#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001149.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_7001149
loop_
_publ_author_name
'Field, Leslie D.'
'Messerle, Barbara A.'
'Vuong, Khuong Q.'
'Turner, Peter'
_publ_section_title
;
 Rhodium(I) and iridium(I) complexes containing bidentate
 phosphine-imidazolyl donor ligands as catalysts for the hydroamination
 and hydrothiolation of alkynes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3599
_journal_page_last               3614
_journal_paper_doi               10.1039/b821188d
_journal_year                    2009
_chemical_formula_sum            'C51 H53 B Cl2 N2 P Rh'
_chemical_formula_weight         909.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 108.354(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.459(4)
_cell_length_b                   27.437(8)
_cell_length_c                   11.669(3)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.458
_cell_measurement_theta_min      2.303
_cell_volume                     4394(2)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997)
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42551
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         159
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965)
XPREP (Bruker, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.03P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                7358
_reflns_number_total             10445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821188d.txt
_cod_data_source_block           bam13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7001149
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 0.793710(13) 0.090849(6) -0.000886(15) 0.01851(5) Uani 1 1 d . . .
P1 P 0.79402(4) 0.13053(2) 0.17112(5) 0.01982(13) Uani 1 1 d . . .
N1 N 0.94291(13) 0.11045(6) 0.03429(16) 0.0212(4) Uani 1 1 d . . .
N2 N 1.09352(13) 0.13784(6) 0.11117(17) 0.0230(4) Uani 1 1 d . . .
C1 C 0.80743(18) 0.03065(8) -0.12378(19) 0.0252(5) Uani 1 1 d . . .
H1 H 0.8761 0.0229 -0.1191 0.030 Uiso 1 1 calc R . .
C2 C 0.76866(18) 0.06988(8) -0.1956(2) 0.0259(5) Uani 1 1 d . . .
H2 H 0.8143 0.0858 -0.2331 0.031 Uiso 1 1 calc R . .
C3 C 0.66203(19) 0.07440(9) -0.2690(2) 0.0323(6) Uani 1 1 d . . .
H3A H 0.6333 0.0414 -0.2871 0.039 Uiso 1 1 calc R . .
H3B H 0.6565 0.0906 -0.3468 0.039 Uiso 1 1 calc R . .
C4 C 0.60446(19) 0.10381(9) -0.2022(2) 0.0357(6) Uani 1 1 d . . .
H4A H 0.6105 0.1389 -0.2178 0.043 Uiso 1 1 calc R . .
H4B H 0.5347 0.0950 -0.2351 0.043 Uiso 1 1 calc R . .
C5 C 0.63856(17) 0.09524(9) -0.0678(2) 0.0280(5) Uani 1 1 d . . .
H5 H 0.6101 0.1184 -0.0219 0.034 Uiso 1 1 calc R . .
C6 C 0.66470(17) 0.05026(8) -0.0109(2) 0.0271(5) Uani 1 1 d . . .
H6 H 0.6517 0.0477 0.0681 0.032 Uiso 1 1 calc R . .
C7 C 0.65627(18) 0.00177(8) -0.0776(2) 0.0308(6) Uani 1 1 d . . .
H7A H 0.6030 0.0040 -0.1553 0.037 Uiso 1 1 calc R . .
H7B H 0.6390 -0.0241 -0.0288 0.037 Uiso 1 1 calc R . .
C8 C 0.75056(18) -0.01229(8) -0.1021(2) 0.0294(6) Uani 1 1 d . . .
H8A H 0.7921 -0.0310 -0.0323 0.035 Uiso 1 1 calc R . .
H8B H 0.7345 -0.0339 -0.1737 0.035 Uiso 1 1 calc R . .
C9 C 0.99333(18) 0.10405(8) -0.0482(2) 0.0260(5) Uani 1 1 d . . .
H9 H 0.9670 0.0898 -0.1259 0.031 Uiso 1 1 calc R . .
C10 C 1.08490(18) 0.12105(8) -0.0021(2) 0.0266(5) Uani 1 1 d . . .
H10 H 1.1338 0.1213 -0.0406 0.032 Uiso 1 1 calc R . .
C11 C 1.00726(16) 0.13145(8) 0.1308(2) 0.0198(5) Uani 1 1 d . . .
C12 C 0.99441(17) 0.14962(8) 0.2454(2) 0.0247(5) Uani 1 1 d . . .
