#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105528.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_7105528
loop_
_publ_author_name
'Dallanegra, Romaeo'
'Chaplin, Adrian B.'
'Tsim, Jennifer'
'Weller, Andrew S.'
_publ_section_title
;
 Amino-borane oligomers bound to a Rh(i) metal fragment
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3092
_journal_page_last               3094
_journal_paper_doi               10.1039/c003055d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'C32 H12 B F24, C14 H39 B3 N3 P Rh, 0.5(C5 H12)'
_chemical_formula_sum            'C48.5 H57 B4 F24 N3 P Rh'
_chemical_formula_weight         1315.09
_chemical_melting_point          ?
_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                 98.7365(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.22060(10)
_cell_length_b                   18.33470(10)
_cell_length_c                   24.0722(2)
_cell_measurement_reflns_used    13437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     5767.30(7)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22949
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         11699
_refine_ls_number_restraints     590
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0415
_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)+(0.0577P)²+5.3549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                9473
_reflns_number_total             11699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003055d.txt
_cod_data_source_block           4b
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C48.50 H57 B4 F24 N3 P Rh'
_cod_database_code               7105528
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 0.364944(16) 0.224741(13) 1.019430(9) 0.02664(9) Uani 1 1 d . A .
P1 P 0.47634(6) 0.20043(5) 0.96072(3) 0.03117(18) Uani 1 1 d D . .
B1 B 0.2143(3) 0.2642(2) 1.07702(17) 0.0389(8) Uani 1 1 d . . .
H1A H 0.298(3) 0.238(2) 1.0806(15) 0.047 Uiso 1 1 d . . .
H1B H 0.200(3) 0.273(2) 1.1187(16) 0.047 Uiso 1 1 d . . .
N1 N 0.1457(2) 0.27741(15) 0.95223(12) 0.0381(6) Uani 1 1 d . . .
H1 H 0.0806 0.2948 0.9550 0.046 Uiso 1 1 calc R . .
C1 C 0.1540(3) 0.2714(2) 0.89134(15) 0.0499(9) Uani 1 1 d . . .
H1C H 0.2196 0.2489 0.8870 0.075 Uiso 1 1 calc R . .
H1D H 0.1499 0.3202 0.8745 0.075 Uiso 1 1 calc R . .
H1E H 0.0978 0.2413 0.8725 0.075 Uiso 1 1 calc R . .
B2 B 0.1566(3) 0.1998(2) 0.98062(16) 0.0355(8) Uani 1 1 d . . .
H2A H 0.241(3) 0.1802(19) 0.9810(14) 0.043 Uiso 1 1 d . . .
H2B H 0.101(3) 0.161(2) 0.9588(14) 0.043 Uiso 1 1 d . . .
N2 N 0.1401(2) 0.20748(15) 1.04347(12) 0.0380(6) Uani 1 1 d . . .
H2 H 0.0735 0.2238 1.0436 0.046 Uiso 1 1 calc R . .
C2 C 0.1500(3) 0.1344(2) 1.07178(17) 0.0485(9) Uani 1 1 d . . .
H2C H 0.2194 0.1154 1.0718 0.073 Uiso 1 1 calc R . .
H2D H 0.1002 0.1005 1.0515 0.073 Uiso 1 1 calc R . .
H2E H 0.1370 0.1394 1.1106 0.073 Uiso 1 1 calc R . .
B3 B 0.2254(3) 0.3331(2) 0.98332(18) 0.0386(8) Uani 1 1 d . . .
H3A H 0.310(3) 0.309(2) 0.9839(15) 0.046 Uiso 1 1 d . . .
H3B H 0.222(3) 0.387(2) 0.9611(15) 0.046 Uiso 1 1 d . . .
N3 N 0.2076(2) 0.33962(15) 1.04615(13) 0.0416(7) Uani 1 1 d . . .
H3 H 0.1420 0.3579 1.0462 0.050 Uiso 1 1 calc R . .
C3 C 0.2815(3) 0.3923(2) 1.07758(19) 0.0548(10) Uani 1 1 d . . .
H3C H 0.2688 0.3959 1.1165 0.082 Uiso 1 1 calc R . .
H3D H 0.2727 0.4404 1.0597 0.082 Uiso 1 1 calc R . .
H3E H 0.3516 0.3752 1.0771 0.082 Uiso 1 1 calc R . .
C4 C 0.5848(2) 0.17339(19) 1.01369(13) 0.0365(7) Uani 1 1 d . A .
