#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:47:42 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178701 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/12/4081293.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_4081293
loop_
_publ_author_name
'Timerbulatova, Marina G.'
'Gatus, Mark R. D.'
'Vuong, Khuong Q.'
'Bhadbhade, Mohan'
'Algarra, Andr G.'
'Macgregor, Stuart A.'
'Messerle, Barbara A.'
_publ_section_title
;
 Bimetallic Complexes for Enhancing Catalyst Efficiency: Probing the
 Relationship between Activity and Intermetallic Distance
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5071
_journal_paper_doi               10.1021/om4005059
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C98 H70 B2 F48 N8 Rh2'
_chemical_formula_weight         2499.06
_chemical_name_systematic
; 

 ? 

;
_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                 92.273(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5005(7)
_cell_length_b                   36.379(2)
_cell_length_c                   11.3772(7)
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.820
_cell_measurement_theta_min      2.712
_cell_volume                     5169.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT  '
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.1512
_diffrn_reflns_av_sigmaI/netI    0.2144
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33437
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         7846
_refine_ls_number_restraints     583
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.2195
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.3008
_reflns_number_gt                3537
_reflns_number_total             7846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4005059_si_002.cif
_cod_data_source_block           mark2_p21byc
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4081293
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
B1 B 0.4219(12) 0.1242(4) 0.9057(18) 0.051(5) Uani 1 1 d . A 1
C11A C 0.2928(9) 0.1210(3) 0.9186(11) 0.029(3) Uani 1 1 d . A 1
C12A C 0.2391(7) 0.0878(3) 0.9064(11) 0.032(3) Uani 1 1 d D A 1
H12C H 0.2791 0.0665 0.8883 0.038 Uiso 1 1 calc R A 1
C13A C 0.1297(9) 0.0842(2) 0.9194(12) 0.032(3) Uani 1 1 d D A 1
C14A C 0.0699(9) 0.1141(2) 0.9582(14) 0.052(5) Uani 1 1 d D A 1
H14C H -0.0047 0.1119 0.9698 0.062 Uiso 1 1 calc R A 1
C15A C 0.1237(8) 0.1473(3) 0.9792(11) 0.032(3) Uani 1 1 d D A 1
C16A C 0.2308(7) 0.1492(3) 0.9594(10) 0.029(3) Uani 1 1 d D A 1
H16C H 0.2655 0.1720 0.9752 0.034 Uiso 1 1 calc R A 1
C17A C 0.0750(6) 0.04838(19) 0.8976(9) 0.048(4) Uani 1 1 d D A 1
F1 F 0.1379(5) 0.01972(17) 0.9202(8) 0.072(3) Uani 1 1 d D A 1
F2 F -0.0100(6) 0.0433(2) 0.9631(9) 0.103(4) Uani 1 1 d D A 1
F3 F 0.0401(9) 0.0462(2) 0.7868(8) 0.141(6) Uani 1 1 d D A 1
C18A C 0.0621(6) 0.1801(2) 1.0157(10) 0.075(4) Uani 1 1 d DU . .
F4 F 0.0334(12) 0.2001(4) 0.9200(10) 0.086(4) Uani 0.60 1 d PDU A 1
F5 F -0.0270(9) 0.1727(4) 1.0702(13) 0.083(4) Uani 0.60 1 d PDU A 1
F6 F 0.1196(9) 0.2031(4) 1.0843(13) 0.084(4) Uani 0.60 1 d PDU A 1
F4' F 0.0866(17) 0.2109(4) 0.962(2) 0.088(5) Uani 0.40 1 d PDU A 2
F5' F -0.0434(9) 0.1752(7) 1.0016(19) 0.078(5) Uani 0.40 1 d PDU A 2
F6' F 0.0819(17) 0.1852(6) 1.1309(12) 0.090(5) Uani 0.40 1 d PDU A 2
C21A C 0.4579(10) 0.1668(3) 0.8743(15) 0.053(5) Uani 1 1 d . . .
C22A C 0.4002(12) 0.1874(4) 0.7973(19) 0.135(5) Uani 1 1 d DU A .
H22C H 0.3332 0.1782 0.7681 0.163 Uiso 1 1 calc R . .
C23A C 0.4343(12) 0.2218(4) 0.7580(18) 0.140(5) Uani 1 1 d DU . .