H12A H 0.9824 0.1852 0.2371 0.030 Uiso 1 1 calc R . .
H12B H 1.0566 0.1448 0.3110 0.030 Uiso 1 1 calc R . .
C13 C 0.91315(16) 0.12661(8) 0.28474(19) 0.0231(5) Uani 1 1 d . . .
H13A H 0.9104 0.1430 0.3592 0.028 Uiso 1 1 calc R . .
H13B H 0.9290 0.0919 0.3044 0.028 Uiso 1 1 calc R . .
C14 C 1.18005(17) 0.16205(9) 0.1924(2) 0.0332(6) Uani 1 1 d . . .
H14A H 1.1649 0.1963 0.2024 0.050 Uiso 1 1 calc R . .
H14B H 1.2336 0.1602 0.1579 0.050 Uiso 1 1 calc R . .
H14C H 1.1994 0.1458 0.2712 0.050 Uiso 1 1 calc R . .
C15 C 0.76738(16) 0.19555(8) 0.15363(19) 0.0201(5) Uani 1 1 d . . .
C16 C 0.72346(17) 0.21474(8) 0.0386(2) 0.0262(5) Uani 1 1 d . . .
H16 H 0.7073 0.1938 -0.0297 0.031 Uiso 1 1 calc R . .
C17 C 0.70322(18) 0.26410(9) 0.0235(2) 0.0307(6) Uani 1 1 d . . .
H17 H 0.6726 0.2767 -0.0552 0.037 Uiso 1 1 calc R . .
C18 C 0.72691(18) 0.29500(9) 0.1210(2) 0.0321(6) Uani 1 1 d . . .
H18 H 0.7131 0.3288 0.1098 0.039 Uiso 1 1 calc R . .
C19 C 0.77106(18) 0.27662(9) 0.2359(2) 0.0315(6) Uani 1 1 d . . .
H19 H 0.7878 0.2979 0.3035 0.038 Uiso 1 1 calc R . .
C20 C 0.79097(17) 0.22716(8) 0.2523(2) 0.0263(5) Uani 1 1 d . . .
H20 H 0.8209 0.2147 0.3314 0.032 Uiso 1 1 calc R . .
C21 C 0.71494(16) 0.10677(8) 0.25228(19) 0.0221(5) Uani 1 1 d . . .
C22 C 0.63242(17) 0.13125(9) 0.2588(2) 0.0285(6) Uani 1 1 d . . .
H22 H 0.6167 0.1624 0.2224 0.034 Uiso 1 1 calc R . .
C23 C 0.57303(19) 0.11031(10) 0.3182(2) 0.0375(6) Uani 1 1 d . . .
H23 H 0.5171 0.1273 0.3229 0.045 Uiso 1 1 calc R . .
C24 C 0.59465(19) 0.06499(10) 0.3706(2) 0.0372(6) Uani 1 1 d . . .
H24 H 0.5537 0.0508 0.4111 0.045 Uiso 1 1 calc R . .
C25 C 0.67568(19) 0.04021(10) 0.3642(2) 0.0375(6) Uani 1 1 d . . .
H25 H 0.6904 0.0089 0.3999 0.045 Uiso 1 1 calc R . .
C26 C 0.73534(18) 0.06085(9) 0.3060(2) 0.0330(6) Uani 1 1 d . . .
H26 H 0.7913 0.0436 0.3023 0.040 Uiso 1 1 calc R . .
C27 C 0.26040(15) 0.13995(7) -0.20189(19) 0.0185(5) Uani 1 1 d . . .
C28 C 0.34100(16) 0.11039(8) -0.1433(2) 0.0237(5) Uani 1 1 d . . .
H28 H 0.3533 0.0824 -0.1842 0.028 Uiso 1 1 calc R . .
C29 C 0.40332(17) 0.12045(8) -0.0281(2) 0.0262(5) Uani 1 1 d . . .
H29 H 0.4562 0.0992 0.0085 0.031 Uiso 1 1 calc R . .
C30 C 0.38860(18) 0.16131(9) 0.0336(2) 0.0288(6) Uani 1 1 d . . .
H30 H 0.4306 0.1682 0.1126 0.035 Uiso 1 1 calc R . .
C31 C 0.31161(18) 0.19190(9) -0.0220(2) 0.0279(6) Uani 1 1 d . . .
