#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010514.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_7010514
loop_
_publ_author_name
'Connelly, Neil G.'
'Emslie, David J. H.'
'Hayward, Owen D.'
'Orpen, A. Guy'
'Quayle, Michael J.'
_publ_section_title
;
 Redox-active catecholate complexes of rhodium
 hydrotris(pyrazolyl)borates
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              875
_journal_paper_doi               10.1039/b010061g
_journal_year                    2001
_chemical_formula_structural     '[Rh(PPh3)(Tp)(CO)(O2C6Cl4)](CH2Cl2)2'
_chemical_formula_sum            'C42 H41 B Cl8 N6 O3 P Rh'
_chemical_formula_weight         1106.10
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL
_cell_angle_alpha                93.077(9)
_cell_angle_beta                 103.121(10)
_cell_angle_gamma                114.924(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7241(11)
_cell_length_b                   12.302(2)
_cell_length_c                   18.348(2)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     2303.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       'ω rotation with narrow frame'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24121
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.191
_refine_ls_goodness_of_fit_obs   1.273
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.192
_refine_ls_restrained_S_obs      1.274
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²]  where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_obs         0.0940
_reflns_number_observed          8742
_reflns_number_total             10422
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010061g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2303.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh1 Rh 0.55405(2) 1.15993(2) 0.785505(10) 0.01324(6) Uani 1 d . .
P1 P 0.54809(6) 1.30555(6) 0.70767(3) 0.01561(13) Uani 1 d . .
O1 O 0.6052(2) 0.9993(2) 0.69505(10) 0.0246(4) Uani 1 d . .
O2 O 0.3598(2) 1.0870(2) 0.77522(9) 0.0178(4) Uani 1 d . .
O3 O 0.4050(2) 0.9708(2) 0.64877(10) 0.0223(4) Uani 1 d . .
B1 B 0.7607(3) 1.2196(3) 0.94487(15) 0.0176(6) Uani 1 d . .
H1 H 0.8322(35) 1.2387(31) 1.0006(19) 0.050 Uiso 1 d . .
N1 N 0.7566(2) 1.2263(2) 0.80633(11) 0.0168(4) Uani 1 d . .
N2 N 0.8269(2) 1.2396(2) 0.88069(11) 0.0166(4) Uani 1 d . .
N3 N 0.6561(2) 1.0858(2) 0.92940(11) 0.0173(4) Uani 1 d . .
N4 N 0.5617(2) 1.0380(2) 0.86073(11) 0.0163(4) Uani 1 d . .
N5 N 0.6937(2) 1.3024(2) 0.94798(11) 0.0178(4) Uani 1 d . .
N6 N 0.5787(2) 1.2745(2) 0.89285(11) 0.0164(4) Uani 1 d . .
C1 C 0.7051(2) 1.4432(2) 0.72954(14) 0.0192(5) Uani 1 d . .
C2 C 0.7768(3) 1.4936(3) 0.80522(15) 0.0256(6) Uani 1 d . .
H2A H 0.7488(3) 1.4522(3) 0.84484(15) 0.031 Uiso 1 calc R .
C3 C 0.8884(3) 1.6035(3) 0.8226(2) 0.0319(7) Uani 1 d . .
H3A H 0.9363(3) 1.6374(3) 0.8741(2) 0.038 Uiso 1 calc R .
C4 C 0.9309(3) 1.6646(3) 0.7651(2) 0.0374(7) Uani 1 d . .
H4A H 1.0070(3) 1.7405(3) 0.7773(2) 0.045 Uiso 1 calc R .
C5 C 0.8621(3) 1.6146(3) 0.6905(2) 0.0367(7) Uani 1 d . .
H5A H 0.8916(3) 1.6556(3) 0.6511(2) 0.044 Uiso 1 calc R .
C6 C 0.7498(3) 1.5045(3) 0.6725(2) 0.0279(6) Uani 1 d . .
H6A H 0.7031(3) 1.4706(3) 0.6208(2) 0.034 Uiso 1 calc R .
