#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:51:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179993 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028793.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_7028793
loop_
_publ_author_name
'Wu, Tong'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Design and self-assembly of variform organometallic macrocycle with
 terminal imidazole-based bridging ligands utilizing joints twist and
 rotation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2356
_journal_page_last               2360
_journal_paper_doi               10.1039/c3dt52724g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C98 H104 F12 N16 O14 Rh4 S4'
_chemical_formula_weight         2497.85
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.9670(10)
_cell_angle_beta                 96.5700(10)
_cell_angle_gamma                102.4650(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1607(8)
_cell_length_b                   13.0306(11)
_cell_length_c                   22.4758(18)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.57
_cell_volume                     2597.7(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19301
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.678
_diffrn_reflns_theta_min         0.914
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0559P)²+4.1955P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10122
_reflns_number_total             11935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52724g.txt
_cod_data_source_block           2b
_cod_database_code               7028793
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.12417(2) 0.63497(2) 0.26527(2) 0.01774(7) Uani 1 1 d . . . . .
Rh2 Rh 0.25729(2) 1.05208(2) 0.20059(2) 0.01687(6) Uani 1 1 d . . . . .
N1 N 0.0464(3) 0.73413(18) 0.20056(10) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.2837(3) 0.78211(18) 0.29182(10) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.3417(3) 0.95116(18) 0.26365(10) 0.0182(4) Uani 1 1 d . . . . .
N4 N 0.0968(3) 0.90446(18) 0.17445(10) 0.0201(5) Uani 1 1 d . . . . .
N5 N -0.0141(3) 0.6888(2) 0.32294(11) 0.0268(5) Uani 1 1 d . . . . .
N6 N -0.0810(3) 0.7544(3) 0.40396(12) 0.0329(6) Uani 1 1 d . . . . .
S1 S 0.72902(10) 0.22036(6) 0.04831(4) 0.03038(17) Uani 1 1 d . . . . .
S2 S 0.63382(17) 0.31627(9) 0.41867(5) 0.0629(4) Uani 1 1 d . . . . .
F1 F 0.8113(4) 0.2523(2) -0.05856(11) 0.0718(9) Uani 1 1 d . . . . .
F2 F 0.7861(5) 0.3909(2) -0.01037(15) 0.0837(11) Uani 1 1 d . . . . .
F3 F 0.9780(3) 0.3269(3) 0.01289(13) 0.0726(9) Uani 1 1 d . . . . .
F4 F 0.8564(4) 0.4585(4) 0.47335(18) 0.1122(16) Uani 1 1 d . . . . .
F5 F 0.7359(4) 0.5107(3) 0.3978(2) 0.1052(14) Uani 1 1 d . . . . .
F6 F 0.6397(5) 0.4872(3) 0.4810(2) 0.1237(18) Uani 1 1 d . . . . .
O1 O 0.7596(3) 0.2877(2) 0.10240(11) 0.0452(7) Uani 1 1 d . . . . .
O2 O 0.5761(3) 0.1991(2) 0.02062(13) 0.0455(6) Uani 1 1 d . . . . .
O3 O 0.7967(4) 0.1313(2) 0.05096(15) 0.0514(7) Uani 1 1 d . . . . .
O4 O 0.7327(5) 0.2901(3) 0.37783(19) 0.0891(15) Uani 1 1 d . . . . .
O5 O 0.6342(8) 0.2630(4) 0.4734(3) 0.129(2) Uani 1 1 d . . . . .
O6 O 0.4884(4) 0.3232(4) 0.39087(17) 0.0990(17) Uani 1 1 d . . . . .
C1 C -0.0755(3) 0.7485(2) 0.16125(12) 0.0211(5) Uani 1 1 d . . . . .
C2 C -0.2111(4) 0.6787(3) 0.13958(13) 0.0276(6) Uani 1 1 d . . . . .
H2 H -0.2321 0.6076 0.1502 0.033 Uiso 1 1 calc R U . . .
C3 C -0.3129(4) 0.7179(3) 0.10207(14) 0.0326(7) Uani 1 1 d . . . . .
H3 H -0.4058 0.6722 0.0862 0.039 Uiso 1 1 calc R U . . .
C4 C -0.2838(4) 0.8236(3) 0.08645(15) 0.0340(7) Uani 1 1 d . . . . .
H4 H -0.3575 0.8477 0.0608 0.041 Uiso 1 1 calc R U . . .
C5 C -0.1494(4) 0.8928(3) 0.10798(14) 0.0287(6) Uani 1 1 d . . . . .
H5 H -0.1294 0.9641 0.0976 0.034 Uiso 1 1 calc R U . . .
C6 C -0.0449(3) 0.8541(2) 0.14530(12) 0.0214(6) Uani 1 1 d . . . . .
C7 C 0.1401(3) 0.8283(2) 0.20501(12) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.2648(3) 0.8523(2) 0.25159(12) 0.0181(5) Uani 1 1 d . . . . .
C9 C 0.3827(3) 0.8422(2) 0.33837(13) 0.0206(5) Uani 1 1 d . . . . .
C10 C 0.4329(4) 0.8170(2) 0.39521(13) 0.0259(6) Uani 1 1 d . . . . .
H10 H 0.4094 0.7467 0.4072 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5186(4) 0.8981(3) 0.43397(13) 0.0284(6) Uani 1 1 d . . . . .
