#------------------------------------------------------------------------------
#$Date: 2016-06-27 17:21:59 +0300 (Mon, 27 Jun 2016) $
#$Revision: 183990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119049.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_7119049
loop_
_publ_author_name
'Dominik A. Imbrich'
'Wolfgang Frey'
'Stefan Naumann'
'Michael R. Buchmeiser'
_publ_section_title
;
 Application of imidazolinium salts and N-heterocyclic olefins for the
 synthesis of anionic and neutral tungsten imido alkylidene complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6099
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H57 F6 N5 O6 S2 W, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H58 Cl F6 N5 O6 S2 W'
_chemical_formula_weight         1108.34
_chemical_name_systematic
; 
complex 6 
;
_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
_audit_update_record
;
2016-03-01 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.305(3)
_cell_angle_beta                 97.459(2)
_cell_angle_gamma                100.855(3)
_cell_formula_units_Z            4
_cell_length_a                   11.7112(7)
_cell_length_b                   20.3641(13)
_cell_length_c                   21.9201(14)
_cell_measurement_reflns_used    23584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      1.61
_cell_volume                     4913.7(5)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            107760
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.6740
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         29954
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+2.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                23584
_reflns_number_total             29954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02483a2.cif
_cod_data_source_block           buch158
_cod_original_cell_volume        4913.6(5)
_cod_original_formula_sum        'C40.50 H58 Cl F6 N5 O6 S2 W'
_cod_database_code               7119049
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
W1A W 0.628320(7) 0.208901(5) 0.820010(4) 0.01249(2) Uani 1 1 d . . .
S1A S 0.89853(5) 0.32538(3) 0.83387(3) 0.01631(11) Uani 1 1 d . . .
F1A F 1.05911(13) 0.29947(9) 0.91499(8) 0.0318(4) Uani 1 1 d . . .
O1A O 0.82371(13) 0.25928(8) 0.83584(8) 0.0162(3) Uani 1 1 d . . .
C1A C 0.6674(2) 0.15717(13) 0.72386(11) 0.0184(5) Uani 1 1 d . . .
H1A1 H 0.659(2) 0.1095(14) 0.7241(12) 0.017(7) Uiso 1 1 d . . .
H1A2 H 0.605(2) 0.1590(14) 0.6935(14) 0.025(7) Uiso 1 1 d . . .
N1A N 0.78900(18) 0.22114(11) 0.66082(10) 0.0206(4) Uani 1 1 d . . .
S2A S 0.67706(5) 0.05923(3) 0.86350(3) 0.01983(12) Uani 1 1 d . . .
F2A F 1.12887(13) 0.36532(9) 0.85839(9) 0.0337(4) Uani 1 1 d . . .
O2A O 0.89859(15) 0.33520(10) 0.77113(8) 0.0242(4) Uani 1 1 d . . .
N2A N 0.87304(18) 0.15414(11) 0.70476(10) 0.0202(4) Uani 1 1 d . . .
C2A C 0.7732(2) 0.17778(13) 0.69860(11) 0.0183(5) Uani 1 1 d . . .
F3A F 1.06469(14) 0.25607(9) 0.81668(8) 0.0357(4) Uani 1 1 d . . .
O3A O 0.89094(15) 0.38368(9) 0.88286(8) 0.0228(4) Uani 1 1 d . . .
N3A N 0.76063(19) 0.36359(10) 0.98586(9) 0.0202(4) Uani 1 1 d . . .
C3A C 0.8998(2) 0.22546(14) 0.64307(12) 0.0243(5) Uani 1 1 d . . .
O4A O 0.72498(14) 0.12155(8) 0.84417(8) 0.0172(3) Uani 1 1 d . . .
F4A F 0.78136(19) -0.03571(9) 0.89098(9) 0.0439(5) Uani 1 1 d . . .
N4A N 0.86612(17) 0.28943(11) 0.99369(9) 0.0183(4) Uani 1 1 d . . .
C4A C 0.9515(2) 0.18275(14) 0.67008(12) 0.0230(5) Uani 1 1 d . . .
N5A N 0.48527(16) 0.15858(10) 0.81047(9) 0.0151(4) Uani 1 1 d . . .
O5A O 0.66170(16) 0.07249(10) 0.92882(9) 0.0263(4) Uani 1 1 d . . .
F5A F 0.90242(15) 0.06033(10) 0.89562(10) 0.0436(5) Uani 1 1 d . . .
F6A F 0.8184(2) -0.00938(10) 0.80449(9) 0.0508(6) Uani 1 1 d . . .
O6A O 0.5846(2) 0.01010(11) 0.81714(11) 0.0446(6) Uani 1 1 d . . .
C5A C 0.7068(2) 0.26237(15) 0.64475(13) 0.0279(6) Uani 1 1 d . . .
H5A1 H 0.6312 0.2462 0.6572 0.042 Uiso 1 1 calc R . .
H5A2 H 0.6943 0.2576 0.5987 0.042 Uiso 1 1 calc R . .
H5A3 H 0.7394 0.3111 0.6675 0.042 Uiso 1 1 calc R . .
C6A C 0.8920(2) 0.10301(15) 0.73916(14) 0.0294(6) Uani 1 1 d . . .
H6A1 H 0.8822 0.1196 0.7834 0.044 Uiso 1 1 calc R . .
H6A2 H 0.9722 0.0957 0.7385 0.044 Uiso 1 1 calc R . .
H6A3 H 0.8344 0.0592 0.7188 0.044 Uiso 1 1 calc R . .
C7A C 0.9420(3) 0.27163(16) 0.60320(14) 0.0321(6) Uani 1 1 d . . .
H7A1 H 1.0210 0.2668 0.5957 0.048 Uiso 1 1 calc R . .
H7A2 H 0.9453 0.3198 0.6253 0.048 Uiso 1 1 calc R . .
H7A3 H 0.8874 0.2588 0.5623 0.048 Uiso 1 1 calc R . .
C8A C 1.0688(2) 0.16493(17) 0.66685(14) 0.0338(7) Uani 1 1 d . . .
H8A1 H 1.0572 0.1157 0.6452 0.051 Uiso 1 1 calc R . .
H8A2 H 1.1135 0.1742 0.7101 0.051 Uiso 1 1 calc R . .
H8A3 H 1.1129 0.1931 0.6431 0.051 Uiso 1 1 calc R . .
C9A C 0.6630(2) 0.24117(13) 0.92801(11) 0.0178(5) Uani 1 1 d . . .
H9A1 H 0.592(2) 0.2555(14) 0.9392(13) 0.023(7) Uiso 1 1 d . . .
H9A2 H 0.669(3) 0.2006(17) 0.9424(16) 0.042(9) Uiso 1 1 d . . .
C10A C 0.7615(2) 0.29622(12) 0.96686(10) 0.0157(4) Uani 1 1 d . . .
C11A C 0.8671(2) 0.40005(14) 1.02561(12) 0.0266(6) Uani 1 1 d . . .
C12A C 0.9326(2) 0.35357(15) 1.03086(12) 0.0252(6) Uani 1 1 d . . .
C13A C 0.6620(3) 0.39247(15) 0.96685(14) 0.0363(7) Uani 1 1 d . . .
