1 C6 2.232(5) . ?
Rh1 P2 2.2849(14) . ?
Rh1 C2 2.290(4) . ?
Rh1 C1 2.316(4) . ?
Rh1 P1 2.3440(15) . ?
P2 O1 1.626(4) . ?
P2 C39 1.806(5) . ?
P2 C45 1.827(5) . ?
P1 N1 1.699(4) . ?
P1 C33 1.836(5) . ?
P1 C27 1.846(5) . ?
O1 C10 1.447(5) . ?
O2 C12 1.389(6) . ?
O2 C11 1.439(6) . ?
N1 C9 1.479(6) . ?
N1 C22 1.517(6) . ?
C1 C2 1.384(7) . ?
C1 C8 1.502(7) . ?
C1 H1A 0.9600 . ?
C2 C3 1.482(8) . ?
C2 H2A 0.9600 . ?
C3 C4 1.539(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 C5 1.527(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 C6 1.374(8) . ?
C5 H5A 0.9599 . ?
C6 C7 1.507(8) . ?
C6 H6A 0.9600 . ?
C7 C8 1.529(7) . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
C9 C10 1.537(7) . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9599 . ?
C10 C11 1.507(6) . ?
C10 H10A 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C12 C13 1.355(8) . ?
C12 C21 1.428(7) . ?
C13 C14 1.425(7) . ?
C13 H13A 0.9600 . ?
C14 C15 1.369(9) . ?
C14 H14A 0.9600 . ?
C15 C16 1.409(9) . ?
C15 H15A 0.9601 . ?
C16 C21 1.429(8) . ?
C16 C17 1.431(9) . ?
C17 C18 1.376(10) . ?
C17 H17A 0.9601 . ?
C18 C19 1.406(9) . ?
C18 H18A 0.9600 . ?
C19 C20 1.396(8) . ?
C19 H19A 0.9600 . ?
C20 C21 1.391(8) . ?
C20 H20A 0.9600 . ?
C22 C25 1.533(7) . ?
C22 C23 1.549(7) . ?
C22 H22A 0.9599 . ?
C23 C24 1.518(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9600 . ?
C25 C26 1.545(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9599 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.382(7) . ?
C27 C28 1.400(7) . ?
C28 C29 1.397(8) . ?
C28 H28A 0.9600 . ?
C29 C30 1.382(8) . ?
C29 H29A 0.9600 . ?
C30 C31 1.384(9) . ?
C30 H30A 0.9600 . ?
C31 C32 1.397(8) . ?
C31 H31A 0.9599 . ?
C32 H32A 0.9600 . ?
C33 C34 1.382(9) . ?
C33 C38 1.390(7) . ?
C34 C35 1.398(8) . ?
C34 H34A 0.9599 . ?
C35 C36 1.371(8) . ?
C35 H35A 0.9599 . ?
C36 C37 1.352(10) . ?
C36 H36A 0.9600 . ?
C37 C38 1.424(8) . ?
C37 H37A 0.9600 . ?
C38 H38A 0.9601 . ?
C39 C44 1.386(7) . ?
C39 C40 1.388(7) . ?
C40 C41 1.388(7) . ?
C40 H40A 0.9599 . ?
C41 C42 1.373(8) . ?
C41 H41A 0.9600 . ?
C42 C43 1.382(9) . ?
C42 H42A 0.9599 . ?
C43 C44 1.405(7) . ?
C43 H43A 0.9600 . ?
C44 H44A 0.9600 . ?
C45 C50 1.395(7) . ?
C45 C46 1.407(8) . ?
C46 C47 1.392(8) . ?
C46 H46A 0.9601 . ?
C47 C48 1.380(8) . ?
C47 H47A 0.9600 . ?
C48 C49 1.375(8) . ?
C48 H48A 0.9601 . ?
C49 C50 1.390(7) . ?
C49 H49A 0.9599 . ?
C50 H50A 0.9600 . ?
B1 F4 1.377(8) . ?
B1 F1 1.379(7) . ?
