#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:36:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179486 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/83/4338348.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_4338348
loop_
_publ_author_name
'Burgess, Samantha A.'
'Devarajan, Deepa'
'Bolaño, Tamara'
'Ess, Daniel H.'
'Gunnoe, T. Brent'
'Sabat, Michal'
'Myers, William H.'
_publ_section_title
;
 1,2-Addition of Dihydrogen across Rhodium(III)-OMe Bonds.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5328
_journal_page_last               5340
_journal_paper_doi               10.1021/ic500636m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C73 H73 B F24 N4 O2 Rh'
_chemical_formula_weight         1608.07
_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-97
_cell_angle_alpha                113.5400(10)
_cell_angle_beta                 91.2830(10)
_cell_angle_gamma                107.7210(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0942(4)
_cell_length_b                   19.0640(6)
_cell_length_c                   19.0652(6)
_cell_measurement_reflns_used    9171
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      36.40
_cell_measurement_theta_min      3.26
_cell_volume                     3786.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53449
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         15417
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+8.5548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                14634
_reflns_number_total             15417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500636m_si_001.cif
_cod_data_source_block           C73H73BF24N4O2Rh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338347--4338348.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338348
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh Rh 0.764162(16) 0.033044(11) 0.994668(10) 0.01882(7) Uani 1 1 d U
F1 F 0.0386(3) 0.31353(16) 0.15545(19) 0.0911(10) Uani 1 1 d U
F2 F -0.0577(3) 0.28061(14) 0.0476(2) 0.0896(10) Uani 1 1 d U
F3 F 0.1296(3) 0.33881(15) 0.06911(19) 0.0769(8) Uani 1 1 d U
F4 F -0.2342(3) 0.5439(3) 0.1045(3) 0.1307(17) Uani 1 1 d U
F5 F -0.1822(4) 0.4767(2) -0.00281(19) 0.1237(16) Uani 1 1 d U
F6 F -0.0930(3) 0.6001(2) 0.06297(18) 0.0907(9) Uani 1 1 d U
F7 F 0.6761(2) 0.8089(3) 0.35945(19) 0.1046(13) Uani 1 1 d U
F8 F 0.6187(4) 0.9087(2) 0.4064(3) 0.172(3) Uani 1 1 d U
