#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003183.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_7003183
loop_
_publ_author_name
'Higashihara, Gou'
'Inagaki, Akiko'
'Akita, Munetaka'
_publ_section_title
;
 Syntheses of novel di- and trinucleating ligands having a
 triethylbenzene core with N,N-bidentate tethers: their complexation
 toward Pd and Rh organometallic fragments
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1888
_journal_page_last               1898
_journal_paper_doi               10.1039/b713503c
_journal_year                    2008
_chemical_formula_sum            'C65.5 H82.5 B3 F12 N11.5 O5 Rh3'
_chemical_formula_weight         1680.09
_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                104.890(11)
_cell_angle_beta                 90.88(2)
_cell_angle_gamma                108.688(16)
_cell_formula_units_Z            2
_cell_length_a                   14.304(3)
_cell_length_b                   14.663(5)
_cell_length_c                   18.456(6)
_cell_measurement_temperature    213(2)
_cell_volume                     3523.5(19)
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25478
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.0000
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisimatic
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.610
_refine_diff_density_min         -2.173
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0219(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2726
_reflns_number_gt                9272
_reflns_number_total             14223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713503c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C65.50 H82.50 B3 F12 N11.50 O5 Rh3'
_cod_database_code               7003183
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.26036(5) 1.31187(4) 0.19844(3) 0.0529(2) Uani 1 1 d . . .
Rh2 Rh -0.39044(4) 0.73840(4) 0.43339(3) 0.0483(2) Uani 1 1 d . . .
Rh3 Rh 0.28137(5) 0.77554(4) 0.18139(3) 0.0530(2) Uani 1 1 d . . .
N1 N -0.1550(5) 1.1363(4) 0.1699(4) 0.0582(16) Uani 1 1 d . . .
N2 N -0.2141(4) 1.1860(4) 0.1531(4) 0.0526(14) Uani 1 1 d . . .
N3 N -0.3433(5) 1.2513(4) 0.0909(4) 0.0539(14) Uani 1 1 d . . .
N4 N -0.2419(4) 0.8064(4) 0.3081(3) 0.0519(14) Uani 1 1 d . . .
N5 N -0.3199(4) 0.7459(4) 0.3345(3) 0.0470(13) Uani 1 1 d . . .
N6 N -0.4815(4) 0.6036(4) 0.3547(3) 0.0493(14) Uani 1 1 d . . .
N7 N 0.1207(5) 0.8873(4) 0.1543(4) 0.0552(15) Uani 1 1 d . . .
N8 N 0.1683(4) 0.8181(4) 0.1384(3) 0.0513(14) Uani 1 1 d . . .
N9 N 0.2294(5) 0.6619(4) 0.0775(4) 0.0555(15) Uani 1 1 d . . .
C1 C 0.0280(5) 1.0698(5) 0.2312(4) 0.0475(15) Uani 1 1 d . . .
C2 C -0.0574(5) 1.0901(5) 0.2561(4) 0.0515(16) Uani 1 1 d . . .
C3 C -0.1194(5) 1.0315(5) 0.2979(4) 0.0537(17) Uani 1 1 d . . .
C4 C -0.0950(5) 0.9545(5) 0.3151(4) 0.0495(16) Uani 1 1 d . . .
C5 C -0.0081(5) 0.9347(5) 0.2919(4) 0.0474(15) Uani 1 1 d . . .
C6 C 0.0529(5) 0.9942(5) 0.2505(4) 0.0479(15) Uani 1 1 d . . .
C7 C 0.0956(5) 1.1340(5) 0.1878(4) 0.0527(16) Uani 1 1 d . . .
H7A H 0.0559 1.1556 0.1571 0.063 Uiso 1 1 calc R . .
H7B H 0.1280 1.0940 0.1541 0.063 Uiso 1 1 calc R . .
C8 C 0.1739(7) 1.2254(6) 0.2390(6) 0.070(2) Uani 1 1 d . . .
H8A H 0.2034 1.2720 0.2108 0.084 Uiso 1 1 calc R . .
H8B H 0.2243 1.2053 0.2589 0.084 Uiso 1 1 calc R . .
H8C H 0.1438 1.2566 0.2798 0.084 Uiso 1 1 calc R . .
C9 C -0.2165(6) 1.0486(6) 0.3206(5) 0.0602(19) Uani 1 1 d . . .
H9A H -0.2667 0.9846 0.3180 0.072 Uiso 1 1 calc R . .
H9B H -0.2396 1.0775 0.2852 0.072 Uiso 1 1 calc R . .
C10 C -0.2032(7) 1.1192(7) 0.4015(6) 0.076(3) Uani 1 1 d . . .
H10A H -0.2626 1.1353 0.4112 0.092 Uiso 1 1 calc R . .
H10B H -0.1483 1.1796 0.4060 0.092 Uiso 1 1 calc R . .
H10C H -0.1903 1.0863 0.4374 0.092 Uiso 1 1 calc R . .
C11 C 0.0200(6) 0.8517(5) 0.3135(5) 0.0576(18) Uani 1 1 d . . .
H11A H -0.0399 0.7974 0.3147 0.069 Uiso 1 1 calc R . .
H11B H 0.0582 0.8254 0.2757 0.069 Uiso 1 1 calc R . .
C12 C 0.0805(7) 0.8917(7) 0.3900(5) 0.072(2) Uani 1 1 d . . .
H12A H 0.0888 0.8370 0.4058 0.086 Uiso 1 1 calc R . .
H12B H 0.0466 0.9258 0.4261 0.086 Uiso 1 1 calc R . .
H12C H 0.1444 0.9376 0.3866 0.086 Uiso 1 1 calc R . .
C13 C -0.0845(5) 1.1736(5) 0.2380(4) 0.0512(16) Uani 1 1 d . . .
H13A H -0.1137 1.2050 0.2802 0.061 Uiso 1 1 calc R . .
H13B H -0.0249 1.2239 0.2308 0.061 Uiso 1 1 calc R . .
C14 C -0.1621(6) 0.8919(5) 0.3595(4) 0.0560(18) Uani 1 1 d . . .
H14A H -0.1234 0.8666 0.3879 0.067 Uiso 1 1 calc R . .
H14B H -0.1916 0.9331 0.3949 0.067 Uiso 1 1 calc R . .
C15 C 0.1453(5) 0.9707(5) 0.2241(4) 0.0475(15) Uani 1 1 d . . .
H15A H 0.1928 1.0298 0.2152 0.057 Uiso 1 1 calc R . .
H15B H 0.1758 0.9530 0.2634 0.057 Uiso 1 1 calc R . .
C16 C -0.1642(7) 1.0537(6) 0.1126(5) 0.070(2) Uani 1 1 d . . .
H16 H -0.1299 1.0091 0.1109 0.084 Uiso 1 1 calc R . .
C17 C -0.2336(7) 1.0477(6) 0.0574(5) 0.066(2) Uani 1 1 d . . .
H17 H -0.2559 0.9984 0.0118 0.079 Uiso 1 1 calc R . .
C18 C -0.2633(6) 1.1305(5) 0.0839(5) 0.0582(18) Uani 1 1 d . . .
C19 C -0.3348(6) 1.1619(5) 0.0512(4) 0.0547(17) Uani 1 1 d . . .
C20 C -0.3942(6) 1.1045(6) -0.0156(5) 0.062(2) Uani 1 1 d . . .
H20 H -0.3888 1.0433 -0.0414 0.075 Uiso 1 1 calc R . .
C21 C -0.4613(7) 1.1404(6) -0.0426(5) 0.069(2) Uani 1 1 d . . .
H21 H -0.5017 1.1029 -0.0873 0.083 Uiso 1 1 calc R . .
C22 C -0.4693(7) 1.2290(7) -0.0054(6) 0.075(2) Uani 1 1 d . . .
H22 H -0.5142 1.2533 -0.0243 0.090 Uiso 1 1 calc R . .
C23 C -0.4094(7) 1.2835(6) 0.0616(5) 0.067(2) Uani 1 1 d . . .
H23 H -0.4151 1.3446 0.0873 0.081 Uiso 1 1 calc R . .
C24 C -0.2469(6) 0.7707(6) 0.2320(4) 0.0539(16) Uani 1 1 d . . .
H24 H -0.2020 0.7986 0.2012 0.065 Uiso 1 1 calc R . .
C25 C -0.3272(6) 0.6886(5) 0.2090(4) 0.0563(18) Uani 1 1 d . . .
H25 H -0.3488 0.6490 0.1597 0.068 Uiso 1 1 calc R . .
C26 C -0.3716(5) 0.6746(5) 0.2725(4) 0.0499(16) Uani 1 1 d . . .
C27 C -0.4610(6) 0.5959(5) 0.2830(4) 0.0520(17) Uani 1 1 d . . .
C28 C -0.5178(6) 0.5203(5) 0.2236(5) 0.0574(18) Uani 1 1 d . . .
H28 H -0.5010 0.5161 0.1747 0.069 Uiso 1 1 calc R . .
C29 C -0.6016(6) 0.4493(5) 0.2381(5) 0.065(2) Uani 1 1 d . . .
H29 H -0.6413 0.3968 0.1986 0.078 Uiso 1 1 calc R . .
C30 C -0.6255(6) 0.4567(5) 0.3107(5) 0.066(2) Uani 1 1 d . . .
H30 H -0.6824 0.4116 0.3213 0.079 Uiso 1 1 calc R . .
C31 C -0.5599(6) 0.5362(5) 0.3687(5) 0.0571(18) Uani 1 1 d . . .
H31 H -0.5728 0.5408 0.4185 0.069 Uiso 1 1 calc R . .
C32 C 0.0550(7) 0.8720(7) 0.0984(5) 0.075(3) Uani 1 1 d . . .
H32 H 0.0158 0.9115 0.0969 0.090 Uiso 1 1 calc R . .
C33 C 0.0529(8) 0.7896(7) 0.0429(6) 0.080(3) Uani 1 1 d . . .
H33 H 0.0131 0.7612 -0.0029 0.096 Uiso 1 1 calc R . .
C34 C 0.1244(6) 0.7576(6) 0.0706(5) 0.0559(17) Uani 1 1 d . . .
C35 C 0.1531(5) 0.6713(5) 0.0374(5) 0.0573(18) Uani 1 1 d . . .
C36 C 0.1064(7) 0.6011(7) -0.0306(5) 0.073(2) Uani 1 1 d . . .
H36 H 0.0561 0.6097 -0.0578 0.087 Uiso 1 1 calc R . .
C37 C 0.1360(7) 0.5188(7) -0.0568(6) 0.077(3) Uani 1 1 d . . .