H13A H 0.6183 0.3643 0.9249 0.054 Uiso 1 1 calc R . .
H13B H 0.6916 0.4400 0.9645 0.054 Uiso 1 1 calc R . .
H13C H 0.6095 0.3927 0.9982 0.054 Uiso 1 1 calc R . .
C14A C 0.8986(2) 0.22257(14) 0.98805(13) 0.0257(6) Uani 1 1 d . . .
H14A H 0.8518 0.1959 1.0119 0.039 Uiso 1 1 calc R . .
H14B H 0.9828 0.2302 1.0054 0.039 Uiso 1 1 calc R . .
H14C H 0.8828 0.1968 0.9430 0.039 Uiso 1 1 calc R . .
C15A C 0.8907(3) 0.47609(15) 1.05466(16) 0.0472(9) Uani 1 1 d . . .
H15A H 0.9665 0.4912 1.0844 0.071 Uiso 1 1 calc R . .
H15B H 0.8273 0.4866 1.0777 0.071 Uiso 1 1 calc R . .
H15C H 0.8939 0.5005 1.0210 0.071 Uiso 1 1 calc R . .
C16A C 1.0527(2) 0.36235(19) 1.06819(14) 0.0406(8) Uani 1 1 d . . .
H16A H 1.0818 0.4107 1.0931 0.061 Uiso 1 1 calc R . .
H16B H 1.1066 0.3501 1.0390 0.061 Uiso 1 1 calc R . .
H16C H 1.0487 0.3320 1.0970 0.061 Uiso 1 1 calc R . .
C17A C 0.3716(2) 0.11596(12) 0.80240(11) 0.0165(5) Uani 1 1 d . . .
C18A C 0.3196(2) 0.06992(12) 0.74182(12) 0.0190(5) Uani 1 1 d . . .
C19A C 0.2092(2) 0.02635(13) 0.73544(13) 0.0228(5) Uani 1 1 d . . .
H19A H 0.1743 -0.0055 0.6954 0.027 Uiso 1 1 calc R . .
C20A C 0.1495(2) 0.02835(14) 0.78573(13) 0.0238(5) Uani 1 1 d . . .
H20A H 0.0748 -0.0022 0.7805 0.029 Uiso 1 1 calc R . .
C21A C 0.1992(2) 0.07515(14) 0.84396(13) 0.0231(5) Uani 1 1 d . . .
H21A H 0.1568 0.0768 0.8782 0.028 Uiso 1 1 calc R . .
C22A C 0.3091(2) 0.11976(13) 0.85383(12) 0.0194(5) Uani 1 1 d . . .
C23A C 0.3805(2) 0.06765(13) 0.68456(11) 0.0208(5) Uani 1 1 d . . .
H23A H 0.4527 0.1063 0.6979 0.025 Uiso 1 1 calc R . .
C24A C 0.4221(3) 0.00075(16) 0.66545(14) 0.0353(7) Uani 1 1 d . . .
H24A H 0.4712 -0.0056 0.7025 0.053 Uiso 1 1 calc R . .
H24B H 0.4687 0.0030 0.6316 0.053 Uiso 1 1 calc R . .
H24C H 0.3534 -0.0384 0.6499 0.053 Uiso 1 1 calc R . .
C25A C 0.3046(3) 0.07990(17) 0.62778(14) 0.0330(7) Uani 1 1 d . . .
H25A H 0.2311 0.0440 0.6144 0.049 Uiso 1 1 calc R . .
H25B H 0.3481 0.0780 0.5923 0.049 Uiso 1 1 calc R . .
H25C H 0.2859 0.1255 0.6402 0.049 Uiso 1 1 calc R . .
C26A C 0.3600(2) 0.17132(14) 0.91798(12) 0.0233(5) Uani 1 1 d . . .
H26A H 0.4257 0.2068 0.9115 0.028 Uiso 1 1 calc R . .
C27A C 0.4127(3) 0.13677(16) 0.96620(13) 0.0318(6) Uani 1 1 d . . .
H27A H 0.3497 0.1033 0.9753 0.048 Uiso 1 1 calc R . .
H27B H 0.4514 0.1721 1.0057 0.048 Uiso 1 1 calc R . .
H27C H 0.4710 0.1128 0.9486 0.048 Uiso 1 1 calc R . .
C28A C 0.2688(3) 0.20957(18) 0.94468(15) 0.0397(8) Uani 1 1 d . . .
H28A H 0.2287 0.2266 0.9114 0.060 Uiso 1 1 calc R . .
H28B H 0.3089 0.2488 0.9810 0.060 Uiso 1 1 calc R . .
H28C H 0.2105 0.1778 0.9587 0.060 Uiso 1 1 calc R . .
C29A C 0.5898(2) 0.29085(13) 0.80204(11) 0.0186(5) Uani 1 1 d . . .
H29A H 0.6610 0.3236 0.8048 0.022 Uiso 1 1 calc R . .
C30A C 0.4848(2) 0.32207(13) 0.78479(13) 0.0236(6) Uani 1 1 d . . .
C31A C 0.3689(3) 0.27911(17) 0.7936(2) 0.0653(14) Uani 1 1 d . . .
H31A H 0.3566 0.2313 0.7679 0.098 Uiso 1 1 calc R . .
H31B H 0.3030 0.2989 0.7799 0.098 Uiso 1 1 calc R . .
H31C H 0.3728 0.2796 0.8386 0.098 Uiso 1 1 calc R . .
C32A C 0.4725(3) 0.3233(2) 0.71431(15) 0.0563(12) Uani 1 1 d . . .
H32A H 0.5474 0.3479 0.7068 0.084 Uiso 1 1 calc R . .
H32B H 0.4099 0.3470 0.7041 0.084 Uiso 1 1 calc R . .
H32C H 0.4521 0.2757 0.6872 0.084 Uiso 1 1 calc R . .
C33A C 0.5103(2) 0.39743(13) 0.82465(12) 0.0201(5) Uani 1 1 d . . .
C34A C 0.6091(3) 0.44494(15) 0.82003(17) 0.0372(8) Uani 1 1 d . . .
H34A H 0.6600 0.4311 0.7916 0.045 Uiso 1 1 calc R . .
C35A C 0.6330(3) 0.5134(2) 0.8578(2) 0.0639(12) Uani 1 1 d U . .
H35A H 0.6997 0.5465 0.8549 0.077 Uiso 1 1 calc R . .
C36A C 0.5569(5) 0.5324(2) 0.8999(2) 0.0789(15) Uani 1 1 d U . .
H36A H 0.5729 0.5786 0.9258 0.095 Uiso 1 1 calc R . .
C37A C 0.4632(4) 0.4868(2) 0.9041(2) 0.0687(13) Uani 1 1 d U . .
H37A H 0.4126 0.5004 0.9328 0.082 Uiso 1 1 calc R . .
C38A C 0.4394(3) 0.42044(19) 0.86716(15) 0.0442(9) Uani 1 1 d . . .
H38A H 0.3716 0.3886 0.8707 0.053 Uiso 1 1 calc R . .
C39A C 1.0453(2) 0.31047(14) 0.85720(12) 0.0208(5) Uani 1 1 d . . .