C7 C 0.4355(2) 1.3669(2) 0.72297(14) 0.0189(5) Uani 1 d . .
C8 C 0.4792(3) 1.4804(3) 0.7654(2) 0.0263(6) Uani 1 d . .
H8A H 0.5700(3) 1.5286(3) 0.7888(2) 0.032 Uiso 1 calc R .
C9 C 0.3897(3) 1.5242(3) 0.7740(2) 0.0347(7) Uani 1 d . .
H9A H 0.4199(3) 1.6019(3) 0.8035(2) 0.042 Uiso 1 calc R .
C10 C 0.2582(3) 1.4554(3) 0.7400(2) 0.0325(7) Uani 1 d . .
H10A H 0.1978(3) 1.4855(3) 0.7462(2) 0.039 Uiso 1 calc R .
C11 C 0.2134(3) 1.3419(3) 0.6967(2) 0.0280(6) Uani 1 d . .
H11A H 0.1226(3) 1.2943(3) 0.6730(2) 0.034 Uiso 1 calc R .
C12 C 0.3019(3) 1.2983(3) 0.68814(14) 0.0225(5) Uani 1 d . .
H12A H 0.2713(3) 1.2209(3) 0.65824(14) 0.027 Uiso 1 calc R .
C13 C 0.4974(2) 1.2707(2) 0.60311(13) 0.0188(5) Uani 1 d . .
C14 C 0.4494(3) 1.3433(3) 0.56241(15) 0.0253(6) Uani 1 d . .
H14A H 0.4383(3) 1.4050(3) 0.58891(15) 0.030 Uiso 1 calc R .
C15 C 0.4182(3) 1.3252(3) 0.4835(2) 0.0310(7) Uani 1 d . .
H15A H 0.3870(3) 1.3756(3) 0.4565(2) 0.037 Uiso 1 calc R .
C16 C 0.4320(3) 1.2350(3) 0.44404(15) 0.0308(7) Uani 1 d . .
H16A H 0.4100(3) 1.2230(3) 0.39015(15) 0.037 Uiso 1 calc R .
C17 C 0.4775(3) 1.1628(3) 0.48283(15) 0.0286(6) Uani 1 d . .
H17A H 0.4867(3) 1.1003(3) 0.45565(15) 0.034 Uiso 1 calc R .
C18 C 0.5106(3) 1.1803(2) 0.56212(14) 0.0228(6) Uani 1 d . .
H18A H 0.5425(3) 1.1298(2) 0.58835(14) 0.027 Uiso 1 calc R .
C19 C 0.8423(2) 1.2457(2) 0.76450(13) 0.0185(5) Uani 1 d . .
C20 C 0.9645(2) 1.2702(2) 0.81161(14) 0.0220(5) Uani 1 d . .
H20A H 1.0417(2) 1.2870(2) 0.79650(14) 0.026 Uiso 1 calc R .
C21 C 0.9519(2) 1.2653(2) 0.88409(14) 0.0209(5) Uani 1 d . .
C22 C 0.8128(3) 1.2410(3) 0.68084(14) 0.0254(6) Uani 1 d . .
H22A H 0.7378(12) 1.2583(17) 0.6631(2) 0.038 Uiso 1 calc R .
H22B H 0.7921(19) 1.1598(6) 0.65602(15) 0.038 Uiso 1 calc R .
H22C H 0.8891(7) 1.3018(12) 0.6683(2) 0.038 Uiso 1 calc R .
C23 C 1.0530(3) 1.2838(3) 0.9565(2) 0.0318(7) Uani 1 d . .
H23A H 1.0135(3) 1.2743(3) 0.9989(2) 0.048 Uiso 1 calc R .
H23B H 1.1252(3) 1.3657(3) 0.9652(2) 0.048 Uiso 1 calc R .
H23C H 1.0863(3) 1.2234(3) 0.9527(2) 0.048 Uiso 1 calc R .
