#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:02:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178765 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101901.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_4101901
loop_
_publ_author_name
'Troy E. Knight'
'James K. McCusker'
_publ_contact_author_address
;
Department of Chemistry
Michigan State University
East Lansing, MI 48824
USA
;
_publ_contact_author_email       jkm@chemistry.msu.edu
_publ_contact_author_fax         '(517) 353-1793'
_publ_contact_author_name        'Dr. James K. McCusker'
_publ_contact_author_phone       '(517) 355-9715 ext.106'
_publ_section_title
;
 Orbital-Specific Energy Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2208
_journal_page_last               2221
_journal_paper_doi               10.1021/ja907303t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C52 H42 Cu F6 N8 O16 Re2 S2'
_chemical_formula_weight         1649.00
_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                 104.027(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3213(12)
_cell_length_b                   24.532(3)
_cell_length_c                   12.1608(14)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      3.74
_cell_volume                     2987.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0202P)²+4.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                4827
_reflns_number_total             5253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907303t_si_002_2.cif
_cod_data_source_block           complex_3
_cod_database_code               4101901
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
Re1 Re 0.578551(11) 0.202453(5) 0.321709(9) 0.02107(5) Uani 1 1 d . . .
Cu1 Cu 1.0000 0.0000 1.0000 0.03003(13) Uani 1 2 d S . .
O1 O 1.0095(2) -0.01203(9) 0.84617(17) 0.0353(5) Uani 1 1 d . . .
O2 O 0.8418(2) 0.04319(9) 0.95291(16) 0.0288(5) Uani 1 1 d . . .
C1 C 0.9863(4) 0.00036(16) 0.6511(3) 0.0443(9) Uani 1 1 d . . .
H1A H 1.0288 -0.0347 0.6581 0.066 Uiso 1 1 calc R . .
H1B H 1.0477 0.0276 0.6384 0.066 Uiso 1 1 calc R . .
H1C H 0.9090 -0.0001 0.5885 0.066 Uiso 1 1 calc R . .
C2 C 0.9443(3) 0.01331(13) 0.7591(2) 0.0309(7) Uani 1 1 d . . .
C3 C 0.8408(3) 0.05059(12) 0.7583(2) 0.0265(7) Uani 1 1 d . . .
C4 C 0.7954(3) 0.06302(12) 0.8551(2) 0.0264(7) Uani 1 1 d . . .
C5 C 0.6821(4) 0.10265(15) 0.8474(3) 0.0421(9) Uani 1 1 d . . .
H5A H 0.6565 0.1033 0.9182 0.063 Uiso 1 1 calc R . .
H5B H 0.6074 0.0915 0.7880 0.063 Uiso 1 1 calc R . .
H5C H 0.7103 0.1384 0.8310 0.063 Uiso 1 1 calc R . .
C6 C 0.7820(3) 0.08189(13) 0.6518(2) 0.0270(7) Uani 1 1 d . . .
C7 C 0.8400(3) 0.13036(14) 0.6311(3) 0.0331(7) Uani 1 1 d . . .
H7A H 0.9182 0.1423 0.6808 0.040 Uiso 1 1 calc R . .
C8 C 0.7825(3) 0.16118(13) 0.5369(3) 0.0326(7) Uani 1 1 d . . .
H8A H 0.8239 0.1935 0.5249 0.039 Uiso 1 1 calc R . .
N3 N 0.6701(2) 0.14669(10) 0.4622(2) 0.0239(5) Uani 1 1 d . . .
C9 C 0.6137(4) 0.09978(14) 0.4822(3) 0.0396(9) Uani 1 1 d . . .
H10A H 0.5353 0.0888 0.4317 0.048 Uiso 1 1 calc R . .
C10 C 0.6666(4) 0.06693(15) 0.5744(3) 0.0433(9) Uani 1 1 d . . .
H11A H 0.6241 0.0345 0.5842 0.052 Uiso 1 1 calc R . .
N1 N 0.5608(2) 0.12836(10) 0.2220(2) 0.0241(5) Uani 1 1 d . . .
N2 N 0.7687(2) 0.19435(10) 0.2769(2) 0.0230(5) Uani 1 1 d . . .