C24A C 0.5285(11) 0.2362(5) 0.8030(19) 0.148(5) Uani 1 1 d DU A .
H24C H 0.5517 0.2597 0.7777 0.178 Uiso 1 1 calc R . .
C25A C 0.5901(11) 0.2166(5) 0.886(2) 0.156(5) Uani 1 1 d DU . .
C26A C 0.5560(10) 0.1823(4) 0.912(2) 0.110(8) Uani 1 1 d D A .
H26C H 0.6026 0.1675 0.9604 0.132 Uiso 1 1 calc R . .
C27A C 0.3661(8) 0.2421(3) 0.6693(11) 0.127(6) Uani 1 1 d DU A .
F7 F 0.3673(14) 0.2274(5) 0.5611(15) 0.146(6) Uani 0.65 1 d PDU A 1
F8 F 0.2622(9) 0.2417(4) 0.6968(16) 0.121(6) Uani 0.65 1 d PDU A 1
F9 F 0.3921(14) 0.2773(3) 0.6567(19) 0.134(6) Uani 0.65 1 d PDU A 1
F7' F 0.302(2) 0.2244(8) 0.594(3) 0.138(7) Uani 0.35 1 d PDU A 2
F8' F 0.308(2) 0.2647(7) 0.733(2) 0.131(6) Uani 0.35 1 d PDU A 2
F9' F 0.432(2) 0.2628(7) 0.608(3) 0.139(13) Uani 0.35 1 d PDU A 2
C28A C 0.6951(8) 0.2316(3) 0.9303(13) 0.166(5) Uani 1 1 d DU A .
F10 F 0.7686(14) 0.2113(5) 0.878(2) 0.171(5) Uani 0.50 1 d PDU A 1
F11 F 0.7193(17) 0.2666(3) 0.913(2) 0.172(5) Uani 0.50 1 d PDU A 1
F12 F 0.7072(17) 0.2249(6) 1.0451(14) 0.172(5) Uani 0.50 1 d PDU A 1
F10' F 0.7634(15) 0.2099(5) 0.989(2) 0.172(5) Uani 0.50 1 d PDU A 2
F11' F 0.7485(16) 0.2464(6) 0.8416(16) 0.172(5) Uani 0.50 1 d PDU A 2
F12' F 0.6753(15) 0.2602(5) 1.002(2) 0.175(5) Uani 0.50 1 d PDU A 2
C31A C 0.4725(9) 0.1102(3) 1.0369(13) 0.036(4) Uani 1 1 d . . .
C32A C 0.4811(10) 0.1320(4) 1.1327(12) 0.069(6) Uani 1 1 d D A .
H32C H 0.4597 0.1569 1.1242 0.083 Uiso 1 1 calc R . .
C33A C 0.5198(11) 0.1202(4) 1.2444(14) 0.066(5) Uani 1 1 d D . .
C34A C 0.5518(11) 0.0847(2) 1.2540(14) 0.061(5) Uani 1 1 d D A .
H34C H 0.5800 0.0761 1.3278 0.073 Uiso 1 1 calc R . .
C35A C 0.5449(11) 0.0608(3) 1.1609(16) 0.057(3) Uani 1 1 d DU . .
C36A C 0.5042(8) 0.0736(3) 1.0525(11) 0.031(3) Uani 1 1 d D A .
H36C H 0.4978 0.0571 0.9879 0.038 Uiso 1 1 calc R . .
C37A C 0.5316(10) 0.1473(3) 1.3412(10) 0.099(7) Uani 1 1 d D A .
F13 F 0.4378(8) 0.1620(3) 1.3634(10) 0.154(6) Uani 1 1 d D . .
F14 F 0.5705(11) 0.1322(3) 1.4403(11) 0.163(6) Uani 1 1 d D . .
F15 F 0.5964(9) 0.1750(3) 1.3156(11) 0.156(6) Uani 1 1 d D . .
C38A C 0.5748(6) 0.02136(18) 1.1740(8) 0.061(3) Uani 1 1 d DU A .