H31 H 0.3009 0.2203 0.0187 0.034 Uiso 1 1 calc R . .
C32 C 0.24977(16) 0.18141(8) -0.13720(19) 0.0217(5) Uani 1 1 d . . .
H32 H 0.1980 0.2033 -0.1736 0.026 Uiso 1 1 calc R . .
C33 C 0.11530(16) 0.17282(7) -0.39313(19) 0.0187(5) Uani 1 1 d . . .
C34 C 0.13318(17) 0.20244(8) -0.48151(19) 0.0226(5) Uani 1 1 d . . .
H34 H 0.1867 0.1948 -0.5091 0.027 Uiso 1 1 calc R . .
C35 C 0.07524(18) 0.24279(8) -0.5307(2) 0.0281(6) Uani 1 1 d . . .
H35 H 0.0895 0.2617 -0.5913 0.034 Uiso 1 1 calc R . .
C36 C -0.00235(17) 0.25533(8) -0.4920(2) 0.0286(6) Uani 1 1 d . . .
H36 H -0.0420 0.2826 -0.5257 0.034 Uiso 1 1 calc R . .
C37 C -0.02166(17) 0.22738(8) -0.4030(2) 0.0277(5) Uani 1 1 d . . .
H37 H -0.0744 0.2357 -0.3746 0.033 Uiso 1 1 calc R . .
C38 C 0.03594(17) 0.18757(8) -0.3558(2) 0.0240(5) Uani 1 1 d . . .
H38 H 0.0213 0.1691 -0.2948 0.029 Uiso 1 1 calc R . .
C39 C 0.11084(16) 0.08082(7) -0.31335(18) 0.0180(5) Uani 1 1 d . . .
C40 C 0.01515(17) 0.07437(8) -0.3892(2) 0.0259(5) Uani 1 1 d . . .
H40 H -0.0101 0.0969 -0.4532 0.031 Uiso 1 1 calc R . .
C41 C -0.04492(17) 0.03672(8) -0.3760(2) 0.0284(6) Uani 1 1 d . . .
H41 H -0.1092 0.0338 -0.4304 0.034 Uiso 1 1 calc R . .
C42 C -0.01064(17) 0.00350(8) -0.2832(2) 0.0233(5) Uani 1 1 d . . .
H42 H -0.0512 -0.0222 -0.2726 0.028 Uiso 1 1 calc R . .
C43 C 0.08315(17) 0.00818(8) -0.2066(2) 0.0232(5) Uani 1 1 d . . .
H43 H 0.1078 -0.0146 -0.1429 0.028 Uiso 1 1 calc R . .
C44 C 0.14213(16) 0.04611(7) -0.22196(19) 0.0205(5) Uani 1 1 d . . .
H44 H 0.2066 0.0485 -0.1677 0.025 Uiso 1 1 calc R . .
C45 C 0.24122(16) 0.10568(7) -0.42492(19) 0.0182(5) Uani 1 1 d . . .
C46 C 0.20119(17) 0.07129(8) -0.51534(19) 0.0222(5) Uani 1 1 d . . .
H46 H 0.1381 0.0587 -0.5241 0.027 Uiso 1 1 calc R . .
C47 C 0.25014(17) 0.05482(8) -0.5928(2) 0.0269(5) Uani 1 1 d . . .
H47 H 0.2202 0.0314 -0.6530 0.032 Uiso 1 1 calc R . .
C48 C 0.34210(17) 0.07224(9) -0.5833(2) 0.0271(5) Uani 1 1 d . . .
H48 H 0.3759 0.0608 -0.6358 0.033 Uiso 1 1 calc R . .
C49 C 0.38345(17) 0.10648(9) -0.4960(2) 0.0270(5) Uani 1 1 d . . .
H49 H 0.4463 0.1191 -0.4882 0.032 Uiso 1 1 calc R . .
C50 C 0.33337(17) 0.12266(8) -0.4193(2) 0.0247(5) Uani 1 1 d . . .
H50 H 0.3634 0.1464 -0.3601 0.030 Uiso 1 1 calc R . .
B1 B 0.18208(18) 0.12523(9) -0.3338(2) 0.0188(5) Uani 1 1 d . . .
C51 C 0.4346(3) 0.23187(10) -0.2040(4) 0.0736(12) Uani 1 1 d . . .