F9 F 0.5824(2) 0.82106(18) 0.45238(13) 0.0671(7) Uani 1 1 d U
F10 F 0.3812(8) 0.8321(3) 0.1450(2) 0.224(4) Uani 1 1 d U
F11 F 0.2740(5) 0.7205(5) 0.0892(3) 0.278(5) Uani 1 1 d U
F12 F 0.4370(7) 0.7483(6) 0.0964(3) 0.222(4) Uani 1 1 d U
F13 F -0.2999(2) 0.6357(2) 0.33193(15) 0.0841(9) Uani 1 1 d U
F14 F -0.2767(2) 0.71533(17) 0.45188(15) 0.0664(7) Uani 1 1 d U
F15 F -0.2432(2) 0.60368(19) 0.4168(2) 0.0841(9) Uani 1 1 d U
F16 F 0.1200(5) 0.95069(19) 0.4177(3) 0.159(2) Uani 1 1 d U
F17 F 0.0813(5) 0.9558(2) 0.5240(3) 0.165(2) Uani 1 1 d U
F18 F 0.2315(4) 0.94121(19) 0.4901(3) 0.158(2) Uani 1 1 d U
F19 F 0.4071(3) 0.4410(2) 0.4104(2) 0.0948(10) Uani 1 1 d U
F20 F 0.4042(9) 0.4563(7) 0.3134(3) 0.323(5) Uani 1 1 d U
F21 F 0.5106(4) 0.5411(4) 0.4054(7) 0.293(5) Uani 1 1 d U
F22 F 0.2006(2) 0.66376(14) 0.62239(12) 0.0590(6) Uani 1 1 d U
F23 F 0.02943(19) 0.58626(13) 0.55774(11) 0.0478(5) Uani 1 1 d U
F24 F 0.1457(2) 0.53429(15) 0.58914(13) 0.0604(6) Uani 1 1 d U
O1 O 0.82557(16) -0.05983(11) 0.95723(11) 0.0260(4) Uani 1 1 d U
O2 O 0.63147(16) -0.02593(12) 1.03348(11) 0.0261(4) Uani 1 1 d U
N1 N 0.71618(19) 0.13351(13) 1.04878(12) 0.0213(4) Uani 1 1 d U
N2 N 0.86694(19) 0.08478(13) 1.09927(12) 0.0213(4) Uani 1 1 d U
N3 N 0.88548(19) 0.08505(13) 0.94054(12) 0.0214(4) Uani 1 1 d U
N4 N 0.66488(19) -0.00753(13) 0.89041(12) 0.0214(4) Uani 1 1 d U
C1 C 0.7478(3) -0.13654(17) 0.90663(18) 0.0333(6) Uani 1 1 d U
H1A H 0.6734 -0.1475 0.9264 0.050 Uiso 1 1 calc R
H1B H 0.7822 -0.1781 0.9028 0.050 Uiso 1 1 calc R
H1C H 0.7334 -0.1379 0.8552 0.050 Uiso 1 1 calc R
C2 C 0.6598(3) -0.05964(19) 1.08163(18) 0.0328(6) Uani 1 1 d U
H2A H 0.7170 -0.0863 1.0607 0.049 Uiso 1 1 calc R
H2B H 0.5884 -0.0998 1.0840 0.049 Uiso 1 1 calc R
H2C H 0.6937 -0.0164 1.1339 0.049 Uiso 1 1 calc R
C3 C 0.6386(2) 0.15494(17) 1.01817(15) 0.0260(5) Uani 1 1 d U
H3 H 0.6060 0.1240 0.9647 0.031 Uiso 1 1 calc R
C4 C 0.6039(3) 0.22015(18) 1.06082(16) 0.0292(6) Uani 1 1 d U
H4 H 0.5488 0.2333 1.0365 0.035 Uiso 1 1 calc R
C5 C 0.6494(3) 0.26661(17) 1.13922(16) 0.0285(6) Uani 1 1 d U
C6 C 0.7311(2) 0.24409(16) 1.17056(15) 0.0269(5) Uani 1 1 d U
H6 H 0.7650 0.2743 1.2239 0.032 Uiso 1 1 calc R
C7 C 0.7632(2) 0.17840(15) 1.12514(14) 0.0227(5) Uani 1 1 d U
C8 C 0.8497(2) 0.15118(15) 1.15367(15) 0.0230(5) Uani 1 1 d U
C9 C 0.9125(3) 0.18930(17) 1.22796(15) 0.0282(5) Uani 1 1 d U
H9 H 0.8989 0.2354 1.2655 0.034 Uiso 1 1 calc R