C24 C 0.4880(2) 0.9210(2) 0.86204(14) 0.0196(5) Uani 1 d . .
C25 C 0.5348(3) 0.8934(3) 0.9321(2) 0.0253(6) Uani 1 d . .
H25A H 0.5004(3) 0.8168(3) 0.9483(2) 0.030 Uiso 1 calc R .
C26 C 0.6399(3) 0.9982(3) 0.97304(14) 0.0220(5) Uani 1 d . .
C27 C 0.3748(3) 0.8356(2) 0.7975(2) 0.0275(6) Uani 1 d . .
H27A H 0.3638(3) 0.8792(2) 0.7553(2) 0.041 Uiso 1 calc R .
H27B H 0.2950(3) 0.8035(2) 0.8143(2) 0.041 Uiso 1 calc R .
H27C H 0.3917(3) 0.7682(2) 0.7806(2) 0.041 Uiso 1 calc R .
C28 C 0.7263(3) 1.0200(3) 1.05167(15) 0.0302(6) Uani 1 d . .
H28A H 0.7930(3) 1.1049(3) 1.06479(15) 0.045 Uiso 1 calc R .
H28B H 0.7690(3) 0.9663(3) 1.05379(15) 0.045 Uiso 1 calc R .
H28C H 0.6735(3) 1.0030(3) 1.08783(15) 0.045 Uiso 1 calc R .
C29 C 0.7032(3) 1.3752(2) 1.00959(13) 0.0202(5) Uani 1 d . .
C30 C 0.5938(3) 1.3944(2) 0.99476(14) 0.0228(6) Uani 1 d . .
H30A H 0.5744(3) 1.4433(2) 1.02707(14) 0.027 Uiso 1 calc R .
C31 C 0.5157(2) 1.3273(2) 0.92196(13) 0.0176(5) Uani 1 d . .
C32 C 0.8142(3) 1.4170(3) 1.08036(15) 0.0300(6) Uani 1 d . .
H32A H 0.8775(3) 1.3881(3) 1.07282(15) 0.045 Uiso 1 calc R .
H32B H 0.7807(3) 1.3842(3) 1.12272(15) 0.045 Uiso 1 calc R .
H32C H 0.8572(3) 1.5060(3) 1.09185(15) 0.045 Uiso 1 calc R .
C33 C 0.3795(3) 1.3051(2) 0.88677(14) 0.0220(5) Uani 1 d . .
H33A H 0.3492(7) 1.2592(15) 0.8352(4) 0.033 Uiso 1 calc R .
H33B H 0.3759(4) 1.3830(2) 0.8846(10) 0.033 Uiso 1 calc R .
H33C H 0.3231(4) 1.2582(14) 0.9171(6) 0.033 Uiso 1 calc R .
C34 C 0.5276(2) 1.0352(2) 0.70289(13) 0.0184(5) Uani 1 d . .
C35 C 0.2685(2) 1.0262(2) 0.71163(13) 0.0173(5) Uani 1 d . .
C36 C 0.1385(2) 1.0050(2) 0.70526(14) 0.0205(5) Uani 1 d . .
C37 C 0.0381(3) 0.9472(3) 0.63861(15) 0.0253(6) Uani 1 d . .
C38 C 0.0649(3) 0.9057(3) 0.57542(15) 0.0280(6) Uani 1 d . .
C39 C 0.1901(3) 0.9212(3) 0.58032(14) 0.0254(6) Uani 1 d . .
C40 C 0.2913(2) 0.9778(2) 0.64797(14) 0.0192(5) Uani 1 d . .
Cl1 Cl 0.10421(6) 1.05180(7) 0.78448(4) 0.0287(2) Uani 1 d . .
Cl2 Cl -0.11751(7) 0.92909(8) 0.63359(4) 0.0405(2) Uani 1 d . .
Cl3 Cl -0.05969(8) 0.83149(9) 0.49265(4) 0.0462(2) Uani 1 d . .
Cl4 Cl 0.22484(7) 0.86778(8) 0.50348(4) 0.0383(2) Uani 1 d . .