H4 H 0.6481 0.1587 0.9984 0.044 Uiso 1 1 calc R . .
C5 C 0.5399(3) 0.1146(2) 1.04826(16) 0.0457(8) Uani 1 1 d . . .
H5A H 0.5057 0.0755 1.0240 0.055 Uiso 1 1 calc R A .
H5B H 0.5929 0.0929 1.0770 0.055 Uiso 1 1 calc R . .
C6 C 0.4634(3) 0.1593(2) 1.07492(14) 0.0404(8) Uani 1 1 d D A .
H6 H 0.428(3) 0.135(2) 1.1035(14) 0.049 Uiso 1 1 d D . .
C7 C 0.4982(2) 0.2326(2) 1.07853(14) 0.0409(8) Uani 1 1 d D . .
H7 H 0.488(3) 0.2682(18) 1.1080(15) 0.049 Uiso 1 1 d D . .
C8 C 0.5983(2) 0.2369(2) 1.05510(15) 0.0440(8) Uani 1 1 d . A .
H8A H 0.6580 0.2296 1.0848 0.053 Uiso 1 1 calc R . .
H8B H 0.6054 0.2839 1.0359 0.053 Uiso 1 1 calc R . .
C9 C 0.4531(4) 0.1311(3) 0.9045(2) 0.0344(12) Uani 0.783(12) 1 d PDU A 1
H9 H 0.4373 0.1577 0.8679 0.041 Uiso 0.783(12) 1 calc PR A 1
C10 C 0.3604(3) 0.0839(3) 0.9106(3) 0.0392(13) Uani 0.783(12) 1 d PU A 1
H10A H 0.3517 0.0466 0.8811 0.059 Uiso 0.783(12) 1 calc PR A 1
H10B H 0.2991 0.1145 0.9071 0.059 Uiso 0.783(12) 1 calc PR A 1
H10C H 0.3709 0.0602 0.9475 0.059 Uiso 0.783(12) 1 calc PR A 1
C11 C 0.5470(7) 0.0836(5) 0.9013(4) 0.0452(18) Uani 0.783(12) 1 d PU A 1
H11A H 0.5628 0.0549 0.9359 0.068 Uiso 0.783(12) 1 calc PR A 1
H11B H 0.6055 0.1148 0.8970 0.068 Uiso 0.783(12) 1 calc PR A 1
H11C H 0.5330 0.0507 0.8690 0.068 Uiso 0.783(12) 1 calc PR A 1
C109 C 0.4466(14) 0.1081(9) 0.9263(10) 0.039(3) Uani 0.217(12) 1 d PDU A 2
H109 H 0.4229 0.0785 0.9568 0.047 Uiso 0.217(12) 1 calc PR A 2
C110 C 0.3571(15) 0.1063(14) 0.8804(11) 0.054(5) Uani 0.217(12) 1 d PU A 2
H11D H 0.3648 0.1445 0.8529 0.081 Uiso 0.217(12) 1 calc PR A 2
H11E H 0.2941 0.1147 0.8963 0.081 Uiso 0.217(12) 1 calc PR A 2
H11F H 0.3536 0.0585 0.8619 0.081 Uiso 0.217(12) 1 calc PR A 2
C111 C 0.541(3) 0.0640(18) 0.9122(14) 0.042(5) Uani 0.217(12) 1 d PU A 2
H11G H 0.5188 0.0158 0.8975 0.063 Uiso 0.217(12) 1 calc PR A 2
H11H H 0.5914 0.0582 0.9463 0.063 Uiso 0.217(12) 1 calc PR A 2
H11I H 0.5727 0.0904 0.8838 0.063 Uiso 0.217(12) 1 calc PR A 2
C12 C 0.5198(3) 0.2808(2) 0.92320(17) 0.0530(10) Uani 1 1 d . A .
H12 H 0.5399 0.3187 0.9527 0.064 Uiso 1 1 calc R . .
C13 C 0.4364(3) 0.3144(3) 0.8821(2) 0.0652(12) Uani 1 1 d . . .
H13A H 0.4626 0.3582 0.8658 0.098 Uiso 1 1 calc R A .
H13B H 0.3790 0.3276 0.9015 0.098 Uiso 1 1 calc R . .
H13C H 0.4132 0.2793 0.8522 0.098 Uiso 1 1 calc R . .
C14 C 0.6167(3) 0.2652(3) 0.89693(18) 0.0591(11) Uani 1 1 d . . .
H14A H 0.6000 0.2316 0.8652 0.089 Uiso 1 1 calc R A .