C10 C 0.9962(3) 0.16089(17) 1.24863(16) 0.0300(6) Uani 1 1 d U
C11 C 1.0131(3) 0.09373(18) 1.19077(17) 0.0300(6) Uani 1 1 d U
H11 H 1.0700 0.0729 1.2018 0.036 Uiso 1 1 calc R
C12 C 0.9476(2) 0.05734(16) 1.11750(16) 0.0261(5) Uani 1 1 d U
H12 H 0.9602 0.0114 1.0789 0.031 Uiso 1 1 calc R
C13 C 0.6120(3) 0.33776(19) 1.19098(18) 0.0369(7) Uani 1 1 d U
C14 C 0.5244(4) 0.3536(2) 1.1446(2) 0.0556(10) Uani 1 1 d U
H14A H 0.5609 0.3664 1.1038 0.083 Uiso 1 1 calc R
H14B H 0.5027 0.3996 1.1795 0.083 Uiso 1 1 calc R
H14C H 0.4537 0.3049 1.1210 0.083 Uiso 1 1 calc R
C15 C 0.5517(4) 0.3156(2) 1.2532(2) 0.0510(9) Uani 1 1 d U
H15A H 0.4839 0.2652 1.2279 0.076 Uiso 1 1 calc R
H15B H 0.5252 0.3598 1.2864 0.076 Uiso 1 1 calc R
H15C H 0.6078 0.3078 1.2848 0.076 Uiso 1 1 calc R
C16 C 0.7211(4) 0.4147(2) 1.2292(2) 0.0499(9) Uani 1 1 d U
H16A H 0.7775 0.4048 1.2586 0.075 Uiso 1 1 calc R
H16B H 0.6980 0.4598 1.2645 0.075 Uiso 1 1 calc R
H16C H 0.7577 0.4289 1.1891 0.075 Uiso 1 1 calc R
C17 C 1.0663(3) 0.2046(2) 1.33073(18) 0.0437(8) Uani 1 1 d U
C18 C 0.9790(4) 0.2087(3) 1.3890(2) 0.0633(11) Uani 1 1 d U
H18A H 0.9274 0.2368 1.3813 0.095 Uiso 1 1 calc R
H18B H 1.0229 0.2386 1.4420 0.095 Uiso 1 1 calc R
H18C H 0.9315 0.1534 1.3806 0.095 Uiso 1 1 calc R
C19 C 1.1396(4) 0.2912(3) 1.3449(3) 0.0665(12) Uani 1 1 d U
H19A H 1.1985 0.2895 1.3104 0.100 Uiso 1 1 calc R
H19B H 1.1792 0.3216 1.3990 0.100 Uiso 1 1 calc R
H19C H 1.0881 0.3180 1.3344 0.100 Uiso 1 1 calc R
C20 C 1.1443(5) 0.1599(3) 1.3436(3) 0.0764(15) Uani 1 1 d U
H20A H 1.0966 0.1030 1.3292 0.115 Uiso 1 1 calc R
H20B H 1.1802 0.1859 1.3984 0.115 Uiso 1 1 calc R
H20C H 1.2062 0.1622 1.3115 0.115 Uiso 1 1 calc R
C21 C 0.9986(2) 0.12854(16) 0.96957(16) 0.0249(5) Uani 1 1 d U
H21 H 1.0264 0.1415 1.0218 0.030 Uiso 1 1 calc R
C22 C 1.0775(2) 0.15566(16) 0.92653(17) 0.0279(5) Uani 1 1 d U
H22 H 1.1574 0.1868 0.9496 0.033 Uiso 1 1 calc R
C23 C 1.0402(2) 0.13753(17) 0.85001(17) 0.0280(5) Uani 1 1 d U
C24 C 0.9213(2) 0.09178(17) 0.82029(16) 0.0269(5) Uani 1 1 d U
H24 H 0.8917 0.0782 0.7682 0.032 Uiso 1 1 calc R
C25 C 0.8460(2) 0.06595(15) 0.86566(15) 0.0227(5) Uani 1 1 d U
C26 C 0.7203(2) 0.01536(16) 0.83800(14) 0.0230(5) Uani 1 1 d U
C27 C 0.6599(2) -0.00692(18) 0.76534(16) 0.0298(6) Uani 1 1 d U
H27 H 0.7005 0.0095 0.7294 0.036 Uiso 1 1 calc R
C28 C 0.5405(3) -0.05300(19) 0.74461(16) 0.0327(6) Uani 1 1 d U
C29 C 0.4869(2) -0.07538(18) 0.80003(17) 0.0314(6) Uani 1 1 d U
H29 H 0.4056 -0.1072 0.7884 0.038 Uiso 1 1 calc R