C40A C 0.8020(3) 0.01711(15) 0.86334(14) 0.0324(7) Uani 1 1 d . . .
W1B W -0.048024(7) 0.282129(4) 0.329830(4) 0.01164(2) Uani 1 1 d . . .
S1B S -0.16374(5) 0.30247(3) 0.18205(3) 0.01546(11) Uani 1 1 d . . .
O1B O -0.17398(14) 0.28535(8) 0.24337(7) 0.0163(3) Uani 1 1 d . . .
F1B F -0.37640(13) 0.22320(8) 0.13482(8) 0.0333(4) Uani 1 1 d . . .
N1B N -0.27185(17) 0.41833(10) 0.31989(10) 0.0166(4) Uani 1 1 d . . .
C1B C -0.0945(2) 0.38489(13) 0.37071(12) 0.0169(5) Uani 1 1 d . . .
H1B1 H -0.137(2) 0.3755(15) 0.4016(14) 0.025(8) Uiso 1 1 d . . .
H1B2 H -0.020(2) 0.4139(14) 0.3933(13) 0.018(7) Uiso 1 1 d . . .
S2B S -0.26773(5) 0.22648(4) 0.41374(3) 0.02361(13) Uani 1 1 d . . .
O2B O -0.12020(15) 0.25328(9) 0.13861(8) 0.0215(4) Uani 1 1 d . . .
F2B F -0.37561(14) 0.32718(9) 0.18479(8) 0.0337(4) Uani 1 1 d . . .
C2B C -0.1548(2) 0.42318(12) 0.33317(11) 0.0151(4) Uani 1 1 d . . .
N2B N -0.10296(17) 0.47303(10) 0.30845(9) 0.0167(4) Uani 1 1 d . . .
N3B N -0.26005(17) 0.11646(10) 0.18597(9) 0.0173(4) Uani 1 1 d . . .
O3B O -0.11517(16) 0.37415(9) 0.18838(8) 0.0221(4) Uani 1 1 d . . .
F3B F -0.32841(15) 0.30679(10) 0.09171(8) 0.0409(4) Uani 1 1 d . . .
C3B C -0.2950(2) 0.46654(13) 0.28652(12) 0.0193(5) Uani 1 1 d . . .
O4B O -0.24140(14) 0.24524(9) 0.35596(8) 0.0175(3) Uani 1 1 d . . .
F4B F -0.47659(13) 0.25332(8) 0.39110(8) 0.0319(4) Uani 1 1 d . . .
N4B N -0.08378(17) 0.12112(10) 0.16623(9) 0.0168(4) Uani 1 1 d . . .
C4B C -0.1891(2) 0.50041(13) 0.27882(12) 0.0193(5) Uani 1 1 d . . .
N5B N 0.02794(16) 0.27486(10) 0.40126(9) 0.0146(4) Uani 1 1 d . . .
F5B F -0.47005(14) 0.15063(9) 0.34307(10) 0.0428(5) Uani 1 1 d . . .
O5B O -0.24481(17) 0.28456(13) 0.46888(9) 0.0402(6) Uani 1 1 d . . .
O6B O -0.23022(17) 0.16608(12) 0.42293(12) 0.0440(6) Uani 1 1 d . . .
F6B F -0.46901(16) 0.17737(13) 0.44357(11) 0.0597(6) Uani 1 1 d . . .
C5B C -0.3615(2) 0.37093(14) 0.33907(14) 0.0251(6) Uani 1 1 d . . .
H5B1 H -0.3793 0.3252 0.3086 0.038 Uiso 1 1 calc R . .
H5B2 H -0.4336 0.3888 0.3398 0.038 Uiso 1 1 calc R . .
H5B3 H -0.3319 0.3670 0.3817 0.038 Uiso 1 1 calc R . .
C6B C 0.0226(2) 0.49206(14) 0.30838(13) 0.0235(5) Uani 1 1 d . . .
H6B1 H 0.0655 0.5110 0.3524 0.035 Uiso 1 1 calc R . .
H6B2 H 0.0377 0.5271 0.2846 0.035 Uiso 1 1 calc R . .
H6B3 H 0.0496 0.4510 0.2882 0.035 Uiso 1 1 calc R . .
C7B C -0.4166(2) 0.47415(15) 0.26642(15) 0.0297(6) Uani 1 1 d . . .
H7B1 H -0.4145 0.5071 0.2401 0.045 Uiso 1 1 calc R . .
H7B2 H -0.4498 0.4913 0.3042 0.045 Uiso 1 1 calc R . .
H7B3 H -0.4660 0.4291 0.2417 0.045 Uiso 1 1 calc R . .
C8B C -0.1589(3) 0.55496(15) 0.24490(14) 0.0310(6) Uani 1 1 d . . .
H8B1 H -0.2317 0.5652 0.2258 0.046 Uiso 1 1 calc R . .
H8B2 H -0.1153 0.5386 0.2114 0.046 Uiso 1 1 calc R . .
H8B3 H -0.1097 0.5971 0.2752 0.046 Uiso 1 1 calc R . .
C9B C -0.0965(2) 0.16759(12) 0.28048(11) 0.0159(4) Uani 1 1 d . . .
H9B1 H -0.025(2) 0.1529(14) 0.2893(13) 0.023(7) Uiso 1 1 d . . .
H9B2 H -0.148(3) 0.1504(16) 0.3046(15) 0.034(9) Uiso 1 1 d . . .
C10B C -0.1448(2) 0.13756(12) 0.21280(11) 0.0154(4) Uani 1 1 d . . .
C11B C -0.2721(2) 0.08551(12) 0.12098(11) 0.0192(5) Uani 1 1 d . . .
C12B C -0.1614(2) 0.08864(12) 0.10866(11) 0.0192(5) Uani 1 1 d . . .
C13B C -0.3565(2) 0.12122(14) 0.22140(12) 0.0236(5) Uani 1 1 d . . .
H13D H -0.3487 0.0964 0.2546 0.035 Uiso 1 1 calc R . .
H13E H -0.4322 0.1004 0.1923 0.035 Uiso 1 1 calc R . .
H13F H -0.3534 0.1700 0.2412 0.035 Uiso 1 1 calc R . .
C14B C 0.0440(2) 0.13938(14) 0.17441(13) 0.0253(6) Uani 1 1 d . . .
H14D H 0.0713 0.1899 0.1862 0.038 Uiso 1 1 calc R . .
H14E H 0.0686 0.1197 0.1344 0.038 Uiso 1 1 calc R . .
H14F H 0.0784 0.1209 0.2082 0.038 Uiso 1 1 calc R . .
C15B C -0.3891(2) 0.05684(14) 0.07820(12) 0.0273(6) Uani 1 1 d . . .
H15D H -0.3776 0.0386 0.0346 0.041 Uiso 1 1 calc R . .
H15E H -0.4327 0.0936 0.0792 0.041 Uiso 1 1 calc R . .
H15F H -0.4341 0.0195 0.0926 0.041 Uiso 1 1 calc R . .
C16B C -0.1191(3) 0.06236(14) 0.04838(12) 0.0275(6) Uani 1 1 d . . .
H16D H -0.1865 0.0455 0.0129 0.041 Uiso 1 1 calc R . .