H14B H 0.6689 0.2431 0.9252 0.089 Uiso 1 1 calc R . .
H14C H 0.6430 0.3110 0.8837 0.089 Uiso 1 1 calc R . .
B200 B 0.1367(2) 0.80201(17) 0.76702(13) 0.0240(6) Uani 1 1 d . . .
C201 C 0.0883(2) 0.72525(15) 0.73948(11) 0.0250(6) Uani 1 1 d . . .
C202 C -0.0027(2) 0.69603(16) 0.75347(12) 0.0274(6) Uani 1 1 d . . .
H202 H -0.0347 0.7199 0.7812 0.033 Uiso 1 1 calc R . .
C203 C -0.0477(2) 0.63323(16) 0.72808(12) 0.0282(6) Uani 1 1 d . . .
C204 C -0.0036(2) 0.59695(16) 0.68753(12) 0.0304(6) Uani 1 1 d . . .
H204 H -0.0330 0.5534 0.6709 0.036 Uiso 1 1 calc R . .
C205 C 0.0845(2) 0.62569(16) 0.67180(11) 0.0293(6) Uani 1 1 d . . .
C206 C 0.1290(2) 0.68877(16) 0.69692(11) 0.0269(6) Uani 1 1 d . . .
H206 H 0.1889 0.7076 0.6847 0.032 Uiso 1 1 calc R . .
C207 C -0.1455(3) 0.60666(18) 0.74443(15) 0.0403(8) Uani 1 1 d . . .
F1 F -0.22347(18) 0.65017(15) 0.72595(15) 0.0863(9) Uani 1 1 d . . .
F2 F -0.17211(19) 0.54060(12) 0.72475(11) 0.0658(7) Uani 1 1 d . . .
F3 F -0.1425(2) 0.60245(17) 0.79981(10) 0.0799(9) Uani 1 1 d . . .
C208 C 0.1351(3) 0.59023(19) 0.62734(14) 0.0419(8) Uani 1 1 d . . .
F4 F 0.1374(3) 0.63421(15) 0.58351(9) 0.0890(10) Uani 1 1 d . . .
F5 F 0.23261(17) 0.57395(14) 0.64499(10) 0.0624(6) Uani 1 1 d . . .
F6 F 0.09107(18) 0.52835(13) 0.60801(10) 0.0663(7) Uani 1 1 d . . .
C209 C 0.0665(2) 0.86456(15) 0.73086(11) 0.0256(6) Uani 1 1 d . . .
C210 C -0.0250(2) 0.88973(16) 0.74620(12) 0.0296(6) Uani 1 1 d . . .
H210 H -0.0435 0.8741 0.7809 0.036 Uiso 1 1 calc R . .
C211 C -0.0899(2) 0.93692(18) 0.71247(13) 0.0354(7) Uani 1 1 d . . .
C212 C -0.0646(3) 0.96225(18) 0.66214(13) 0.0380(7) Uani 1 1 d . . .
H212 H -0.1081 0.9953 0.6394 0.046 Uiso 1 1 calc R . .
C213 C 0.0259(2) 0.93806(16) 0.64572(12) 0.0326(7) Uani 1 1 d D B .
C214 C 0.0894(2) 0.88991(15) 0.67896(12) 0.0283(6) Uani 1 1 d . . .
H214 H 0.1502 0.8735 0.6663 0.034 Uiso 1 1 calc R . .
C215 C -0.1911(3) 0.9576(2) 0.72837(16) 0.0521(10) Uani 1 1 d . . .
F7 F -0.2138(2) 1.02790(16) 0.71837(12) 0.0796(8) Uani 1 1 d . . .
F8 F -0.26713(18) 0.91937(19) 0.70009(13) 0.0888(10) Uani 1 1 d . . .
F9 F -0.19504(19) 0.94808(18) 0.78287(10) 0.0814(9) Uani 1 1 d . . .
C216 C 0.0530(3) 0.96400(16) 0.59076(14) 0.0428(8) Uani 1 1 d D . .
F10 F 0.1371(8) 0.9344(7) 0.5765(5) 0.050(2) Uani 0.52(4) 1 d PDU B 1
F11 F 0.0702(11) 1.0360(3) 0.5911(4) 0.053(2) Uani 0.52(4) 1 d PDU B 1
F12 F -0.0224(8) 0.9520(10) 0.5482(3) 0.066(3) Uani 0.52(4) 1 d PDU B 1
F110 F 0.0434(13) 1.0349(3) 0.5830(5) 0.053(2) Uani 0.48(4) 1 d PDU B 2
F111 F -0.0014(11) 0.9303(8) 0.5473(3) 0.064(3) Uani 0.48(4) 1 d PDU B 2
F112 F 0.1516(6) 0.9492(9) 0.5858(5) 0.063(3) Uani 0.48(4) 1 d PDU B 2
C217 C 0.1305(2) 0.80742(15) 0.83441(11) 0.0239(6) Uani 1 1 d . . .