C30 C 0.5499(2) -0.05209(17) 0.87143(16) 0.0270(5) Uani 1 1 d U
H30 H 0.5110 -0.0680 0.9082 0.032 Uiso 1 1 calc R
C31 C 1.1227(3) 0.1637(2) 0.79856(19) 0.0394(7) Uani 1 1 d U
C32 C 1.0743(4) 0.2141(3) 0.7687(3) 0.0565(10) Uani 1 1 d U
H32A H 0.9956 0.1807 0.7382 0.085 Uiso 1 1 calc R
H32B H 1.1267 0.2319 0.7360 0.085 Uiso 1 1 calc R
H32C H 1.0697 0.2619 0.8128 0.085 Uiso 1 1 calc R
C33 C 1.2472(3) 0.2163(3) 0.8433(3) 0.0591(11) Uani 1 1 d U
H33A H 1.2443 0.2643 0.8878 0.089 Uiso 1 1 calc R
H33B H 1.2966 0.2336 0.8092 0.089 Uiso 1 1 calc R
H33C H 1.2805 0.1845 0.8617 0.089 Uiso 1 1 calc R
C34 C 1.1271(4) 0.0870(3) 0.7311(3) 0.0709(14) Uani 1 1 d U
H34A H 1.1595 0.0563 0.7514 0.106 Uiso 1 1 calc R
H34B H 1.1772 0.1026 0.6963 0.106 Uiso 1 1 calc R
H34C H 1.0474 0.0531 0.7024 0.106 Uiso 1 1 calc R
C35 C 0.4701(3) -0.0778(3) 0.6657(2) 0.0539(10) Uani 1 1 d U
C36 C 0.4394(7) -0.1677(3) 0.6197(3) 0.121(3) Uani 1 1 d U
H36A H 0.3958 -0.1844 0.5684 0.181 Uiso 1 1 calc R
H36B H 0.3905 -0.1964 0.6469 0.181 Uiso 1 1 calc R
H36C H 0.5116 -0.1811 0.6137 0.181 Uiso 1 1 calc R
C37 C 0.3593(4) -0.0519(5) 0.6800(3) 0.106(2) Uani 1 1 d U
H37A H 0.3166 -0.0628 0.6304 0.159 Uiso 1 1 calc R
H37B H 0.3836 0.0064 0.7143 0.159 Uiso 1 1 calc R
H37C H 0.3079 -0.0830 0.7043 0.159 Uiso 1 1 calc R
C38 C 0.5370(4) -0.0328(3) 0.6210(2) 0.0581(10) Uani 1 1 d U
H38A H 0.6078 -0.0470 0.6093 0.087 Uiso 1 1 calc R
H38B H 0.5595 0.0261 0.6524 0.087 Uiso 1 1 calc R
H38C H 0.4867 -0.0483 0.5724 0.087 Uiso 1 1 calc R
C39 C 0.4759(12) 0.4877(7) 0.0256(8) 0.176(6) Uani 1 1 d U
H39A H 0.5187 0.4563 0.0381 0.212 Uiso 1 1 calc R
H39B H 0.3928 0.4523 0.0044 0.212 Uiso 1 1 calc R
C40 C 0.4829(12) 0.5633(8) 0.0983(8) 0.176(5) Uani 1 1 d U
H40A H 0.5657 0.5961 0.1233 0.212 Uiso 1 1 calc R
H40B H 0.4466 0.5977 0.0855 0.212 Uiso 1 1 calc R
C41 C 0.427(2) 0.5364(11) 0.1417(13) 0.278(10) Uani 1 1 d U
H41A H 0.3674 0.4831 0.1101 0.417 Uiso 1 1 calc R
H41B H 0.3887 0.5742 0.1726 0.417 Uiso 1 1 calc R
H41C H 0.4815 0.5307 0.1763 0.417 Uiso 1 1 calc R
C111 C 0.0752(2) 0.55962(17) 0.23257(16) 0.0283(5) Uani 1 1 d U
C112 C 0.0818(3) 0.48136(18) 0.20263(18) 0.0336(6) Uani 1 1 d U
H112 H 0.1311 0.4690 0.2320 0.040 Uiso 1 1 calc R
C113 C 0.0181(3) 0.42083(19) 0.1308(2) 0.0409(7) Uani 1 1 d U
C114 C -0.0558(3) 0.4355(2) 0.0861(2) 0.0452(8) Uani 1 1 d U
H114 H -0.0990 0.3941 0.0373 0.054 Uiso 1 1 calc R