H16E H -0.0806 0.0244 0.0524 0.041 Uiso 1 1 calc R . .
H16F H -0.0624 0.0999 0.0402 0.041 Uiso 1 1 calc R . .
C17B C 0.0958(2) 0.27040(12) 0.45724(11) 0.0163(5) Uani 1 1 d . . .
C18B C 0.1535(2) 0.33238(13) 0.50481(11) 0.0198(5) Uani 1 1 d . . .
C19B C 0.2319(2) 0.32772(14) 0.55609(12) 0.0253(6) Uani 1 1 d . . .
H19B H 0.2715 0.3686 0.5881 0.030 Uiso 1 1 calc R . .
C20B C 0.2534(2) 0.26428(15) 0.56133(13) 0.0292(6) Uani 1 1 d . . .
H20B H 0.3096 0.2623 0.5959 0.035 Uiso 1 1 calc R . .
C21B C 0.1933(2) 0.20420(14) 0.51656(12) 0.0253(6) Uani 1 1 d . . .
H21B H 0.2067 0.1610 0.5215 0.030 Uiso 1 1 calc R . .
C22B C 0.1130(2) 0.20556(13) 0.46388(11) 0.0187(5) Uani 1 1 d . . .
C23B C 0.0485(2) 0.13815(13) 0.41604(12) 0.0240(5) Uani 1 1 d . . .
H23B H -0.0187 0.1478 0.3890 0.029 Uiso 1 1 calc R . .
C24B C 0.1306(3) 0.11095(15) 0.37214(13) 0.0314(7) Uani 1 1 d . . .
H24D H 0.1573 0.1451 0.3491 0.047 Uiso 1 1 calc R . .
H24E H 0.0877 0.0674 0.3416 0.047 Uiso 1 1 calc R . .
H24F H 0.1991 0.1030 0.3977 0.047 Uiso 1 1 calc R . .
C25B C -0.0034(3) 0.08314(16) 0.44936(15) 0.0351(7) Uani 1 1 d . . .
H25D H 0.0612 0.0716 0.4750 0.053 Uiso 1 1 calc R . .
H25E H -0.0486 0.0413 0.4171 0.053 Uiso 1 1 calc R . .
H25F H -0.0555 0.1016 0.4770 0.053 Uiso 1 1 calc R . .
C26B C 0.1271(2) 0.40125(13) 0.50085(12) 0.0212(5) Uani 1 1 d . . .
H26B H 0.1050 0.3992 0.4547 0.025 Uiso 1 1 calc R . .
C27B C 0.2305(2) 0.46306(15) 0.52986(15) 0.0333(7) Uani 1 1 d . . .
H27D H 0.2504 0.4686 0.5759 0.050 Uiso 1 1 calc R . .
H27E H 0.2088 0.5050 0.5222 0.050 Uiso 1 1 calc R . .
H27F H 0.2991 0.4554 0.5102 0.050 Uiso 1 1 calc R . .
C28B C 0.0197(2) 0.41164(14) 0.53207(13) 0.0255(6) Uani 1 1 d . . .
H28D H -0.0478 0.3729 0.5112 0.038 Uiso 1 1 calc R . .
H28E H -0.0002 0.4551 0.5276 0.038 Uiso 1 1 calc R . .
H28F H 0.0384 0.4135 0.5774 0.038 Uiso 1 1 calc R . .
C29B C 0.0851(2) 0.31204(12) 0.29246(11) 0.0177(5) Uani 1 1 d . . .
H29B H 0.0572 0.3173 0.2516 0.021 Uiso 1 1 calc R . .
C30B C 0.2210(2) 0.33058(13) 0.30511(12) 0.0211(5) Uani 1 1 d . . .
C31B C 0.2644(2) 0.40830(15) 0.31286(17) 0.0385(8) Uani 1 1 d . . .
H31D H 0.2356 0.4344 0.3488 0.058 Uiso 1 1 calc R . .
H31E H 0.2345 0.4199 0.2738 0.058 Uiso 1 1 calc R . .
H31F H 0.3510 0.4203 0.3210 0.058 Uiso 1 1 calc R . .
C32B C 0.2737(2) 0.31619(17) 0.36711(13) 0.0319(7) Uani 1 1 d . . .
H32D H 0.2418 0.2678 0.3663 0.048 Uiso 1 1 calc R . .
H32E H 0.2531 0.3469 0.4034 0.048 Uiso 1 1 calc R . .
H32F H 0.3599 0.3246 0.3713 0.048 Uiso 1 1 calc R . .
C33B C 0.2642(2) 0.28967(14) 0.24806(12) 0.0219(5) Uani 1 1 d . . .
C34B C 0.2467(3) 0.30522(18) 0.18943(14) 0.0377(7) Uani 1 1 d . . .
H34B H 0.2106 0.3425 0.1858 0.045 Uiso 1 1 calc R . .
C35B C 0.2801(3) 0.2681(2) 0.13654(16) 0.0573(11) Uani 1 1 d . . .
H35B H 0.2666 0.2797 0.0971 0.069 Uiso 1 1 calc R . .
C36B C 0.3332(3) 0.2141(2) 0.14094(18) 0.0660(14) Uani 1 1 d . . .
H36B H 0.3566 0.1884 0.1046 0.079 Uiso 1 1 calc R . .
C37B C 0.3522(3) 0.1973(2) 0.19850(19) 0.0550(11) Uani 1 1 d . . .
H37B H 0.3888 0.1601 0.2017 0.066 Uiso 1 1 calc R . .
C38B C 0.3176(2) 0.23506(15) 0.25216(14) 0.0319(7) Uani 1 1 d . . .
H38B H 0.3308 0.2232 0.2916 0.038 Uiso 1 1 calc R . .
C39B C -0.3192(2) 0.28909(14) 0.14675(11) 0.0212(5) Uani 1 1 d . . .
C40B C -0.4299(2) 0.20023(15) 0.39658(13) 0.0257(6) Uani 1 1 d . . .
C1X C 0.6964(3) 0.07732(18) 0.51956(15) 0.0404(8) Uani 1 1 d . . .
H1X1 H 0.6783 0.0552 0.4731 0.048 Uiso 1 1 calc R . .
H1X2 H 0.7526 0.1224 0.5269 0.048 Uiso 1 1 calc R . .
Cl1X Cl 0.56539(7) 0.09146(4) 0.54605(4) 0.04255(18) Uani 1 1 d . . .
Cl2X Cl 0.76231(9) 0.02453(5) 0.55900(4) 0.0565(2) 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
N5A W1A C29A 99.29(10) . .
N5A W1A C9A 96.47(9) . .
C29A W1A C9A 100.35(10) . .
N5A W1A O1A 170.81(7) . .
C29A W1A O1A 89.90(8) . .
C9A W1A O1A 81.84(8) . .
N5A W1A C1A 96.99(9) . .
C29A W1A C1A 99.95(10) . .
C9A W1A C1A 153.42(9) . .
O1A W1A C1A 81.22(7) . .
N5A W1A O4A 94.66(7) . .
C29A W1A O4A 166.02(8) . .
C9A W1A O4A 78.83(7) . .
O1A W1A O4A 76.14(6) . .