C218 C 0.1389(2) 0.87497(16) 0.86191(11) 0.0253(6) Uani 1 1 d . . .
H218 H 0.1424 0.9180 0.8403 0.030 Uiso 1 1 calc R . .
C219 C 0.1424(2) 0.88139(16) 0.91972(11) 0.0259(6) Uani 1 1 d . . .
C220 C 0.1372(2) 0.81989(17) 0.95278(12) 0.0283(6) Uani 1 1 d . . .
H220 H 0.1385 0.8240 0.9922 0.034 Uiso 1 1 calc R . .
C221 C 0.1301(2) 0.75234(17) 0.92659(12) 0.0282(6) Uani 1 1 d D C .
C222 C 0.1270(2) 0.74616(16) 0.86857(12) 0.0263(6) Uani 1 1 d . . .
H222 H 0.1223 0.6991 0.8519 0.032 Uiso 1 1 calc R . .
C223 C 0.1523(2) 0.95409(17) 0.94821(12) 0.0305(6) Uani 1 1 d . . .
F13 F 0.07459(16) 0.96703(12) 0.97694(9) 0.0495(5) Uani 1 1 d . . .
F14 F 0.23709(15) 0.95893(11) 0.98623(8) 0.0465(5) Uani 1 1 d . . .
F15 F 0.15400(16) 1.00937(10) 0.91265(8) 0.0440(5) Uani 1 1 d . . .
C224 C 0.1243(2) 0.68608(17) 0.96199(12) 0.0354(7) Uani 1 1 d D . .
F16 F 0.1941(3) 0.68331(19) 1.00715(14) 0.0712(13) Uani 0.760(5) 1 d PDU C 1
F17 F 0.0337(2) 0.67440(17) 0.97555(18) 0.0598(11) Uani 0.760(5) 1 d PDU C 1
F18 F 0.1435(3) 0.62228(14) 0.93495(13) 0.0576(10) Uani 0.760(5) 1 d PDU C 1
F116 F 0.0381(7) 0.6503(5) 0.9450(4) 0.070(3) Uani 0.240(5) 1 d PDU C 2
F117 F 0.1998(6) 0.6449(5) 0.9679(5) 0.064(3) Uani 0.240(5) 1 d PDU C 2
F118 F 0.1092(9) 0.7083(4) 1.0154(2) 0.055(3) Uani 0.240(5) 1 d PDU C 2
C225 C 0.2589(2) 0.80971(15) 0.76316(11) 0.0252(6) Uani 1 1 d . . .
C226 C 0.3050(2) 0.87718(17) 0.75646(12) 0.0300(6) Uani 1 1 d . . .
H226 H 0.2634 0.9196 0.7520 0.036 Uiso 1 1 calc R . .
C227 C 0.4101(2) 0.88427(18) 0.75613(13) 0.0351(7) Uani 1 1 d D D .
C228 C 0.4734(2) 0.82400(19) 0.76215(13) 0.0369(7) Uani 1 1 d . . .
H228 H 0.5447 0.8286 0.7611 0.044 Uiso 1 1 calc R . .
C229 C 0.4304(2) 0.75670(18) 0.76979(12) 0.0338(7) Uani 1 1 d D E .
C230 C 0.3255(2) 0.74999(17) 0.77088(11) 0.0284(6) Uani 1 1 d . . .
H230 H 0.2984 0.7032 0.7771 0.034 Uiso 1 1 calc R . .
C231 C 0.4527(2) 0.9578(2) 0.74607(16) 0.0522(10) Uani 1 1 d D . .
F19 F 0.5486(3) 0.9648(3) 0.7767(4) 0.077(2) Uani 0.615(17) 1 d PDU D 1
F20 F 0.4646(9) 0.9687(3) 0.6939(2) 0.085(2) Uani 0.615(17) 1 d PDU D 1
F21 F 0.3993(5) 1.0125(3) 0.7614(4) 0.0617(19) Uani 0.615(17) 1 d PDU D 1
F119 F 0.4121(12) 0.9814(6) 0.6929(3) 0.090(3) Uani 0.385(17) 1 d PDU D 2
F120 F 0.4215(10) 1.0082(4) 0.7791(5) 0.061(3) Uani 0.385(17) 1 d PDU D 2
F121 F 0.5500(5) 0.9629(5) 0.7472(7) 0.081(3) Uani 0.385(17) 1 d PDU D 2
C232 C 0.4951(3) 0.6896(2) 0.77366(13) 0.0482(9) Uani 1 1 d D . .