H37 H 0.1047 0.4703 -0.1013 0.092 Uiso 1 1 calc R . .
C38 C 0.2145(7) 0.5090(6) -0.0152(6) 0.075(2) Uani 1 1 d . . .
H38 H 0.2356 0.4542 -0.0320 0.090 Uiso 1 1 calc R . .
C39 C 0.2595(7) 0.5830(6) 0.0512(5) 0.064(2) Uani 1 1 d . . .
H39 H 0.3121 0.5775 0.0780 0.077 Uiso 1 1 calc R . .
C40 C 0.3644(6) 0.9165(5) 0.2594(5) 0.060(2) Uani 1 1 d . . .
H40A H 0.3577 0.9823 0.2757 0.072 Uiso 1 1 calc R . .
H40B H 0.3375 0.8891 0.2068 0.072 Uiso 1 1 calc R . .
C41 C 0.2998(7) 0.8572(6) 0.2989(5) 0.066(2) Uani 1 1 d . . .
H41A H 0.2500 0.8044 0.2614 0.079 Uiso 1 1 calc R . .
H41B H 0.2656 0.8989 0.3287 0.079 Uiso 1 1 calc R . .
C42 C 0.3346(8) 0.8073(6) 0.3509(5) 0.074(3) Uani 1 1 d . . .
H42A H 0.2971 0.8097 0.3943 0.089 Uiso 1 1 calc R . .
H42B H 0.4041 0.8433 0.3688 0.089 Uiso 1 1 calc R . .
C43 C 0.3207(8) 0.6968(7) 0.3095(5) 0.078(3) Uani 1 1 d . . .
H43A H 0.3664 0.6750 0.3343 0.093 Uiso 1 1 calc R . .
H43B H 0.2537 0.6551 0.3127 0.093 Uiso 1 1 calc R . .
C44 C 0.3382(7) 0.6834(6) 0.2287(5) 0.066(2) Uani 1 1 d . . .
H44A H 0.3439 0.6173 0.2112 0.079 Uiso 1 1 calc R . .
H44B H 0.2771 0.6797 0.2027 0.079 Uiso 1 1 calc R . .
C45 C 0.4144(7) 0.7461(6) 0.2000(5) 0.070(2) Uani 1 1 d . . .
H45A H 0.3821 0.7700 0.1660 0.084 Uiso 1 1 calc R . .
H45B H 0.4461 0.7030 0.1688 0.084 Uiso 1 1 calc R . .
C46 C 0.4983(6) 0.8372(6) 0.2462(6) 0.071(2) Uani 1 1 d . . .
H46A H 0.5572 0.8446 0.2198 0.085 Uiso 1 1 calc R . .
H46B H 0.5132 0.8265 0.2942 0.085 Uiso 1 1 calc R . .
C47 C 0.4734(7) 0.9339(6) 0.2607(5) 0.070(2) Uani 1 1 d . . .
H47A H 0.5061 0.9779 0.3095 0.084 Uiso 1 1 calc R . .
H47B H 0.4993 0.9675 0.2227 0.084 Uiso 1 1 calc R . .
C48 C -0.4936(7) 0.8392(7) 0.5595(5) 0.072(2) Uani 1 1 d . . .
H48A H -0.5604 0.8418 0.5608 0.087 Uiso 1 1 calc R . .
H48B H -0.4661 0.8517 0.6109 0.087 Uiso 1 1 calc R . .
C49 C -0.4310(7) 0.9195(6) 0.5260(5) 0.074(2) Uani 1 1 d . . .
H49A H -0.4735 0.9303 0.4900 0.088 Uiso 1 1 calc R . .
H49B H -0.4044 0.9815 0.5660 0.088 Uiso 1 1 calc R . .
C50 C -0.3464(7) 0.8962(5) 0.4873(5) 0.065(2) Uani 1 1 d . . .
H50A H -0.3754 0.8495 0.4385 0.078 Uiso 1 1 calc R . .
H50B H -0.3056 0.9578 0.4774 0.078 Uiso 1 1 calc R . .
C51 C -0.2798(6) 0.8575(5) 0.5167(4) 0.0540(18) Uani 1 1 d . . .
H51A H -0.2133 0.9026 0.5164 0.065 Uiso 1 1 calc R . .
H51B H -0.2858 0.7941 0.4809 0.065 Uiso 1 1 calc R . .
C52 C -0.2861(7) 0.8395(6) 0.5950(5) 0.066(2) Uani 1 1 d . . .
H52A H -0.3161 0.8842 0.6263 0.079 Uiso 1 1 calc R . .
H52B H -0.2197 0.8548 0.6184 0.079 Uiso 1 1 calc R . .
C53 C -0.3476(6) 0.7307(6) 0.5906(5) 0.0609(19) Uani 1 1 d . . .
H53A H -0.3051 0.6900 0.5813 0.073 Uiso 1 1 calc R . .
H53B H -0.3734 0.7280 0.6385 0.073 Uiso 1 1 calc R . .
C54 C -0.4324(6) 0.6885(6) 0.5293(5) 0.063(2) Uani 1 1 d . . .
H54A H -0.4033 0.6705 0.4829 0.076 Uiso 1 1 calc R . .
H54B H -0.4735 0.6259 0.5375 0.076 Uiso 1 1 calc R . .
C55 C -0.4972(6) 0.7334(6) 0.5128(5) 0.061(2) Uani 1 1 d . . .
H55A H -0.5634 0.6881 0.5135 0.074 Uiso 1 1 calc R . .
H55B H -0.4911 0.7361 0.4610 0.074 Uiso 1 1 calc R . .
C56 C -0.2183(10) 1.3415(10) 0.3160(5) 0.093(4) Uani 1 1 d . . .
H56A H -0.1911 1.3067 0.3442 0.112 Uiso 1 1 calc R . .
H56B H -0.2624 1.2904 0.2741 0.112 Uiso 1 1 calc R . .
C57 C -0.1391(8) 1.3976(7) 0.2849(6) 0.081(3) Uani 1 1 d . . .
H57A H -0.1481 1.3645 0.2312 0.097 Uiso 1 1 calc R . .
H57B H -0.0795 1.3907 0.3051 0.097 Uiso 1 1 calc R . .
C58 C -0.1167(10) 1.5067(7) 0.2926(10) 0.138(7) Uani 1 1 d . . .
H58A H -0.0915 1.5430 0.3447 0.166 Uiso 1 1 calc R . .
H58B H -0.0634 1.5272 0.2621 0.166 Uiso 1 1 calc R . .
C59 C -0.1958(8) 1.5384(7) 0.2724(6) 0.089(3) Uani 1 1 d . . .
H59A H -0.1692 1.5926 0.2493 0.107 Uiso 1 1 calc R . .
H59B H -0.2229 1.5645 0.3178 0.107 Uiso 1 1 calc R . .
C60 C -0.2801(7) 1.4546(5) 0.2177(5) 0.068(2) Uani 1 1 d . . .
H60A H -0.3088 1.4865 0.1878 0.082 Uiso 1 1 calc R . .
H60B H -0.2491 1.4137 0.1834 0.082 Uiso 1 1 calc R . .
C61 C -0.3611(7) 1.3871(6) 0.2424(5) 0.067(2) Uani 1 1 d . . .
H61A H -0.3626 1.3201 0.2161 0.080 Uiso 1 1 calc R . .
H61B H -0.4209 1.3944 0.2230 0.080 Uiso 1 1 calc R . .
C62 C -0.3724(8) 1.3881(9) 0.3234(6) 0.087(3) Uani 1 1 d . . .
H62A H -0.3882 1.4473 0.3487 0.105 Uiso 1 1 calc R . .
H62B H -0.4283 1.3301 0.3249 0.105 Uiso 1 1 calc R . .
C63 C -0.2832(11) 1.3876(12) 0.3668(7) 0.125(5) Uani 1 1 d . . .
H63A H -0.3049 1.3501 0.4033 0.149 Uiso 1 1 calc R . .
H63B H -0.2444 1.4558 0.3942 0.149 Uiso 1 1 calc R . .
B1 B 0.3986(8) 0.1415(7) 0.1704(6) 0.060(2) Uani 1 1 d . . .
F1 F 0.4754(4) 0.1074(4) 0.1484(3) 0.0816(15) Uani 1 1 d . . .
F2 F 0.3836(5) 0.1423(4) 0.2441(3) 0.0931(17) Uani 1 1 d . . .
F3 F 0.4164(5) 0.2368(4) 0.1649(4) 0.0914(17) Uani 1 1 d . . .
F4 F 0.3119(4) 0.0761(4) 0.1253(3) 0.0884(17) Uani 1 1 d . . .
B2 B 0.1060(9) 0.4243(8) 0.1782(7) 0.075(3) Uani 1 1 d . . .
F5 F 0.0758(5) 0.5000(4) 0.1641(5) 0.113(2) Uani 1 1 d . . .
F6 F 0.1989(5) 0.4370(6) 0.1620(6) 0.140(3) Uani 1 1 d . . .
F7 F 0.0407(5) 0.3324(5) 0.1393(4) 0.111(2) Uani 1 1 d . . .
F8 F 0.1065(9) 0.4292(7) 0.2520(5) 0.159(4) Uani 1 1 d . . .
B3 B 0.0864(13) 0.2586(19) 0.4883(15) 0.125(7) Uani 1 1 d . . .
F9 F 0.0586(10) 0.1649(11) 0.4680(8) 0.200(5) Uiso 1 1 d . A .
F10A F 0.1253(15) 0.2748(13) 0.5553(11) 0.130(8) Uiso 0.52(3) 1 d P A 1
F11A F 0.007(2) 0.305(2) 0.4930(18) 0.214(14) Uiso 0.52(3) 1 d P A 1
F12A F 0.138(5) 0.317(5) 0.456(4) 0.40(3) Uiso 0.52(3) 1 d P A 1
F10B F 0.065(4) 0.291(4) 0.567(3) 0.31(2) Uiso 0.48(3) 1 d P A 2
F11B F 0.064(2) 0.278(2) 0.4300(18) 0.171(12) Uiso 0.48(3) 1 d P A 2
F12B F 0.186(2) 0.347(2) 0.5116(17) 0.180(13) Uiso 0.48(3) 1 d P A 2
C01 C 0.7331(11) 0.7287(10) -0.0445(7) 0.129(5) Uani 1 1 d . . .
H01A H 0.6831 0.7539 -0.0580 0.155 Uiso 1 1 calc R . .
H01B H 0.7022 0.6687 -0.0297 0.155 Uiso 1 1 calc R . .
H01C H 0.7690 0.7141 -0.0870 0.155 Uiso 1 1 calc R . .