B1 F3 1.386(8) . ?
B1 F2 1.396(8) . ?
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
C5 Rh1 P2 O1 142.8(2) . . . . ?
C6 Rh1 P2 O1 107.2(2) . . . . ?
C2 Rh1 P2 O1 -150.5(5) . . . . ?
C1 Rh1 P2 O1 55.8(4) . . . . ?
P1 Rh1 P2 O1 -60.38(15) . . . . ?
C5 Rh1 P2 C39 -95.8(2) . . . . ?
C6 Rh1 P2 C39 -131.5(3) . . . . ?
C2 Rh1 P2 C39 -29.1(6) . . . . ?
C1 Rh1 P2 C39 177.1(5) . . . . ?
P1 Rh1 P2 C39 60.9(2) . . . . ?
C5 Rh1 P2 C45 25.9(2) . . . . ?
C6 Rh1 P2 C45 -9.8(2) . . . . ?
C2 Rh1 P2 C45 92.6(6) . . . . ?
C1 Rh1 P2 C45 -61.2(5) . . . . ?
P1 Rh1 P2 C45 -177.31(19) . . . . ?
C5 Rh1 P1 N1 132.1(4) . . . . ?
C6 Rh1 P1 N1 -57.2(7) . . . . ?
P2 Rh1 P1 N1 31.52(16) . . . . ?
C2 Rh1 P1 N1 -164.4(2) . . . . ?
C1 Rh1 P1 N1 -130.4(2) . . . . ?
C5 Rh1 P1 C33 -103.3(4) . . . . ?
C6 Rh1 P1 C33 67.4(7) . . . . ?
P2 Rh1 P1 C33 156.1(2) . . . . ?
C2 Rh1 P1 C33 -39.9(2) . . . . ?
C1 Rh1 P1 C33 -5.8(2) . . . . ?
C5 Rh1 P1 C27 14.1(4) . . . . ?
C6 Rh1 P1 C27 -175.2(6) . . . . ?
P2 Rh1 P1 C27 -86.53(17) . . . . ?
C2 Rh1 P1 C27 77.5(2) . . . . ?
C1 Rh1 P1 C27 111.6(2) . . . . ?
C39 P2 O1 C10 -135.3(3) . . . . ?
C45 P2 O1 C10 121.6(3) . . . . ?
Rh1 P2 O1 C10 -6.1(3) . . . . ?
C33 P1 N1 C9 -81.9(4) . . . . ?
C27 P1 N1 C9 169.1(3) . . . . ?
Rh1 P1 N1 C9 49.9(4) . . . . ?
C33 P1 N1 C22 55.2(4) . . . . ?
C27 P1 N1 C22 -53.9(4) . . . . ?
Rh1 P1 N1 C22 -173.0(3) . . . . ?
C5 Rh1 C1 C2 79.0(3) . . . . ?
C6 Rh1 C1 C2 114.7(4) . . . . ?
P2 Rh1 C1 C2 167.8(3) . . . . ?
P1 Rh1 C1 C2 -77.5(3) . . . . ?
C5 Rh1 C1 C8 -42.4(4) . . . . ?
C6 Rh1 C1 C8 -6.8(4) . . . . ?
P2 Rh1 C1 C8 46.3(7) . . . . ?
C2 Rh1 C1 C8 -121.4(6) . . . . ?
P1 Rh1 C1 C8 161.0(4) . . . . ?
C8 C1 C2 C3 7.5(7) . . . . ?
Rh1 C1 C2 C3 -96.7(5) . . . . ?
C8 C1 C2 Rh1 104.2(4) . . . . ?
C5 Rh1 C2 C1 -96.1(4) . . . . ?
C6 Rh1 C2 C1 -62.8(4) . . . . ?
P2 Rh1 C2 C1 -164.7(4) . . . . ?
P1 Rh1 C2 C1 105.3(3) . . . . ?
C5 Rh1 C2 C3 28.6(4) . . . . ?
C6 Rh1 C2 C3 61.8(4) . . . . ?