F16 F 0.6157(14) 0.0109(7) 1.0712(11) 0.059(4) Uani 0.50 1 d PDU A 1
F17 F 0.6539(11) 0.0160(7) 1.2545(13) 0.084(5) Uani 0.50 1 d PDU A 1
F18 F 0.4976(14) -0.0024(7) 1.1951(19) 0.061(5) Uani 0.50 1 d PDU A 1
F16' F 0.6451(13) 0.0081(8) 1.1002(13) 0.065(5) Uani 0.50 1 d PDU A 2
F17' F 0.6118(13) 0.0133(7) 1.2825(10) 0.079(5) Uani 0.50 1 d PDU A 2
F18' F 0.4846(13) 0.0019(7) 1.1570(16) 0.053(4) Uani 0.50 1 d PDU A 2
C41A C 0.4648(10) 0.0990(3) 0.7969(14) 0.039(4) Uani 1 1 d . . .
C42A C 0.5733(9) 0.0910(3) 0.7975(15) 0.063(5) Uani 1 1 d D A .
H42A H 0.6177 0.0993 0.8618 0.075 Uiso 1 1 calc R . .
C43A C 0.6211(9) 0.0710(5) 0.706(2) 0.108(5) Uani 1 1 d DU . .
C44A C 0.5580(9) 0.0593(5) 0.6163(15) 0.108(9) Uani 1 1 d D A .
H44A H 0.5868 0.0455 0.5540 0.130 Uiso 1 1 calc R . .
C45A C 0.4465(15) 0.0678(5) 0.6155(14) 0.116(5) Uani 1 1 d DU . .
C46A C 0.4019(14) 0.0878(4) 0.7066(10) 0.061(5) Uani 1 1 d D A .
H46A H 0.3276 0.0934 0.7040 0.073 Uiso 1 1 calc R . .
C47A C 0.7378(6) 0.0629(3) 0.7195(11) 0.118(5) Uani 1 1 d DU A .
F19 F 0.7949(13) 0.0931(3) 0.7454(17) 0.129(5) Uani 0.60 1 d PDU A 1
F20 F 0.7573(11) 0.0397(4) 0.8090(14) 0.113(5) Uani 0.60 1 d PDU A 1
F21 F 0.7773(13) 0.0480(5) 0.6249(12) 0.143(5) Uani 0.60 1 d PDU A 1
F19' F 0.7973(19) 0.0790(6) 0.8045(17) 0.130(6) Uani 0.40 1 d PDU A 2
F20' F 0.7586(17) 0.0272(3) 0.722(2) 0.125(6) Uani 0.40 1 d PDU A 2
F21' F 0.7760(17) 0.0752(7) 0.6177(15) 0.117(5) Uani 0.40 1 d PDU A 2
C48A C 0.3796(8) 0.0575(3) 0.5107(10) 0.131(4) Uani 1 1 d DU A .
F22 F 0.4185(9) 0.0333(3) 0.4376(9) 0.146(4) Uani 1 1 d DU . .
F23 F 0.2859(9) 0.0455(4) 0.5430(10) 0.170(5) Uani 1 1 d DU . .
F24 F 0.3614(12) 0.0885(3) 0.4494(12) 0.188(5) Uani 1 1 d DU . .
Rh1 Rh 0.01058(8) 0.13345(3) 0.38474(12) 0.0474(4) Uani 1 1 d . . .
N1 N 0.1100(8) 0.0981(3) 0.2951(9) 0.035(3) Uani 1 1 d . . .
N2 N 0.0760(7) 0.0638(3) 0.2565(10) 0.035(3) Uani 1 1 d . . .
N3 N -0.1135(8) 0.1130(3) 0.2763(10) 0.039(3) Uani 1 1 d . . .
N4 N -0.1100(8) 0.0780(3) 0.2282(11) 0.044(3) Uani 1 1 d . . .
C1 C 0.1303(14) 0.1447(5) 0.5188(18) 0.083(6) Uani 1 1 d . . .
H1 H 0.1912 0.1268 0.5182 0.100 Uiso 1 1 calc R . .
C2 C 0.0889(16) 0.1500(5) 0.6392(17) 0.089(6) Uani 1 1 d . . .
H22 H 0.1088 0.1750 0.6668 0.107 Uiso 1 1 calc R . .
H21 H 0.1252 0.1322 0.6933 0.107 Uiso 1 1 calc R . .
C3 C -0.0305(16) 0.1455(6) 0.648(2) 0.118(8) Uani 1 1 d . . .
H32 H -0.0583 0.1643 0.7017 0.142 Uiso 1 1 calc R . .
H31 H -0.0464 0.1209 0.6805 0.142 Uiso 1 1 calc R . .