C115 C -0.0648(3) 0.5120(2) 0.11467(19) 0.0422(7) Uani 1 1 d U
C116 C -0.0013(3) 0.57227(18) 0.18636(17) 0.0330(6) Uani 1 1 d U
H116 H -0.0104 0.6241 0.2047 0.040 Uiso 1 1 calc R
C117 C 0.0333(4) 0.3397(2) 0.1008(3) 0.0568(10) Uani 1 1 d U
C118 C -0.1463(4) 0.5307(3) 0.0699(2) 0.0647(11) Uani 1 1 d U
C121 C 0.2729(2) 0.68954(16) 0.29216(16) 0.0276(5) Uani 1 1 d U
C122 C 0.3783(3) 0.73439(18) 0.34514(17) 0.0321(6) Uani 1 1 d U
H122 H 0.3842 0.7296 0.3927 0.039 Uiso 1 1 calc R
C123 C 0.4744(3) 0.78560(19) 0.33041(19) 0.0365(6) Uani 1 1 d U
C124 C 0.4693(3) 0.79507(19) 0.2623(2) 0.0390(7) Uani 1 1 d U
H124 H 0.5349 0.8304 0.2524 0.047 Uiso 1 1 calc R
C125 C 0.3665(3) 0.75189(19) 0.20905(19) 0.0379(7) Uani 1 1 d U
C126 C 0.2705(3) 0.69990(18) 0.22351(17) 0.0328(6) Uani 1 1 d U
H126 H 0.2012 0.6705 0.1856 0.039 Uiso 1 1 calc R
C127 C 0.5853(3) 0.8325(3) 0.3882(3) 0.0572(10) Uani 1 1 d U
C128 C 0.3574(4) 0.7627(2) 0.1360(2) 0.0544(10) Uani 1 1 d U
C131 C 0.0795(2) 0.69389(17) 0.35550(16) 0.0270(5) Uani 1 1 d U
C132 C -0.0388(3) 0.66068(18) 0.36032(16) 0.0296(6) Uani 1 1 d U
H132 H -0.0753 0.6032 0.3380 0.036 Uiso 1 1 calc R
C133 C -0.1050(3) 0.70904(19) 0.39676(17) 0.0337(6) Uani 1 1 d U
C134 C -0.0561(3) 0.7929(2) 0.42972(18) 0.0379(7) Uani 1 1 d U
H134 H -0.1018 0.8260 0.4536 0.046 Uiso 1 1 calc R
C135 C 0.0618(3) 0.82748(19) 0.42697(18) 0.0386(7) Uani 1 1 d U
C136 C 0.1275(3) 0.77861(17) 0.39049(17) 0.0322(6) Uani 1 1 d U
H136 H 0.2080 0.8040 0.3895 0.039 Uiso 1 1 calc R
C137 C -0.2312(3) 0.6667(2) 0.3992(2) 0.0476(8) Uani 1 1 d U
C138 C 0.1201(4) 0.9180(2) 0.4633(3) 0.0590(10) Uani 1 1 d U
C141 C 0.1977(2) 0.60169(16) 0.37295(16) 0.0268(5) Uani 1 1 d U
C142 C 0.2833(3) 0.56431(19) 0.35711(19) 0.0340(6) Uani 1 1 d U
H142 H 0.3178 0.5595 0.3119 0.041 Uiso 1 1 calc R
C143 C 0.3197(3) 0.5340(2) 0.4054(2) 0.0409(7) Uani 1 1 d U
C144 C 0.2737(3) 0.5407(2) 0.4726(2) 0.0385(7) Uani 1 1 d U
H144 H 0.2986 0.5200 0.5056 0.046 Uiso 1 1 calc R
C145 C 0.1903(3) 0.57839(18) 0.49017(17) 0.0318(6) Uani 1 1 d U
C146 C 0.1530(2) 0.60817(16) 0.44148(16) 0.0279(5) Uani 1 1 d U
H146 H 0.0955 0.6337 0.4553 0.033 Uiso 1 1 calc R
C147 C 0.4116(4) 0.4946(4) 0.3845(3) 0.0746(15) Uani 1 1 d U
C148 C 0.1415(3) 0.5897(2) 0.56379(18) 0.0400(7) Uani 1 1 d U
B1 B 0.1562(3) 0.63548(18) 0.31355(18) 0.0258(6) Uani 1 1 d U
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'
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
O2 Rh O1 92.51(8) .