N01 N 0.7990(11) 0.8011(9) 0.0159(7) 0.114(4) Uani 1 1 d . . .
O01 O 0.8016(11) 0.7989(11) 0.0740(5) 0.184(6) Uani 1 1 d . . .
O02 O 0.8701(8) 0.8701(8) -0.0020(6) 0.127(3) Uani 1 1 d . . .
N03 N 0.175(2) 0.598(2) 0.4482(14) 0.221(9) Uiso 1 1 d . . .
O06 O 0.2470(13) 0.6695(14) 0.4677(10) 0.190(6) Uiso 1 1 d . B .
C03A C 0.090(4) 0.554(4) 0.419(3) 0.157(16) Uiso 0.45(3) 1 d P B 3
O05A O 0.2355(17) 0.5276(16) 0.4489(12) 0.121(10) Uiso 0.45(3) 1 d P B 3
C03B C 0.122(3) 0.490(3) 0.419(2) 0.147(13) Uiso 0.55(3) 1 d P B 4
O05B O 0.107(3) 0.637(4) 0.458(3) 0.261(19) Uiso 0.55(3) 1 d P B 4
N02 N 0.5000 0.5000 0.0000 0.196(10) Uiso 1 2 d S . .
C05A C 0.5330(19) 0.6038(17) 0.0468(14) 0.036(5) Uiso 0.25 1 d P . .
O06A O 0.5589(19) 0.4737(19) 0.0520(14) 0.064(6) Uiso 0.25 1 d P . .
O07A O 0.4197(19) 0.4812(19) 0.0432(15) 0.074(6) Uiso 0.25 1 d P . .
C05B C 0.4847(19) 0.5841(16) 0.0581(13) 0.034(4) Uiso 0.25 1 d P . .
O06B O 0.473(2) 0.4361(19) 0.0457(15) 0.075(6) Uiso 0.25 1 d P . .
O07B O 0.5881(15) 0.5141(16) 0.0416(11) 0.049(4) Uiso 0.25 1 d P . .
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'
N N 0.0061 0.0033 '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'
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'
O O 0.0106 0.0060 '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
N3 Rh1 C61 91.9(3) . . ?
N3 Rh1 N2 78.8(2) . . ?
C61 Rh1 N2 156.1(3) . . ?
N3 Rh1 C56 161.7(5) . . ?
C61 Rh1 C56 81.2(4) . . ?
N2 Rh1 C56 100.7(3) . . ?
N3 Rh1 C60 94.7(3) . . ?
C61 Rh1 C60 39.1(3) . . ?
N2 Rh1 C60 162.1(3) . . ?
C56 Rh1 C60 90.7(4) . . ?
N3 Rh1 C57 160.2(4) . . ?
C61 Rh1 C57 96.9(4) . . ?
N2 Rh1 C57 99.0(3) . . ?
C56 Rh1 C57 38.1(4) . . ?
C60 Rh1 C57 81.4(4) . . ?
C54 Rh2 N5 157.1(3) . . ?
C54 Rh2 N6 94.9(3) . . ?
N5 Rh2 N6 78.4(2) . . ?
C54 Rh2 C55 37.7(3) . . ?
N5 Rh2 C55 162.6(3) . . ?
N6 Rh2 C55 93.5(3) . . ?
C54 Rh2 C50 97.5(3) . . ?
N5 Rh2 C50 98.1(3) . . ?
N6 Rh2 C50 153.1(3) . . ?
C55 Rh2 C50 82.1(3) . . ?
C54 Rh2 C51 81.6(3) . . ?
N5 Rh2 C51 100.6(3) . . ?
N6 Rh2 C51 168.5(3) . . ?
C55 Rh2 C51 90.3(3) . . ?
C50 Rh2 C51 38.4(3) . . ?
N8 Rh3 C45 164.4(3) . . ?
N8 Rh3 N9 78.8(2) . . ?
C45 Rh3 N9 95.7(3) . . ?
N8 Rh3 C44 155.1(3) . . ?
C45 Rh3 C44 38.2(4) . . ?
N9 Rh3 C44 92.2(3) . . ?
N8 Rh3 C40 98.8(3) . . ?
C45 Rh3 C40 81.2(3) . . ?
N9 Rh3 C40 159.5(3) . . ?
C44 Rh3 C40 97.5(3) . . ?
N8 Rh3 C41 101.0(3) . . ?
C45 Rh3 C41 88.7(3) . . ?
N9 Rh3 C41 162.3(3) . . ?
C44 Rh3 C41 80.7(3) . . ?
C40 Rh3 C41 38.1(3) . . ?
C16 N1 N2 110.9(6) . . ?
C16 N1 C13 125.4(6) . . ?
N2 N1 C13 123.5(5) . . ?
N1 N2 C18 105.5(5) . . ?
N1 N2 Rh1 142.5(5) . . ?
C18 N2 Rh1 111.9(5) . . ?
C23 N3 C19 117.6(7) . . ?
C23 N3 Rh1 128.2(5) . . ?
C19 N3 Rh1 113.7(5) . . ?
C24 N4 N5 109.6(6) . . ?
C24 N4 C14 128.0(6) . . ?
N5 N4 C14 122.2(6) . . ?
C26 N5 N4 104.7(6) . . ?
C26 N5 Rh2 113.4(5) . . ?
N4 N5 Rh2 141.4(4) . . ?
C31 N6 C27 119.0(6) . . ?
C31 N6 Rh2 126.4(5) . . ?
C27 N6 Rh2 114.1(4) . . ?
C32 N7 N8 111.2(6) . . ?
C32 N7 C15 125.3(6) . . ?
N8 N7 C15 123.4(6) . . ?
C34 N8 N7 104.0(6) . . ?
C34 N8 Rh3 112.8(5) . . ?
N7 N8 Rh3 143.2(5) . . ?
C39 N9 C35 119.3(7) . . ?
C39 N9 Rh3 127.2(6) . . ?
C35 N9 Rh3 113.4(5) . . ?
C6 C1 C2 119.5(7) . . ?
C6 C1 C7 120.4(6) . . ?
C2 C1 C7 120.1(6) . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 C13 120.6(7) . . ?
C3 C2 C13 119.3(7) . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 C9 119.8(7) . . ?
C2 C3 C9 120.3(7) . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 C14 119.4(7) . . ?
C5 C4 C14 119.9(6) . . ?
C6 C5 C4 118.7(6) . . ?
C6 C5 C11 121.0(6) . . ?
C4 C5 C11 120.3(7) . . ?
C1 C6 C5 121.2(6) . . ?
C1 C6 C15 120.5(7) . . ?
C5 C6 C15 118.3(6) . . ?
C1 C7 C8 112.6(7) . . ?
C3 C9 C10 111.9(7) . . ?
C12 C11 C5 110.8(6) . . ?
N1 C13 C2 111.3(5) . . ?
N4 C14 C4 110.6(6) . . ?
N7 C15 C6 111.3(5) . . ?
N1 C16 C17 107.6(7) . . ?
C16 C17 C18 105.8(7) . . ?
N2 C18 C17 110.2(7) . . ?
N2 C18 C19 119.2(6) . . ?
C17 C18 C19 130.5(7) . . ?
N3 C19 C20 121.6(7) . . ?
N3 C19 C18 115.9(6) . . ?
C20 C19 C18 122.5(7) . . ?
C21 C20 C19 118.4(8) . . ?
C22 C21 C20 121.0(8) . . ?
C21 C22 C23 118.8(9) . . ?
N3 C23 C22 122.5(8) . . ?
C25 C24 N4 108.4(7) . . ?
C24 C25 C26 106.3(7) . . ?
N5 C26 C25 111.0(6) . . ?
N5 C26 C27 117.6(7) . . ?
C25 C26 C27 131.4(7) . . ?
N6 C27 C28 122.7(7) . . ?
N6 C27 C26 115.4(6) . . ?
C28 C27 C26 121.8(8) . . ?
C27 C28 C29 118.4(8) . . ?
C30 C29 C28 120.1(7) . . ?
C29 C30 C31 117.2(8) . . ?
N6 C31 C30 122.5(8) . . ?
N7 C32 C33 109.5(7) . . ?
C32 C33 C34 103.9(7) . . ?
N8 C34 C33 111.4(7) . . ?
N8 C34 C35 119.3(7) . . ?
C33 C34 C35 129.3(7) . . ?
N9 C35 C36 121.6(7) . . ?
N9 C35 C34 115.6(7) . . ?
C36 C35 C34 122.8(8) . . ?
C37 C36 C35 119.0(9) . . ?
C36 C37 C38 119.2(8) . . ?
C39 C38 C37 118.8(8) . . ?
N9 C39 C38 122.0(8) . . ?
C41 C40 C47 124.6(8) . . ?
C41 C40 Rh3 71.4(4) . . ?
C47 C40 Rh3 110.8(5) . . ?
C40 C41 C42 123.0(9) . . ?
C40 C41 Rh3 70.5(4) . . ?
C42 C41 Rh3 113.5(5) . . ?
C41 C42 C43 110.7(6) . . ?
C44 C43 C42 112.1(7) . . ?
C45 C44 C43 126.3(8) . . ?
C45 C44 Rh3 70.6(4) . . ?
C43 C44 Rh3 110.8(5) . . ?
C44 C45 C46 126.0(9) . . ?
C44 C45 Rh3 71.2(5) . . ?
C46 C45 Rh3 113.7(5) . . ?
C45 C46 C47 112.8(7) . . ?
C40 C47 C46 113.2(7) . . ?
C49 C48 C55 111.2(7) . . ?
C50 C49 C48 114.7(7) . . ?
C51 C50 C49 125.2(8) . . ?
C51 C50 Rh2 71.6(4) . . ?
C49 C50 Rh2 109.3(6) . . ?
C50 C51 C52 121.6(8) . . ?
C50 C51 Rh2 70.0(4) . . ?
C52 C51 Rh2 111.6(5) . . ?
C51 C52 C53 111.7(6) . . ?
C54 C53 C52 111.9(7) . . ?
C55 C54 C53 127.7(7) . . ?
C55 C54 Rh2 72.1(5) . . ?
C53 C54 Rh2 111.0(5) . . ?
C54 C55 C48 122.7(7) . . ?
C54 C55 Rh2 70.3(5) . . ?
C48 C55 Rh2 112.8(5) . . ?
C57 C56 C63 123.1(12) . . ?
C57 C56 Rh1 71.4(5) . . ?
C63 C56 Rh1 113.8(7) . . ?
C56 C57 C58 123.0(11) . . ?
C56 C57 Rh1 70.5(5) . . ?
C58 C57 Rh1 109.3(7) . . ?
C59 C58 C57 117.8(9) . . ?
