#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:32:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179484 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338163.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_4338163
loop_
_publ_author_name
'Brogden, David W.'
'Turov, Yevgeniya'
'Nippe, Michael'
'Li Manni, Giovanni'
'Hillard, Elizabeth A.'
'Clérac, Rodolphe'
'Gagliardi, Laura'
'Berry, John F.'
_publ_section_title
;
 Oxidative stretching of metal-metal bonds to their limits.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4777
_journal_page_last               4790
_journal_paper_doi               10.1021/ic5007204
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H32 Mo N12 W, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H32 F6 Mo N12 O6 S2 W'
_chemical_formula_weight         1258.71
_chemical_name_common            MoW(dpa)4(OTf)2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 120.937(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7812(9)
_cell_length_b                   12.7699(5)
_cell_length_c                   17.7974(7)
_cell_measurement_reflns_used    8948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.3624
_cell_measurement_theta_min      4.1935
_cell_volume                     4246.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60° ω and 0.6° φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30125
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.65
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    9.093
_exptl_absorpt_correction_T_max  0.7721
_exptl_absorpt_correction_T_min  0.4034
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0313
_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)+(0.0370P)²+18.3487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3027
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007204_si_001.cif
_cod_data_source_block           berry260
_cod_depositor_comments
'Adding full bibliography for 4338161--4338168.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_group
W1 W 0.5000 1.08004(3) 0.2500 0.01305(14) Uani 0.487(2) 2 d SP 1
W1A W 0.5000 0.86581(3) 0.2500 0.01367(14) Uani 0.513(2) 2 d SP 2
Mo1 Mo 0.5000 0.86581(3) 0.2500 0.01367(14) Uani 0.487(2) 2 d SP 1
Mo1A Mo 0.5000 1.08004(3) 0.2500 0.01305(14) Uani 0.513(2) 2 d SP 2
S1 S 0.34452(7) 0.45681(9) 0.21666(8) 0.0208(3) Uani 1 1 d . .
F1 F 0.36717(18) 0.4699(3) 0.3763(2) 0.0420(8) Uani 1 1 d . .
F2 F 0.26084(17) 0.5104(3) 0.2765(2) 0.0426(9) Uani 1 1 d . .
F3 F 0.34750(19) 0.6179(2) 0.3107(2) 0.0367(8) Uani 1 1 d . .
O1 O 0.3110(2) 0.3559(3) 0.2019(3) 0.0341(9) Uani 1 1 d . .
O2 O 0.4210(2) 0.4544(3) 0.2600(3) 0.0412(11) Uani 1 1 d . .
O3 O 0.3094(2) 0.5271(3) 0.1436(2) 0.0317(9) Uani 1 1 d . .
N1 N 0.4418(2) 1.0803(3) 0.3169(2) 0.0135(8) Uani 1 1 d . .
N2 N 0.4763(2) 0.9089(3) 0.3493(2) 0.0116(8) Uani 1 1 d . .
N3 N 0.5008(2) 0.7462(3) 0.3384(2) 0.0138(8) Uani 1 1 d . .
N4 N 0.38690(19) 0.8628(3) 0.1632(2) 0.0123(8) Uani 1 1 d . .
N5 N 0.40016(19) 1.0339(3) 0.1368(2) 0.0113(7) Uani 1 1 d . .
N6 N 0.4324(2) 1.1978(3) 0.1520(2) 0.0127(8) Uani 1 1 d . .
C1 C 0.4018(2) 1.1642(3) 0.3139(3) 0.0143(9) Uani 1 1 d . .
H1 H 0.4020 1.2253 0.2835 0.017 Uiso 1 1 calc R .
C2 C 0.3616(3) 1.1645(4) 0.3525(3) 0.0189(10) Uani 1 1 d . .
H2 H 0.3342 1.2241 0.3490 0.023 Uiso 1 1 calc R .
C3 C 0.3621(3) 1.0739(4) 0.3978(3) 0.0173(10) Uani 1 1 d . .
H3 H 0.3350 1.0720 0.4259 0.021 Uiso 1 1 calc R .
C4 C 0.4012(2) 0.9891(4) 0.4013(3) 0.0165(10) Uani 1 1 d . .