C1A W1A O4A 77.33(8) . .
O3A S1A O2A 116.81(11) . .
O3A S1A O1A 113.97(11) . .
O2A S1A O1A 114.59(10) . .
O3A S1A C39A 104.41(11) . .
O2A S1A C39A 104.12(11) . .
O1A S1A C39A 100.24(11) . .
S1A O1A W1A 138.26(9) . .
C2A C1A W1A 126.05(17) . .
C2A C1A H1A1 108.3(15) . .
W1A C1A H1A1 104.0(16) . .
C2A C1A H1A2 104.9(18) . .
W1A C1A H1A2 105.7(17) . .
H1A1 C1A H1A2 106(2) . .
C2A N1A C3A 110.7(2) . .
C2A N1A C5A 125.0(2) . .
C3A N1A C5A 124.1(2) . .
O6A S2A O5A 117.22(13) . .
O6A S2A O4A 114.50(12) . .
O5A S2A O4A 114.02(11) . .
O6A S2A C40A 103.93(15) . .
O5A S2A C40A 103.02(12) . .
O4A S2A C40A 101.34(12) . .
C2A N2A C4A 110.0(2) . .
C2A N2A C6A 124.5(2) . .
C4A N2A C6A 125.4(2) . .
N1A C2A N2A 105.8(2) . .
N1A C2A C1A 127.0(2) . .
N2A C2A C1A 127.1(2) . .
C10A N3A C11A 109.9(2) . .
C10A N3A C13A 123.9(2) . .
C11A N3A C13A 126.3(2) . .
C4A C3A N1A 106.1(2) . .
C4A C3A C7A 131.8(2) . .
N1A C3A C7A 122.0(2) . .
S2A O4A W1A 129.43(9) . .
C10A N4A C12A 109.9(2) . .
C10A N4A C14A 123.4(2) . .
C12A N4A C14A 126.5(2) . .
C3A C4A N2A 107.3(2) . .
C3A C4A C8A 130.6(3) . .
N2A C4A C8A 122.2(2) . .
C17A N5A W1A 178.03(16) . .
N1A C5A H5A1 109.5 . .
N1A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
N1A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
N2A C6A H6A1 109.5 . .
N2A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
N2A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C3A C7A H7A1 109.5 . .
C3A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C3A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C4A C8A H8A1 109.5 . .
C4A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C4A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C10A C9A W1A 124.08(17) . .
C10A C9A H9A1 105.3(17) . .
W1A C9A H9A1 104.8(16) . .
C10A C9A H9A2 106(2) . .
W1A C9A H9A2 107(2) . .
H9A1 C9A H9A2 108(3) . .
N4A C10A N3A 106.6(2) . .
N4A C10A C9A 127.4(2) . .
N3A C10A C9A 125.9(2) . .
C12A C11A N3A 106.6(2) . .
C12A C11A C15A 131.5(3) . .
N3A C11A C15A 121.8(3) . .
C11A C12A N4A 107.0(2) . .
C11A C12A C16A 130.6(3) . .
N4A C12A C16A 122.4(3) . .
N3A C13A H13A 109.5 . .
N3A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
N3A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
N4A C14A H14A 109.5 . .
N4A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
N4A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C11A C15A H15A 109.5 . .
C11A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C11A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C12A C16A H16A 109.5 . .
C12A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C12A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
N5A C17A C22A 120.5(2) . .
N5A C17A C18A 119.2(2) . .
C22A C17A C18A 120.3(2) . .
C19A C18A C17A 118.3(2) . .
C19A C18A C23A 119.9(2) . .
C17A C18A C23A 121.8(2) . .
C20A C19A C18A 121.6(2) . .
C20A C19A H19A 119.2 . .
C18A C19A H19A 119.2 . .
C19A C20A C21A 119.5(2) . .
C19A C20A H20A 120.2 . .
C21A C20A H20A 120.2 . .
C20A C21A C22A 122.0(2) . .
C20A C21A H21A 119.0 . .
C22A C21A H21A 119.0 . .
C21A C22A C17A 118.2(2) . .
C21A C22A C26A 120.6(2) . .
C17A C22A C26A 121.3(2) . .
C18A C23A C24A 111.5(2) . .
C18A C23A C25A 112.9(2) . .
C24A C23A C25A 111.1(2) . .
C18A C23A H23A 107.0 . .
C24A C23A H23A 107.0 . .
C25A C23A H23A 107.0 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C22A C26A C27A 111.5(2) . .
C22A C26A C28A 112.3(2) . .
C27A C26A C28A 110.4(2) . .
C22A C26A H26A 107.4 . .
C27A C26A H26A 107.4 . .
C28A C26A H26A 107.4 . .
C26A C27A H27A 109.5 . .
C26A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C26A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C26A C28A H28A 109.5 . .
C26A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C26A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C30A C29A W1A 142.27(19) . .
C30A C29A H29A 108.9 . .
W1A C29A H29A 108.9 . .
C29A C30A C31A 111.5(2) . .
C29A C30A C33A 108.85(19) . .
C31A C30A C33A 112.1(2) . .
C29A C30A C32A 109.2(2) . .
C31A C30A C32A 107.8(3) . .
C33A C30A C32A 107.2(2) . .
C30A C31A H31A 109.5 . .
C30A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C30A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C30A C32A H32A 109.5 . .
C30A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C30A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C38A C33A C34A 117.8(3) . .
C38A C33A C30A 122.2(3) . .
C34A C33A C30A 120.0(2) . .
C33A C34A C35A 119.5(4) . .
C33A C34A H34A 120.3 . .
C35A C34A H34A 120.3 . .
C34A C35A C36A 119.1(4) . .
C34A C35A H35A 120.5 . .
C36A C35A H35A 120.5 . .
C37A C36A C35A 121.0(4) . .
C37A C36A H36A 119.5 . .
C35A C36A H36A 119.5 . .
C36A C37A C38A 120.0(4) . .
C36A C37A H37A 120.0 . .
C38A C37A H37A 120.0 . .
C37A C38A C33A 122.6(4) . .
C37A C38A H38A 118.7 . .
C33A C38A H38A 118.7 . .
F3A C39A F1A 107.8(2) . .
F3A C39A F2A 107.6(2) . .
F1A C39A F2A 107.7(2) . .
F3A C39A S1A 111.62(17) . .
F1A C39A S1A 111.60(16) . .
F2A C39A S1A 110.41(17) . .
F5A C40A F6A 107.9(3) . .
F5A C40A F4A 107.6(2) . .
F6A C40A F4A 107.2(2) . .
F5A C40A S2A 112.17(19) . .
F6A C40A S2A 112.1(2) . .
F4A C40A S2A 109.6(2) . .
N5B W1B C29B 98.81(10) . .
N5B W1B C9B 96.31(8) . .
C29B W1B C9B 100.63(9) . .
N5B W1B O1B 170.49(8) . .
C29B W1B O1B 90.70(8) . .
C9B W1B O1B 81.63(7) . .
N5B W1B C1B 96.83(8) . .
C29B W1B C1B 100.99(10) . .
C9B W1B C1B 152.58(9) . .
O1B W1B C1B 81.44(7) . .
N5B W1B O4B 93.50(7) . .