H51A H 0.4573 0.2078 -0.1378 0.088 Uiso 1 1 calc R . .
H51B H 0.3721 0.2199 -0.2599 0.088 Uiso 1 1 calc R . .
Cl1 Cl 0.51927(5) 0.23462(2) -0.28121(6) 0.03991(17) Uani 1 1 d . . .
Cl2 Cl 0.41395(6) 0.28730(2) -0.14292(7) 0.04732(19) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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'
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 N1 159.85(8) . . ?
C5 Rh1 C6 38.09(9) . . ?
N1 Rh1 C6 161.98(8) . . ?
C5 Rh1 C1 95.87(9) . . ?
N1 Rh1 C1 91.20(8) . . ?
C6 Rh1 C1 80.37(9) . . ?
C5 Rh1 C2 80.17(9) . . ?
N1 Rh1 C2 95.16(8) . . ?
C6 Rh1 C2 87.22(9) . . ?
C1 Rh1 C2 35.50(8) . . ?
C5 Rh1 P1 90.32(7) . . ?
N1 Rh1 P1 89.35(5) . . ?
C6 Rh1 P1 93.24(7) . . ?
C1 Rh1 P1 160.07(6) . . ?
C2 Rh1 P1 163.96(6) . . ?
C13 P1 C21 101.88(10) . . ?
C13 P1 C15 104.95(10) . . ?
C21 P1 C15 105.28(10) . . ?
C13 P1 Rh1 110.65(8) . . ?
C21 P1 Rh1 117.34(8) . . ?
C15 P1 Rh1 115.25(7) . . ?
C11 N1 C9 105.00(18) . . ?
C11 N1 Rh1 131.34(15) . . ?
C9 N1 Rh1 123.64(15) . . ?
C11 N2 C10 108.21(19) . . ?
C11 N2 C14 126.5(2) . . ?
C10 N2 C14 125.2(2) . . ?
C2 C1 C8 125.3(2) . . ?
C2 C1 Rh1 73.14(13) . . ?
C8 C1 Rh1 107.89(15) . . ?
C2 C1 H1 114.2 . . ?
C8 C1 H1 114.2 . . ?
Rh1 C1 H1 114.2 . . ?
C1 C2 C3 123.9(2) . . ?
C1 C2 Rh1 71.36(13) . . ?
C3 C2 Rh1 111.14(16) . . ?
C1 C2 H2 114.2 . . ?
C3 C2 H2 114.2 . . ?
Rh1 C2 H2 114.2 . . ?
C2 C3 C4 111.9(2) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 113.2(2) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 125.7(2) . . ?
C6 C5 Rh1 71.34(13) . . ?
C4 C5 Rh1 110.57(16) . . ?
C6 C5 H5 113.8 . . ?
C4 C5 H5 113.8 . . ?
Rh1 C5 H5 113.8 . . ?
C5 C6 C7 124.2(2) . . ?
C5 C6 Rh1 70.57(13) . . ?
C7 C6 Rh1 114.14(16) . . ?
C5 C6 H6 113.6 . . ?
C7 C6 H6 113.6 . . ?
Rh1 C6 H6 113.6 . . ?
C6 C7 C8 112.49(19) . . ?
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 113.67(19) . . ?
C1 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C1 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N1 110.1(2) . . ?
C10 C9 H9 124.9 . . ?
N1 C9 H9 124.9 . . ?
C9 C10 N2 106.4(2) . . ?
C9 C10 H10 126.8 . . ?
N2 C10 H10 126.8 . . ?
N1 C11 N2 110.29(19) . . ?
N1 C11 C12 130.2(2) . . ?
N2 C11 C12 119.4(2) . . ?
C11 C12 C13 117.15(19) . . ?
C11 C12 H12A 108.0 . . ?
C13 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
C13 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 P1 113.51(15) . . ?
C12 C13 H13A 108.9 . . ?
P1 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.6(2) . . ?
C16 C15 P1 119.57(17) . . ?
C20 C15 P1 121.85(17) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 118.3(2) . . ?
C22 C21 P1 123.05(18) . . ?
C26 C21 P1 118.56(17) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C27 C28 114.9(2) . . ?
C32 C27 B1 122.87(19) . . ?
C28 C27 B1 122.17(19) . . ?
C29 C28 C27 122.7(2) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 122.9(2) . . ?