H11 H 0.5535 0.8831 0.4735 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5554(4) 1.0019(3) 0.41644(14) 0.0297(7) Uani 1 1 d . . . . .
H12 H 0.6140 1.0555 0.4444 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5087(4) 1.0280(2) 0.35956(13) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.5366 1.0980 0.3475 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4186(3) 0.9476(2) 0.32030(12) 0.0196(5) Uani 1 1 d . . . . .
C15 C -0.0720(15) 0.7989(12) 0.4657(5) 0.030(3) Uani 0.6 1 d . U P A 1
C16 C -0.1939(14) 0.7575(13) 0.4945(6) 0.0310(18) Uani 0.6 1 d . . P A 1
H16 H -0.2802 0.7106 0.4738 0.037 Uiso 0.6 1 calc R U P A 1
C17 C -0.1862(14) 0.7870(12) 0.5551(6) 0.0320(18) Uani 0.6 1 d . . P A 1
H17 H -0.2647 0.7570 0.5777 0.038 Uiso 0.6 1 calc R U P A 1
C18 C -0.0636(16) 0.8598(10) 0.5813(5) 0.029(3) Uani 0.6 1 d . . P A 1
C19 C 0.0571(9) 0.8984(9) 0.5523(4) 0.060(3) Uani 0.6 1 d . . P A 1
H19 H 0.1449 0.9443 0.5727 0.072 Uiso 0.6 1 calc R U P A 1
C20 C 0.0473(10) 0.8682(8) 0.4918(4) 0.055(3) Uani 0.6 1 d . . P A 1
H20 H 0.1262 0.8974 0.4692 0.065 Uiso 0.6 1 calc R U P A 1
N7 N -0.0533(3) 0.8808(3) 0.64638(13) 0.0421(8) Uani 0.54(3) 1 d . . P A 1
N8 N -0.1194(3) 0.9207(2) 0.73353(12) 0.0288(6) Uani 0.54(3) 1 d . . P A 1
C24 C -0.169(2) 0.8775(13) 0.6795(7) 0.022(2) Uani 0.54(3) 1 d . . P A 1
H24 H -0.2719 0.8479 0.6654 0.026 Uiso 0.54(3) 1 calc R U P A 1
C25 C 0.0789(10) 0.9399(17) 0.6814(6) 0.059(5) Uani 0.54(3) 1 d . . P A 1
H25 H 0.1767 0.9596 0.6694 0.071 Uiso 0.54(3) 1 calc R U P A 1
C26 C 0.0379(14) 0.9625(16) 0.7351(6) 0.056(4) Uani 0.54(3) 1 d . . P A 1
H26 H 0.1031 0.9999 0.7684 0.067 Uiso 0.54(3) 1 calc R U P A 1
C15' C -0.0811(18) 0.7738(14) 0.4659(7) 0.021(4) Uani 0.4 1 d G U P A 2
C16' C -0.214(2) 0.7683(19) 0.4924(9) 0.0310(18) Uani 0.4 1 d G . P A 2
H16' H -0.3093 0.7441 0.4691 0.037 Uiso 0.4 1 calc R U P A 2
C17' C -0.206(2) 0.7986(18) 0.5535(9) 0.0320(18) Uani 0.4 1 d G . P A 2
H17' H -0.2957 0.7949 0.5715 0.038 Uiso 0.4 1 calc R U P A 2
C18' C -0.0650(18) 0.8344(13) 0.5881(7) 0.018(3) Uani 0.4 1 d G U P A 2
C19' C 0.0679(12) 0.8399(9) 0.5616(5) 0.044(3) Uani 0.4 1 d G . P A 2
H19' H 0.1632 0.8641 0.5850 0.053 Uiso 0.4 1 calc R U P A 2
C20' C 0.0599(12) 0.8096(10) 0.5005(5) 0.053(4) Uani 0.4 1 d G . P A 2
H20' H 0.1497 0.8133 0.4826 0.063 Uiso 0.4 1 calc R U P A 2
N7' N -0.0533(3) 0.8808(3) 0.64638(13) 0.0421(8) Uani 0.46(3) 1 d D . P A 2
N8' N -0.1194(3) 0.9207(2) 0.73353(12) 0.0288(6) Uani 0.46(3) 1 d D . P A 2
C24' C -0.164(2) 0.9023(15) 0.6752(8) 0.022(2) Uani 0.46(3) 1 d D . P A 2
H24' H -0.2613 0.9041 0.6563 0.026 Uiso 0.46(3) 1 calc R U P A 2
C25' C 0.0606(17) 0.874(2) 0.6891(5) 0.061(5) Uani 0.46(3) 1 d . U P A 2
H25' H 0.1503 0.8517 0.6831 0.073 Uiso 0.46(3) 1 calc R U P A 2
C26' C 0.0207(17) 0.906(2) 0.7429(6) 0.053(5) Uani 0.46(3) 1 d . . P A 2
H26' H 0.0827 0.9151 0.7804 0.063 Uiso 0.46(3) 1 calc R U P A 2
C21 C 0.0232(4) 0.7121(3) 0.38064(15) 0.0356(8) Uani 1 1 d . . . . .
H21 H 0.1121 0.7006 0.4030 0.043 Uiso 1 1 calc R U . . .
C22 C -0.1918(4) 0.7583(3) 0.35791(15) 0.0377(8) Uani 1 1 d . . . . .