C58 C59 C60 113.6(8) . . ?
C61 C60 C59 123.0(9) . . ?
C61 C60 Rh1 70.1(4) . . ?
C59 C60 Rh1 112.1(6) . . ?
C60 C61 C62 124.4(9) . . ?
C60 C61 Rh1 70.8(4) . . ?
C62 C61 Rh1 110.7(6) . . ?
C63 C62 C61 115.1(9) . . ?
C62 C63 C56 112.3(9) . . ?
F3 B1 F1 111.7(8) . . ?
F3 B1 F2 107.7(7) . . ?
F1 B1 F2 111.1(8) . . ?
F3 B1 F4 110.3(8) . . ?
F1 B1 F4 108.6(7) . . ?
F2 B1 F4 107.4(8) . . ?
F6 B2 F8 106.3(11) . . ?
F6 B2 F7 112.8(11) . . ?
F8 B2 F7 107.4(10) . . ?
F6 B2 F5 110.1(9) . . ?
F8 B2 F5 110.2(11) . . ?
F7 B2 F5 110.0(9) . . ?
F12A B3 F11B 51(3) . . ?
F12A B3 F9 128(4) . . ?
F11B B3 F9 102(3) . . ?
F12A B3 F10A 112(4) . . ?
F11B B3 F10A 158(3) . . ?
F9 B3 F10A 99.5(17) . . ?
F12A B3 F10B 123(4) . . ?
F11B B3 F10B 132(3) . . ?
F9 B3 F10B 108(2) . . ?
F10A B3 F10B 41(2) . . ?
F12A B3 F11A 93(4) . . ?
F11B B3 F11A 64.7(17) . . ?
F9 B3 F11A 117(2) . . ?
F10A B3 F11A 108(2) . . ?
F10B B3 F11A 69(2) . . ?
F12A B3 F12B 46(3) . . ?
F11B B3 F12B 95(2) . . ?
F9 B3 F12B 137.4(17) . . ?
F10A B3 F12B 65.5(18) . . ?
F10B B3 F12B 87(3) . . ?
F11A B3 F12B 106(2) . . ?
O01 N01 O02 117.4(14) . . ?
O01 N01 C01 126.0(17) . . ?
O02 N01 C01 116.1(13) . . ?
O06 N03 C03A 153(4) . . ?
O06 N03 O05B 102(3) . . ?
C03A N03 O05B 57(3) . . ?
O06 N03 C03B 154(3) . . ?
C03A N03 C03B 51(3) . . ?
O05B N03 C03B 105(4) . . ?
O06 N03 O05A 91(2) . . ?
C03A N03 O05A 114(4) . . ?
O05B N03 O05A 162(3) . . ?
C03B N03 O05A 63(2) . . ?
O06B N02 O06B 180.0(19) . 2_665 ?
O06B N02 O07B 105.2(14) . 2_665 ?
O06B N02 O07B 74.8(14) 2_665 2_665 ?
O06B N02 O07B 74.8(14) . . ?
O06B N02 O07B 105.2(14) 2_665 . ?
O07B N02 O07B 180(2) 2_665 . ?
O06B N02 O07A 49.6(14) . . ?
O06B N02 O07A 130.4(14) 2_665 . ?
O07B N02 O07A 69.2(14) 2_665 . ?
O07B N02 O07A 110.8(14) . . ?
O06B N02 O07A 130.4(14) . 2_665 ?
O06B N02 O07A 49.6(14) 2_665 2_665 ?
O07B N02 O07A 110.8(14) 2_665 2_665 ?
O07B N02 O07A 69.2(14) . 2_665 ?
O07A N02 O07A 180.0(17) . 2_665 ?
O06B N02 C05A 109.4(14) . . ?
O06B N02 C05A 70.6(14) 2_665 . ?
O07B N02 C05A 105.9(13) 2_665 . ?
O07B N02 C05A 74.1(13) . . ?
O07A N02 C05A 87.6(15) . . ?
O07A N02 C05A 92.4(15) 2_665 . ?
O06B N02 C05A 70.6(14) . 2_665 ?
O06B N02 C05A 109.4(14) 2_665 2_665 ?
O07B N02 C05A 74.1(13) 2_665 2_665 ?
O07B N02 C05A 105.9(13) . 2_665 ?
O07A N02 C05A 92.4(15) . 2_665 ?
O07A N02 C05A 87.6(14) 2_665 2_665 ?
C05A N02 C05A 180(2) . 2_665 ?
O06B N02 O06A 47.9(14) . . ?
O06B N02 O06A 132.1(14) 2_665 . ?
O07B N02 O06A 152.6(11) 2_665 . ?
O07B N02 O06A 27.4(11) . . ?
O07A N02 O06A 90.3(15) . . ?
O07A N02 O06A 89.7(15) 2_665 . ?
C05A N02 O06A 90.5(13) . . ?
C05A N02 O06A 89.5(13) 2_665 . ?
O06B N02 O06A 132.1(14) . 2_665 ?
O06B N02 O06A 47.9(14) 2_665 2_665 ?
O07B N02 O06A 27.4(11) 2_665 2_665 ?
O07B N02 O06A 152.6(11) . 2_665 ?
O07A N02 O06A 89.7(15) . 2_665 ?
O07A N02 O06A 90.3(15) 2_665 2_665 ?
C05A N02 O06A 89.5(13) . 2_665 ?
C05A N02 O06A 90.5(13) 2_665 2_665 ?
O06A N02 O06A 180.000(4) . 2_665 ?
O06B N02 C05B 92.3(14) . . ?
O06B N02 C05B 87.7(14) 2_665 . ?
O07B N02 C05B 90.0(12) 2_665 . ?
O07B N02 C05B 90.0(12) . . ?
O07A N02 C05B 60.0(14) . . ?
O07A N02 C05B 120.0(14) 2_665 . ?
C05A N02 C05B 28.0(11) . . ?
C05A N02 C05B 152.0(11) 2_665 . ?
O06A N02 C05B 95.2(13) . . ?
O06A N02 C05B 84.8(13) 2_665 . ?
O06B N02 C05B 87.7(14) . 2_665 ?
O06B N02 C05B 92.3(14) 2_665 2_665 ?
O07B N02 C05B 90.0(12) 2_665 2_665 ?
O07B N02 C05B 90.0(12) . 2_665 ?
O07A N02 C05B 120.0(14) . 2_665 ?
O07A N02 C05B 60.0(14) 2_665 2_665 ?
C05A N02 C05B 152.0(11) . 2_665 ?
C05A N02 C05B 28.0(11) 2_665 2_665 ?
O06A N02 C05B 84.8(13) . 2_665 ?
O06A N02 C05B 95.2(13) 2_665 2_665 ?
C05B N02 C05B 180(2) . 2_665 ?
C05B C05A N02 78(3) . . ?
C05B C05A O06B 109(3) . 2_665 ?
N02 C05A O06B 52.6(12) . 2_665 ?
C05B C05A O07B 106(3) . . ?
N02 C05A O07B 51.2(10) . . ?
O06B C05A O07B 81.9(15) 2_665 . ?
O07B O06A O06B 131(4) . . ?
O07B O06A N02 70(3) . . ?
O06B O06A N02 62.4(18) . . ?
O06B O07A N02 64.5(19) . . ?
O06B O07A C05B 104(2) . . ?
N02 O07A C05B 63.0(15) . . ?
O06B O07A O07B 105(2) . 2_665 ?
N02 O07A O07B 55.1(12) . 2_665 ?
C05B O07A O07B 84.3(18) . 2_665 ?
C05A C05B O07A 130(3) . . ?
C05A C05B N02 74(3) . . ?
O07A C05B N02 57.0(13) . . ?
O06A O06B O07A 122(3) . . ?
O06A O06B N02 69.7(19) . . ?
O07A O06B N02 65.9(19) . . ?
O06A O06B C05A 93(2) . 2_665 ?
O07A O06B C05A 93(2) . 2_665 ?
N02 O06B C05A 56.8(13) . 2_665 ?
O06A O06B O07B 17.6(15) . . ?
O07A O06B O07B 106(2) . . ?
N02 O06B O07B 52.8(11) . . ?
C05A O06B O07B 86.2(17) 2_665 . ?
O06A O07B N02 82(3) . . ?
O06A O07B O07A 121(3) . 2_665 ?
N02 O07B O07A 55.7(12) . 2_665 ?
O06A O07B O06B 31(3) . . ?
N02 O07B O06B 52.4(11) . . ?
O07A O07B O06B 101.1(17) 2_665 . ?
O06A O07B C05A 113(3) . . ?
N02 O07B C05A 54.8(10) . . ?
O07A O07B C05A 77.2(15) 2_665 . ?
O06B O07B C05A 86.0(16) . . ?
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 N3 2.117(6) . ?
Rh1 C61 2.132(8) . ?
Rh1 N2 2.133(5) . ?
Rh1 C56 2.137(9) . ?
Rh1 C60 2.141(6) . ?
Rh1 C57 2.149(8) . ?
Rh2 C54 2.107(9) . ?
Rh2 N5 2.110(6) . ?
Rh2 N6 2.128(5) . ?
Rh2 C55 2.130(7) . ?
Rh2 C50 2.146(7) . ?
Rh2 C51 2.166(6) . ?
Rh3 N8 2.120(6) . ?
Rh3 C45 2.124(9) . ?
Rh3 N9 2.127(6) . ?
Rh3 C44 2.130(6) . ?
Rh3 C40 2.145(7) . ?
Rh3 C41 2.157(8) . ?
N1 C16 1.355(9) . ?
N1 N2 1.359(8) . ?
N1 C13 1.467(9) . ?
N2 C18 1.363(10) . ?
N3 C23 1.346(10) . ?
N3 C19 1.372(9) . ?
N4 C24 1.358(9) . ?
N4 N5 1.369(8) . ?
N4 C14 1.487(9) . ?
N5 C26 1.347(8) . ?
N6 C31 1.315(9) . ?
N6 C27 1.345(10) . ?
N7 C32 1.309(10) . ?
N7 N8 1.369(8) . ?
N7 C15 1.477(9) . ?
N8 C34 1.341(9) . ?
N9 C39 1.340(9) . ?
N9 C35 1.371(10) . ?
C1 C6 1.392(9) . ?
C1 C2 1.405(10) . ?
C1 C7 1.513(10) . ?
C2 C3 1.412(11) . ?
C2 C13 1.506(9) . ?
C3 C4 1.389(10) . ?
C3 C9 1.535(10) . ?
C4 C5 1.413(10) . ?
C4 C14 1.509(10) . ?
C5 C6 1.407(10) . ?