C31 C32 H32 118.6 . . ?
C27 C32 H32 118.6 . . ?
C34 C33 C38 114.7(2) . . ?
C34 C33 B1 123.49(19) . . ?
C38 C33 B1 121.75(19) . . ?
C35 C34 C33 122.5(2) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 118.9(2) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 123.5(2) . . ?
C37 C38 H38 118.2 . . ?
C33 C38 H38 118.2 . . ?
C44 C39 C40 114.6(2) . . ?
C44 C39 B1 122.98(19) . . ?
C40 C39 B1 122.43(19) . . ?
C41 C40 C39 123.5(2) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 119.0(2) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 123.0(2) . . ?
C43 C44 H44 118.5 . . ?
C39 C44 H44 118.5 . . ?
C50 C45 C46 115.1(2) . . ?
C50 C45 B1 122.87(19) . . ?
C46 C45 B1 122.03(19) . . ?
C47 C46 C45 122.5(2) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 118.5(2) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 123.2(2) . . ?
C49 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
C33 B1 C27 109.79(17) . . ?
C33 B1 C45 110.03(17) . . ?
C27 B1 C45 109.78(18) . . ?
C33 B1 C39 109.58(18) . . ?
C27 B1 C39 108.68(17) . . ?
C45 B1 C39 108.96(17) . . ?
Cl1 C51 Cl2 114.44(17) . . ?
Cl1 C51 H51A 108.7 . . ?
Cl2 C51 H51A 108.7 . . ?
Cl1 C51 H51B 108.7 . . ?
Cl2 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
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 2.134(2) . ?
Rh1 N1 2.1340(19) . ?
Rh1 C6 2.144(2) . ?
Rh1 C1 2.237(2) . ?
Rh1 C2 2.259(2) . ?
Rh1 P1 2.2821(8) . ?
P1 C13 1.816(2) . ?
P1 C21 1.820(2) . ?
P1 C15 1.823(2) . ?
N1 C11 1.344(3) . ?
N1 C9 1.390(3) . ?
N2 C11 1.349(3) . ?
N2 C10 1.368(3) . ?
N2 C14 1.469(3) . ?
C1 C2 1.371(3) . ?
C1 C8 1.503(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.515(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.536(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.507(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.396(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.527(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.346(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.492(3) . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.400(3) . ?
C27 C28 1.408(3) . ?
C27 B1 1.649(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.399(3) . ?
C33 C38 1.409(3) . ?
C33 B1 1.642(3) . ?
C34 C35 1.398(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.395(3) . ?
C39 C40 1.399(3) . ?
C39 B1 1.661(3) . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.393(3) . ?
C45 C46 1.398(3) . ?
C45 B1 1.650(3) . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 Cl1 1.735(3) . ?
C51 Cl2 1.745(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
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 P1 C13 167.81(10) . . . . ?
N1 Rh1 P1 C13 -32.34(9) . . . . ?
C6 Rh1 P1 C13 129.81(10) . . . . ?
C1 Rh1 P1 C13 59.4(2) . . . . ?
C2 Rh1 P1 C13 -139.0(2) . . . . ?
C5 Rh1 P1 C21 51.54(11) . . . . ?
N1 Rh1 P1 C21 -148.61(10) . . . . ?
C6 Rh1 P1 C21 13.55(11) . . . . ?
C1 Rh1 P1 C21 -56.9(2) . . . . ?
C2 Rh1 P1 C21 104.8(2) . . . . ?
C5 Rh1 P1 C15 -73.34(10) . . . . ?
N1 Rh1 P1 C15 86.51(9) . . . . ?
C6 Rh1 P1 C15 -111.34(10) . . . . ?
C1 Rh1 P1 C15 178.3(2) . . . . ?
C2 Rh1 P1 C15 -20.1(2) . . . . ?
C5 Rh1 N1 C11 97.3(3) . . . . ?
C6 Rh1 N1 C11 -90.3(3) . . . . ?
C1 Rh1 N1 C11 -151.91(19) . . . . ?
C2 Rh1 N1 C11 172.76(19) . . . . ?
P1 Rh1 N1 C11 8.17(19) . . . . ?
C5 Rh1 N1 C9 -80.8(3) . . . . ?
C6 Rh1 N1 C9 91.6(3) . . . . ?
C1 Rh1 N1 C9 30.00(18) . . . . ?