C4 C -0.0902(12) 0.1499(5) 0.5151(17) 0.075(6) Uani 1 1 d . . .
H4 H -0.1614 0.1373 0.5090 0.089 Uiso 1 1 calc R . .
C5 C -0.0850(12) 0.1789(4) 0.444(2) 0.089(7) Uani 1 1 d . . .
H5 H -0.1517 0.1835 0.3943 0.106 Uiso 1 1 calc R . .
C6 C -0.0169(14) 0.2122(4) 0.465(2) 0.113(8) Uani 1 1 d . . .
H61 H -0.0436 0.2318 0.4109 0.136 Uiso 1 1 calc R . .
H62 H -0.0277 0.2208 0.5460 0.136 Uiso 1 1 calc R . .
C7 C 0.0920(14) 0.2085(4) 0.451(2) 0.111(8) Uani 1 1 d . . .
H71 H 0.1295 0.2188 0.5219 0.133 Uiso 1 1 calc R . .
H72 H 0.1116 0.2240 0.3835 0.133 Uiso 1 1 calc R . .
C8 C 0.1350(11) 0.1702(4) 0.4313(18) 0.066(5) Uani 1 1 d . . .
H8 H 0.1995 0.1688 0.3822 0.079 Uiso 1 1 calc R . .
C9 C 0.1532(11) 0.0456(4) 0.2048(11) 0.041(4) Uani 1 1 d . . .
H9 H 0.1486 0.0212 0.1745 0.049 Uiso 1 1 calc R . .
C10 C 0.2412(11) 0.0683(4) 0.2030(12) 0.047(4) Uani 1 1 d . . .
H10 H 0.3093 0.0630 0.1728 0.056 Uiso 1 1 calc R . .
C11 C 0.2095(10) 0.0999(4) 0.2535(13) 0.047(4) Uani 1 1 d . . .
H11 H 0.2530 0.1213 0.2593 0.056 Uiso 1 1 calc R . .
C12 C -0.1771(10) 0.0744(4) 0.1337(14) 0.052(4) Uani 1 1 d . . .
H12 H -0.1879 0.0531 0.0866 0.062 Uiso 1 1 calc R . .
C13 C -0.2262(11) 0.1074(5) 0.1193(17) 0.069(5) Uani 1 1 d . . .
H13 H -0.2792 0.1136 0.0605 0.082 Uiso 1 1 calc R . .
C14 C -0.1859(10) 0.1297(4) 0.2037(16) 0.058(5) Uani 1 1 d . . .
H14 H -0.2063 0.1547 0.2114 0.070 Uiso 1 1 calc R . .
C15 C -0.0341(10) 0.0521(3) 0.2749(13) 0.044(4) Uani 1 1 d . . .
H15 H -0.0450 0.0293 0.2270 0.053 Uiso 1 1 calc R . .
C16 C -0.0541(10) 0.0410(3) 0.4015(11) 0.040(4) Uani 1 1 d . . .
H161 H -0.1306 0.0346 0.4075 0.047 Uiso 1 1 calc R . .
H162 H -0.0394 0.0625 0.4534 0.047 Uiso 1 1 calc R . .
C17 C 0.0155(11) 0.0080(3) 0.4466(13) 0.052(4) Uani 1 1 d . . .
H171 H 0.0137 -0.0112 0.3850 0.062 Uiso 1 1 calc R . .
H172 H 0.0906 0.0165 0.4571 0.062 Uiso 1 1 calc R . .
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'
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
C11A B1 C41A 112.3(12) .
C11A B1 C21A 111.4(10) .
C41A B1 C21A 105.0(12) .
C11A B1 C31A 103.7(11) .
C41A B1 C31A 112.1(10) .
C21A B1 C31A 112.4(12) .
C16A C11A C12A 114.0(10) .
C16A C11A B1 123.2(10) .
C12A C11A B1 122.1(10) .
C11A C12A C13A 123.1(10) .
C11A C12A H12C 118.4 .
C13A C12A H12C 118.4 .
C12A C13A C14A 120.2(8) .
C12A C13A C17A 120.8(9) .
C14A C13A C17A 119.0(9) .
C15A C14A C13A 117.7(9) .
C15A C14A H14C 121.1 .
C13A C14A H14C 121.1 .
C16A C15A C14A 118.9(8) .
C16A C15A C18A 121.8(9) .