O2 Rh N2 90.94(8) .
O1 Rh N2 91.73(8) .
O2 Rh N4 92.52(8) .
O1 Rh N4 92.66(8) .
N2 Rh N4 174.29(8) .
O2 Rh N1 86.89(8) .
O1 Rh N1 171.36(8) .
N2 Rh N1 79.68(9) .
N4 Rh N1 95.97(8) .
O2 Rh N3 172.21(8) .
O1 Rh N3 86.78(8) .
N2 Rh N3 96.84(9) .
N4 Rh N3 79.77(9) .
N1 Rh N3 94.97(8) .
C1 O1 Rh 117.84(16) .
C2 O2 Rh 117.26(16) .
C3 N1 C7 118.2(2) .
C3 N1 Rh 126.70(18) .
C7 N1 Rh 114.87(16) .
C12 N2 C8 119.5(2) .
C12 N2 Rh 124.35(18) .
C8 N2 Rh 116.11(17) .
C21 N3 C25 118.7(2) .
C21 N3 Rh 126.17(18) .
C25 N3 Rh 114.81(17) .
C30 N4 C26 119.1(2) .
C30 N4 Rh 124.86(17) .
C26 N4 Rh 115.98(17) .
N1 C3 C4 122.9(2) .
C3 C4 C5 120.2(2) .
C6 C5 C4 116.5(2) .
C6 C5 C13 120.2(3) .
C4 C5 C13 123.2(3) .
C7 C6 C5 121.0(2) .
N1 C7 C6 121.2(2) .
N1 C7 C8 114.5(2) .
C6 C7 C8 124.3(2) .
N2 C8 C9 120.6(2) .
N2 C8 C7 114.4(2) .
C9 C8 C7 125.0(2) .
C8 C9 C10 120.8(2) .
C11 C10 C9 116.8(2) .
C11 C10 C17 123.1(3) .
C9 C10 C17 120.1(3) .
C12 C11 C10 120.3(3) .
N2 C12 C11 121.9(2) .
C14 C13 C16 109.2(3) .
C14 C13 C5 111.7(3) .
C16 C13 C5 109.2(3) .
C14 C13 C15 108.5(3) .
C16 C13 C15 110.3(3) .
C5 C13 C15 107.9(2) .
C20 C17 C10 111.9(3) .
C20 C17 C19 110.9(4) .
C10 C17 C19 108.5(3) .
C20 C17 C18 108.2(4) .
C10 C17 C18 108.7(3) .
C19 C17 C18 108.6(4) .
N3 C21 C22 122.6(2) .
C21 C22 C23 120.3(3) .
C24 C23 C22 116.5(2) .
C24 C23 C31 120.3(3) .
C22 C23 C31 123.1(3) .
C23 C24 C25 121.0(3) .
N3 C25 C24 120.9(2) .
N3 C25 C26 114.7(2) .
C24 C25 C26 124.4(2) .
N4 C26 C27 121.0(2) .
N4 C26 C25 114.6(2) .
C27 C26 C25 124.4(2) .
C28 C27 C26 120.8(2) .
C27 C28 C29 116.5(3) .
C27 C28 C35 122.5(3) .
C29 C28 C35 121.0(3) .
C30 C29 C28 121.0(3) .
N4 C30 C29 121.7(2) .
C33 C31 C23 111.8(3) .
C33 C31 C34 109.3(3) .
C23 C31 C34 108.3(3) .
C33 C31 C32 108.3(3) .
C23 C31 C32 108.4(3) .
C34 C31 C32 110.8(4) .
C36 C35 C38 110.1(4) .
C36 C35 C28 108.4(4) .
C38 C35 C28 112.6(3) .
C36 C35 C37 112.6(5) .
C38 C35 C37 105.1(4) .
C28 C35 C37 108.1(3) .
C39 C39 C40 107.7(13) 2_665
C41 C40 C39 104.8(14) .
C112 C111 C116 115.3(3) .
C112 C111 B1 124.1(3) .
C116 C111 B1 120.5(2) .
C111 C112 C113 122.0(3) .