C2 Rh1 N1 C9 -5.33(18) . . . . ?
P1 Rh1 N1 C9 -169.92(16) . . . . ?
C5 Rh1 C1 C2 63.90(15) . . . . ?
N1 Rh1 C1 C2 -97.20(15) . . . . ?
C6 Rh1 C1 C2 98.82(15) . . . . ?
P1 Rh1 C1 C2 171.37(15) . . . . ?
C5 Rh1 C1 C8 -58.58(17) . . . . ?
N1 Rh1 C1 C8 140.32(16) . . . . ?
C6 Rh1 C1 C8 -23.66(16) . . . . ?
C2 Rh1 C1 C8 -122.5(2) . . . . ?
P1 Rh1 C1 C8 48.9(3) . . . . ?
C8 C1 C2 C3 -3.1(4) . . . . ?
Rh1 C1 C2 C3 -103.4(2) . . . . ?
C8 C1 C2 Rh1 100.3(2) . . . . ?
C5 Rh1 C2 C1 -114.96(16) . . . . ?
N1 Rh1 C2 C1 84.82(15) . . . . ?
C6 Rh1 C2 C1 -77.27(15) . . . . ?
P1 Rh1 C2 C1 -169.33(18) . . . . ?
C5 Rh1 C2 C3 5.09(16) . . . . ?
N1 Rh1 C2 C3 -155.13(16) . . . . ?
C6 Rh1 C2 C3 42.78(17) . . . . ?
C1 Rh1 C2 C3 120.0(2) . . . . ?
P1 Rh1 C2 C3 -49.3(3) . . . . ?
C1 C2 C3 C4 95.7(3) . . . . ?
Rh1 C2 C3 C4 14.5(2) . . . . ?
C2 C3 C4 C5 -36.0(3) . . . . ?
C3 C4 C5 C6 -41.2(3) . . . . ?
C3 C4 C5 Rh1 40.2(2) . . . . ?
N1 Rh1 C5 C6 176.16(19) . . . . ?
C1 Rh1 C5 C6 66.18(15) . . . . ?
C2 Rh1 C5 C6 98.13(15) . . . . ?
P1 Rh1 C5 C6 -94.84(13) . . . . ?
N1 Rh1 C5 C4 54.1(3) . . . . ?
C6 Rh1 C5 C4 -122.1(2) . . . . ?
C1 Rh1 C5 C4 -55.91(17) . . . . ?
C2 Rh1 C5 C4 -23.96(16) . . . . ?
P1 Rh1 C5 C4 143.06(16) . . . . ?
C4 C5 C6 C7 -4.2(4) . . . . ?
Rh1 C5 C6 C7 -106.5(2) . . . . ?
C4 C5 C6 Rh1 102.4(2) . . . . ?
N1 Rh1 C6 C5 -175.7(2) . . . . ?
C1 Rh1 C6 C5 -112.63(15) . . . . ?
C2 Rh1 C6 C5 -77.57(15) . . . . ?
P1 Rh1 C6 C5 86.38(14) . . . . ?
C5 Rh1 C6 C7 119.7(2) . . . . ?
N1 Rh1 C6 C7 -56.1(3) . . . . ?
C1 Rh1 C6 C7 7.04(17) . . . . ?
C2 Rh1 C6 C7 42.10(17) . . . . ?
P1 Rh1 C6 C7 -153.95(16) . . . . ?
C5 C6 C7 C8 93.2(3) . . . . ?
Rh1 C6 C7 C8 11.0(3) . . . . ?
C2 C1 C8 C7 -44.5(3) . . . . ?
Rh1 C1 C8 C7 37.2(2) . . . . ?
C6 C7 C8 C1 -32.8(3) . . . . ?
C11 N1 C9 C10 -0.3(2) . . . . ?
Rh1 N1 C9 C10 178.20(15) . . . . ?
N1 C9 C10 N2 0.8(3) . . . . ?
C11 N2 C10 C9 -0.9(2) . . . . ?
C14 N2 C10 C9 -176.6(2) . . . . ?
C9 N1 C11 N2 -0.3(2) . . . . ?
Rh1 N1 C11 N2 -178.63(14) . . . . ?
C9 N1 C11 C12 176.2(2) . . . . ?
Rh1 N1 C11 C12 -2.1(3) . . . . ?