C14A C15A C18A 119.3(8) .
C15A C16A C11A 125.7(10) .
C15A C16A H16C 117.1 .
C11A C16A H16C 117.1 .
F3 C17A F1 108.0(6) .
F3 C17A F2 106.5(7) .
F1 C17A F2 105.2(6) .
F3 C17A C13A 110.2(9) .
F1 C17A C13A 113.1(7) .
F2 C17A C13A 113.4(8) .
F4' C18A F5 127.2(14) .
F4' C18A F5' 107.7(8) .
F5 C18A F5' 35.2(10) .
F4' C18A F6 66.9(9) .
F5 C18A F6 107.3(7) .
F5' C18A F6 131.3(13) .
F4' C18A F6' 107.3(8) .
F5 C18A F6' 72.3(10) .
F5' C18A F6' 106.3(8) .
F6 C18A F6' 42.7(9) .
F4' C18A F4 39.2(9) .
F5 C18A F4 106.7(7) .
F5' C18A F4 75.2(10) .
F6 C18A F4 104.7(7) .
F6' C18A F4 138.6(11) .
F4' C18A C15A 114.8(12) .
F5 C18A C15A 115.0(10) .
F5' C18A C15A 112.4(12) .
F6 C18A C15A 113.1(9) .
F6' C18A C15A 107.9(12) .
F4 C18A C15A 109.3(10) .
C22A C21A C26A 114.6(13) .
C22A C21A B1 121.3(13) .
C26A C21A B1 123.5(12) .
C21A C22A C23A 123.0(14) .
C21A C22A H22C 118.5 .
C23A C22A H22C 118.5 .
C24A C23A C22A 119.3(11) .
C24A C23A C27A 121.6(11) .
C22A C23A C27A 119.0(11) .
C23A C24A C25A 120.2(13) .
C23A C24A H24C 119.9 .
C25A C24A H24C 119.9 .
C26A C25A C24A 116.9(12) .
C26A C25A C28A 122.7(14) .
C24A C25A C28A 120.0(13) .
C25A C26A C21A 125.5(14) .
C25A C26A H26C 117.3 .
C21A C26A H26C 117.3 .
F7' C27A F8' 109.0(8) .
F7' C27A F9' 108.0(9) .
F8' C27A F9' 107.3(8) .
F7' C27A F9 123.1(19) .
F8' C27A F9 66.6(12) .
F9' C27A F9 40.7(12) .
F7' C27A F7 40.6(13) .
F8' C27A F7 140.7(15) .
F9' C27A F7 73.4(15) .
F9 C27A F7 105.9(8) .
F7' C27A F8 64.8(12) .
F8' C27A F8 48.0(11) .
F9' C27A F8 138.4(15) .
F9 C27A F8 106.1(7) .
F7 C27A F8 104.7(7) .
F7' C27A C23A 121.0(17) .
F8' C27A C23A 104.1(17) .
F9' C27A C23A 106.7(17) .
F9 C27A C23A 114.4(12) .
F7 C27A C23A 113.4(16) .
F8 C27A C23A 111.6(12) .
F10' C28A F11 120.0(15) .
F10' C28A F12 49.4(10) .
F11 C28A F12 107.6(8) .
F10' C28A F10 57.2(11) .
F11 C28A F10 107.4(8) .
F12 C28A F10 106.5(8) .
F10' C28A F11' 106.8(8) .
F11 C28A F11' 51.8(10) .
F12 C28A F11' 140.3(14) .
F10 C28A F11' 60.9(10) .
F10' C28A F12' 106.5(8) .
F11 C28A F12' 52.9(10) .
F12 C28A F12' 64.3(11) .
F10 C28A F12' 147.1(13) .
F11' C28A F12' 104.6(7) .
F10' C28A C25A 119.7(14) .
F11 C28A C25A 120.2(13) .
F12 C28A C25A 109.4(16) .
F10 C28A C25A 104.9(15) .
F11' C28A C25A 110.3(15) .
F12' C28A C25A 107.9(16) .
C32A C31A C36A 116.3(14) .
C32A C31A B1 123.8(11) .
C36A C31A B1 119.9(12) .
C31A C32A C33A 124.4(13) .
C31A C32A H32C 117.8 .
C33A C32A H32C 117.8 .
C34A C33A C32A 116.9(11) .
C34A C33A C37A 123.6(13) .