C50 C 0.2662(6) 0.6343(5) 0.6003(4) 0.048(2) Uani 0.618(9) d PD 1
H50A H 0.3057(6) 0.7112(5) 0.5807(4) 0.057 Uiso 0.618(9) calc PR 1
H50B H 0.3322(6) 0.6358(5) 0.6454(4) 0.057 Uiso 0.618(9) calc PR 1
Cl5 Cl 0.2282(2) 0.5133(2) 0.53122(9) 0.1184(6) Uani 0.618(9) d P 1
Cl6 Cl 0.12979(13) 0.62637(12) 0.62746(7) 0.0765(3) Uani 0.618(9) d PD 1
C50' C 0.1274(25) 0.5483(22) 0.5385(11) 0.235(19) Uani 0.382(9) d PD 2
H50C H 0.0437(25) 0.4731(22) 0.5228(11) 0.281 Uiso 0.382(9) calc PR 2
H50D H 0.1224(25) 0.6006(22) 0.4999(11) 0.281 Uiso 0.382(9) calc PR 2
Cl5' Cl 0.2282(2) 0.5133(2) 0.53122(9) 0.1184(6) Uani 0.382(9) d PD 2
Cl6' Cl 0.12979(13) 0.62637(12) 0.62746(7) 0.0765(3) Uani 0.382(9) d PD 2
C51 C -0.2143(3) -0.0652(3) 0.8214(2) 0.0291(6) Uani 1 d . .
H51A H -0.2666(3) -0.0230(3) 0.8304(2) 0.035 Uiso 1 calc R .
H51B H -0.1630(3) -0.0231(3) 0.7867(2) 0.035 Uiso 1 calc R .
Cl7 Cl -0.10616(9) -0.05614(9) 0.90829(5) 0.0486(2) Uani 1 d . .
Cl8 Cl -0.32017(10) -0.21666(8) 0.77791(5) 0.0508(2) Uani 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'
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'
P P 0.1023 0.0942 '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'
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
C34 Rh1 O2 91.51(9) . . ?
C34 Rh1 N1 89.79(9) . . ?
O2 Rh1 N1 173.86(7) . . ?
C34 Rh1 N4 87.76(9) . . ?
O2 Rh1 N4 86.71(8) . . ?
N1 Rh1 N4 87.34(8) . . ?
C34 Rh1 N6 169.32(9) . . ?
O2 Rh1 N6 86.14(7) . . ?
N1 Rh1 N6 91.48(8) . . ?
N4 Rh1 N6 81.71(8) . . ?
C34 Rh1 P1 95.77(7) . . ?
O2 Rh1 P1 93.34(5) . . ?
N1 Rh1 P1 92.51(6) . . ?
N4 Rh1 P1 176.46(6) . . ?
N6 Rh1 P1 94.76(6) . . ?
C34 Rh1 B1 122.06(9) . . ?
O2 Rh1 B1 121.48(7) . . ?
N1 Rh1 B1 53.12(7) . . ?
N4 Rh1 B1 52.96(8) . . ?
N6 Rh1 B1 51.84(7) . . ?
P1 Rh1 B1 124.44(6) . . ?
C7 P1 C1 102.33(12) . . ?
C7 P1 C13 99.85(11) . . ?
C1 P1 C13 103.56(12) . . ?
C7 P1 Rh1 112.60(8) . . ?
C1 P1 Rh1 112.83(8) . . ?
C13 P1 Rh1 123.08(9) . . ?
C7 P1 C34 131.74(10) . . ?
C1 P1 C34 122.88(10) . . ?
C13 P1 C34 86.15(10) . . ?
Rh1 P1 C34 37.42(4) . . ?
C7 P1 N6 83.29(8) . . ?
C1 P1 N6 93.08(9) . . ?
C13 P1 N6 161.87(9) . . ?
Rh1 P1 N6 41.28(4) . . ?
C34 P1 N6 78.69(6) . . ?