C12 C 0.4517(3) 0.09652(14) 0.1975(3) 0.0337(7) Uani 1 1 d . . .
H12A H 0.3722 0.1101 0.2096 0.040 Uiso 1 1 calc R . .
C13 C 0.4533(4) 0.04455(15) 0.1551(3) 0.0426(9) Uani 1 1 d . . .
H13A H 0.3762 0.0234 0.1390 0.051 Uiso 1 1 calc R . .
C14 C 0.5710(4) 0.02442(14) 0.1368(3) 0.0419(9) Uani 1 1 d . . .
H14A H 0.5753 -0.0111 0.1113 0.050 Uiso 1 1 calc R . .
C15 C 0.6822(4) 0.05731(13) 0.1567(3) 0.0341(7) Uani 1 1 d . . .
H15A H 0.7616 0.0446 0.1425 0.041 Uiso 1 1 calc R . .
C16 C 0.6746(3) 0.10969(12) 0.1981(2) 0.0249(6) Uani 1 1 d . . .
C17 C 0.7864(3) 0.14820(12) 0.2204(2) 0.0238(6) Uani 1 1 d . . .
C18 C 0.9017(3) 0.14035(14) 0.1820(3) 0.0350(8) Uani 1 1 d . . .
H18A H 0.9122 0.1090 0.1422 0.042 Uiso 1 1 calc R . .
C19 C 1.0001(4) 0.17968(16) 0.2038(3) 0.0443(9) Uani 1 1 d . . .
H19A H 1.0778 0.1750 0.1790 0.053 Uiso 1 1 calc R . .
C20 C 0.9825(3) 0.22588(15) 0.2627(3) 0.0421(9) Uani 1 1 d . . .
H20A H 1.0484 0.2526 0.2788 0.051 Uiso 1 1 calc R . .
C21 C 0.8664(3) 0.23203(13) 0.2972(3) 0.0304(7) Uani 1 1 d . . .
H21A H 0.8546 0.2635 0.3362 0.037 Uiso 1 1 calc R . .
O3 O 0.2961(3) 0.19701(12) 0.3601(2) 0.0536(7) Uani 1 1 d . . .
C22 C 0.4030(3) 0.19961(13) 0.3484(3) 0.0322(7) Uani 1 1 d . . .
O4 O 0.4748(3) 0.28531(10) 0.1312(2) 0.0470(7) Uani 1 1 d . . .
C23 C 0.5117(3) 0.25317(13) 0.2002(3) 0.0302(7) Uani 1 1 d . . .
O5 O 0.6360(3) 0.29506(10) 0.4960(2) 0.0443(6) Uani 1 1 d . . .
C24 C 0.6143(3) 0.26161(13) 0.4274(3) 0.0281(7) Uani 1 1 d . . .
S1 S 0.84725(14) -0.14326(7) 1.03057(17) 0.0340(6) Uani 0.673(5) 1 d P A 1
O6 O 0.7807(6) -0.1844(2) 0.9541(5) 0.0541(13) Uani 0.673(5) 1 d P A 1
O7 O 0.9788(13) -0.1578(7) 1.1082(14) 0.043(2) Uani 0.673(5) 1 d P A 1
O8 O 0.849(2) -0.0914(8) 0.9747(11) 0.039(2) Uani 0.673(5) 1 d P A 1
C30 C 0.7381(7) -0.1326(2) 1.1252(5) 0.0441(15) Uani 0.673(5) 1 d P A 1
F1 F 0.7841(7) -0.0924(2) 1.1994(5) 0.0743(16) Uani 0.673(5) 1 d P A 1
F2 F 0.7290(8) -0.1783(3) 1.1851(6) 0.065(2) Uani 0.673(5) 1 d P A 1
F3 F 0.6148(16) -0.1184(6) 1.0721(12) 0.068(3) Uani 0.673(5) 1 d P A 1
S1' S 0.8643(3) -0.11847(16) 1.0911(4) 0.0392(14) Uani 0.327(5) 1 d PU A 2
O6' O 0.946(3) -0.1633(17) 1.098(4) 0.059(6) Uani 0.327(5) 1 d PU A 2
O7' O 0.8549(14) -0.0923(7) 1.1919(13) 0.067(3) Uani 0.327(5) 1 d PU A 2
O8' O 0.857(5) -0.0835(17) 1.003(2) 0.042(5) Uani 0.327(5) 1 d PU A 2
C30' C 0.7116(15) -0.1574(7) 1.0614(14) 0.063(4) Uani 0.327(5) 1 d PU A 2
F1' F 0.606(3) -0.1281(12) 1.043(2) 0.071(6) Uani 0.327(5) 1 d PU A 2
F2' F 0.707(2) -0.1898(9) 1.1443(14) 0.096(6) Uani 0.327(5) 1 d PU A 2
F3' F 0.7013(13) -0.1858(4) 0.9683(10) 0.084(4) Uani 0.327(5) 1 d PU A 2
C200 C 0.2506(8) 0.1057(5) 0.5349(8) 0.128(3) Uani 1 1 d U . .