C32A C33A C37A 119.3(12) .
C33A C34A C35A 122.2(14) .
C33A C34A H34C 118.9 .
C35A C34A H34C 118.9 .
C34A C35A C36A 118.7(10) .
C34A C35A C38A 121.7(13) .
C36A C35A C38A 119.5(12) .
C35A C36A C31A 121.5(12) .
C35A C36A H36C 119.3 .
C31A C36A H36C 119.3 .
F13 C37A F14 107.6(7) .
F13 C37A F15 106.7(7) .
F14 C37A F15 107.0(7) .
F13 C37A C33A 110.4(10) .
F14 C37A C33A 112.2(10) .
F15 C37A C33A 112.6(10) .
F18 C38A F16' 112(2) .
F18 C38A F17' 85.3(14) .
F16' C38A F17' 106.9(8) .
F18 C38A F17 107.7(8) .
F16' C38A F17 83.7(14) .
F17' C38A F17 27.4(11) .
F18 C38A F18' 20.9(13) .
F16' C38A F18' 106.8(8) .
F17' C38A F18' 106.1(8) .
F17 C38A F18' 128.2(15) .
F18 C38A F16 106.1(8) .
F16' C38A F16 21.2(13) .
F17' C38A F16 127.6(14) .
F17 C38A F16 104.9(8) .
F18' C38A F16 94.1(19) .
F18 C38A C35A 117.8(14) .
F16' C38A C35A 117.1(15) .
F17' C38A C35A 112.4(14) .
F17 C38A C35A 112.7(13) .
F18' C38A C35A 106.8(14) .
F16 C38A C35A 106.7(14) .
C46A C41A C42A 119.1(15) .
C46A C41A B1 123.3(12) .
C42A C41A B1 117.4(14) .
C41A C42A C43A 123.0(16) .
C41A C42A H42A 118.5 .
C43A C42A H42A 118.5 .
C44A C43A C42A 118.1(12) .
C44A C43A C47A 124.1(18) .
C42A C43A C47A 117.8(17) .
C43A C44A C45A 118.8(16) .
C43A C44A H44A 120.6 .
C45A C44A H44A 120.6 .
C46A C45A C44A 121.7(11) .
C46A C45A C48A 119.9(13) .
C44A C45A C48A 118.2(13) .
C41A C46A C45A 119.3(14) .
C41A C46A H46A 120.4 .
C45A C46A H46A 120.4 .
F21 C47A F20' 62.5(9) .
F21 C47A F19' 123.8(15) .
F20' C47A F19' 107.9(8) .
F21 C47A F19 107.7(7) .
F20' C47A F19 134.2(14) .
F19' C47A F19 37.0(10) .
F21 C47A F20 107.4(7) .
F20' C47A F20 48.1(10) .
F19' C47A F20 69.2(11) .
F19 C47A F20 105.8(8) .
F21 C47A F21' 43.7(9) .
F20' C47A F21' 105.7(8) .
F19' C47A F21' 105.8(8) .
F19 C47A F21' 73.3(11) .
F20 C47A F21' 143.5(11) .
F21 C47A C43A 113.3(13) .
F20' C47A C43A 112.7(13) .
F19' C47A C43A 120.3(16) .
F19 C47A C43A 111.9(13) .
F20 C47A C43A 110.4(12) .
F21' C47A C43A 103.2(13) .
F23 C48A F22 108.0(8) .
F23 C48A F24 106.9(7) .
F22 C48A F24 107.0(8) .
F23 C48A C45A 109.9(13) .
F22 C48A C45A 117.8(12) .
F24 C48A C45A 106.7(13) .
C4 Rh1 N3 93.9(5) .
C4 Rh1 N1 157.0(7) .
N3 Rh1 N1 86.2(4) .
C4 Rh1 C8 95.8(7) .
N3 Rh1 C8 154.6(6) .
N1 Rh1 C8 93.8(5) .
C4 Rh1 C1 82.1(7) .
N3 Rh1 C1 167.8(7) .
N1 Rh1 C1 93.0(5) .
C8 Rh1 C1 37.6(6) .
C4 Rh1 C5 36.7(7) .
N3 Rh1 C5 92.8(6) .
N1 Rh1 C5 166.3(6) .
C8 Rh1 C5 81.2(6) .
C1 Rh1 C5 90.7(7) .
C11 N1 N2 102.0(10) .