H4 H 0.4020 0.9283 0.4326 0.020 Uiso 1 1 calc R .
C5 C 0.4407(2) 0.9911(3) 0.3583(3) 0.0130(9) Uani 1 1 d . .
C6 C 0.4875(2) 0.8121(3) 0.3887(3) 0.0143(9) Uani 1 1 d . .
C7 C 0.4926(2) 0.7784(4) 0.4655(3) 0.0169(10) Uani 1 1 d . .
H7 H 0.4837 0.8245 0.5007 0.020 Uiso 1 1 calc R .
C8 C 0.5113(2) 0.6742(4) 0.4893(3) 0.0161(10) Uani 1 1 d . .
H8 H 0.5152 0.6483 0.5417 0.019 Uiso 1 1 calc R .
C9 C 0.5242(2) 0.6077(4) 0.4369(3) 0.0172(10) Uani 1 1 d . .
H9 H 0.5363 0.5364 0.4527 0.021 Uiso 1 1 calc R .
C10 C 0.5192(2) 0.6465(3) 0.3620(3) 0.0162(10) Uani 1 1 d . .
H10 H 0.5290 0.6021 0.3266 0.019 Uiso 1 1 calc R .
C11 C 0.3455(3) 0.7783(4) 0.1538(3) 0.0167(10) Uani 1 1 d . .
H11 H 0.3685 0.7162 0.1850 0.020 Uiso 1 1 calc R .
C12 C 0.2733(3) 0.7781(4) 0.1025(3) 0.0195(10) Uani 1 1 d . .
H12 H 0.2465 0.7172 0.0976 0.023 Uiso 1 1 calc R .
C13 C 0.2391(3) 0.8691(4) 0.0567(3) 0.0211(11) Uani 1 1 d . .
H13 H 0.1884 0.8710 0.0203 0.025 Uiso 1 1 calc R .
C14 C 0.2792(2) 0.9560(4) 0.0646(3) 0.0170(10) Uani 1 1 d . .
H14 H 0.2564 1.0183 0.0336 0.020 Uiso 1 1 calc R .
C15 C 0.3541(2) 0.9520(3) 0.1189(3) 0.0144(10) Uani 1 1 d . .
C16 C 0.3815(2) 1.1293(3) 0.0941(3) 0.0132(9) Uani 1 1 d . .
C17 C 0.3297(2) 1.1593(4) 0.0097(3) 0.0161(10) Uani 1 1 d . .
H17 H 0.2962 1.1103 -0.0309 0.019 Uiso 1 1 calc R .
C18 C 0.3286(3) 1.2630(4) -0.0128(3) 0.0197(11) Uani 1 1 d . .
H18 H 0.2933 1.2866 -0.0695 0.024 Uiso 1 1 calc R .
C19 C 0.3787(3) 1.3330(4) 0.0466(3) 0.0180(10) Uani 1 1 d . .
H19 H 0.3770 1.4046 0.0312 0.022 Uiso 1 1 calc R .
C20 C 0.4307(3) 1.2985(4) 0.1280(3) 0.0179(10) Uani 1 1 d . .
H20 H 0.4660 1.3461 0.1679 0.021 Uiso 1 1 calc R .
C21 C 0.3292(3) 0.5169(4) 0.2989(3) 0.0257(11) Uani 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
N1 W1 N1 179.8(2) 2_655 .
N1 W1 N5 85.35(14) 2_655 2_655
N1 W1 N5 94.71(14) . 2_655
N1 W1 N5 94.71(14) 2_655 .
N1 W1 N5 85.35(14) . .
N5 W1 N5 148.21(19) 2_655 .
N1 W1 N6 84.51(14) 2_655 .
N1 W1 N6 95.35(14) . .
N5 W1 N6 150.77(14) 2_655 .
N5 W1 N6 60.14(14) . .
N1 W1 N6 95.35(14) 2_655 2_655
N1 W1 N6 84.51(14) . 2_655
N5 W1 N6 60.14(14) 2_655 2_655
N5 W1 N6 150.77(14) . 2_655
N6 W1 N6 93.7(2) . 2_655
N4 W1A N4 177.95(19) 2_655 .