F22 F 0.5925(3) 0.7054(3) 0.7991(3) 0.0675(16) Uani 0.681(16) 1 d PDU E 1
F23 F 0.5061(8) 0.6628(4) 0.72452(16) 0.078(2) Uani 0.681(16) 1 d PDU E 1
F24 F 0.4642(5) 0.6380(3) 0.8054(3) 0.0540(15) Uani 0.681(16) 1 d PDU E 1
F122 F 0.4587(11) 0.6442(5) 0.7288(4) 0.061(3) Uani 0.319(16) 1 d PDU E 2
F123 F 0.4863(12) 0.6477(6) 0.8174(4) 0.057(4) Uani 0.319(16) 1 d PDU E 2
F124 F 0.5913(5) 0.6988(6) 0.7704(8) 0.078(3) Uani 0.319(16) 1 d PDU E 2
C801 C 0.3965(15) 0.5538(11) 0.9223(9) 0.133(6) Uani 0.50 1 d PDU . .
H80A H 0.3486 0.5598 0.9492 0.199 Uiso 0.50 1 calc PR . .
H80B H 0.3588 0.5392 0.8857 0.199 Uiso 0.50 1 calc PR . .
H80C H 0.4318 0.6000 0.9183 0.199 Uiso 0.50 1 calc PR . .
C802 C 0.4685(12) 0.4999(9) 0.9417(3) 0.121(3) Uani 0.50 1 d PDU . .
H80D H 0.4389 0.4515 0.9305 0.145 Uiso 0.50 1 calc PR . .
H80E H 0.5295 0.5065 0.9229 0.145 Uiso 0.50 1 calc PR . .
C803 C 0.5000 0.5000 1.0000 0.117(2) Uani 1 2 d SDU . .
H80F H 0.4383 0.4854 1.0160 0.140 Uiso 0.50 1 calc PR . .
H80G H 0.5112 0.5521 1.0098 0.140 Uiso 0.50 1 calc PR . .
C804 C 0.5808(9) 0.4635(8) 1.0331(5) 0.113(3) Uani 0.50 1 d PDU . .
H80H H 0.5611 0.4118 1.0262 0.135 Uiso 0.50 1 calc PR . .
H80I H 0.6377 0.4714 1.0114 0.135 Uiso 0.50 1 calc PR . .
C805 C 0.6331(14) 0.4607(10) 1.0884(6) 0.108(4) Uani 0.50 1 d PDU . .
H80J H 0.6781 0.5032 1.0954 0.162 Uiso 0.50 1 calc PR . .
H80K H 0.6741 0.4160 1.0935 0.162 Uiso 0.50 1 calc PR . .
H80L H 0.5835 0.4609 1.1148 0.162 Uiso 0.50 1 calc PR . .
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'
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
C7 Rh1 C6 39.57(15) . . ?
C7 Rh1 P1 82.90(10) . . ?
C6 Rh1 P1 83.31(10) . . ?
C4 P1 C9 110.4(2) . . ?
C4 P1 C12 106.48(17) . . ?
C9 P1 C12 102.6(3) . . ?
C4 P1 C109 98.6(7) . . ?
C9 P1 C109 21.2(7) . . ?
C12 P1 C109 123.5(8) . . ?
C4 P1 Rh1 97.76(10) . . ?
C9 P1 Rh1 123.24(17) . . ?
C12 P1 Rh1 115.46(14) . . ?
C109 P1 Rh1 109.9(7) . . ?
N3 B1 N2 110.8(3) . . ?
C1 N1 B3 111.8(3) . . ?
C1 N1 B2 110.2(3) . . ?
B3 N1 B2 111.7(3) . . ?
N2 B2 N1 108.7(3) . . ?
C2 N2 B1 110.7(3) . . ?
C2 N2 B2 110.0(3) . . ?
B1 N2 B2 112.9(3) . . ?
N3 B3 N1 108.7(3) . . ?
C3 N3 B1 110.2(3) . . ?
C3 N3 B3 110.7(3) . . ?
B1 N3 B3 112.6(3) . . ?