P2 Rh1 C2 C3 -40.1(8) . . . . ?
C1 Rh1 C2 C3 124.6(5) . . . . ?
P1 Rh1 C2 C3 -130.1(4) . . . . ?
C1 C2 C3 C4 36.3(8) . . . . ?
Rh1 C2 C3 C4 -44.1(6) . . . . ?
C2 C3 C4 C5 37.6(8) . . . . ?
C3 C4 C5 C6 -92.8(6) . . . . ?
C3 C4 C5 Rh1 -9.4(6) . . . . ?
P2 Rh1 C5 C6 -83.7(3) . . . . ?
C2 Rh1 C5 C6 111.1(3) . . . . ?
C1 Rh1 C5 C6 76.2(3) . . . . ?
P1 Rh1 C5 C6 176.6(3) . . . . ?
C6 Rh1 C5 C4 -121.7(6) . . . . ?
P2 Rh1 C5 C4 154.6(4) . . . . ?
C2 Rh1 C5 C4 -10.6(4) . . . . ?
C1 Rh1 C5 C4 -45.5(4) . . . . ?
P1 Rh1 C5 C4 54.9(6) . . . . ?
C4 C5 C6 C7 4.5(9) . . . . ?
Rh1 C5 C6 C7 -100.5(5) . . . . ?
C4 C5 C6 Rh1 105.0(5) . . . . ?
P2 Rh1 C6 C5 97.7(3) . . . . ?
C2 Rh1 C6 C5 -66.8(3) . . . . ?
C1 Rh1 C6 C5 -98.2(3) . . . . ?
P1 Rh1 C6 C5 -173.7(5) . . . . ?
C5 Rh1 C6 C7 124.5(5) . . . . ?
P2 Rh1 C6 C7 -137.8(4) . . . . ?
C2 Rh1 C6 C7 57.8(4) . . . . ?
C1 Rh1 C6 C7 26.3(4) . . . . ?
P1 Rh1 C6 C7 -49.1(8) . . . . ?
C5 C6 C7 C8 37.8(8) . . . . ?
Rh1 C6 C7 C8 -43.6(6) . . . . ?
C2 C1 C8 C7 -96.4(6) . . . . ?
Rh1 C1 C8 C7 -14.1(6) . . . . ?
C6 C7 C8 C1 38.7(7) . . . . ?
C22 N1 C9 C10 159.9(4) . . . . ?
P1 N1 C9 C10 -59.5(5) . . . . ?
P2 O1 C10 C11 -146.6(3) . . . . ?
P2 O1 C10 C9 96.3(4) . . . . ?
N1 C9 C10 O1 -44.7(6) . . . . ?
N1 C9 C10 C11 -162.6(4) . . . . ?
C12 O2 C11 C10 175.2(4) . . . . ?
O1 C10 C11 O2 74.3(5) . . . . ?
C9 C10 C11 O2 -165.8(4) . . . . ?
C11 O2 C12 C13 -3.4(7) . . . . ?
C11 O2 C12 C21 176.2(4) . . . . ?
O2 C12 C13 C14 -179.9(4) . . . . ?
C21 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -2.8(8) . . . . ?
C13 C14 C15 C16 3.0(9) . . . . ?
C14 C15 C16 C21 -0.9(8) . . . . ?
C14 C15 C16 C17 179.8(5) . . . . ?
C15 C16 C17 C18 177.9(6) . . . . ?
C21 C16 C17 C18 -1.4(8) . . . . ?
C16 C17 C18 C19 3.1(9) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C12 -176.7(5) . . . . ?
C19 C20 C21 C16 2.7(8) . . . . ?
C13 C12 C21 C20 -179.1(5) . . . . ?
O2 C12 C21 C20 1.3(7) . . . . ?
C13 C12 C21 C16 1.4(7) . . . . ?
O2 C12 C21 C16 -178.2(4) . . . . ?
C15 C16 C21 C20 179.2(5) . . . . ?
C17 C16 C21 C20 -1.4(7) . . . . ?