N4 W1A N2 85.64(14) 2_655 2_655
N4 W1A N2 94.88(14) . 2_655
N4 W1A N2 94.89(14) 2_655 .
N4 W1A N2 85.64(14) . .
N2 W1A N2 150.33(19) 2_655 .
N4 W1A N3 95.02(14) 2_655 2_655
N4 W1A N3 83.54(14) . 2_655
N2 W1A N3 60.29(14) 2_655 2_655
N2 W1A N3 148.57(14) . 2_655
N4 W1A N3 83.54(14) 2_655 .
N4 W1A N3 95.02(14) . .
N2 W1A N3 148.57(14) 2_655 .
N2 W1A N3 60.29(14) . .
N3 W1A N3 91.4(2) 2_655 .
O2 S1 O3 115.6(3) . .
O2 S1 O1 114.9(2) . .
O3 S1 O1 114.3(2) . .
O2 S1 C21 102.6(2) . .
O3 S1 C21 103.3(2) . .
O1 S1 C21 103.8(3) . .
C5 N1 C1 119.2(4) . .
C5 N1 W1 118.6(3) . .
C1 N1 W1 122.0(3) . .
C5 N2 C6 126.3(4) . .
C5 N2 W1A 133.3(3) . .
C6 N2 W1A 97.7(3) . .
C10 N3 C6 120.8(4) . .
C10 N3 W1A 141.4(3) . .
C6 N3 W1A 96.6(3) . .
C15 N4 C11 118.4(4) . .
C15 N4 W1A 118.1(3) . .
C11 N4 W1A 123.3(3) . .
C15 N5 C16 125.0(4) . .
C15 N5 W1 133.9(3) . .
C16 N5 W1 98.2(3) . .
C20 N6 C16 119.4(4) . .
C20 N6 W1 143.2(3) . .
C16 N6 W1 96.5(3) . .
C2 C1 N1 123.1(4) . .
C2 C1 H1 118.5 . .
N1 C1 H1 118.5 . .
C1 C2 C3 118.0(4) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C4 C3 C2 120.0(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.1(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N2 C5 N1 114.2(4) . .
N2 C5 C4 126.2(4) . .
N1 C5 C4 119.5(4) . .
N3 C6 N2 105.1(4) . .
N3 C6 C7 121.4(4) . .
N2 C6 C7 133.3(4) . .
C6 C7 C8 117.5(4) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 119.2(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
N3 C10 C9 120.7(4) . .
N3 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 N4 123.5(4) . .
C12 C11 H11 118.3 . .
N4 C11 H11 118.3 . .
C11 C12 C13 118.7(4) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C14 C13 C12 119.5(5) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 119.6(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N4 C15 N5 113.7(4) . .
N4 C15 C14 120.4(4) . .
N5 C15 C14 125.8(4) . .
N6 C16 N5 104.7(4) . .
N6 C16 C17 122.0(4) . .
N5 C16 C17 133.0(4) . .
C18 C17 C16 117.4(4) . .
C18 C17 H17 121.3 . .
C16 C17 H17 121.3 . .
C17 C18 C19 120.5(5) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 119.8(4) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N6 C20 C19 120.8(4) . .
N6 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
F1 C21 F2 106.6(4) . .
F1 C21 F3 107.2(4) . .
F2 C21 F3 107.8(4) . .
F1 C21 S1 111.5(4) . .
F2 C21 S1 111.8(4) . .
F3 C21 S1 111.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N1 2.138(3) 2_655
W1 N1 2.138(3) .
W1 N5 2.152(4) 2_655
W1 N5 2.152(4) .
W1 N6 2.198(4) .
W1 N6 2.198(4) 2_655
W1A N4 2.132(4) 2_655
W1A N4 2.132(4) .
W1A N2 2.151(3) 2_655
W1A N2 2.151(3) .
W1A N3 2.186(4) 2_655
W1A N3 2.186(4) .
S1 O2 1.432(4) .
S1 O3 1.435(4) .
S1 O1 1.437(4) .
S1 C21 1.829(5) .
F1 C21 1.330(6) .
F2 C21 1.331(6) .