C35 O2 Rh1 124.16(15) . . ?
C40 O3 C34 127.2(2) . . ?
N2 B1 N5 110.9(2) . . ?
N2 B1 N3 108.1(2) . . ?
N5 B1 N3 108.8(2) . . ?
N2 B1 Rh1 69.01(12) . . ?
N5 B1 Rh1 72.51(12) . . ?
N3 B1 Rh1 69.54(12) . . ?
C19 N1 N2 105.9(2) . . ?
C19 N1 Rh1 136.8(2) . . ?
N2 N1 Rh1 116.54(14) . . ?
C21 N2 N1 110.2(2) . . ?
C21 N2 B1 128.7(2) . . ?
N1 N2 B1 121.1(2) . . ?
C26 N3 N4 109.3(2) . . ?
C26 N3 B1 130.5(2) . . ?
N4 N3 B1 120.1(2) . . ?
C24 N4 N3 107.3(2) . . ?
C24 N4 Rh1 135.3(2) . . ?
N3 N4 Rh1 117.03(15) . . ?
C24 N4 N6 142.3(2) . . ?
N3 N4 N6 77.55(13) . . ?
Rh1 N4 N6 51.26(6) . . ?
C29 N5 N6 109.7(2) . . ?
C29 N5 B1 127.8(2) . . ?
N6 N5 B1 118.5(2) . . ?
C31 N6 N5 106.7(2) . . ?
C31 N6 Rh1 139.7(2) . . ?
N5 N6 Rh1 113.55(14) . . ?
C31 N6 N4 138.8(2) . . ?
N5 N6 N4 86.89(13) . . ?
Rh1 N6 N4 47.03(6) . . ?
C31 N6 P1 109.27(15) . . ?
N5 N6 P1 126.50(14) . . ?
Rh1 N6 P1 43.96(4) . . ?
N4 N6 P1 90.98(7) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 P1 121.3(2) . . ?
C2 C1 P1 119.8(2) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 C4 120.5(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 C1 120.5(3) . . ?
C8 C7 C12 119.1(2) . . ?
C8 C7 P1 122.3(2) . . ?
C12 C7 P1 118.6(2) . . ?
C7 C8 C9 120.1(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 120.1(3) . . ?
C12 C11 C10 119.7(3) . . ?
C11 C12 C7 120.7(3) . . ?
C18 C13 C14 118.0(2) . . ?
C18 C13 P1 123.4(2) . . ?
C14 C13 P1 118.5(2) . . ?
C15 C14 C13 120.3(3) . . ?
C16 C15 C14 120.7(3) . . ?
C17 C16 C15 119.8(2) . . ?
C16 C17 C18 120.4(3) . . ?
C13 C18 C17 120.8(3) . . ?
N1 C19 C20 109.6(2) . . ?
N1 C19 C22 126.1(2) . . ?
C20 C19 C22 124.3(2) . . ?
C21 C20 C19 106.8(2) . . ?
N2 C21 C20 107.5(2) . . ?
N2 C21 C23 123.4(2) . . ?
C20 C21 C23 129.1(2) . . ?
N4 C24 C25 108.9(2) . . ?
N4 C24 C27 124.3(2) . . ?
C25 C24 C27 126.8(2) . . ?
C26 C25 C24 106.8(2) . . ?
N3 C26 C25 107.7(2) . . ?
N3 C26 C28 123.1(2) . . ?
C25 C26 C28 129.2(3) . . ?
N5 C29 C30 107.8(2) . . ?
N5 C29 C32 122.6(2) . . ?
C30 C29 C32 129.4(2) . . ?
C29 C30 C31 106.4(2) . . ?
N6 C31 C30 109.2(2) . . ?
N6 C31 C33 124.5(2) . . ?
C30 C31 C33 125.8(2) . . ?
O1 C34 O3 112.6(2) . . ?
O1 C34 Rh1 126.3(2) . . ?
O3 C34 Rh1 120.9(2) . . ?
O1 C34 P1 129.9(2) . . ?