H22 H -0.2807 0.7837 0.3604 0.045 Uiso 1 1 calc R U . . .
C23 C -0.1477(4) 0.7184(3) 0.30815(15) 0.0358(8) Uani 1 1 d . . . . .
H23 H -0.2013 0.7119 0.2690 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2611(4) 0.5492(2) 0.22322(15) 0.0270(6) Uani 1 1 d . . . . .
C28 C 0.2755(4) 0.5315(2) 0.28678(16) 0.0314(7) Uani 1 1 d . . . . .
C29 C 0.1312(4) 0.4843(2) 0.30159(15) 0.0315(7) Uani 1 1 d . . . . .
C30 C 0.0236(4) 0.4708(2) 0.24751(14) 0.0297(7) Uani 1 1 d . . . . .
C31 C 0.1056(4) 0.5077(2) 0.19925(14) 0.0261(6) Uani 1 1 d . . . . .
C32 C 0.3852(5) 0.5968(3) 0.1878(2) 0.0444(9) Uani 1 1 d . . . . .
H32A H 0.4205 0.5407 0.1676 0.067 Uiso 1 1 calc R U . . .
H32B H 0.4689 0.6402 0.2149 0.067 Uiso 1 1 calc R U . . .
H32C H 0.3474 0.6408 0.1579 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4213(5) 0.5566(3) 0.3278(2) 0.0489(10) Uani 1 1 d . . . . .
H33A H 0.4005 0.5610 0.3695 0.073 Uiso 1 1 calc R U . . .
H33B H 0.4823 0.6241 0.3183 0.073 Uiso 1 1 calc R U . . .
H33C H 0.4765 0.5010 0.3225 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0955(6) 0.4489(3) 0.36211(18) 0.0542(12) Uani 1 1 d . . . . .
H34A H 0.0903 0.3732 0.3634 0.081 Uiso 1 1 calc R U . . .
H34B H -0.0016 0.4636 0.3694 0.081 Uiso 1 1 calc R U . . .
H34C H 0.1746 0.4870 0.3931 0.081 Uiso 1 1 calc R U . . .
C35 C -0.1381(5) 0.4178(3) 0.24316(19) 0.0465(10) Uani 1 1 d . . . . .
H35A H -0.1966 0.4508 0.2132 0.070 Uiso 1 1 calc R U . . .
H35B H -0.1739 0.4245 0.2823 0.070 Uiso 1 1 calc R U . . .
H35C H -0.1507 0.3431 0.2311 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0421(5) 0.5060(3) 0.13455(14) 0.0383(8) Uani 1 1 d . . . . .
H36A H -0.0656 0.4729 0.1297 0.057 Uiso 1 1 calc R U . . .
H36B H 0.0944 0.4658 0.1099 0.057 Uiso 1 1 calc R U . . .
H36C H 0.0561 0.5783 0.1218 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4752(4) 1.1355(2) 0.18197(14) 0.0273(6) Uani 1 1 d . . . . .
C38 C 0.3972(4) 1.0700(2) 0.13057(14) 0.0279(7) Uani 1 1 d . . . . .
C39 C 0.2662(4) 1.1071(3) 0.11104(13) 0.0293(7) Uani 1 1 d . . . . .
C40 C 0.2579(4) 1.1904(2) 0.15217(14) 0.0312(7) Uani 1 1 d . . . . .
C41 C 0.3886(4) 1.2082(2) 0.19620(14) 0.0286(7) Uani 1 1 d . . . . .
C42 C 0.6222(4) 1.1279(3) 0.2146(2) 0.0464(10) Uani 1 1 d . . . . .
H42A H 0.7038 1.1624 0.1926 0.070 Uiso 1 1 calc R U . . .
H42B H 0.6254 1.0536 0.2180 0.070 Uiso 1 1 calc R U . . .
H42C H 0.6346 1.1626 0.2548 0.070 Uiso 1 1 calc R U . . .
C43 C 0.4518(6) 0.9832(3) 0.1007(2) 0.0541(12) Uani 1 1 d . . . . .
H43A H 0.3659 0.9337 0.0781 0.081 Uiso 1 1 calc R U . . .
H43B H 0.5019 0.9462 0.1312 0.081 Uiso 1 1 calc R U . . .
H43C H 0.5232 1.0132 0.0732 0.081 Uiso 1 1 calc R U . . .
C44 C 0.1585(5) 1.0659(4) 0.05597(15) 0.0495(11) Uani 1 1 d . . . . .
H44A H 0.0623 1.0856 0.0592 0.074 Uiso 1 1 calc R U . . .
H44B H 0.1424 0.9890 0.0520 0.074 Uiso 1 1 calc R U . . .
H44C H 0.2005 1.0960 0.0206 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1349(7) 1.2514(4) 0.1481(2) 0.0641(14) Uani 1 1 d . . . . .
H45A H 0.1605 1.3104 0.1225 0.096 Uiso 1 1 calc R U . . .
H45B H 0.1250 1.2784 0.1883 0.096 Uiso 1 1 calc R U . . .
H45C H 0.0394 1.2049 0.1308 0.096 Uiso 1 1 calc R U . . .
C46 C 0.4290(6) 1.2955(3) 0.24436(17) 0.0482(11) Uani 1 1 d . . . . .