F3 C21 1.334(6) .
N1 C5 1.364(6) .
N1 C1 1.364(6) .
N2 C5 1.363(6) .
N2 C6 1.379(6) .
N3 C10 1.336(6) .
N3 C6 1.364(6) .
N4 C15 1.360(6) .
N4 C11 1.361(6) .
N5 C15 1.368(6) .
N5 C16 1.381(6) .
N6 C20 1.350(6) .
N6 C16 1.371(6) .
C1 C2 1.362(6) .
C1 H1 0.9500 .
C2 C3 1.408(7) .
C2 H2 0.9500 .
C3 C4 1.360(6) .
C3 H3 0.9500 .
C4 C5 1.416(6) .
C4 H4 0.9500 .
C6 C7 1.383(7) .
C7 C8 1.392(6) .
C7 H7 0.9500 .
C8 C9 1.393(7) .
C8 H8 0.9500 .
C9 C10 1.373(7) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.352(7) .
C11 H11 0.9500 .
C12 C13 1.395(7) .
C12 H12 0.9500 .
C13 C14 1.374(7) .
C13 H13 0.9500 .
C14 C15 1.407(6) .
C14 H14 0.9500 .
C16 C17 1.391(7) .
C17 C18 1.382(6) .
C17 H17 0.9500 .
C18 C19 1.386(7) .
C18 H18 0.9500 .
C19 C20 1.374(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
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
N1 W1 N1 C5 -162.2(5) 2_655
N5 W1 N1 C5 -56.4(3) 2_655
N5 W1 N1 C5 91.7(3) .
N6 W1 N1 C5 151.1(3) .
N6 W1 N1 C5 -115.7(3) 2_655
N1 W1 N1 C1 22.5(4) 2_655
N5 W1 N1 C1 128.4(4) 2_655
N5 W1 N1 C1 -83.5(4) .
N6 W1 N1 C1 -24.1(4) .
N6 W1 N1 C1 69.0(4) 2_655
N4 W1A N2 C5 122.1(4) 2_655
N4 W1A N2 C5 -59.9(4) .
N2 W1A N2 C5 32.4(4) 2_655
N3 W1A N2 C5 -129.9(4) 2_655
N3 W1A N2 C5 -158.2(5) .
N4 W1A N2 C6 -76.4(3) 2_655
N4 W1A N2 C6 101.6(3) .
N2 W1A N2 C6 -166.2(3) 2_655
N3 W1A N2 C6 31.5(4) 2_655
N3 W1A N2 C6 3.3(3) .
N4 W1A N3 C10 -70.6(5) 2_655
N4 W1A N3 C10 107.9(5) .
N2 W1A N3 C10 0.0(7) 2_655
N2 W1A N3 C10 -170.0(6) .
N3 W1A N3 C10 24.3(4) 2_655
N4 W1A N3 C6 96.1(3) 2_655
N4 W1A N3 C6 -85.4(3) .
N2 W1A N3 C6 166.7(3) 2_655
N2 W1A N3 C6 -3.3(3) .
N3 W1A N3 C6 -169.0(3) 2_655
N4 W1A N4 C15 -163.6(3) 2_655
N2 W1A N4 C15 -58.9(3) 2_655
N2 W1A N4 C15 91.4(3) .
N3 W1A N4 C15 -118.2(3) 2_655
N3 W1A N4 C15 151.0(3) .
N4 W1A N4 C11 20.4(3) 2_655
N2 W1A N4 C11 125.1(3) 2_655
N2 W1A N4 C11 -84.6(4) .
N3 W1A N4 C11 65.8(3) 2_655
N3 W1A N4 C11 -25.0(4) .
N1 W1 N5 C15 122.8(4) 2_655
N1 W1 N5 C15 -57.4(4) .
N5 W1 N5 C15 34.0(4) 2_655
N6 W1 N5 C15 -156.3(4) .
N6 W1 N5 C15 -127.4(4) 2_655
N1 W1 N5 C16 -76.6(3) 2_655
N1 W1 N5 C16 103.2(3) .
N5 W1 N5 C16 -165.4(3) 2_655
N6 W1 N5 C16 4.3(2) .