C8 C4 C5 101.4(3) . . ?
C8 C4 P1 104.4(2) . . ?
C5 C4 P1 103.9(2) . . ?
C6 C5 C4 100.8(3) . . ?
C7 C6 C5 107.9(3) . . ?
C7 C6 Rh1 70.16(19) . . ?
C5 C6 Rh1 115.4(2) . . ?
C6 C7 C8 108.6(3) . . ?
C6 C7 Rh1 70.27(18) . . ?
C8 C7 Rh1 116.2(2) . . ?
C7 C8 C4 100.5(3) . . ?
C10 C9 C11 110.7(5) . . ?
C10 C9 P1 111.5(4) . . ?
C11 C9 P1 112.5(4) . . ?
C110 C109 C111 113.4(19) . . ?
C110 C109 P1 115.5(15) . . ?
C111 C109 P1 115.7(16) . . ?
C13 C12 C14 112.3(3) . . ?
C13 C12 P1 113.3(3) . . ?
C14 C12 P1 112.9(3) . . ?
C225 B200 C217 104.4(2) . . ?
C225 B200 C209 113.1(2) . . ?
C217 B200 C209 111.9(2) . . ?
C225 B200 C201 112.2(2) . . ?
C217 B200 C201 112.1(2) . . ?
C209 B200 C201 103.3(2) . . ?
C206 C201 C202 115.6(3) . . ?
C206 C201 B200 122.4(2) . . ?
C202 C201 B200 121.7(2) . . ?
C203 C202 C201 122.3(3) . . ?
C204 C203 C202 120.7(3) . . ?
C204 C203 C207 120.4(3) . . ?
C202 C203 C207 118.9(3) . . ?
C203 C204 C205 118.3(3) . . ?
C204 C205 C206 121.0(3) . . ?
C204 C205 C208 121.2(3) . . ?
C206 C205 C208 117.8(3) . . ?
C205 C206 C201 122.1(3) . . ?
F1 C207 F2 106.2(3) . . ?
F1 C207 F3 106.0(3) . . ?
F2 C207 F3 105.7(3) . . ?
F1 C207 C203 112.1(3) . . ?
F2 C207 C203 113.4(3) . . ?
F3 C207 C203 112.9(3) . . ?
F6 C208 F5 105.8(3) . . ?
F6 C208 F4 107.5(3) . . ?
F5 C208 F4 104.6(3) . . ?
F6 C208 C205 113.7(3) . . ?
F5 C208 C205 112.8(3) . . ?
F4 C208 C205 111.7(3) . . ?
C210 C209 C214 115.9(3) . . ?
C210 C209 B200 122.3(2) . . ?
C214 C209 B200 121.4(2) . . ?
C211 C210 C209 122.3(3) . . ?
C212 C211 C210 120.6(3) . . ?
C212 C211 C215 118.9(3) . . ?
C210 C211 C215 120.4(3) . . ?
C211 C212 C213 118.4(3) . . ?
C214 C213 C212 120.8(3) . . ?
C214 C213 C216 120.4(3) . . ?
C212 C213 C216 118.8(3) . . ?
C213 C214 C209 122.0(3) . . ?
F8 C215 F9 107.3(4) . . ?
F8 C215 F7 106.5(3) . . ?
F9 C215 F7 105.2(3) . . ?
F8 C215 C211 111.9(3) . . ?
F9 C215 C211 112.9(3) . . ?
F7 C215 C211 112.5(4) . . ?
F110 C216 F111 108.6(5) . . ?
F110 C216 F10 115.6(7) . . ?
F111 C216 F10 88.9(7) . . ?
F110 C216 F12 90.6(7) . . ?
F111 C216 F12 21.1(7) . . ?
F10 C216 F12 107.0(5) . . ?
F110 C216 F11 16.3(7) . . ?
F111 C216 F11 122.3(7) . . ?
F10 C216 F11 104.8(5) . . ?
F12 C216 F11 105.9(5) . . ?
F110 C216 F112 104.9(5) . . ?
F111 C216 F112 104.5(5) . . ?
F10 C216 F112 16.4(8) . . ?
F12 C216 F112 121.1(7) . . ?
F11 C216 F112 91.9(8) . . ?
F110 C216 C213 114.0(5) . . ?
F111 C216 C213 112.0(5) . . ?
F10 C216 C213 114.8(4) . . ?
F12 C216 C213 111.9(4) . . ?
F11 C216 C213 111.7(4) . . ?
F112 C216 C213 112.1(5) . . ?