C201 C 0.1652(7) 0.1497(4) 0.5451(6) 0.128(3) Uani 1 1 d U . .
H20C H 0.2145 0.1832 0.5522 0.191 Uiso 1 1 calc R . .
H20D H 0.1310 0.1444 0.6110 0.191 Uiso 1 1 calc R . .
H20B H 0.0923 0.1512 0.4789 0.191 Uiso 1 1 calc R . .
N200 N 0.3144(8) 0.0713(4) 0.5216(11) 0.198(4) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C24 Re1 C22 87.14(14) . . ?
C24 Re1 C23 90.03(13) . . ?
C22 Re1 C23 88.60(13) . . ?
C24 Re1 N1 170.95(11) . . ?
C22 Re1 N1 96.25(12) . . ?
C23 Re1 N1 98.43(11) . . ?
C24 Re1 N2 101.51(11) . . ?
C22 Re1 N2 171.27(12) . . ?
C23 Re1 N2 92.53(11) . . ?
N1 Re1 N2 75.02(9) . . ?
C24 Re1 N3 88.48(11) . . ?
C22 Re1 N3 95.22(11) . . ?
C23 Re1 N3 175.82(11) . . ?
N1 Re1 N3 82.87(9) . . ?
N2 Re1 N3 83.95(9) . . ?
O2 Cu1 O2 180.0 3_757 . ?
O2 Cu1 O1 92.00(8) 3_757 3_757 ?
O2 Cu1 O1 88.00(8) . 3_757 ?
O2 Cu1 O1 88.00(8) 3_757 . ?
O2 Cu1 O1 92.00(8) . . ?
O1 Cu1 O1 180.00(13) 3_757 . ?
C2 O1 Cu1 126.51(19) . . ?
C4 O2 Cu1 126.48(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.9(3) . . ?
O1 C2 C1 114.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 C6 117.8(3) . . ?
C2 C3 C6 119.1(3) . . ?
O2 C4 C3 125.3(3) . . ?
O2 C4 C5 114.7(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C7 116.5(3) . . ?
C10 C6 C3 123.7(3) . . ?
C7 C6 C3 119.7(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
N3 C8 C7 123.1(3) . . ?
N3 C8 H8A 118.5 . . ?
C7 C8 H8A 118.5 . . ?
C8 N3 C9 116.7(3) . . ?
C8 N3 Re1 119.8(2) . . ?
C9 N3 Re1 123.3(2) . . ?
N3 C9 C10 123.1(3) . . ?
N3 C9 H10A 118.5 . . ?
C10 C9 H10A 118.5 . . ?
C6 C10 C9 120.4(3) . . ?
C6 C10 H11A 119.8 . . ?
C9 C10 H11A 119.8 . . ?
C12 N1 C16 118.6(3) . . ?
C12 N1 Re1 124.3(2) . . ?
C16 N1 Re1 116.31(19) . . ?
C21 N2 C17 118.6(3) . . ?
C21 N2 Re1 125.0(2) . . ?
C17 N2 Re1 116.34(19) . . ?
N1 C12 C13 122.4(3) . . ?
N1 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
N1 C16 C15 121.2(3) . . ?