C29B W1B O4B 167.69(8) . .
C9B W1B O4B 77.52(8) . .
O1B W1B O4B 76.99(6) . .
C1B W1B O4B 77.75(8) . .
O3B S1B O2B 116.81(11) . .
O3B S1B O1B 113.94(10) . .
O2B S1B O1B 113.72(10) . .
O3B S1B C39B 104.46(11) . .
O2B S1B C39B 104.34(11) . .
O1B S1B C39B 101.21(11) . .
S1B O1B W1B 136.57(10) . .
C2B N1B C3B 110.1(2) . .
C2B N1B C5B 125.0(2) . .
C3B N1B C5B 124.96(19) . .
C2B C1B W1B 124.79(16) . .
C2B C1B H1B1 109.8(17) . .
W1B C1B H1B1 103.0(18) . .
C2B C1B H1B2 108.8(16) . .
W1B C1B H1B2 103.3(15) . .
H1B1 C1B H1B2 106(2) . .
O6B S2B O5B 116.51(15) . .
O6B S2B O4B 114.45(12) . .
O5B S2B O4B 113.91(12) . .
O6B S2B C40B 104.54(13) . .
O5B S2B C40B 102.78(12) . .
O4B S2B C40B 102.20(11) . .
N2B C2B N1B 106.74(19) . .
N2B C2B C1B 126.3(2) . .
N1B C2B C1B 126.9(2) . .
C2B N2B C4B 109.82(19) . .
C2B N2B C6B 125.0(2) . .
C4B N2B C6B 125.1(2) . .
C10B N3B C11B 110.0(2) . .
C10B N3B C13B 124.1(2) . .
C11B N3B C13B 125.8(2) . .
C4B C3B N1B 106.5(2) . .
C4B C3B C7B 131.2(2) . .
N1B C3B C7B 122.3(2) . .
S2B O4B W1B 127.72(9) . .
C10B N4B C12B 109.9(2) . .
C10B N4B C14B 124.2(2) . .
C12B N4B C14B 125.7(2) . .
C3B C4B N2B 106.8(2) . .
C3B C4B C8B 130.8(2) . .
N2B C4B C8B 122.3(2) . .
C17B N5B W1B 176.29(18) . .
N1B C5B H5B1 109.5 . .
N1B C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
N1B C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
N2B C6B H6B1 109.5 . .
N2B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
N2B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C3B C7B H7B1 109.5 . .
C3B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C3B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C4B C8B H8B1 109.5 . .
C4B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C4B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C10B C9B W1B 125.18(17) . .
C10B C9B H9B1 107.2(17) . .
W1B C9B H9B1 103.7(17) . .
C10B C9B H9B2 109.9(19) . .
W1B C9B H9B2 102.1(19) . .
H9B1 C9B H9B2 108(2) . .
N4B C10B N3B 106.74(19) . .
N4B C10B C9B 126.7(2) . .
N3B C10B C9B 126.4(2) . .
C12B C11B N3B 106.5(2) . .
C12B C11B C15B 130.9(2) . .
N3B C11B C15B 122.7(2) . .
C11B C12B N4B 107.0(2) . .
C11B C12B C16B 130.8(2) . .
N4B C12B C16B 122.2(2) . .
N3B C13B H13D 109.5 . .
N3B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
N3B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
N4B C14B H14D 109.5 . .
N4B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
N4B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C11B C15B H15D 109.5 . .
C11B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C11B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C12B C16B H16D 109.5 . .
C12B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C12B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
N5B C17B C22B 120.0(2) . .
N5B C17B C18B 119.2(2) . .
C22B C17B C18B 120.7(2) . .
C19B C18B C17B 118.4(2) . .
C19B C18B C26B 120.7(2) . .
C17B C18B C26B 120.9(2) . .
C18B C19B C20B 121.1(2) . .
C18B C19B H19B 119.4 . .
C20B C19B H19B 119.4 . .
C21B C20B C19B 120.1(2) . .
C21B C20B H20B 119.9 . .
C19B C20B H20B 119.9 . .
C20B C21B C22B 121.3(2) . .
C20B C21B H21B 119.3 . .
C22B C21B H21B 119.3 . .
C21B C22B C17B 118.2(2) . .
C21B C22B C23B 119.5(2) . .
C17B C22B C23B 122.3(2) . .
C22B C23B C24B 110.4(2) . .
C22B C23B C25B 111.6(2) . .
C24B C23B C25B 111.0(2) . .
C22B C23B H23B 107.9 . .
C24B C23B H23B 107.9 . .
C25B C23B H23B 107.9 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C23B C25B H25D 109.5 . .
C23B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C23B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C18B C26B C27B 114.3(2) . .
C18B C26B C28B 109.4(2) . .
C27B C26B C28B 110.2(2) . .
C18B C26B H26B 107.6 . .
C27B C26B H26B 107.6 . .
C28B C26B H26B 107.6 . .
C26B C27B H27D 109.5 . .
C26B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C26B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C26B C28B H28D 109.5 . .
C26B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C26B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C30B C29B W1B 142.42(19) . .
C30B C29B H29B 108.8 . .
W1B C29B H29B 108.8 . .
C31B C30B C32B 106.4(2) . .
C31B C30B C33B 109.5(2) . .
C32B C30B C33B 110.7(2) . .
C31B C30B C29B 109.2(2) . .
C32B C30B C29B 112.2(2) . .
C33B C30B C29B 108.77(19) . .
C30B C31B H31D 109.5 . .
C30B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C30B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C30B C32B H32D 109.5 . .
C30B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C30B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C38B C33B C34B 117.9(3) . .
C38B C33B C30B 121.9(2) . .
C34B C33B C30B 120.1(2) . .
C35B C34B C33B 121.9(3) . .
C35B C34B H34B 119.1 . .
C33B C34B H34B 119.1 . .
C36B C35B C34B 119.9(4) . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B C37B 119.7(3) . .
C35B C36B H36B 120.1 . .
C37B C36B H36B 120.1 . .
C36B C37B C38B 120.2(3) . .
C36B C37B H37B 119.9 . .
C38B C37B H37B 119.9 . .
C33B C38B C37B 120.3(3) . .
C33B C38B H38B 119.8 . .
C37B C38B H38B 119.8 . .
F1B C39B F2B 107.4(2) . .
F1B C39B F3B 107.6(2) . .
F2B C39B F3B 107.7(2) . .
F1B C39B S1B 111.96(17) . .
F2B C39B S1B 111.71(17) . .
F3B C39B S1B 110.24(18) . .
F4B C40B F5B 107.6(2) . .
F4B C40B F6B 107.8(2) . .
F5B C40B F6B 108.1(2) . .
F4B C40B S2B 110.74(19) . .
F5B C40B S2B 112.30(18) . .
F6B C40B S2B 110.15(18) . .
Cl2X C1X Cl1X 111.81(18) . .
Cl2X C1X H1X1 109.3 . .
Cl1X C1X H1X1 109.3 . .
Cl2X C1X H1X2 109.3 . .
Cl1X C1X H1X2 109.3 . .
H1X1 C1X H1X2 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1A N5A 1.750(2) .
W1A C29A 1.920(2) .
W1A C9A 2.266(2) .