C222 C217 C218 116.1(2) . . ?
C222 C217 B200 123.0(2) . . ?
C218 C217 B200 120.6(2) . . ?
C219 C218 C217 122.4(3) . . ?
C220 C219 C218 120.5(3) . . ?
C220 C219 C223 118.0(2) . . ?
C218 C219 C223 121.5(3) . . ?
C221 C220 C219 118.1(3) . . ?
C220 C221 C222 121.1(3) . . ?
C220 C221 C224 118.2(3) . . ?
C222 C221 C224 120.6(3) . . ?
C221 C222 C217 121.7(3) . . ?
F15 C223 F14 107.2(3) . . ?
F15 C223 F13 106.6(2) . . ?
F14 C223 F13 105.2(2) . . ?
F15 C223 C219 113.2(2) . . ?
F14 C223 C219 112.2(2) . . ?
F13 C223 C219 111.9(3) . . ?
F117 C224 F17 128.5(5) . . ?
F117 C224 F16 55.3(5) . . ?
F17 C224 F16 110.0(3) . . ?
F117 C224 F116 111.9(6) . . ?
F17 C224 F116 38.5(5) . . ?
F16 C224 F116 134.3(5) . . ?
F117 C224 F18 48.5(6) . . ?
F17 C224 F18 102.7(3) . . ?
F16 C224 F18 101.6(3) . . ?
F116 C224 F18 69.2(5) . . ?
F117 C224 F118 107.2(5) . . ?
F17 C224 F118 63.3(4) . . ?
F16 C224 F118 55.1(4) . . ?
F116 C224 F118 101.1(5) . . ?
F18 C224 F118 138.2(4) . . ?
F117 C224 C221 116.8(4) . . ?
F17 C224 C221 113.9(3) . . ?
F16 C224 C221 114.4(3) . . ?
F116 C224 C221 110.1(4) . . ?
F18 C224 C221 113.0(2) . . ?
F118 C224 C221 108.5(4) . . ?
C226 C225 C230 115.5(3) . . ?
C226 C225 B200 122.2(3) . . ?
C230 C225 B200 122.1(3) . . ?
C227 C226 C225 122.3(3) . . ?
C228 C227 C226 120.9(3) . . ?
C228 C227 C231 120.1(3) . . ?
C226 C227 C231 119.0(3) . . ?
C227 C228 C229 118.2(3) . . ?
C228 C229 C230 120.8(3) . . ?
C228 C229 C232 120.0(3) . . ?
C230 C229 C232 119.2(3) . . ?
C229 C230 C225 122.4(3) . . ?
F121 C231 F20 75.1(5) . . ?
F121 C231 F21 121.2(6) . . ?
F20 C231 F21 107.6(5) . . ?
F121 C231 F120 109.7(5) . . ?
F20 C231 F120 124.3(6) . . ?
F21 C231 F120 21.2(6) . . ?
F121 C231 F19 30.9(5) . . ?
F20 C231 F19 105.4(4) . . ?
F21 C231 F19 105.6(4) . . ?
F120 C231 F19 87.6(6) . . ?
F121 C231 F119 104.1(5) . . ?
F20 C231 F119 31.3(5) . . ?
F21 C231 F119 82.6(6) . . ?
F120 C231 F119 103.0(5) . . ?
F19 C231 F119 131.7(5) . . ?
F121 C231 C227 117.5(5) . . ?
F20 C231 C227 113.5(3) . . ?
F21 C231 C227 114.3(4) . . ?
F120 C231 C227 111.9(5) . . ?
F19 C231 C227 109.8(4) . . ?
F119 C231 C227 109.3(4) . . ?
F124 C232 F23 75.5(6) . . ?
F124 C232 F24 121.4(7) . . ?
F23 C232 F24 109.9(4) . . ?
F124 C232 F123 109.2(6) . . ?
F23 C232 F123 122.4(6) . . ?
F24 C232 F123 18.2(7) . . ?
F124 C232 F22 30.2(6) . . ?
F23 C232 F22 104.9(4) . . ?
F24 C232 F22 104.2(4) . . ?
F123 C232 F22 87.6(7) . . ?
F124 C232 F122 104.9(5) . . ?
F23 C232 F122 31.4(5) . . ?
F24 C232 F122 85.3(6) . . ?
F123 C232 F122 102.0(6) . . ?
F22 C232 F122 131.6(5) . . ?
F124 C232 C229 116.6(5) . . ?
F23 C232 C229 113.2(3) . . ?