C114 C113 C112 121.3(3) .
C114 C113 C117 119.5(3) .
C112 C113 C117 119.2(3) .
C113 C114 C115 117.9(3) .
C114 C115 C116 120.8(3) .
C114 C115 C118 120.3(3) .
C116 C115 C118 118.9(3) .
C111 C116 C115 122.7(3) .
F3 C117 F1 106.7(4) .
F3 C117 F2 107.2(3) .
F1 C117 F2 103.6(3) .
F3 C117 C113 113.1(3) .
F1 C117 C113 112.9(3) .
F2 C117 C113 112.7(4) .
F4 C118 F5 111.5(4) .
F4 C118 F6 103.5(5) .
F5 C118 F6 102.5(4) .
F4 C118 C115 112.7(4) .
F5 C118 C115 113.6(4) .
F6 C118 C115 112.1(4) .
C122 C121 C126 115.8(3) .
C122 C121 B1 121.6(2) .
C126 C121 B1 122.4(3) .
C121 C122 C123 122.2(3) .
C124 C123 C122 120.8(3) .
C124 C123 C127 118.4(3) .
C122 C123 C127 120.7(3) .
C123 C124 C125 118.4(3) .
C124 C125 C126 120.8(3) .
C124 C125 C128 119.5(3) .
C126 C125 C128 119.7(3) .
C125 C126 C121 122.1(3) .
F8 C127 F9 109.1(4) .
F8 C127 F7 105.2(4) .
F9 C127 F7 102.9(3) .
F8 C127 C123 112.7(4) .
F9 C127 C123 114.7(3) .
F7 C127 C123 111.3(4) .
F11 C128 F10 110.6(6) .
F11 C128 F12 100.3(6) .
F10 C128 F12 96.1(6) .
F11 C128 C125 118.1(3) .
F10 C128 C125 115.0(4) .
F12 C128 C125 113.6(4) .
C136 C131 C132 115.7(3) .
C136 C131 B1 123.0(3) .
C132 C131 B1 121.3(2) .
C133 C132 C131 122.2(3) .
C134 C133 C132 121.0(3) .
C134 C133 C137 121.3(3) .
C132 C133 C137 117.7(3) .
C133 C134 C135 118.0(3) .
C134 C135 C136 120.7(3) .
C134 C135 C138 120.3(3) .
C136 C135 C138 119.0(3) .
C135 C136 C131 122.4(3) .
F13 C137 F14 107.6(3) .
F13 C137 F15 105.2(4) .
F14 C137 F15 106.0(3) .
F13 C137 C133 112.6(3) .
F14 C137 C133 112.8(3) .
F15 C137 C133 112.0(3) .
F16 C138 F17 108.6(5) .
F16 C138 F18 103.2(5) .
F17 C138 F18 101.5(5) .
F16 C138 C135 114.6(4) .
F17 C138 C135 114.6(4) .
F18 C138 C135 113.0(3) .
C142 C141 C146 115.5(3) .
C142 C141 B1 120.5(2) .
C146 C141 B1 123.9(2) .
C141 C142 C143 122.3(3) .
C144 C143 C142 121.0(3) .
C144 C143 C147 119.7(3) .
C142 C143 C147 119.3(3) .
C143 C144 C145 117.8(3) .
C144 C145 C146 121.2(3) .
C144 C145 C148 119.6(3) .
C146 C145 C148 119.2(3) .
C145 C146 C141 122.1(3) .
F21 C147 F20 104.4(7) .
F21 C147 F19 105.5(5) .
F20 C147 F19 103.3(6) .
F21 C147 C143 114.5(5) .
F20 C147 C143 112.9(4) .
F19 C147 C143 115.1(4) .
F24 C148 F23 106.6(3) .
F24 C148 F22 106.6(3) .
F23 C148 F22 104.8(3) .
F24 C148 C145 113.0(3) .
F23 C148 C145 113.2(3) .
F22 C148 C145 112.0(3) .
C131 B1 C121 108.5(2) .
C131 B1 C141 109.8(2) .
C121 B1 C141 109.5(2) .
C131 B1 C111 109.0(2) .