O3 C34 P1 99.00(14) . . ?
Rh1 C34 P1 46.81(6) . . ?
O2 C35 C36 119.5(2) . . ?
O2 C35 C40 124.1(2) . . ?
C36 C35 C40 116.4(2) . . ?
C37 C36 C35 122.8(2) . . ?
C37 C36 Cl1 119.4(2) . . ?
C35 C36 Cl1 117.8(2) . . ?
C36 C37 C38 119.4(2) . . ?
C36 C37 Cl2 120.4(2) . . ?
C38 C37 Cl2 120.2(2) . . ?
C39 C38 C37 119.4(2) . . ?
C39 C38 Cl3 120.6(2) . . ?
C37 C38 Cl3 119.9(2) . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 Cl4 120.3(2) . . ?
C40 C39 Cl4 118.4(2) . . ?
O3 C40 C39 115.2(2) . . ?
O3 C40 C35 124.1(2) . . ?
C39 C40 C35 120.4(2) . . ?
Cl5 C50 Cl6 112.8(3) . . ?
Cl5' C50' Cl6' 123.4(9) . . ?
Cl8 C51 Cl7 111.9(2) . . ?
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 C34 1.970(2) . ?
Rh1 O2 2.022(2) . ?
Rh1 N1 2.091(2) . ?
Rh1 N4 2.108(2) . ?
Rh1 N6 2.247(2) . ?
Rh1 P1 2.3640(7) . ?
Rh1 B1 3.164(3) . ?
P1 C7 1.837(3) . ?
P1 C1 1.839(3) . ?
P1 C13 1.843(2) . ?
P1 C34 3.226(3) . ?
P1 N6 3.394(2) . ?
O1 C34 1.199(3) . ?
O2 C35 1.316(3) . ?
O3 C40 1.369(3) . ?
O3 C34 1.409(3) . ?
B1 N2 1.529(3) . ?
B1 N5 1.531(4) . ?
B1 N3 1.545(4) . ?
N1 C19 1.350(3) . ?
N1 N2 1.385(3) . ?
N2 C21 1.348(3) . ?
N3 C26 1.351(3) . ?
N3 N4 1.378(3) . ?
N4 C24 1.336(3) . ?
N4 N6 2.851(3) . ?
N5 C29 1.358(3) . ?
N5 N6 1.383(3) . ?
N6 C31 1.341(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.389(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.401(4) . ?
C9 C10 1.374(5) . ?
C10 C11 1.390(4) . ?
C11 C12 1.386(4) . ?
C13 C18 1.391(4) . ?
C13 C14 1.406(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.370(4) . ?
C17 C18 1.398(4) . ?
C19 C20 1.392(3) . ?
C19 C22 1.487(3) . ?
C20 C21 1.373(4) . ?
C21 C23 1.498(3) . ?
C24 C25 1.398(4) . ?
C24 C27 1.499(4) . ?
C25 C26 1.372(4) . ?
C26 C28 1.499(4) . ?
C29 C30 1.370(4) . ?
C29 C32 1.497(4) . ?
C30 C31 1.412(3) . ?
C31 C33 1.479(4) . ?
C35 C36 1.409(4) . ?
C35 C40 1.411(3) . ?
C36 C37 1.391(3) . ?
C36 Cl1 1.725(3) . ?
C37 C38 1.392(4) . ?
C37 Cl2 1.722(3) . ?
C38 C39 1.379(4) . ?
C38 Cl3 1.730(3) . ?
C39 C40 1.405(3) . ?
C39 Cl4 1.724(3) . ?
C50 Cl5 1.732(6) . ?
C50 Cl6 1.747(6) . ?
C50' Cl5' 1.45(2) . ?
C50' Cl6' 1.84(2) . ?
C51 Cl8 1.758(3) . ?
C51 Cl7 1.762(3) . ?
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
Rh1 B1 N2 N1 4.0(2) . . . . ?
N4 N6 P1 C34 1.27(7) . . . . ?