H46A H 0.4996 1.2779 0.2765 0.072 Uiso 1 1 calc R U . . .
H46B H 0.3376 1.3047 0.2607 0.072 Uiso 1 1 calc R U . . .
H46C H 0.4762 1.3610 0.2274 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8305(5) 0.3015(3) -0.00452(17) 0.0434(9) Uani 1 1 d . . . . .
C48 C 0.7212(6) 0.4504(4) 0.4452(2) 0.0598(12) Uani 1 1 d . . . . .
C49 C 0.4535(8) 0.4090(5) 0.0645(3) 0.0823(19) Uani 1 1 d . . . . .
H49A H 0.3779 0.4508 0.0687 0.123 Uiso 1 1 calc R U . . .
H49B H 0.4032 0.3372 0.0493 0.123 Uiso 1 1 calc R U . . .
H49C H 0.5215 0.4412 0.0363 0.123 Uiso 1 1 calc R U . . .
O7 O 0.5353(6) 0.4059(3) 0.11967(16) 0.0725(12) Uani 1 1 d . . . . .
H7 H 0.608(6) 0.372(4) 0.115(2) 0.056(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 Rh1 C27 165.01(12) . .
N5 Rh1 N1 86.76(10) . .
C27 Rh1 N1 107.47(11) . .
N5 Rh1 C30 104.20(12) . .
C27 Rh1 C30 66.15(13) . .
N1 Rh1 C30 114.11(11) . .
N5 Rh1 C31 137.92(12) . .
C27 Rh1 C31 39.43(13) . .
N1 Rh1 C31 92.95(10) . .
C30 Rh1 C31 38.83(12) . .
N5 Rh1 C28 126.83(12) . .
C27 Rh1 C28 39.53(13) . .
N1 Rh1 C28 146.21(12) . .
C30 Rh1 C28 65.55(13) . .
C31 Rh1 C28 65.44(13) . .
N5 Rh1 C29 99.69(12) . .
C27 Rh1 C29 65.48(13) . .
N1 Rh1 C29 153.60(11) . .
C30 Rh1 C29 39.50(13) . .
C31 Rh1 C29 65.12(12) . .
C28 Rh1 C29 38.18(14) . .
N5 Rh1 N2 85.75(10) . .
C27 Rh1 N2 101.06(11) . .
N1 Rh1 N2 79.84(9) . .
C30 Rh1 N2 162.90(12) . .
C31 Rh1 N2 135.63(11) . .
C28 Rh1 N2 97.36(11) . .
C29 Rh1 N2 125.92(11) . .
N8' Rh2 C38 163.89(12) 2_576 .
N8 Rh2 C38 163.89(12) 2_576 .
N8' Rh2 C40 99.21(12) 2_576 .
N8 Rh2 C40 99.21(12) 2_576 .
C38 Rh2 C40 65.18(13) . .
N8' Rh2 C41 100.17(12) 2_576 .
N8 Rh2 C41 100.17(12) 2_576 .
C38 Rh2 C41 65.48(12) . .
C40 Rh2 C41 39.21(13) . .
N8' Rh2 C37 132.13(12) 2_576 .
N8 Rh2 C37 132.13(12) 2_576 .
C38 Rh2 C37 39.13(12) . .
C40 Rh2 C37 64.70(13) . .
C41 Rh2 C37 38.38(13) . .
N8' Rh2 N3 85.48(10) 2_576 .
N8 Rh2 N3 85.48(10) 2_576 .
C38 Rh2 N3 107.39(11) . .
C40 Rh2 N3 157.21(12) . .
C41 Rh2 N3 118.08(11) . .
C37 Rh2 N3 95.59(11) . .
N8' Rh2 C39 130.10(12) 2_576 .
N8 Rh2 C39 130.10(12) 2_576 .
C38 Rh2 C39 38.57(14) . .
C40 Rh2 C39 38.60(12) . .
C41 Rh2 C39 65.04(12) . .
C37 Rh2 C39 64.48(13) . .
N3 Rh2 C39 144.28(12) . .
N8' Rh2 N4 87.99(10) 2_576 .
N8 Rh2 N4 87.99(10) 2_576 .
C38 Rh2 N4 103.52(10) . .
C40 Rh2 N4 122.35(12) . .
C41 Rh2 N4 160.56(11) . .
C37 Rh2 N4 139.46(11) . .
N3 Rh2 N4 79.89(9) . .
C39 Rh2 N4 96.20(10) . .
C7 N1 C1 103.1(2) . .
C7 N1 Rh1 110.27(18) . .
C1 N1 Rh1 145.41(19) . .
C8 N2 C9 103.4(2) . .
C8 N2 Rh1 109.23(18) . .
C9 N2 Rh1 146.06(19) . .
C8 N3 C14 102.9(2) . .
C8 N3 Rh2 109.72(18) . .
C14 N3 Rh2 144.81(19) . .
C7 N4 C6 102.8(2) . .
C7 N4 Rh2 109.03(18) . .
C6 N4 Rh2 147.3(2) . .
C21 N5 C23 106.2(3) . .
C21 N5 Rh1 124.9(2) . .
C23 N5 Rh1 128.5(2) . .
C21 N6 C22 107.4(3) . .
C21 N6 C15' 123.4(8) . .
C22 N6 C15' 128.5(7) . .
C21 N6 C15 126.8(6) . .