C11 N1 Rh1 135.9(9) .
N2 N1 Rh1 122.0(7) .
C9 N2 N1 111.9(10) .
C9 N2 C15 128.5(11) .
N1 N2 C15 119.7(10) .
C14 N3 N4 101.7(11) .
C14 N3 Rh1 132.0(9) .
N4 N3 Rh1 121.9(8) .
C12 N4 N3 112.1(10) .
C12 N4 C15 128.3(12) .
N3 N4 C15 119.4(12) .
C8 C1 C2 127.2(17) .
C8 C1 Rh1 70.0(10) .
C2 C1 Rh1 114.9(13) .
C8 C1 H1 112.5 .
C2 C1 H1 112.5 .
Rh1 C1 H1 112.5 .
C1 C2 C3 115.1(17) .
C1 C2 H22 108.5 .
C3 C2 H22 108.5 .
C1 C2 H21 108.5 .
C3 C2 H21 108.5 .
H22 C2 H21 107.5 .
C2 C3 C4 109.8(16) .
C2 C3 H32 109.7 .
C4 C3 H32 109.7 .
C2 C3 H31 109.7 .
C4 C3 H31 109.7 .
H32 C3 H31 108.2 .
C5 C4 C3 126.7(17) .
C5 C4 Rh1 75.3(10) .
C3 C4 Rh1 111.0(11) .
C5 C4 H4 112.6 .
C3 C4 H4 112.6 .
Rh1 C4 H4 112.5 .
C4 C5 C6 126(2) .
C4 C5 Rh1 67.9(8) .
C6 C5 Rh1 110.6(10) .
C4 C5 H5 114.4 .
C6 C5 H5 114.4 .
Rh1 C5 H5 114.4 .
C7 C6 C5 117.4(13) .
C7 C6 H61 108.0 .
C5 C6 H61 108.0 .
C7 C6 H62 108.0 .
C5 C6 H62 108.0 .
H61 C6 H62 107.2 .
C6 C7 C8 117.6(13) .
C6 C7 H71 107.9 .
C8 C7 H71 107.9 .
C6 C7 H72 107.9 .
C8 C7 H72 107.9 .
H71 C7 H72 107.2 .
C1 C8 C7 119.6(18) .
C1 C8 Rh1 72.4(9) .
C7 C8 Rh1 111.1(10) .
C1 C8 H8 115.5 .
C7 C8 H8 115.5 .
Rh1 C8 H8 115.5 .
N2 C9 C10 107.5(12) .
N2 C9 H9 126.3 .
C10 C9 H9 126.3 .
C11 C10 C9 104.9(12) .
C11 C10 H10 127.6 .
C9 C10 H10 127.6 .
N1 C11 C10 113.5(12) .
N1 C11 H11 123.3 .
C10 C11 H11 123.3 .
N4 C12 C13 106.0(14) .
N4 C12 H12 127.0 .
C13 C12 H12 127.0 .
C14 C13 C12 107.1(14) .
C14 C13 H13 126.5 .
C12 C13 H13 126.5 .
C13 C14 N3 113.0(13) .
C13 C14 H14 123.5 .
N3 C14 H14 123.5 .
N4 C15 N2 111.8(9) .
N4 C15 C16 113.3(11) .
N2 C15 C16 113.6(12) .
N4 C15 H15 105.8 .
N2 C15 H15 105.8 .
C16 C15 H15 105.8 .
C15 C16 C17 113.8(10) .
C15 C16 H161 108.8 .
C17 C16 H161 108.8 .
C15 C16 H162 108.8 .
C17 C16 H162 108.8 .
H161 C16 H162 107.7 .
C17 C17 C16 115.6(14) 3_556
C17 C17 H171 108.4 3_556
C16 C17 H171 108.4 .
C17 C17 H172 108.4 3_556
C16 C17 H172 108.4 .
H171 C17 H172 107.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C11A 1.630(18) .
B1 C41A 1.65(2) .
B1 C21A 1.655(18) .
B1 C31A 1.68(2) .
C11A C16A 1.379(13) .
C11A C12A 1.386(13) .
C12A C13A 1.387(13) .
C12A H12C 0.9500 .
C13A C14A 1.400(13) .
C13A C17A 1.489(7) .
C14A C15A 1.399(13) .
C14A H14C 0.9500 .
C15A C16A 1.369(12) .