N1 C16 C17 115.3(3) . . ?
C15 C16 C17 123.5(3) . . ?
N2 C17 C18 121.0(3) . . ?
N2 C17 C16 115.7(3) . . ?
C18 C17 C16 123.2(3) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
N2 C21 C20 122.7(3) . . ?
N2 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
O3 C22 Re1 177.3(3) . . ?
O4 C23 Re1 176.7(3) . . ?
O5 C24 Re1 176.0(3) . . ?
O6 S1 O8 112.0(5) . . ?
O6 S1 O7 117.4(7) . . ?
O8 S1 O7 113.4(9) . . ?
O6 S1 C30 103.9(3) . . ?
O8 S1 C30 104.4(8) . . ?
O7 S1 C30 104.0(7) . . ?
F3 C30 F1 106.0(7) . . ?
F3 C30 F2 107.2(9) . . ?
F1 C30 F2 107.9(6) . . ?
F3 C30 S1 113.6(7) . . ?
F1 C30 S1 111.0(5) . . ?
F2 C30 S1 110.9(5) . . ?
O8' S1' O6' 118(3) . . ?
O8' S1' O7' 113.2(15) . . ?
O6' S1' O7' 118.6(19) . . ?
O8' S1' C30' 107.3(18) . . ?
O6' S1' C30' 94.8(13) . . ?
O7' S1' C30' 100.1(9) . . ?
F1' C30' F2' 107(2) . . ?
F1' C30' F3' 105.1(17) . . ?
F2' C30' F3' 109.5(16) . . ?
F1' C30' S1' 113.9(17) . . ?
F2' C30' S1' 111.4(12) . . ?
F3' C30' S1' 109.8(13) . . ?
N200 C200 C201 176.6(13) . . ?
C200 C201 H20C 109.5 . . ?
C200 C201 H20D 109.5 . . ?
H20C C201 H20D 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20C C201 H20B 109.5 . . ?
H20D C201 H20B 109.5 . . ?
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
Re1 C24 1.915(3) . ?
Re1 C22 1.917(3) . ?
Re1 C23 1.927(3) . ?
Re1 N1 2.168(2) . ?
Re1 N2 2.170(2) . ?
Re1 N3 2.214(2) . ?
Cu1 O2 1.914(2) 3_757 ?
Cu1 O2 1.914(2) . ?
Cu1 O1 1.920(2) 3_757 ?
Cu1 O1 1.920(2) . ?
O1 C2 1.271(4) . ?
O2 C4 1.267(3) . ?
C1 C2 1.512(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.405(4) . ?
C3 C4 1.402(4) . ?
C3 C6 1.502(4) . ?
C4 C5 1.506(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C10 1.376(5) . ?
C6 C7 1.382(4) . ?
C7 C8 1.380(4) . ?
C7 H7A 0.9300 . ?
C8 N3 1.337(4) . ?
C8 H8A 0.9300 . ?
N3 C9 1.338(4) . ?
C9 C10 1.381(5) . ?
C9 H10A 0.9300 . ?
C10 H11A 0.9300 . ?
N1 C12 1.344(4) . ?
N1 C16 1.356(4) . ?
N2 C21 1.345(4) . ?
N2 C17 1.359(4) . ?
C12 C13 1.377(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.465(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.380(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
O3 C22 1.148(4) . ?
O4 C23 1.147(4) . ?
O5 C24 1.153(4) . ?
S1 O6 1.431(6) . ?
S1 O8 1.44(2) . ?
S1 O7 1.497(13) . ?
S1 C30 1.813(6) . ?
C30 F3 1.326(17) . ?
C30 F1 1.343(9) . ?
C30 F2 1.353(10) . ?
S1' O8' 1.36(4) . ?
S1' O6' 1.38(4) . ?
S1' O7' 1.407(17) . ?
S1' C30' 1.802(16) . ?
C30' F1' 1.28(3) . ?
C30' F2' 1.29(2) . ?
C30' F3' 1.31(2) . ?
C200 N200 1.106(11) . ?
C200 C201 1.417(12) . ?
C201 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 H20B 0.9600 . ?