W1A O1A 2.2704(16) .
W1A C1A 2.274(2) .
W1A O4A 2.4005(16) .
S1A O3A 1.4312(17) .
S1A O2A 1.4347(18) .
S1A O1A 1.4743(18) .
S1A C39A 1.830(2) .
F1A C39A 1.331(3) .
C1A C2A 1.452(3) .
C1A H1A1 0.96(3) .
C1A H1A2 0.93(3) .
N1A C2A 1.347(3) .
N1A C3A 1.395(3) .
N1A C5A 1.452(3) .
S2A O6A 1.430(2) .
S2A O5A 1.4363(19) .
S2A O4A 1.4648(18) .
S2A C40A 1.830(3) .
F2A C39A 1.332(3) .
N2A C2A 1.348(3) .
N2A C4A 1.395(3) .
N2A C6A 1.452(3) .
F3A C39A 1.327(3) .
N3A C10A 1.341(3) .
N3A C11A 1.392(3) .
N3A C13A 1.448(3) .
C3A C4A 1.347(4) .
C3A C7A 1.486(4) .
F4A C40A 1.350(3) .
N4A C10A 1.334(3) .
N4A C12A 1.392(3) .
N4A C14A 1.464(3) .
C4A C8A 1.492(3) .
N5A C17A 1.411(3) .
F5A C40A 1.329(4) .
F6A C40A 1.333(3) .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A C10A 1.460(3) .
C9A H9A1 0.97(3) .
C9A H9A2 0.96(3) .
C11A C12A 1.341(4) .
C11A C15A 1.490(4) .
C12A C16A 1.490(4) .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A C22A 1.417(3) .
C17A C18A 1.420(3) .
C18A C19A 1.394(3) .
C18A C23A 1.518(3) .
C19A C20A 1.377(4) .
C19A H19A 0.9500 .
C20A C21A 1.384(4) .
C20A H20A 0.9500 .
C21A C22A 1.388(4) .
C21A H21A 0.9500 .
C22A C26A 1.517(3) .
C23A C24A 1.520(4) .
C23A C25A 1.530(4) .
C23A H23A 1.0000 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A C27A 1.526(4) .
C26A C28A 1.535(3) .
C26A H26A 1.0000 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A C30A 1.530(3) .
C29A H29A 0.9500 .
C30A C31A 1.531(4) .
C30A C33A 1.533(3) .
C30A C32A 1.539(4) .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A C38A 1.387(4) .
C33A C34A 1.392(4) .
C34A C35A 1.404(5) .
C34A H34A 0.9500 .
C35A C36A 1.405(7) .
C35A H35A 0.9500 .
C36A C37A 1.324(7) .
C36A H36A 0.9500 .
C37A C38A 1.362(5) .
C37A H37A 0.9500 .
C38A H38A 0.9500 .
W1B N5B 1.7491(19) .
W1B C29B 1.918(2) .
W1B C9B 2.261(2) .
W1B O1B 2.2671(15) .
W1B C1B 2.274(2) .
W1B O4B 2.4321(16) .
S1B O3B 1.4307(18) .
S1B O2B 1.4317(17) .
S1B O1B 1.4780(17) .
S1B C39B 1.827(2) .
F1B C39B 1.331(3) .
N1B C2B 1.344(3) .
N1B C3B 1.397(3) .
N1B C5B 1.460(3) .
C1B C2B 1.461(3) .
C1B H1B1 0.92(3) .
C1B H1B2 0.95(3) .
S2B O6B 1.429(2) .
S2B O5B 1.439(2) .
S2B O4B 1.4576(18) .
S2B C40B 1.837(3) .
F2B C39B 1.331(3) .
C2B N2B 1.341(3) .
N2B C4B 1.399(3) .
N2B C6B 1.449(3) .
N3B C10B 1.345(3) .
N3B C11B 1.396(3) .
N3B C13B 1.457(3) .
F3B C39B 1.333(3) .
C3B C4B 1.352(4) .
C3B C7B 1.483(3) .
F4B C40B 1.322(3) .
N4B C10B 1.337(3) .
N4B C12B 1.396(3) .
N4B C14B 1.449(3) .
C4B C8B 1.488(4) .
N5B C17B 1.404(3) .
F5B C40B 1.323(3) .
F6B C40B 1.323(3) .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B C10B 1.459(3) .
C9B H9B1 0.95(3) .
C9B H9B2 0.92(3) .
C11B C12B 1.351(3) .
C11B C15B 1.487(3) .
C12B C16B 1.491(3) .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B C22B 1.410(3) .
C17B C18B 1.424(3) .
C18B C19B 1.389(3) .
C18B C26B 1.511(3) .
C19B C20B 1.389(4) .
C19B H19B 0.9500 .
C20B C21B 1.378(4) .
C20B H20B 0.9500 .
C21B C22B 1.400(3) .
C21B H21B 0.9500 .
C22B C23B 1.515(3) .
C23B C24B 1.533(4) .
C23B C25B 1.547(4) .
C23B H23B 1.0000 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B C27B 1.521(4) .
C26B C28B 1.534(3) .
C26B H26B 1.0000 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B C30B 1.536(3) .
C29B H29B 0.9500 .
C30B C31B 1.531(4) .
C30B C32B 1.532(4) .
C30B C33B 1.535(3) .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B C38B 1.389(4) .
C33B C34B 1.392(4) .
C34B C35B 1.377(5) .
C34B H34B 0.9500 .
C35B C36B 1.376(6) .
C35B H35B 0.9500 .
C36B C37B 1.383(6) .
C36B H36B 0.9500 .
C37B C38B 1.401(4) .
C37B H37B 0.9500 .
C38B H38B 0.9500 .
C1X Cl2X 1.751(3) .
C1X Cl1X 1.759(3) .
C1X H1X1 0.9900 .
C1X H1X2 0.9900 .
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
O3A S1A O1A W1A 67.54(17) . . . .
O2A S1A O1A W1A -70.73(17) . . . .
C39A S1A O1A W1A 178.46(14) . . . .
N5A W1A O1A S1A 179(6) . . . .
C29A W1A O1A S1A -0.54(16) . . . .
C9A W1A O1A S1A -101.01(16) . . . .
C1A W1A O1A S1A 99.54(16) . . . .
O4A W1A O1A S1A 178.56(16) . . . .
N5A W1A C1A C2A 175.9(2) . . . .
C29A W1A C1A C2A 75.1(2) . . . .
C9A W1A C1A C2A -64.2(3) . . . .
O1A W1A C1A C2A -13.2(2) . . . .
O4A W1A C1A C2A -90.9(2) . . . .
C3A N1A C2A N2A -0.3(3) . . . .
C5A N1A C2A N2A -175.6(2) . . . .
C3A N1A C2A C1A -176.5(2) . . . .
C5A N1A C2A C1A 8.2(4) . . . .
C4A N2A C2A N1A -0.4(3) . . . .
C6A N2A C2A N1A -176.7(2) . . . .
C4A N2A C2A C1A 175.8(2) . . . .
C6A N2A C2A C1A -0.5(4) . . . .
W1A C1A C2A N1A -93.0(3) . . . .
W1A C1A C2A N2A 91.6(3) . . . .