C22 N6 C15 125.5(6) . .
O3 S1 O2 115.14(18) . .
O3 S1 O1 114.80(19) . .
O2 S1 O1 114.82(18) . .
O3 S1 C47 103.4(2) . .
O2 S1 C47 103.18(19) . .
O1 S1 C47 103.12(17) . .
O6 S2 O5 115.1(3) . .
O6 S2 O4 114.6(3) . .
O5 S2 O4 115.4(3) . .
O6 S2 C48 103.7(3) . .
O5 S2 C48 101.8(3) . .
O4 S2 C48 103.7(2) . .
N1 C1 C2 130.6(3) . .
N1 C1 C6 108.1(2) . .
C2 C1 C6 121.3(3) . .
C3 C2 C1 116.8(3) . .
C2 C3 C4 122.1(3) . .
C5 C4 C3 121.0(3) . .
C4 C5 C6 117.6(3) . .
C5 C6 N4 130.6(3) . .
C5 C6 C1 121.1(3) . .
N4 C6 C1 108.2(2) . .
N4 C7 N1 117.9(3) . .
N4 C7 C8 120.6(3) . .
N1 C7 C8 119.9(3) . .
N3 C8 N2 117.9(2) . .
N3 C8 C7 120.2(3) . .
N2 C8 C7 120.1(2) . .
C10 C9 N2 131.3(3) . .
C10 C9 C14 121.3(3) . .
N2 C9 C14 107.2(2) . .
C9 C10 C11 117.4(3) . .
C10 C11 C12 121.7(3) . .
C13 C12 C11 121.6(3) . .
C12 C13 C14 117.5(3) . .
N3 C14 C13 130.8(3) . .
N3 C14 C9 108.5(2) . .
C13 C14 C9 120.5(3) . .
C20 C15 C16 123.4(6) . .
C20 C15 N6 122.4(9) . .
C16 C15 N6 114.1(9) . .
C15 C16 C17 117.4(6) . .
C18 C17 C16 118.5(6) . .
C19 C18 C17 123.0(7) . .
C19 C18 N7 119.6(10) . .
C17 C18 N7 116.5(9) . .
C18 C19 C20 117.5(7) . .
C15 C20 C19 119.8(7) . .
C24 N7 C25 107.2(8) . .
C24 N7 C18 127.2(9) . .
C25 N7 C18 122.9(8) . .
C24 N8 C26 107.2(9) . .
C24 N8 Rh2 125.1(8) . 2_576
C26 N8 Rh2 126.8(5) . 2_576
N8 C24 N7 110.6(13) . .
C26 C25 N7 106.2(8) . .
C25 C26 N8 108.5(9) . .
C20' C15' C16' 120.0 . .
C20' C15' N6 116.9(10) . .
C16' C15' N6 122.8(10) . .
C17' C16' C15' 120.0 . .
C18' C17' C16' 120.0 . .
C17' C18' C19' 120.0 . .
C20' C19' C18' 120.0 . .
C19' C20' C15' 120.0 . .
N5 C21 N6 111.1(3) . .
C23 C22 N6 105.7(3) . .
C22 C23 N5 109.7(3) . .
C31 C27 C28 107.3(3) . .
C31 C27 C32 125.8(3) . .
C28 C27 C32 126.8(3) . .
C31 C27 Rh1 71.25(17) . .
C28 C27 Rh1 71.52(18) . .
C32 C27 Rh1 124.8(2) . .
C29 C28 C27 108.2(3) . .
C29 C28 C33 127.2(3) . .
C27 C28 C33 124.5(3) . .
C29 C28 Rh1 71.00(19) . .
C27 C28 Rh1 68.95(17) . .
C33 C28 Rh1 127.3(2) . .
C28 C29 C30 108.6(3) . .
C28 C29 C34 126.0(4) . .
C30 C29 C34 125.4(3) . .
C28 C29 Rh1 70.82(18) . .
C30 C29 Rh1 69.47(17) . .
C34 C29 Rh1 127.7(3) . .
C31 C30 C29 107.4(3) . .
C31 C30 C35 126.9(3) . .
C29 C30 C35 125.4(3) . .
C31 C30 Rh1 70.97(16) . .
C29 C30 Rh1 71.03(17) . .
C35 C30 Rh1 128.2(3) . .
C30 C31 C27 108.5(3) . .
C30 C31 C36 126.3(3) . .
C27 C31 C36 125.2(3) . .
C30 C31 Rh1 70.20(17) . .
C27 C31 Rh1 69.31(16) . .
C36 C31 Rh1 125.4(2) . .
C41 C37 C38 108.5(3) . .
C41 C37 C42 125.9(3) . .
C38 C37 C42 125.6(3) . .
C41 C37 Rh2 70.38(18) . .
C38 C37 Rh2 69.57(17) . .
C42 C37 Rh2 125.8(2) . .
C39 C38 C37 107.7(3) . .
C39 C38 C43 126.7(3) . .
C37 C38 C43 125.5(4) . .
C39 C38 Rh2 72.07(17) . .
C37 C38 Rh2 71.30(17) . .
C43 C38 Rh2 125.5(2) . .
C38 C39 C40 108.0(3) . .
C38 C39 C44 125.2(3) . .
C40 C39 C44 126.8(4) . .
C38 C39 Rh2 69.36(17) . .