C5 C11 1.536(9) . ?
C6 C15 1.525(9) . ?
C7 C8 1.517(10) . ?
C9 C10 1.552(12) . ?
C11 C12 1.517(12) . ?
C16 C17 1.378(12) . ?
C17 C18 1.388(10) . ?
C18 C19 1.431(11) . ?
C19 C20 1.387(10) . ?
C20 C21 1.375(12) . ?
C21 C22 1.346(12) . ?
C22 C23 1.387(13) . ?
C24 C25 1.336(10) . ?
C25 C26 1.372(11) . ?
C26 C27 1.477(10) . ?
C27 C28 1.364(10) . ?
C28 C29 1.394(11) . ?
C29 C30 1.373(13) . ?
C30 C31 1.418(10) . ?
C32 C33 1.361(12) . ?
C33 C34 1.392(12) . ?
C34 C35 1.445(10) . ?
C35 C36 1.397(11) . ?
C36 C37 1.379(13) . ?
C37 C38 1.416(13) . ?
C38 C39 1.392(12) . ?
C40 C41 1.405(12) . ?
C40 C47 1.495(12) . ?
C41 C42 1.512(11) . ?
C42 C43 1.550(11) . ?
C43 C44 1.489(13) . ?
C44 C45 1.392(13) . ?
C45 C46 1.519(12) . ?
C46 C47 1.530(11) . ?
C48 C49 1.511(14) . ?
C48 C55 1.553(11) . ?
C49 C50 1.502(12) . ?
C50 C51 1.417(11) . ?
C51 C52 1.533(11) . ?
C52 C53 1.535(11) . ?
C53 C54 1.500(11) . ?
C54 C55 1.368(12) . ?
C56 C57 1.398(16) . ?
C56 C63 1.517(15) . ?
C57 C58 1.495(14) . ?
C58 C59 1.432(14) . ?
C59 C60 1.535(12) . ?
C60 C61 1.429(13) . ?
C61 C62 1.504(13) . ?
C62 C63 1.498(15) . ?
B1 F3 1.370(10) . ?
B1 F1 1.371(11) . ?
B1 F2 1.378(11) . ?
B1 F4 1.395(11) . ?
B2 F6 1.331(14) . ?
B2 F8 1.345(15) . ?
B2 F7 1.371(11) . ?
B2 F5 1.391(13) . ?
B3 F12A 1.23(7) . ?
B3 F11B 1.24(3) . ?
B3 F9 1.25(2) . ?
B3 F10A 1.28(3) . ?
B3 F10B 1.47(6) . ?
B3 F11A 1.49(3) . ?
B3 F12B 1.55(4) . ?
C01 N01 1.405(15) . ?
N01 O01 1.083(13) . ?
N01 O02 1.299(15) . ?
N03 O06 1.18(3) . ?
N03 C03A 1.22(5) . ?
N03 O05B 1.27(4) . ?
N03 C03B 1.46(4) . ?
N03 O05A 1.55(3) . ?
N02 O06B 1.39(3) . ?
N02 O06B 1.39(3) 2_665 ?
N02 O07B 1.394(19) 2_665 ?
N02 O07B 1.394(19) . ?
N02 O07A 1.40(3) . ?
N02 O07A 1.40(3) 2_665 ?
N02 C05A 1.46(2) . ?
N02 C05A 1.46(2) 2_665 ?
N02 O06A 1.47(2) . ?
N02 O06A 1.47(2) 2_665 ?
N02 C05B 1.49(2) . ?
N02 C05B 1.49(2) 2_665 ?
C05A C05B 0.72(3) . ?
C05A O06B 1.65(4) 2_665 ?
C05A O07B 1.72(3) . ?
O06A O07B 0.68(3) . ?
O06A O06B 1.16(3) . ?
O07A O06B 1.17(3) . ?
O07A C05B 1.45(3) . ?
O07A O07B 1.59(3) 2_665 ?
O06B C05A 1.65(4) 2_665 ?
O06B O07B 1.69(3) . ?
O07B O07A 1.59(3) 2_665 ?
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
C16 N1 N2 C18 1.6(9) . . . . ?
C13 N1 N2 C18 176.4(7) . . . . ?
C16 N1 N2 Rh1 177.2(7) . . . . ?
C13 N1 N2 Rh1 -8.0(13) . . . . ?
N3 Rh1 N2 N1 -179.0(9) . . . . ?
C61 Rh1 N2 N1 -110.2(10) . . . . ?
C56 Rh1 N2 N1 -17.7(10) . . . . ?
C60 Rh1 N2 N1 110.9(12) . . . . ?
C57 Rh1 N2 N1 21.0(9) . . . . ?
N3 Rh1 N2 C18 -3.6(6) . . . . ?
C61 Rh1 N2 C18 65.3(10) . . . . ?
C56 Rh1 N2 C18 157.8(7) . . . . ?
C60 Rh1 N2 C18 -73.7(11) . . . . ?
C57 Rh1 N2 C18 -163.6(6) . . . . ?
C61 Rh1 N3 C23 20.3(8) . . . . ?
N2 Rh1 N3 C23 178.1(8) . . . . ?
C56 Rh1 N3 C23 87.8(12) . . . . ?
C60 Rh1 N3 C23 -18.8(8) . . . . ?
C57 Rh1 N3 C23 -96.5(11) . . . . ?
C61 Rh1 N3 C19 -151.9(6) . . . . ?
N2 Rh1 N3 C19 5.9(5) . . . . ?
C56 Rh1 N3 C19 -84.4(11) . . . . ?
C60 Rh1 N3 C19 169.0(6) . . . . ?
C57 Rh1 N3 C19 91.3(10) . . . . ?
C24 N4 N5 C26 -0.7(8) . . . . ?
C14 N4 N5 C26 -176.0(6) . . . . ?
C24 N4 N5 Rh2 -171.2(6) . . . . ?
C14 N4 N5 Rh2 13.5(12) . . . . ?
C54 Rh2 N5 C26 83.3(8) . . . . ?
N6 Rh2 N5 C26 8.5(5) . . . . ?
C55 Rh2 N5 C26 -55.1(10) . . . . ?
C50 Rh2 N5 C26 -144.3(5) . . . . ?
C51 Rh2 N5 C26 176.8(5) . . . . ?
C54 Rh2 N5 N4 -106.8(9) . . . . ?
N6 Rh2 N5 N4 178.5(8) . . . . ?
C55 Rh2 N5 N4 114.8(10) . . . . ?
C50 Rh2 N5 N4 25.6(8) . . . . ?
C51 Rh2 N5 N4 -13.2(8) . . . . ?
C54 Rh2 N6 C31 21.6(7) . . . . ?
N5 Rh2 N6 C31 179.4(7) . . . . ?
C55 Rh2 N6 C31 -16.2(7) . . . . ?
C50 Rh2 N6 C31 -95.6(9) . . . . ?
C51 Rh2 N6 C31 93.2(15) . . . . ?
C54 Rh2 N6 C27 -166.6(5) . . . . ?
N5 Rh2 N6 C27 -8.8(5) . . . . ?
C55 Rh2 N6 C27 155.6(5) . . . . ?
C50 Rh2 N6 C27 76.2(8) . . . . ?
C51 Rh2 N6 C27 -95.0(15) . . . . ?
C32 N7 N8 C34 -2.4(10) . . . . ?
C15 N7 N8 C34 -179.5(7) . . . . ?
C32 N7 N8 Rh3 177.6(7) . . . . ?
C15 N7 N8 Rh3 0.5(13) . . . . ?
C45 Rh3 N8 C34 69.1(12) . . . . ?
N9 Rh3 N8 C34 -1.4(5) . . . . ?
C44 Rh3 N8 C34 -71.7(9) . . . . ?
C40 Rh3 N8 C34 158.0(6) . . . . ?
C41 Rh3 N8 C34 -163.4(6) . . . . ?
C45 Rh3 N8 N7 -110.9(12) . . . . ?
N9 Rh3 N8 N7 178.7(9) . . . . ?
C44 Rh3 N8 N7 108.3(9) . . . . ?
C40 Rh3 N8 N7 -22.0(9) . . . . ?
C41 Rh3 N8 N7 16.7(9) . . . . ?
N8 Rh3 N9 C39 -176.9(8) . . . . ?
C45 Rh3 N9 C39 17.9(8) . . . . ?
C44 Rh3 N9 C39 -20.2(8) . . . . ?
C40 Rh3 N9 C39 98.0(10) . . . . ?
C41 Rh3 N9 C39 -85.8(12) . . . . ?
N8 Rh3 N9 C35 -0.6(6) . . . . ?
C45 Rh3 N9 C35 -165.8(6) . . . . ?
C44 Rh3 N9 C35 156.0(6) . . . . ?
C40 Rh3 N9 C35 -85.7(10) . . . . ?
C41 Rh3 N9 C35 90.5(10) . . . . ?
C6 C1 C2 C3 -2.5(10) . . . . ?
C7 C1 C2 C3 -178.7(6) . . . . ?
C6 C1 C2 C13 178.1(6) . . . . ?
C7 C1 C2 C13 1.8(10) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C13 C2 C3 C4 -179.7(6) . . . . ?
C1 C2 C3 C9 -175.8(7) . . . . ?
C13 C2 C3 C9 3.6(10) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C9 C3 C4 C5 177.3(7) . . . . ?
C2 C3 C4 C14 -179.6(6) . . . . ?
C9 C3 C4 C14 -2.9(10) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C14 C4 C5 C6 179.9(6) . . . . ?
C3 C4 C5 C11 178.0(7) . . . . ?
C14 C4 C5 C11 -1.8(10) . . . . ?
C2 C1 C6 C5 2.8(10) . . . . ?
C7 C1 C6 C5 179.0(6) . . . . ?
C2 C1 C6 C15 180.0(6) . . . . ?
C7 C1 C6 C15 -3.8(9) . . . . ?
C4 C5 C6 C1 -1.4(10) . . . . ?
C11 C5 C6 C1 -179.7(6) . . . . ?
C4 C5 C6 C15 -178.6(6) . . . . ?
C11 C5 C6 C15 3.1(9) . . . . ?
C6 C1 C7 C8 -88.6(8) . . . . ?
C2 C1 C7 C8 87.6(8) . . . . ?
C4 C3 C9 C10 87.8(9) . . . . ?
C2 C3 C9 C10 -95.5(9) . . . . ?
C6 C5 C11 C12 91.2(9) . . . . ?
C4 C5 C11 C12 -87.1(9) . . . . ?
C16 N1 C13 C2 -26.5(11) . . . . ?
N2 N1 C13 C2 159.4(7) . . . . ?
C1 C2 C13 N1 94.7(8) . . . . ?