C15 C16 C21 C12 -1.3(7) . . . . ?
C17 C16 C21 C12 178.1(4) . . . . ?
C9 N1 C22 C25 45.3(5) . . . . ?
P1 N1 C22 C25 -95.1(4) . . . . ?
C9 N1 C22 C23 -81.0(4) . . . . ?
P1 N1 C22 C23 138.6(3) . . . . ?
N1 C22 C23 C24 176.1(4) . . . . ?
C25 C22 C23 C24 50.0(6) . . . . ?
N1 C22 C25 C26 150.7(4) . . . . ?
C23 C22 C25 C26 -86.9(5) . . . . ?
N1 P1 C27 C32 -21.6(5) . . . . ?
C33 P1 C27 C32 -130.4(4) . . . . ?
Rh1 P1 C27 C32 103.3(4) . . . . ?
N1 P1 C27 C28 163.2(4) . . . . ?
C33 P1 C27 C28 54.4(5) . . . . ?
Rh1 P1 C27 C28 -71.9(4) . . . . ?
C32 C27 C28 C29 -0.1(8) . . . . ?
P1 C27 C28 C29 175.3(4) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C29 C30 C31 C32 -0.1(9) . . . . ?
C28 C27 C32 C31 -0.1(8) . . . . ?
P1 C27 C32 C31 -175.2(4) . . . . ?
C30 C31 C32 C27 0.2(9) . . . . ?
N1 P1 C33 C34 80.4(4) . . . . ?
C27 P1 C33 C34 -169.5(4) . . . . ?
Rh1 P1 C33 C34 -50.2(4) . . . . ?
N1 P1 C33 C38 -88.6(4) . . . . ?
C27 P1 C33 C38 21.6(5) . . . . ?
Rh1 P1 C33 C38 140.8(4) . . . . ?
C38 C33 C34 C35 -0.6(7) . . . . ?
P1 C33 C34 C35 -169.8(4) . . . . ?
C33 C34 C35 C36 2.1(9) . . . . ?
C34 C35 C36 C37 -1.2(9) . . . . ?
C35 C36 C37 C38 -1.1(9) . . . . ?
C34 C33 C38 C37 -1.7(7) . . . . ?
P1 C33 C38 C37 167.2(4) . . . . ?
C36 C37 C38 C33 2.6(8) . . . . ?
O1 P2 C39 C44 -15.7(5) . . . . ?
C45 P2 C39 C44 87.3(4) . . . . ?
Rh1 P2 C39 C44 -141.7(4) . . . . ?
O1 P2 C39 C40 167.8(4) . . . . ?
C45 P2 C39 C40 -89.2(4) . . . . ?
Rh1 P2 C39 C40 41.8(4) . . . . ?
C44 C39 C40 C41 0.2(7) . . . . ?
P2 C39 C40 C41 176.8(4) . . . . ?
C39 C40 C41 C42 0.7(8) . . . . ?
C40 C41 C42 C43 -0.7(9) . . . . ?
C41 C42 C43 C44 -0.1(9) . . . . ?
C40 C39 C44 C43 -1.1(8) . . . . ?
P2 C39 C44 C43 -177.5(4) . . . . ?
C42 C43 C44 C39 1.0(9) . . . . ?
O1 P2 C45 C50 -18.9(4) . . . . ?
C39 P2 C45 C50 -124.8(4) . . . . ?
Rh1 P2 C45 C50 104.8(4) . . . . ?
O1 P2 C45 C46 160.6(4) . . . . ?
C39 P2 C45 C46 54.7(4) . . . . ?
Rh1 P2 C45 C46 -75.8(4) . . . . ?
C50 C45 C46 C47 -2.9(7) . . . . ?
P2 C45 C46 C47 177.7(4) . . . . ?
C45 C46 C47 C48 1.9(8) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C50 -1.5(10) . . . . ?
C48 C49 C50 C45 0.5(10) . . . . ?
C46 C45 C50 C49 1.7(7) . . . . ?
P2 C45 C50 C49 -178.9(5) . . . . ?