C10 N2 C11 N1 0.8(2) . . . . ?
C14 N2 C11 N1 176.3(2) . . . . ?
C10 N2 C11 C12 -176.19(19) . . . . ?
C14 N2 C11 C12 -0.6(3) . . . . ?
N1 C11 C12 C13 25.2(3) . . . . ?
N2 C11 C12 C13 -158.55(19) . . . . ?
C11 C12 C13 P1 -55.8(2) . . . . ?
C21 P1 C13 C12 -173.75(16) . . . . ?
C15 P1 C13 C12 -64.18(18) . . . . ?
Rh1 P1 C13 C12 60.74(17) . . . . ?
C13 P1 C15 C16 139.33(18) . . . . ?
C21 P1 C15 C16 -113.58(19) . . . . ?
Rh1 P1 C15 C16 17.4(2) . . . . ?
C13 P1 C15 C20 -39.7(2) . . . . ?
C21 P1 C15 C20 67.3(2) . . . . ?
Rh1 P1 C15 C20 -161.71(16) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
P1 C15 C16 C17 -179.60(18) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
P1 C15 C20 C19 179.03(18) . . . . ?
C13 P1 C21 C22 128.3(2) . . . . ?
C15 P1 C21 C22 19.0(2) . . . . ?
Rh1 P1 C21 C22 -110.72(19) . . . . ?
C13 P1 C21 C26 -54.7(2) . . . . ?
C15 P1 C21 C26 -163.98(19) . . . . ?
Rh1 P1 C21 C26 66.3(2) . . . . ?
C26 C21 C22 C23 0.5(4) . . . . ?
P1 C21 C22 C23 177.5(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
P1 C21 C26 C25 -177.3(2) . . . . ?
C32 C27 C28 C29 2.4(3) . . . . ?
B1 C27 C28 C29 -175.0(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C27 0.9(3) . . . . ?
C28 C27 C32 C31 -2.3(3) . . . . ?
B1 C27 C32 C31 175.0(2) . . . . ?
C38 C33 C34 C35 -1.4(3) . . . . ?
B1 C33 C34 C35 180.0(2) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C36 C37 C38 C33 -0.2(4) . . . . ?
C34 C33 C38 C37 1.2(3) . . . . ?
B1 C33 C38 C37 179.8(2) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
B1 C39 C40 C41 178.1(2) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C43 -0.8(3) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C42 C43 C44 C39 0.0(3) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
B1 C39 C44 C43 -178.4(2) . . . . ?
C50 C45 C46 C47 0.8(3) . . . . ?
B1 C45 C46 C47 179.6(2) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C48 C49 C50 C45 0.3(4) . . . . ?
C46 C45 C50 C49 -0.9(3) . . . . ?
B1 C45 C50 C49 -179.8(2) . . . . ?
C34 C33 B1 C27 99.3(2) . . . . ?
C38 C33 B1 C27 -79.2(2) . . . . ?
C34 C33 B1 C45 -21.6(3) . . . . ?
C38 C33 B1 C45 159.92(19) . . . . ?
C34 C33 B1 C39 -141.4(2) . . . . ?
C38 C33 B1 C39 40.1(3) . . . . ?
C32 C27 B1 C33 17.8(3) . . . . ?
C28 C27 B1 C33 -165.12(19) . . . . ?
C32 C27 B1 C45 138.8(2) . . . . ?
C28 C27 B1 C45 -44.0(3) . . . . ?
C32 C27 B1 C39 -102.1(2) . . . . ?
C28 C27 B1 C39 75.0(2) . . . . ?
C50 C45 B1 C33 89.6(2) . . . . ?
C46 C45 B1 C33 -89.2(2) . . . . ?
C50 C45 B1 C27 -31.3(3) . . . . ?
C46 C45 B1 C27 149.9(2) . . . . ?
C50 C45 B1 C39 -150.2(2) . . . . ?
C46 C45 B1 C39 31.0(3) . . . . ?
C44 C39 B1 C33 -150.68(19) . . . . ?
C40 C39 B1 C33 31.4(3) . . . . ?
C44 C39 B1 C27 -30.7(3) . . . . ?
C40 C39 B1 C27 151.3(2) . . . . ?
C44 C39 B1 C45 88.9(2) . . . . ?
C40 C39 B1 C45 -89.1(2) . . . . ?