C3 C2 C13 N1 -84.7(8) . . . . ?
C24 N4 C14 C4 14.3(11) . . . . ?
N5 N4 C14 C4 -171.3(6) . . . . ?
C3 C4 C14 N4 87.4(8) . . . . ?
C5 C4 C14 N4 -92.8(8) . . . . ?
C32 N7 C15 C6 37.9(11) . . . . ?
N8 N7 C15 C6 -145.4(7) . . . . ?
C1 C6 C15 N7 -95.5(7) . . . . ?
C5 C6 C15 N7 81.8(8) . . . . ?
N2 N1 C16 C17 -1.6(11) . . . . ?
C13 N1 C16 C17 -176.2(8) . . . . ?
N1 C16 C17 C18 0.9(11) . . . . ?
N1 N2 C18 C17 -1.0(10) . . . . ?
Rh1 N2 C18 C17 -178.1(6) . . . . ?
N1 N2 C18 C19 178.0(7) . . . . ?
Rh1 N2 C18 C19 0.9(10) . . . . ?
C16 C17 C18 N2 0.1(11) . . . . ?
C16 C17 C18 C19 -178.7(9) . . . . ?
C23 N3 C19 C20 -2.2(12) . . . . ?
Rh1 N3 C19 C20 170.9(7) . . . . ?
C23 N3 C19 C18 179.6(8) . . . . ?
Rh1 N3 C19 C18 -7.3(9) . . . . ?
N2 C18 C19 N3 4.4(12) . . . . ?
C17 C18 C19 N3 -176.9(9) . . . . ?
N2 C18 C19 C20 -173.9(8) . . . . ?
C17 C18 C19 C20 4.8(15) . . . . ?
N3 C19 C20 C21 1.5(13) . . . . ?
C18 C19 C20 C21 179.6(8) . . . . ?
C19 C20 C21 C22 0.0(15) . . . . ?
C20 C21 C22 C23 -0.8(16) . . . . ?
C19 N3 C23 C22 1.3(13) . . . . ?
Rh1 N3 C23 C22 -170.6(7) . . . . ?
C21 C22 C23 N3 0.1(16) . . . . ?
N5 N4 C24 C25 0.4(9) . . . . ?
C14 N4 C24 C25 175.4(7) . . . . ?
N4 C24 C25 C26 0.0(9) . . . . ?
N4 N5 C26 C25 0.7(8) . . . . ?
Rh2 N5 C26 C25 174.3(5) . . . . ?
N4 N5 C26 C27 179.1(6) . . . . ?
Rh2 N5 C26 C27 -7.4(8) . . . . ?
C24 C25 C26 N5 -0.5(9) . . . . ?
C24 C25 C26 C27 -178.6(8) . . . . ?
C31 N6 C27 C28 -0.5(11) . . . . ?
Rh2 N6 C27 C28 -173.0(6) . . . . ?
C31 N6 C27 C26 -179.9(7) . . . . ?
Rh2 N6 C27 C26 7.6(8) . . . . ?
N5 C26 C27 N6 -0.2(9) . . . . ?
C25 C26 C27 N6 177.8(7) . . . . ?
N5 C26 C27 C28 -179.6(7) . . . . ?
C25 C26 C27 C28 -1.7(13) . . . . ?
N6 C27 C28 C29 1.2(12) . . . . ?
C26 C27 C28 C29 -179.4(7) . . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C29 C30 C31 -2.4(12) . . . . ?
C27 N6 C31 C30 -1.8(12) . . . . ?
Rh2 N6 C31 C30 169.7(6) . . . . ?
C29 C30 C31 N6 3.2(13) . . . . ?
N8 N7 C32 C33 1.9(12) . . . . ?
C15 N7 C32 C33 178.9(8) . . . . ?
N7 C32 C33 C34 -0.6(12) . . . . ?
N7 N8 C34 C33 2.0(10) . . . . ?
Rh3 N8 C34 C33 -178.0(7) . . . . ?
N7 N8 C34 C35 -176.8(7) . . . . ?
Rh3 N8 C34 C35 3.2(9) . . . . ?
C32 C33 C34 N8 -1.0(12) . . . . ?
C32 C33 C34 C35 177.7(9) . . . . ?
C39 N9 C35 C36 -0.5(13) . . . . ?
Rh3 N9 C35 C36 -177.1(7) . . . . ?
C39 N9 C35 C34 179.0(8) . . . . ?
Rh3 N9 C35 C34 2.4(9) . . . . ?
N8 C34 C35 N9 -3.8(11) . . . . ?
C33 C34 C35 N9 177.6(9) . . . . ?
N8 C34 C35 C36 175.6(8) . . . . ?
C33 C34 C35 C36 -3.0(16) . . . . ?
N9 C35 C36 C37 1.9(15) . . . . ?
C34 C35 C36 C37 -177.5(9) . . . . ?
C35 C36 C37 C38 -1.6(16) . . . . ?
C36 C37 C38 C39 0.1(16) . . . . ?
C35 N9 C39 C38 -1.2(14) . . . . ?
Rh3 N9 C39 C38 174.9(7) . . . . ?
C37 C38 C39 N9 1.4(15) . . . . ?
N8 Rh3 C40 C41 96.7(5) . . . . ?
C45 Rh3 C40 C41 -99.1(5) . . . . ?
N9 Rh3 C40 C41 178.1(7) . . . . ?
C44 Rh3 C40 C41 -64.5(5) . . . . ?
N8 Rh3 C40 C47 -142.4(6) . . . . ?
C45 Rh3 C40 C47 21.8(7) . . . . ?
N9 Rh3 C40 C47 -61.0(11) . . . . ?
C44 Rh3 C40 C47 56.5(7) . . . . ?
C41 Rh3 C40 C47 120.9(8) . . . . ?
C47 C40 C41 C42 3.0(11) . . . . ?
Rh3 C40 C41 C42 105.9(7) . . . . ?
C47 C40 C41 Rh3 -102.9(7) . . . . ?
N8 Rh3 C41 C40 -90.2(5) . . . . ?
C45 Rh3 C41 C40 77.4(5) . . . . ?
N9 Rh3 C41 C40 -177.8(8) . . . . ?
C44 Rh3 C41 C40 115.0(5) . . . . ?
N8 Rh3 C41 C42 151.3(7) . . . . ?
C45 Rh3 C41 C42 -41.0(8) . . . . ?
N9 Rh3 C41 C42 63.7(13) . . . . ?
C44 Rh3 C41 C42 -3.5(8) . . . . ?
C40 Rh3 C41 C42 -118.4(9) . . . . ?
C40 C41 C42 C43 -96.9(10) . . . . ?
Rh3 C41 C42 C43 -15.6(11) . . . . ?
C41 C42 C43 C44 35.2(12) . . . . ?
C42 C43 C44 C45 42.6(12) . . . . ?
C42 C43 C44 Rh3 -38.2(10) . . . . ?
N8 Rh3 C44 C45 164.0(6) . . . . ?
N9 Rh3 C44 C45 96.4(5) . . . . ?
C40 Rh3 C44 C45 -65.5(5) . . . . ?
C41 Rh3 C44 C45 -99.8(6) . . . . ?
N8 Rh3 C44 C43 -73.4(9) . . . . ?
C45 Rh3 C44 C43 122.5(9) . . . . ?
N9 Rh3 C44 C43 -141.0(7) . . . . ?
C40 Rh3 C44 C43 57.1(7) . . . . ?
C41 Rh3 C44 C43 22.7(7) . . . . ?
C43 C44 C45 C46 4.0(13) . . . . ?
Rh3 C44 C45 C46 106.1(8) . . . . ?
C43 C44 C45 Rh3 -102.1(8) . . . . ?
N8 Rh3 C45 C44 -154.5(9) . . . . ?
N9 Rh3 C45 C44 -86.3(5) . . . . ?
C40 Rh3 C45 C44 114.1(5) . . . . ?
C41 Rh3 C45 C44 76.6(5) . . . . ?
N8 Rh3 C45 C46 83.6(12) . . . . ?
N9 Rh3 C45 C46 151.8(7) . . . . ?
C44 Rh3 C45 C46 -121.9(10) . . . . ?
C40 Rh3 C45 C46 -7.8(7) . . . . ?
C41 Rh3 C45 C46 -45.3(7) . . . . ?
C44 C45 C46 C47 -90.7(11) . . . . ?
Rh3 C45 C46 C47 -7.5(11) . . . . ?
C41 C40 C47 C46 49.0(11) . . . . ?
Rh3 C40 C47 C46 -32.2(10) . . . . ?
C45 C46 C47 C40 26.2(12) . . . . ?
C55 C48 C49 C50 -31.5(11) . . . . ?
C48 C49 C50 C51 -45.6(11) . . . . ?
C48 C49 C50 Rh2 35.0(9) . . . . ?
C54 Rh2 C50 C51 66.3(6) . . . . ?
N5 Rh2 C50 C51 -96.9(5) . . . . ?
N6 Rh2 C50 C51 -177.2(6) . . . . ?
C55 Rh2 C50 C51 100.7(6) . . . . ?
C54 Rh2 C50 C49 -55.5(7) . . . . ?
N5 Rh2 C50 C49 141.4(6) . . . . ?
N6 Rh2 C50 C49 61.1(10) . . . . ?
C55 Rh2 C50 C49 -21.0(6) . . . . ?
C51 Rh2 C50 C49 -121.8(9) . . . . ?
C49 C50 C51 C52 -2.7(11) . . . . ?
Rh2 C50 C51 C52 -103.7(6) . . . . ?
C49 C50 C51 Rh2 101.0(8) . . . . ?
C54 Rh2 C51 C50 -113.5(6) . . . . ?
N5 Rh2 C51 C50 89.7(5) . . . . ?
N6 Rh2 C51 C50 173.6(13) . . . . ?
C55 Rh2 C51 C50 -76.7(6) . . . . ?
C54 Rh2 C51 C52 3.6(6) . . . . ?
N5 Rh2 C51 C52 -153.2(6) . . . . ?
N6 Rh2 C51 C52 -69.3(16) . . . . ?
C55 Rh2 C51 C52 40.4(6) . . . . ?
C50 Rh2 C51 C52 117.1(8) . . . . ?
C50 C51 C52 C53 94.9(9) . . . . ?
Rh2 C51 C52 C53 15.7(9) . . . . ?
C51 C52 C53 C54 -35.2(11) . . . . ?
C52 C53 C54 C55 -44.9(12) . . . . ?
C52 C53 C54 Rh2 38.2(9) . . . . ?
N5 Rh2 C54 C55 -161.0(6) . . . . ?