C121 B1 C111 108.8(2) .
C141 B1 C111 111.2(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh O2 2.0015(18) .
Rh O1 2.0026(18) .
Rh N2 2.017(2) .
Rh N4 2.022(2) .
Rh N1 2.048(2) .
Rh N3 2.049(2) .
F1 C117 1.330(5) .
F2 C117 1.338(5) .
F3 C117 1.326(5) .
F4 C118 1.300(6) .
F5 C118 1.316(5) .
F6 C118 1.345(6) .
F7 C127 1.355(6) .
F8 C127 1.276(5) .
F9 C127 1.326(5) .
F10 C128 1.203(5) .
F11 C128 1.164(5) .
F12 C128 1.264(7) .
F13 C137 1.316(4) .
F14 C137 1.327(4) .
F15 C137 1.341(5) .
F16 C138 1.256(6) .
F17 C138 1.283(6) .
F18 C138 1.303(6) .
F19 C147 1.289(5) .
F20 C147 1.242(8) .
F21 C147 1.195(8) .
F22 C148 1.358(4) .
F23 C148 1.337(4) .
F24 C148 1.338(4) .
O1 C1 1.396(3) .
O2 C2 1.402(3) .
N1 C3 1.337(3) .
N1 C7 1.359(3) .
N2 C12 1.337(3) .
N2 C8 1.358(3) .
N3 C21 1.332(3) .
N3 C25 1.359(3) .
N4 C30 1.341(3) .
N4 C26 1.356(3) .
C3 C4 1.381(4) .
C4 C5 1.389(4) .
C5 C6 1.398(4) .
C5 C13 1.531(4) .
C6 C7 1.383(4) .
C7 C8 1.480(3) .
C8 C9 1.380(4) .
C9 C10 1.400(4) .
C10 C11 1.392(4) .
C10 C17 1.527(4) .
C11 C12 1.379(4) .
C13 C14 1.536(5) .
C13 C16 1.533(5) .
C13 C15 1.538(5) .
C17 C20 1.523(5) .
C17 C19 1.526(6) .
C17 C18 1.545(6) .
C21 C22 1.387(4) .
C22 C23 1.387(4) .
C23 C24 1.398(4) .
C23 C31 1.529(4) .
C24 C25 1.387(4) .
C25 C26 1.477(4) .
C26 C27 1.389(4) .
C27 C28 1.392(4) .
C28 C29 1.393(4) .
C28 C35 1.530(4) .
C29 C30 1.377(4) .
C31 C33 1.530(5) .
C31 C34 1.531(5) .
C31 C32 1.534(5) .
C35 C36 1.497(7) .
C35 C38 1.520(5) .
C35 C37 1.558(7) .
C39 C39 1.32(3) 2_665
C39 C40 1.527(18) .
C40 C41 1.247(18) .
C111 C112 1.397(4) .
C111 C116 1.401(4) .
C111 B1 1.649(4) .
C112 C113 1.396(5) .
C113 C114 1.382(5) .
C113 C117 1.491(5) .
C114 C115 1.378(5) .
C115 C116 1.393(4) .
C115 C118 1.498(5) .
C121 C122 1.402(4) .
C121 C126 1.400(4) .
C121 B1 1.642(4) .
C122 C123 1.388(4) .
C123 C124 1.384(5) .
C123 C127 1.493(5) .
C124 C125 1.380(5) .
C125 C126 1.392(4) .
C125 C128 1.494(4) .
C131 C136 1.394(4) .
C131 C132 1.400(4) .
C131 B1 1.640(4) .
C132 C133 1.391(4) .
C133 C134 1.381(5) .
C133 C137 1.505(5) .
C134 C135 1.389(5) .
C135 C136 1.394(4) .
C135 C138 1.495(5) .
C141 C142 1.401(4) .
C141 C146 1.399(4) .
C141 B1 1.644(4) .
C142 C143 1.392(4) .
C143 C144 1.383(5) .
C143 C147 1.498(5) .
C144 C145 1.382(4) .
C145 C146 1.395(4) .
C145 C148 1.496(4) .