F24 C232 C229 113.7(3) . . ?
F123 C232 C229 114.2(5) . . ?
F22 C232 C229 110.2(3) . . ?
F122 C232 C229 108.5(4) . . ?
C803 C802 C801 114.6(13) . . ?
C802 C803 C804 130.8(8) . . ?
C805 C804 C803 141.2(14) . . ?
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 C7 2.094(3) . ?
Rh1 C6 2.096(3) . ?
Rh1 P1 2.2354(8) . ?
P1 C4 1.837(3) . ?
P1 C9 1.849(4) . ?
P1 C12 1.864(4) . ?
P1 C109 1.900(10) . ?
B1 N3 1.566(5) . ?
B1 N2 1.567(5) . ?
N1 C1 1.490(5) . ?
N1 B3 1.573(5) . ?
N1 B2 1.576(5) . ?
B2 N2 1.567(5) . ?
N2 C2 1.501(4) . ?
B3 N3 1.570(5) . ?
N3 C3 1.496(5) . ?
C4 C8 1.525(5) . ?
C4 C5 1.536(5) . ?
C5 C6 1.517(5) . ?
C6 C7 1.418(5) . ?
C7 C8 1.518(5) . ?
C9 C10 1.526(8) . ?
C9 C11 1.527(10) . ?
C109 C110 1.49(3) . ?
C109 C111 1.57(4) . ?
C12 C13 1.497(6) . ?
C12 C14 1.539(5) . ?
B200 C225 1.638(4) . ?
B200 C217 1.640(4) . ?
B200 C209 1.640(4) . ?
B200 C201 1.643(4) . ?
C201 C206 1.398(4) . ?
C201 C202 1.404(4) . ?
C202 C203 1.394(4) . ?
C203 C204 1.381(4) . ?
C203 C207 1.490(4) . ?
C204 C205 1.382(4) . ?
C205 C206 1.393(4) . ?
C205 C208 1.495(4) . ?
C207 F1 1.326(4) . ?
C207 F2 1.329(4) . ?
C207 F3 1.330(4) . ?
C208 F6 1.327(4) . ?
C208 F5 1.328(4) . ?
C208 F4 1.332(4) . ?
C209 C210 1.396(4) . ?
C209 C214 1.408(4) . ?
C210 C211 1.391(4) . ?
C211 C212 1.385(5) . ?
C211 C215 1.495(5) . ?
C212 C213 1.388(5) . ?
C213 C214 1.386(4) . ?
C213 C216 1.500(4) . ?
C215 F8 1.325(5) . ?
C215 F9 1.332(5) . ?
C215 F7 1.338(5) . ?
C216 F110 1.317(5) . ?
C216 F111 1.328(6) . ?
C216 F10 1.328(5) . ?
C216 F12 1.334(5) . ?
C216 F11 1.340(6) . ?
C216 F112 1.354(6) . ?
C217 C222 1.397(4) . ?
C217 C218 1.401(4) . ?
C218 C219 1.391(4) . ?
C219 C220 1.388(4) . ?
C219 C223 1.496(4) . ?
C220 C221 1.387(4) . ?
C221 C222 1.396(4) . ?
C221 C224 1.492(4) . ?
C223 F15 1.329(4) . ?
C223 F14 1.338(3) . ?
C223 F13 1.344(4) . ?
C224 F117 1.242(6) . ?
C224 F17 1.307(4) . ?
C224 F16 1.315(4) . ?
C224 F116 1.325(6) . ?
C224 F18 1.381(4) . ?
C224 F118 1.392(6) . ?
C225 C226 1.399(4) . ?
C225 C230 1.400(4) . ?
C226 C227 1.397(4) . ?
C227 C228 1.381(5) . ?
C227 C231 1.494(5) . ?
C228 C229 1.383(5) . ?
C229 C230 1.395(4) . ?
C229 C232 1.493(5) . ?
C231 F121 1.286(6) . ?
C231 F20 1.304(5) . ?
C231 F21 1.312(5) . ?
C231 F120 1.326(6) . ?
C231 F19 1.374(5) . ?
C231 F119 1.379(6) . ?
C232 F124 1.297(6) . ?
C232 F23 1.310(4) . ?
C232 F24 1.320(5) . ?
C232 F123 1.322(6) . ?
C232 F22 1.370(5) . ?
C232 F122 1.390(6) . ?
C801 C802 1.402(6) . ?
C802 C803 1.402(6) . ?
C803 C804 1.403(7) . ?
C804 C805 1.402(6) . ?