N6 Rh2 C54 C55 -89.5(5) . . . . ?
C50 Rh2 C54 C55 66.5(5) . . . . ?
C51 Rh2 C54 C55 101.6(5) . . . . ?
N5 Rh2 C54 C53 74.7(9) . . . . ?
N6 Rh2 C54 C53 146.2(6) . . . . ?
C55 Rh2 C54 C53 -124.3(8) . . . . ?
C50 Rh2 C54 C53 -57.8(6) . . . . ?
C51 Rh2 C54 C53 -22.7(6) . . . . ?
C53 C54 C55 C48 -2.0(13) . . . . ?
Rh2 C54 C55 C48 -105.0(8) . . . . ?
C53 C54 C55 Rh2 103.1(9) . . . . ?
C49 C48 C55 C54 92.9(10) . . . . ?
C49 C48 C55 Rh2 12.4(10) . . . . ?
N5 Rh2 C55 C54 155.0(7) . . . . ?
N6 Rh2 C55 C54 93.4(5) . . . . ?
C50 Rh2 C55 C54 -113.3(5) . . . . ?
C51 Rh2 C55 C54 -75.7(5) . . . . ?
C54 Rh2 C55 C48 118.2(8) . . . . ?
N5 Rh2 C55 C48 -86.9(10) . . . . ?
N6 Rh2 C55 C48 -148.4(6) . . . . ?
C50 Rh2 C55 C48 4.8(6) . . . . ?
C51 Rh2 C55 C48 42.4(7) . . . . ?
N3 Rh1 C56 C57 177.7(8) . . . . ?
C61 Rh1 C56 C57 -113.2(6) . . . . ?
N2 Rh1 C56 C57 90.9(6) . . . . ?
C60 Rh1 C56 C57 -75.2(6) . . . . ?
N3 Rh1 C56 C63 -63.6(16) . . . . ?
C61 Rh1 C56 C63 5.5(11) . . . . ?
N2 Rh1 C56 C63 -150.3(11) . . . . ?
C60 Rh1 C56 C63 43.6(11) . . . . ?
C57 Rh1 C56 C63 118.8(13) . . . . ?
C63 C56 C57 C58 -6.0(16) . . . . ?
Rh1 C56 C57 C58 100.9(10) . . . . ?
C63 C56 C57 Rh1 -106.8(10) . . . . ?
N3 Rh1 C57 C56 -177.8(7) . . . . ?
C61 Rh1 C57 C56 66.2(6) . . . . ?
N2 Rh1 C57 C56 -95.9(6) . . . . ?
C60 Rh1 C57 C56 102.2(6) . . . . ?
N3 Rh1 C57 C58 63.0(14) . . . . ?
C61 Rh1 C57 C58 -53.0(11) . . . . ?
N2 Rh1 C57 C58 144.9(10) . . . . ?
C56 Rh1 C57 C58 -119.2(12) . . . . ?
C60 Rh1 C57 C58 -17.0(10) . . . . ?
C56 C57 C58 C59 -51.7(19) . . . . ?
Rh1 C57 C58 C59 27.1(18) . . . . ?
C57 C58 C59 C60 -23(2) . . . . ?
C58 C59 C60 C61 86.4(14) . . . . ?
C58 C59 C60 Rh1 6.4(15) . . . . ?
N3 Rh1 C60 C61 87.3(5) . . . . ?
N2 Rh1 C60 C61 155.1(8) . . . . ?
C56 Rh1 C60 C61 -75.2(6) . . . . ?
C57 Rh1 C60 C61 -112.3(6) . . . . ?
N3 Rh1 C60 C59 -154.2(8) . . . . ?
C61 Rh1 C60 C59 118.5(10) . . . . ?
N2 Rh1 C60 C59 -86.4(12) . . . . ?
C56 Rh1 C60 C59 43.3(8) . . . . ?
C57 Rh1 C60 C59 6.3(8) . . . . ?
C59 C60 C61 C62 -1.7(12) . . . . ?
Rh1 C60 C61 C62 102.4(8) . . . . ?
C59 C60 C61 Rh1 -104.1(7) . . . . ?
N3 Rh1 C61 C60 -95.1(5) . . . . ?
N2 Rh1 C61 C60 -161.3(7) . . . . ?
C56 Rh1 C61 C60 102.0(6) . . . . ?
C57 Rh1 C61 C60 67.2(6) . . . . ?
N3 Rh1 C61 C62 144.4(7) . . . . ?
N2 Rh1 C61 C62 78.2(10) . . . . ?
C56 Rh1 C61 C62 -18.5(8) . . . . ?
C60 Rh1 C61 C62 -120.5(10) . . . . ?
C57 Rh1 C61 C62 -53.3(8) . . . . ?
C60 C61 C62 C63 -50.9(14) . . . . ?
Rh1 C61 C62 C63 29.5(13) . . . . ?
C61 C62 C63 C56 -25.2(17) . . . . ?
C57 C56 C63 C62 91.4(16) . . . . ?
Rh1 C56 C63 C62 8.7(17) . . . . ?
O06B N02 C05A C05B -55(3) . . . . ?
O06B N02 C05A C05B 125(3) 2_665 . . . ?
O07B N02 C05A C05B 58(3) 2_665 . . . ?
O07B N02 C05A C05B -122(3) . . . . ?
O07A N02 C05A C05B -10(3) . . . . ?
O07A N02 C05A C05B 170(3) 2_665 . . . ?
C05A N02 C05A C05B 23(100) 2_665 . . . ?
O06A N02 C05A C05B -100(3) . . . . ?
O06A N02 C05A C05B 80(3) 2_665 . . . ?
C05B N02 C05A C05B 180.000(5) 2_665 . . . ?
O06B N02 C05A O06B 180.000(5) . . . 2_665 ?
O07B N02 C05A O06B -67.1(16) 2_665 . . 2_665 ?
O07B N02 C05A O06B 112.9(16) . . . 2_665 ?
O07A N02 C05A O06B -134.7(15) . . . 2_665 ?
O07A N02 C05A O06B 45.3(15) 2_665 . . 2_665 ?
C05A N02 C05A O06B -101(100) 2_665 . . 2_665 ?
O06A N02 C05A O06B 135.1(15) . . . 2_665 ?
O06A N02 C05A O06B -44.9(15) 2_665 . . 2_665 ?
C05B N02 C05A O06B -125(3) . . . 2_665 ?
C05B N02 C05A O06B 55(3) 2_665 . . 2_665 ?
O06B N02 C05A O07B 67.1(16) . . . . ?
O06B N02 C05A O07B -112.9(16) 2_665 . . . ?
O07B N02 C05A O07B 180.000(3) 2_665 . . . ?
O07A N02 C05A O07B 112.4(14) . . . . ?
O07A N02 C05A O07B -67.6(14) 2_665 . . . ?
C05A N02 C05A O07B 146(100) 2_665 . . . ?
O06A N02 C05A O07B 22.2(13) . . . . ?
O06A N02 C05A O07B -157.8(13) 2_665 . . . ?
C05B N02 C05A O07B 122(3) . . . . ?
C05B N02 C05A O07B -58(3) 2_665 . . . ?
O06B N02 O06A O07B -168(4) . . . . ?
O06B N02 O06A O07B 12(4) 2_665 . . . ?
O07B N02 O06A O07B 180.000(3) 2_665 . . . ?
O07A N02 O06A O07B -140(3) . . . . ?
O07A N02 O06A O07B 40(3) 2_665 . . . ?
C05A N02 O06A O07B -52(3) . . . . ?
C05A N02 O06A O07B 128(3) 2_665 . . . ?
O06A N02 O06A O07B -120(100) 2_665 . . . ?
C05B N02 O06A O07B -80(3) . . . . ?
C05B N02 O06A O07B 100(3) 2_665 . . . ?
O06B N02 O06A O06B 180.0 2_665 . . . ?
O07B N02 O06A O06B -12(4) 2_665 . . . ?
O07B N02 O06A O06B 168(4) . . . . ?
O07A N02 O06A O06B 29(2) . . . . ?
O07A N02 O06A O06B -151(2) 2_665 . . . ?
C05A N02 O06A O06B 116(2) . . . . ?
C05A N02 O06A O06B -64(2) 2_665 . . . ?
O06A N02 O06A O06B 48(100) 2_665 . . . ?
C05B N02 O06A O06B 88.4(19) . . . . ?
C05B N02 O06A O06B -91.6(19) 2_665 . . . ?
O06B N02 O07A O06B 180.000(4) 2_665 . . . ?
O07B N02 O07A O06B 134(2) 2_665 . . . ?
O07B N02 O07A O06B -46(2) . . . . ?
O07A N02 O07A O06B -28(100) 2_665 . . . ?
C05A N02 O07A O06B -118.2(19) . . . . ?
C05A N02 O07A O06B 61.8(19) 2_665 . . . ?
O06A N02 O07A O06B -27.7(19) . . . . ?
O06A N02 O07A O06B 152.3(19) 2_665 . . . ?
C05B N02 O07A O06B -124(2) . . . . ?
C05B N02 O07A O06B 56(2) 2_665 . . . ?
O06B N02 O07A C05B 124(2) . . . . ?
O06B N02 O07A C05B -56(2) 2_665 . . . ?
O07B N02 O07A C05B -102.7(16) 2_665 . . . ?
O07B N02 O07A C05B 77.3(16) . . . . ?
O07A N02 O07A C05B 95(100) 2_665 . . . ?
C05A N02 O07A C05B 5.3(17) . . . . ?
C05A N02 O07A C05B -174.7(17) 2_665 . . . ?
O06A N02 O07A C05B 95.8(15) . . . . ?
O06A N02 O07A C05B -84.2(15) 2_665 . . . ?
C05B N02 O07A C05B 180.000(4) 2_665 . . . ?
O06B N02 O07A O07B -134(2) . . . 2_665 ?
O06B N02 O07A O07B 46(2) 2_665 . . 2_665 ?
O07B N02 O07A O07B 180.0 . . . 2_665 ?
O07A N02 O07A O07B -162(100) 2_665 . . 2_665 ?
C05A N02 O07A O07B 108.0(14) . . . 2_665 ?
C05A N02 O07A O07B -72.0(14) 2_665 . . 2_665 ?
O06A N02 O07A O07B -161.4(13) . . . 2_665 ?
O06A N02 O07A O07B 18.6(13) 2_665 . . 2_665 ?
C05B N02 O07A O07B 102.7(16) . . . 2_665 ?
C05B N02 O07A O07B -77.3(16) 2_665 . . 2_665 ?
N02 C05A C05B O07A 12(4) . . . . ?
O06B C05A C05B O07A 56(5) 2_665 . . . ?