C40 C39 Rh2 69.66(17) . .
C44 C39 Rh2 127.4(2) . .
C39 C40 C41 108.2(3) . .
C39 C40 C45 125.2(4) . .
C41 C40 C45 126.6(4) . .
C39 C40 Rh2 71.74(17) . .
C41 C40 Rh2 70.53(17) . .
C45 C40 Rh2 125.2(3) . .
C37 C41 C40 107.5(3) . .
C37 C41 C46 127.5(4) . .
C40 C41 C46 124.8(3) . .
C37 C41 Rh2 71.24(17) . .
C40 C41 Rh2 70.26(18) . .
C46 C41 Rh2 128.1(2) . .
F2 C47 F3 106.7(4) . .
F2 C47 F1 108.0(4) . .
F3 C47 F1 106.7(4) . .
F2 C47 S1 111.5(3) . .
F3 C47 S1 112.0(3) . .
F1 C47 S1 111.6(3) . .
F6 C48 F4 108.8(5) . .
F6 C48 F5 109.1(5) . .
F4 C48 F5 106.8(4) . .
F6 C48 S2 110.9(4) . .
F4 C48 S2 112.1(4) . .
F5 C48 S2 109.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N5 2.115(3) .
Rh1 C27 2.126(3) .
Rh1 N1 2.140(2) .
Rh1 C30 2.142(3) .
Rh1 C31 2.152(3) .
Rh1 C28 2.161(3) .
Rh1 C29 2.163(3) .
Rh1 N2 2.163(2) .
Rh2 N8' 2.121(3) 2_576
Rh2 N8 2.121(3) 2_576
Rh2 C38 2.129(3) .
Rh2 C40 2.137(3) .
Rh2 C41 2.140(3) .
Rh2 C37 2.152(3) .
Rh2 N3 2.157(2) .
Rh2 C39 2.164(3) .
Rh2 N4 2.170(2) .
N1 C7 1.330(4) .
N1 C1 1.393(4) .
N2 C8 1.332(3) .
N2 C9 1.396(4) .
N3 C8 1.330(4) .
N3 C14 1.390(3) .
N4 C7 1.329(4) .
N4 C6 1.398(4) .
N5 C21 1.310(4) .
N5 C23 1.369(5) .
N6 C21 1.346(4) .
N6 C22 1.374(4) .
N6 C15' 1.407(16) .
N6 C15 1.472(12) .
S1 O3 1.429(3) .
S1 O2 1.431(3) .
S1 O1 1.439(3) .
S1 C47 1.819(4) .
S2 O6 1.427(5) .
S2 O5 1.433(5) .
S2 O4 1.443(4) .
S2 C48 1.807(5) .
F1 C47 1.329(4) .
F2 C47 1.319(5) .
F3 C47 1.329(5) .
F4 C48 1.306(6) .
F5 C48 1.348(7) .
F6 C48 1.305(6) .
C1 C2 1.397(4) .
C1 C6 1.411(4) .
C2 C3 1.377(5) .
C3 C4 1.410(5) .
C4 C5 1.385(5) .
C5 C6 1.388(4) .
C7 C8 1.432(4) .
C9 C10 1.382(4) .
C9 C14 1.427(4) .
C10 C11 1.384(4) .
C11 C12 1.403(5) .
C12 C13 1.379(4) .
C13 C14 1.397(4) .
C15 C20 1.320(14) .
C15 C16 1.373(12) .
C16 C17 1.393(10) .
C17 C18 1.363(13) .
C18 C19 1.359(13) .
C18 N7 1.468(12) .
C19 C20 1.391(11) .
N7 C24 1.358(16) .
N7 C25 1.421(10) .
N8 C24 1.310(16) .
N8 C26 1.422(13) .
N8 Rh2 2.121(3) 2_576
C25 C26 1.345(16) .
C15' C20' 1.405(11) .
C15' C16' 1.405(11) .
C16' C17' 1.405(11) .
C17' C18' 1.405(11) .
C18' C19' 1.405(10) .
C19' C20' 1.405(11) .
C25' C26' 1.378(17) .
C22 C23 1.356(5) .
C27 C31 1.444(5) .
C27 C28 1.450(5) .
C27 C32 1.499(5) .
C28 C29 1.414(5) .
C28 C33 1.501(5) .
C29 C30 1.455(5) .
C29 C34 1.499(5) .
C30 C31 1.428(4) .
C30 C35 1.484(5) .
C31 C36 1.501(4) .
C37 C41 1.411(5) .
C37 C38 1.433(4) .
C37 C42 1.483(5) .
C38 C39 1.418(5) .
C38 C43 1.500(5) .
C39 C40 1.422(5) .
C39 C44 1.497(5) .
C40 C41 1.435(5) .
C40 C45 1.509(6) .
C41 C46 1.498(4) .
C49 O7 1.381(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7 O1 0.88(5) 1.99(6) 2.872(5) 176(5)
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
C7 N1 C1 C2 -178.9(3) .
Rh1 N1 C1 C2 -14.5(5) .
C7 N1 C1 C6 -0.7(3) .
Rh1 N1 C1 C6 163.7(3) .
N1 C1 C2 C3 178.0(3) .
C6 C1 C2 C3 0.0(4) .
C1 C2 C3 C4 -0.7(5) .
C2 C3 C4 C5 0.7(5) .