N6 W1 N5 C16 33.2(4) 2_655
N1 W1 N6 C20 -73.0(5) 2_655
N1 W1 N6 C20 106.8(5) .
N5 W1 N6 C20 -2.8(7) 2_655
N5 W1 N6 C20 -171.7(5) .
N6 W1 N6 C20 22.0(4) 2_655
N1 W1 N6 C16 94.3(3) 2_655
N1 W1 N6 C16 -85.8(3) .
N5 W1 N6 C16 164.5(3) 2_655
N5 W1 N6 C16 -4.3(2) .
N6 W1 N6 C16 -170.6(3) 2_655
C5 N1 C1 C2 1.6(7) .
W1 N1 C1 C2 176.8(4) .
N1 C1 C2 C3 0.4(7) .
C1 C2 C3 C4 -0.7(7) .
C2 C3 C4 C5 -0.9(7) .
C6 N2 C5 N1 175.6(4) .
W1A N2 C5 N1 -27.4(6) .
C6 N2 C5 C4 -8.1(7) .
W1A N2 C5 C4 148.9(4) .
C1 N1 C5 N2 173.4(4) .
W1 N1 C5 N2 -2.0(5) .
C1 N1 C5 C4 -3.2(7) .
W1 N1 C5 C4 -178.6(3) .
C3 C4 C5 N2 -173.2(5) .
C3 C4 C5 N1 2.9(7) .
C10 N3 C6 N2 175.0(4) .
W1A N3 C6 N2 4.6(4) .
C10 N3 C6 C7 0.0(7) .
W1A N3 C6 C7 -170.4(4) .
C5 N2 C6 N3 158.6(4) .
W1A N2 C6 N3 -4.7(4) .
C5 N2 C6 C7 -27.3(8) .
W1A N2 C6 C7 169.4(5) .
N3 C6 C7 C8 -0.5(7) .
N2 C6 C7 C8 -173.9(5) .
C6 C7 C8 C9 0.1(7) .
C7 C8 C9 C10 0.9(7) .
C6 N3 C10 C9 1.0(7) .
W1A N3 C10 C9 165.6(4) .
C8 C9 C10 N3 -1.4(7) .
C15 N4 C11 C12 0.3(7) .
W1A N4 C11 C12 176.3(4) .
N4 C11 C12 C13 -0.2(7) .
C11 C12 C13 C14 0.2(7) .
C12 C13 C14 C15 -0.2(7) .
C11 N4 C15 N5 176.5(4) .
W1A N4 C15 N5 0.3(5) .
C11 N4 C15 C14 -0.3(6) .
W1A N4 C15 C14 -176.5(3) .
C16 N5 C15 N4 173.2(4) .
W1 N5 C15 N4 -30.5(6) .
C16 N5 C15 C14 -10.2(7) .
W1 N5 C15 C14 146.1(4) .
C13 C14 C15 N4 0.2(7) .
C13 C14 C15 N5 -176.1(4) .
C20 N6 C16 N5 177.4(4) .
W1 N6 C16 N5 6.0(3) .
C20 N6 C16 C17 2.6(6) .
W1 N6 C16 C17 -168.8(4) .
C15 N5 C16 N6 156.8(4) .
W1 N5 C16 N6 -6.2(3) .
C15 N5 C16 C17 -29.2(7) .
W1 N5 C16 C17 167.8(4) .
N6 C16 C17 C18 -3.3(6) .
N5 C16 C17 C18 -176.4(4) .
C16 C17 C18 C19 1.3(7) .
C17 C18 C19 C20 1.4(7) .
C16 N6 C20 C19 0.2(6) .
W1 N6 C20 C19 165.8(4) .
C18 C19 C20 N6 -2.2(7) .
O2 S1 C21 F1 -50.3(4) .
O3 S1 C21 F1 -170.8(4) .
O1 S1 C21 F1 69.6(4) .
O2 S1 C21 F2 -169.6(4) .
O3 S1 C21 F2 69.9(4) .
O1 S1 C21 F2 -49.7(4) .
O2 S1 C21 F3 69.6(4) .
O3 S1 C21 F3 -50.9(4) .
O1 S1 C21 F3 -170.5(3) .