O07B C05A C05B O07A -31(5) . . . . ?
O06B C05A C05B N02 43.5(19) 2_665 . . . ?
O07B C05A C05B N02 -43.3(16) . . . . ?
O06B O07A C05B C05A 37(6) . . . . ?
N02 O07A C05B C05A -14(4) . . . . ?
O07B O07A C05B C05A -68(5) 2_665 . . . ?
O06B O07A C05B N02 51(2) . . . . ?
O07B O07A C05B N02 -53.6(11) 2_665 . . . ?
O06B N02 C05B C05A 129(3) . . . . ?
O06B N02 C05B C05A -51(3) 2_665 . . . ?
O07B N02 C05B C05A -126(3) 2_665 . . . ?
O07B N02 C05B C05A 54(3) . . . . ?
O07A N02 C05B C05A 169(4) . . . . ?
O07A N02 C05B C05A -11(4) 2_665 . . . ?
C05A N02 C05B C05A 180.000(4) 2_665 . . . ?
O06A N02 C05B C05A 81(3) . . . . ?
O06A N02 C05B C05A -99(3) 2_665 . . . ?
C05B N02 C05B C05A 77(100) 2_665 . . . ?
O06B N02 C05B O07A -39.4(17) . . . . ?
O06B N02 C05B O07A 140.6(17) 2_665 . . . ?
O07B N02 C05B O07A 65.8(16) 2_665 . . . ?
O07B N02 C05B O07A -114.2(16) . . . . ?
O07A N02 C05B O07A 180.000(3) 2_665 . . . ?
C05A N02 C05B O07A -169(4) . . . . ?
C05A N02 C05B O07A 11(4) 2_665 . . . ?
O06A N02 C05B O07A -87.3(17) . . . . ?
O06A N02 C05B O07A 92.7(17) 2_665 . . . ?
C05B N02 C05B O07A -92(100) 2_665 . . . ?
O07B O06A O06B O07A -27(7) . . . . ?
N02 O06A O06B O07A -42(3) . . . . ?
O07B O06A O06B N02 15(5) . . . . ?
O07B O06A O06B C05A 68(5) . . . 2_665 ?
N02 O06A O06B C05A 52.9(13) . . . 2_665 ?
N02 O06A O06B O07B -15(5) . . . . ?
N02 O07A O06B O06A 44(3) . . . . ?
C05B O07A O06B O06A -6(4) . . . . ?
O07B O07A O06B O06A 82(3) 2_665 . . . ?
C05B O07A O06B N02 -50.0(18) . . . . ?
O07B O07A O06B N02 38.0(15) 2_665 . . . ?
N02 O07A O06B C05A -51.5(13) . . . 2_665 ?
C05B O07A O06B C05A -102(2) . . . 2_665 ?
O07B O07A O06B C05A -14(2) 2_665 . . 2_665 ?
N02 O07A O06B O07B 35.4(14) . . . . ?
C05B O07A O06B O07B -15(3) . . . . ?
O07B O07A O06B O07B 73(2) 2_665 . . . ?
O06B N02 O06B O06A -95(100) 2_665 . . . ?
O07B N02 O06B O06A 174.4(18) 2_665 . . . ?
O07B N02 O06B O06A -5.6(18) . . . . ?
O07A N02 O06B O06A -141(3) . . . . ?
O07A N02 O06B O06A 39(3) 2_665 . . . ?
C05A N02 O06B O06A -72(2) . . . . ?
C05A N02 O06B O06A 108(2) 2_665 . . . ?
O06A N02 O06B O06A 180.0 2_665 . . . ?
C05B N02 O06B O06A -94.9(18) . . . . ?
C05B N02 O06B O06A 85.1(18) 2_665 . . . ?
O06B N02 O06B O07A 46(100) 2_665 . . . ?
O07B N02 O06B O07A -44(2) 2_665 . . . ?
O07B N02 O06B O07A 136(2) . . . . ?
O07A N02 O06B O07A 180.000(4) 2_665 . . . ?
C05A N02 O06B O07A 69(2) . . . . ?
C05A N02 O06B O07A -111(2) 2_665 . . . ?
O06A N02 O06B O07A 141(3) . . . . ?
O06A N02 O06B O07A -39(3) 2_665 . . . ?
C05B N02 O06B O07A 46.2(19) . . . . ?
C05B N02 O06B O07A -133.8(19) 2_665 . . . ?
O06B N02 O06B C05A 157(100) 2_665 . . 2_665 ?
O07B N02 O06B C05A 66.6(15) 2_665 . . 2_665 ?
O07B N02 O06B C05A -113.4(15) . . . 2_665 ?
O07A N02 O06B C05A 111(2) . . . 2_665 ?
O07A N02 O06B C05A -69(2) 2_665 . . 2_665 ?
C05A N02 O06B C05A 180.000(4) . . . 2_665 ?
O06A N02 O06B C05A -108(2) . . . 2_665 ?
O06A N02 O06B C05A 72(2) 2_665 . . 2_665 ?
C05B N02 O06B C05A 157.3(13) . . . 2_665 ?
C05B N02 O06B C05A -22.7(13) 2_665 . . 2_665 ?
O06B N02 O06B O07B -90(100) 2_665 . . . ?
O07B N02 O06B O07B 180.000(1) 2_665 . . . ?
O07A N02 O06B O07B -136(2) . . . . ?
O07A N02 O06B O07B 44(2) 2_665 . . . ?
C05A N02 O06B O07B -66.6(15) . . . . ?
C05A N02 O06B O07B 113.4(15) 2_665 . . . ?
O06A N02 O06B O07B 5.6(18) . . . . ?
O06A N02 O06B O07B -174.4(18) 2_665 . . . ?
C05B N02 O06B O07B -89.3(13) . . . . ?
C05B N02 O06B O07B 90.7(13) 2_665 . . . ?
O06B O06A O07B N02 -14(5) . . . . ?
O06B O06A O07B O07A -56(6) . . . 2_665 ?
N02 O06A O07B O07A -42(3) . . . 2_665 ?
N02 O06A O07B O06B 14(5) . . . . ?
O06B O06A O07B C05A 33(6) . . . . ?
N02 O06A O07B C05A 46.6(19) . . . . ?
O06B N02 O07B O06A 9(3) . . . . ?
O06B N02 O07B O06A -171(3) 2_665 . . . ?
O07B N02 O07B O06A -127(100) 2_665 . . . ?
O07A N02 O07B O06A 44(3) . . . . ?
O07A N02 O07B O06A -136(3) 2_665 . . . ?
C05A N02 O07B O06A 125(3) . . . . ?
C05A N02 O07B O06A -55(3) 2_665 . . . ?
O06A N02 O07B O06A 180.000(4) 2_665 . . . ?
C05B N02 O07B O06A 101(3) . . . . ?
C05B N02 O07B O06A -79(3) 2_665 . . . ?
O06B N02 O07B O07A 145.3(16) . . . 2_665 ?
O06B N02 O07B O07A -34.7(16) 2_665 . . 2_665 ?
O07B N02 O07B O07A 9(100) 2_665 . . 2_665 ?
O07A N02 O07B O07A 180.0 . . . 2_665 ?
C05A N02 O07B O07A -98.9(16) . . . 2_665 ?
C05A N02 O07B O07A 81.1(16) 2_665 . . 2_665 ?
O06A N02 O07B O07A 136(3) . . . 2_665 ?
O06A N02 O07B O07A -44(3) 2_665 . . 2_665 ?
C05B N02 O07B O07A -122.4(15) . . . 2_665 ?
C05B N02 O07B O07A 57.6(15) 2_665 . . 2_665 ?
O06B N02 O07B O06B 180.000(1) 2_665 . . . ?
O07B N02 O07B O06B -136(100) 2_665 . . . ?
O07A N02 O07B O06B 34.7(16) . . . . ?
O07A N02 O07B O06B -145.3(16) 2_665 . . . ?
C05A N02 O07B O06B 115.8(16) . . . . ?
C05A N02 O07B O06B -64.2(16) 2_665 . . . ?
O06A N02 O07B O06B -9(3) . . . . ?
O06A N02 O07B O06B 171(3) 2_665 . . . ?
C05B N02 O07B O06B 92.4(15) . . . . ?
C05B N02 O07B O06B -87.6(15) 2_665 . . . ?
O06B N02 O07B C05A -115.8(16) . . . . ?
O06B N02 O07B C05A 64.2(16) 2_665 . . . ?
O07B N02 O07B C05A 108(100) 2_665 . . . ?
O07A N02 O07B C05A -81.1(16) . . . . ?
O07A N02 O07B C05A 98.9(16) 2_665 . . . ?
C05A N02 O07B C05A 180.000(4) 2_665 . . . ?
O06A N02 O07B C05A -125(3) . . . . ?
O06A N02 O07B C05A 55(3) 2_665 . . . ?
C05B N02 O07B C05A -23.4(13) . . . . ?
C05B N02 O07B C05A 156.6(13) 2_665 . . . ?
O07A O06B O07B O06A 156(6) . . . . ?
N02 O06B O07B O06A -162(6) . . . . ?
C05A O06B O07B O06A -112(5) 2_665 . . . ?
O06A O06B O07B N02 162(6) . . . . ?
O07A O06B O07B N02 -41.6(19) . . . . ?
C05A O06B O07B N02 50.4(12) 2_665 . . . ?
O06A O06B O07B O07A 134(6) . . . 2_665 ?
O07A O06B O07B O07A -70(3) . . . 2_665 ?
N02 O06B O07B O07A -28.7(13) . . . 2_665 ?
C05A O06B O07B O07A 21.7(17) 2_665 . . 2_665 ?
O06A O06B O07B C05A -150(6) . . . . ?
O07A O06B O07B C05A 6(2) . . . . ?
N02 O06B O07B C05A 47.5(11) . . . . ?
C05A O06B O07B C05A 97.8(15) 2_665 . . . ?
C05B C05A O07B O06A -2(5) . . . . ?
N02 C05A O07B O06A -62(3) . . . . ?
O06B C05A O07B O06A -109(4) 2_665 . . . ?
C05B C05A O07B N02 59(3) . . . . ?
O06B C05A O07B N02 -47.6(12) 2_665 . . . ?
C05B C05A O07B O07A 116(3) . . . 2_665 ?
N02 C05A O07B O07A 56.8(12) . . . 2_665 ?
O06B C05A O07B O07A 9.1(16) 2_665 . . 2_665 ?
C05B C05A O07B O06B 14(3) . . . . ?
N02 C05A O07B O06B -45.6(12) . . . . ?
O06B C05A O07B O06B -93.3(17) 2_665 . . . ?