C3 C4 C5 C6 0.1(5) .
C4 C5 C6 N4 -178.6(3) .
C4 C5 C6 C1 -0.7(4) .
C7 N4 C6 C5 177.9(3) .
Rh2 N4 C6 C5 11.3(6) .
C7 N4 C6 C1 -0.2(3) .
Rh2 N4 C6 C1 -166.7(3) .
N1 C1 C6 C5 -177.7(3) .
C2 C1 C6 C5 0.7(4) .
N1 C1 C6 N4 0.6(3) .
C2 C1 C6 N4 179.0(3) .
C6 N4 C7 N1 -0.3(3) .
Rh2 N4 C7 N1 172.0(2) .
C6 N4 C7 C8 -165.9(3) .
Rh2 N4 C7 C8 6.5(3) .
C1 N1 C7 N4 0.7(3) .
Rh1 N1 C7 N4 -170.0(2) .
C1 N1 C7 C8 166.4(3) .
Rh1 N1 C7 C8 -4.3(3) .
C14 N3 C8 N2 -2.2(3) .
Rh2 N3 C8 N2 -168.8(2) .
C14 N3 C8 C7 162.7(3) .
Rh2 N3 C8 C7 -3.9(3) .
C9 N2 C8 N3 2.3(3) .
Rh1 N2 C8 N3 172.8(2) .
C9 N2 C8 C7 -162.6(3) .
Rh1 N2 C8 C7 7.8(3) .
N4 C7 C8 N3 -1.9(4) .
N1 C7 C8 N3 -167.2(3) .
N4 C7 C8 N2 162.6(3) .
N1 C7 C8 N2 -2.6(4) .
C8 N2 C9 C10 172.3(3) .
Rh1 N2 C9 C10 8.6(6) .
C8 N2 C9 C14 -1.4(3) .
Rh1 N2 C9 C14 -165.1(3) .
N2 C9 C10 C11 -172.7(3) .
C14 C9 C10 C11 0.3(4) .
C9 C10 C11 C12 -0.8(5) .
C10 C11 C12 C13 -0.4(5) .
C11 C12 C13 C14 2.0(5) .
C8 N3 C14 C13 -174.0(3) .
Rh2 N3 C14 C13 -16.3(6) .
C8 N3 C14 C9 1.1(3) .
Rh2 N3 C14 C9 158.8(3) .
C12 C13 C14 N3 172.1(3) .
C12 C13 C14 C9 -2.5(4) .
C10 C9 C14 N3 -174.3(3) .
N2 C9 C14 N3 0.2(3) .
C10 C9 C14 C13 1.4(4) .
N2 C9 C14 C13 175.9(3) .
C21 N6 C15 C20 49.5(17) .
C22 N6 C15 C20 -123.6(12) .
C15' N6 C15 C20 128(6) .
C21 N6 C15 C16 -127.0(8) .
C22 N6 C15 C16 60.0(12) .
C15' N6 C15 C16 -48(5) .
C20 C15 C16 C17 -3.4(16) .
N6 C15 C16 C17 173.1(10) .
C15 C16 C17 C18 4.2(11) .
C16 C17 C18 C19 -5.6(15) .
C16 C17 C18 N7 -174.3(9) .
C17 C18 C19 C20 5.7(19) .
N7 C18 C19 C20 174.0(9) .
C16 C15 C20 C19 4(2) .
N6 C15 C20 C19 -172.6(10) .
C18 C19 C20 C15 -4.5(19) .
C19 C18 N7 C24 158.6(13) .
C17 C18 N7 C24 -32.4(15) .
C19 C18 N7 C25 -0.4(18) .
C17 C18 N7 C25 168.7(13) .
C26 N8 C24 N7 4.6(12) .
Rh2 N8 C24 N7 173.9(6) 2_576
C25 N7 C24 N8 -5.6(13) .
C18 N7 C24 N8 -167.2(9) .
C24 N7 C25 C26 4.3(14) .
C18 N7 C25 C26 166.9(10) .
N7 C25 C26 N8 -1.6(14) .
C24 N8 C26 C25 -1.7(14) .
Rh2 N8 C26 C25 -170.8(9) 2_576
C21 N6 C15' C20' 37.7(14) .
C22 N6 C15' C20' -153.0(7) .
C15 N6 C15' C20' -72(5) .
C21 N6 C15' C16' -148.3(8) .
C22 N6 C15' C16' 21.0(13) .
C15 N6 C15' C16' 102(6) .
C20' C15' C16' C17' 0.0 .
N6 C15' C16' C17' -173.8(14) .
C15' C16' C17' C18' 0.0 .
C16' C17' C18' C19' 0.0 .
C17' C18' C19' C20' 0.0 .
C18' C19' C20' C15' 0.0 .
C16' C15' C20' C19' 0.0 .
N6 C15' C20' C19' 174.2(14) .
C23 N5 C21 N6 0.7(4) .
Rh1 N5 C21 N6 173.6(2) .
C22 N6 C21 N5 -0.1(5) .
C15' N6 C21 N5 171.2(9) .
C15 N6 C21 N5 -174.2(8) .
C21 N6 C22 C23 -0.5(5) .
C15' N6 C22 C23 -171.2(10) .
C15 N6 C22 C23 173.6(7) .
N6 C22 C23 N5 0.9(5) .
C21 N5 C23 C22 -1.0(4) .