C15A C18A 1.486(7) .
C16A H16C 0.9500 .
C17A F3 1.320(7) .
C17A F1 1.325(7) .
C17A F2 1.335(7) .
C18A F4' 1.318(7) .
C18A F5 1.324(7) .
C18A F5' 1.333(8) .
C18A F6 1.335(7) .
C18A F6' 1.337(8) .
C18A F4 1.346(7) .
C21A C22A 1.341(18) .
C21A C26A 1.403(16) .
C22A C23A 1.403(16) .
C22A H22C 0.9500 .
C23A C24A 1.369(16) .
C23A C27A 1.490(8) .
C24A C25A 1.39(2) .
C24A H24C 0.9500 .
C25A C26A 1.358(18) .
C25A C28A 1.491(8) .
C26A H26C 0.9500 .
C27A F7' 1.316(8) .
C27A F8' 1.327(8) .
C27A F9' 1.330(8) .
C27A F9 1.330(7) .
C27A F7 1.343(8) .
C27A F8 1.348(7) .
C28A F10' 1.325(8) .
C28A F11 1.325(7) .
C28A F12 1.332(8) .
C28A F10 1.338(8) .
C28A F11' 1.345(8) .
C28A F12' 1.350(8) .
C31A C32A 1.348(16) .
C31A C36A 1.398(14) .
C32A C33A 1.408(18) .
C32A H32C 0.9500 .
C33A C34A 1.355(16) .
C33A C37A 1.482(8) .
C34A C35A 1.372(18) .
C34A H34C 0.9500 .
C35A C36A 1.395(17) .
C35A C38A 1.488(7) .
C36A H36C 0.9500 .
C37A F13 1.323(7) .
C37A F14 1.330(7) .
C37A F15 1.333(7) .
C38A F18 1.326(8) .
C38A F16' 1.330(8) .
C38A F17' 1.333(8) .
C38A F17 1.336(8) .
C38A F18' 1.338(8) .
C38A F16 1.350(8) .
C41A C46A 1.332(18) .
C41A C42A 1.387(15) .
C42A C43A 1.42(2) .
C42A H42A 0.9500 .
C43A C44A 1.34(2) .
C43A C47A 1.490(8) .
C44A C45A 1.427(19) .
C44A H44A 0.9500 .
C45A C46A 1.401(19) .
C45A C48A 1.477(8) .
C46A H46A 0.9500 .
C47A F21 1.318(7) .
C47A F20' 1.327(8) .
C47A F19' 1.331(8) .
C47A F19 1.337(8) .
C47A F20 1.339(7) .
C47A F21' 1.346(8) .
C48A F23 1.315(7) .
C48A F22 1.318(7) .
C48A F24 1.339(8) .
Rh1 C4 2.072(15) .
Rh1 N3 2.082(10) .
Rh1 N1 2.083(10) .
Rh1 C8 2.104(14) .
Rh1 C1 2.134(17) .
Rh1 C5 2.162(13) .
N1 C11 1.350(14) .
N1 N2 1.384(13) .
N2 C9 1.328(14) .
N2 C15 1.464(14) .
N3 C14 1.346(16) .
N3 N4 1.386(13) .
N4 C12 1.342(16) .
N4 C15 1.425(15) .
C1 C8 1.37(2) .
C1 C2 1.50(2) .
C1 H1 1.0000 .
C2 C3 1.51(2) .
C2 H22 0.9900 .
C2 H21 0.9900 .
C3 C4 1.67(3) .
C3 H32 0.9900 .
C3 H31 0.9900 .
C4 C5 1.34(2) .
C4 H4 1.0000 .
C5 C6 1.49(2) .
C5 H5 1.0000 .
C6 C7 1.38(2) .
C6 H61 0.9900 .
C6 H62 0.9900 .
C7 C8 1.513(19) .
C7 H71 0.9900 .
C7 H72 0.9900 .
C8 H8 1.0000 .
C9 C10 1.379(18) .
C9 H9 0.9500 .
C10 C11 1.351(17) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.355(19) .
C12 H12 0.9500 .
C13 C14 1.34(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.526(17) .
C15 H15 1.0000 .
C16 C17 1.558(16) .
C16 H161 0.9900 .
C16 H162 0.9900 .
C17 C17 1.42(3) 3_556
C17 H171 0.9900 .
C17 H172 0.9900 .