Rh1 N5 C23 C22 -173.6(3) .
C31 C27 C28 C29 -2.2(3) .
C32 C27 C28 C29 -179.5(3) .
Rh1 C27 C28 C29 60.4(2) .
C31 C27 C28 C33 175.8(3) .
C32 C27 C28 C33 -1.5(5) .
Rh1 C27 C28 C33 -121.6(3) .
C31 C27 C28 Rh1 -62.7(2) .
C32 C27 C28 Rh1 120.0(3) .
C27 C28 C29 C30 0.3(4) .
C33 C28 C29 C30 -177.6(3) .
Rh1 C28 C29 C30 59.4(2) .
C27 C28 C29 C34 177.6(3) .
C33 C28 C29 C34 -0.3(6) .
Rh1 C28 C29 C34 -123.3(4) .
C27 C28 C29 Rh1 -59.1(2) .
C33 C28 C29 Rh1 122.9(3) .
C28 C29 C30 C31 1.8(4) .
C34 C29 C30 C31 -175.6(3) .
Rh1 C29 C30 C31 62.0(2) .
C28 C29 C30 C35 175.8(3) .
C34 C29 C30 C35 -1.5(6) .
Rh1 C29 C30 C35 -123.9(4) .
C28 C29 C30 Rh1 -60.3(2) .
C34 C29 C30 Rh1 122.4(4) .
C29 C30 C31 C27 -3.1(3) .
C35 C30 C31 C27 -177.1(3) .
Rh1 C30 C31 C27 58.9(2) .
C29 C30 C31 C36 177.9(3) .
C35 C30 C31 C36 4.0(6) .
Rh1 C30 C31 C36 -120.0(3) .
C29 C30 C31 Rh1 -62.1(2) .
C35 C30 C31 Rh1 124.0(4) .
C28 C27 C31 C30 3.3(3) .
C32 C27 C31 C30 -179.3(3) .
Rh1 C27 C31 C30 -59.5(2) .
C28 C27 C31 C36 -177.7(3) .
C32 C27 C31 C36 -0.4(5) .
Rh1 C27 C31 C36 119.5(3) .
C28 C27 C31 Rh1 62.8(2) .
C32 C27 C31 Rh1 -119.8(3) .
C41 C37 C38 C39 3.5(3) .
C42 C37 C38 C39 -176.6(3) .
Rh2 C37 C38 C39 63.3(2) .
C41 C37 C38 C43 179.4(3) .
C42 C37 C38 C43 -0.7(5) .
Rh2 C37 C38 C43 -120.8(3) .
C41 C37 C38 Rh2 -59.8(2) .
C42 C37 C38 Rh2 120.1(3) .
C37 C38 C39 C40 -3.7(3) .
C43 C38 C39 C40 -179.5(3) .
Rh2 C38 C39 C40 59.1(2) .
C37 C38 C39 C44 175.3(3) .
C43 C38 C39 C44 -0.5(5) .
Rh2 C38 C39 C44 -121.9(3) .
C37 C38 C39 Rh2 -62.8(2) .
C43 C38 C39 Rh2 121.4(3) .
C38 C39 C40 C41 2.5(4) .
C44 C39 C40 C41 -176.5(3) .
Rh2 C39 C40 C41 61.4(2) .
C38 C39 C40 C45 -179.6(4) .
C44 C39 C40 C45 1.4(6) .
Rh2 C39 C40 C45 -120.6(4) .
C38 C39 C40 Rh2 -59.0(2) .
C44 C39 C40 Rh2 122.1(3) .
C38 C37 C41 C40 -1.9(3) .
C42 C37 C41 C40 178.1(3) .
Rh2 C37 C41 C40 -61.3(2) .
C38 C37 C41 C46 -176.6(3) .
C42 C37 C41 C46 3.5(5) .
Rh2 C37 C41 C46 124.1(3) .
C38 C37 C41 Rh2 59.3(2) .
C42 C37 C41 Rh2 -120.6(3) .
C39 C40 C41 C37 -0.3(3) .
C45 C40 C41 C37 -178.2(4) .
Rh2 C40 C41 C37 61.9(2) .
C39 C40 C41 C46 174.5(3) .
C45 C40 C41 C46 -3.4(6) .
Rh2 C40 C41 C46 -123.3(3) .
C39 C40 C41 Rh2 -62.2(2) .
C45 C40 C41 Rh2 119.9(4) .
O3 S1 C47 F2 -177.2(3) .
O2 S1 C47 F2 62.5(3) .
O1 S1 C47 F2 -57.3(4) .
O3 S1 C47 F3 -57.7(3) .
O2 S1 C47 F3 -178.0(3) .
O1 S1 C47 F3 62.2(3) .
O3 S1 C47 F1 61.9(4) .
O2 S1 C47 F1 -58.4(4) .
O1 S1 C47 F1 -178.2(3) .
O6 S2 C48 F6 57.0(5) .
O5 S2 C48 F6 -62.8(5) .
O4 S2 C48 F6 177.1(5) .
O6 S2 C48 F4 178.7(4) .
O5 S2 C48 F4 59.0(5) .
O4 S2 C48 F4 -61.2(5) .
O6 S2 C48 F5 -63.2(4) .
O5 S2 C48 F5 177.0(4) .
O4 S2 C48 F5 56.9(4) .