C2A N1A C3A C4A 0.9(3) . . . .
C5A N1A C3A C4A 176.3(2) . . . .
C2A N1A C3A C7A -177.8(2) . . . .
C5A N1A C3A C7A -2.5(4) . . . .
O6A S2A O4A W1A 62.67(17) . . . .
O5A S2A O4A W1A -76.22(14) . . . .
C40A S2A O4A W1A 173.85(13) . . . .
N5A W1A O4A S2A -16.61(14) . . . .
C29A W1A O4A S2A 167.0(3) . . . .
C9A W1A O4A S2A 79.08(13) . . . .
O1A W1A O4A S2A 163.32(13) . . . .
C1A W1A O4A S2A -112.74(14) . . . .
N1A C3A C4A N2A -1.1(3) . . . .
C7A C3A C4A N2A 177.5(3) . . . .
N1A C3A C4A C8A 178.6(3) . . . .
C7A C3A C4A C8A -2.9(5) . . . .
C2A N2A C4A C3A 1.0(3) . . . .
C6A N2A C4A C3A 177.3(2) . . . .
C2A N2A C4A C8A -178.7(2) . . . .
C6A N2A C4A C8A -2.4(4) . . . .
C29A W1A N5A C17A 157(5) . . . .
C9A W1A N5A C17A -101(5) . . . .
O1A W1A N5A C17A -22(5) . . . .
C1A W1A N5A C17A 56(5) . . . .
O4A W1A N5A C17A -22(5) . . . .
N5A W1A C9A C10A -167.2(2) . . . .
C29A W1A C9A C10A -66.4(2) . . . .
O1A W1A C9A C10A 21.96(19) . . . .
C1A W1A C9A C10A 72.8(3) . . . .
O4A W1A C9A C10A 99.3(2) . . . .
C12A N4A C10A N3A 0.5(3) . . . .
C14A N4A C10A N3A 175.7(2) . . . .
C12A N4A C10A C9A -175.6(2) . . . .
C14A N4A C10A C9A -0.3(4) . . . .
C11A N3A C10A N4A 0.0(3) . . . .
C13A N3A C10A N4A 179.9(2) . . . .
C11A N3A C10A C9A 176.1(2) . . . .
C13A N3A C10A C9A -4.0(4) . . . .
W1A C9A C10A N4A -96.0(3) . . . .
W1A C9A C10A N3A 88.7(3) . . . .
C10A N3A C11A C12A -0.4(3) . . . .
C13A N3A C11A C12A 179.7(3) . . . .
C10A N3A C11A C15A -179.2(3) . . . .
C13A N3A C11A C15A 0.9(4) . . . .
N3A C11A C12A N4A 0.7(3) . . . .
C15A C11A C12A N4A 179.3(3) . . . .
N3A C11A C12A C16A -178.4(3) . . . .
C15A C11A C12A C16A 0.2(5) . . . .
C10A N4A C12A C11A -0.8(3) . . . .
C14A N4A C12A C11A -175.8(2) . . . .
C10A N4A C12A C16A 178.5(2) . . . .
C14A N4A C12A C16A 3.4(4) . . . .
W1A N5A C17A C22A 116(5) . . . .
W1A N5A C17A C18A -65(5) . . . .
N5A C17A C18A C19A 177.6(2) . . . .
C22A C17A C18A C19A -3.4(3) . . . .
N5A C17A C18A C23A -3.0(3) . . . .
C22A C17A C18A C23A 176.1(2) . . . .
C17A C18A C19A C20A 1.5(4) . . . .
C23A C18A C19A C20A -178.0(2) . . . .
C18A C19A C20A C21A 0.7(4) . . . .
C19A C20A C21A C22A -1.1(4) . . . .
C20A C21A C22A C17A -0.7(4) . . . .
C20A C21A C22A C26A 178.9(2) . . . .
N5A C17A C22A C21A -178.0(2) . . . .
C18A C17A C22A C21A 3.0(3) . . . .
N5A C17A C22A C26A 2.4(3) . . . .
C18A C17A C22A C26A -176.6(2) . . . .
C19A C18A C23A C24A -70.1(3) . . . .
C17A C18A C23A C24A 110.4(3) . . . .
C19A C18A C23A C25A 55.8(3) . . . .
C17A C18A C23A C25A -123.6(3) . . . .
C21A C22A C26A C27A 78.9(3) . . . .
C17A C22A C26A C27A -101.4(3) . . . .
C21A C22A C26A C28A -45.6(3) . . . .
C17A C22A C26A C28A 134.0(3) . . . .
N5A W1A C29A C30A 0.9(3) . . . .
C9A W1A C29A C30A -97.5(3) . . . .
O1A W1A C29A C30A -179.2(3) . . . .
C1A W1A C29A C30A 99.8(3) . . . .
O4A W1A C29A C30A 177.2(2) . . . .
W1A C29A C30A C31A 12.4(4) . . . .
W1A C29A C30A C33A 136.5(3) . . . .
W1A C29A C30A C32A -106.7(3) . . . .
C29A C30A C33A C38A -118.9(3) . . . .
C31A C30A C33A C38A 5.0(4) . . . .
C32A C30A C33A C38A 123.1(3) . . . .
C29A C30A C33A C34A 59.5(3) . . . .
C31A C30A C33A C34A -176.7(3) . . . .
C32A C30A C33A C34A -58.6(3) . . . .
C38A C33A C34A C35A -0.2(4) . . . .
C30A C33A C34A C35A -178.6(3) . . . .
C33A C34A C35A C36A 0.6(5) . . . .
C34A C35A C36A C37A -0.5(6) . . . .
C35A C36A C37A C38A 0.0(7) . . . .
C36A C37A C38A C33A 0.3(6) . . . .
C34A C33A C38A C37A -0.2(5) . . . .
C30A C33A C38A C37A 178.1(3) . . . .
O3A S1A C39A F3A 178.37(18) . . . .
O2A S1A C39A F3A -58.6(2) . . . .
O1A S1A C39A F3A 60.2(2) . . . .
O3A S1A C39A F1A 57.7(2) . . . .
O2A S1A C39A F1A -179.27(18) . . . .
O1A S1A C39A F1A -60.5(2) . . . .
O3A S1A C39A F2A -62.0(2) . . . .
O2A S1A C39A F2A 61.04(19) . . . .
O1A S1A C39A F2A 179.83(17) . . . .
O6A S2A C40A F5A 168.9(2) . . . .
O5A S2A C40A F5A -68.4(2) . . . .
O4A S2A C40A F5A 49.8(2) . . . .
O6A S2A C40A F6A 47.3(3) . . . .
O5A S2A C40A F6A 170.0(2) . . . .
O4A S2A C40A F6A -71.8(2) . . . .
O6A S2A C40A F4A -71.7(2) . . . .
O5A S2A C40A F4A 51.1(2) . . . .
O4A S2A C40A F4A 169.25(19) . . . .
O3B S1B O1B W1B -68.03(16) . . . .
O2B S1B O1B W1B 69.20(17) . . . .
C39B S1B O1B W1B -179.53(14) . . . .
N5B W1B O1B S1B -178.5(4) . . . .
C29B W1B O1B S1B 0.31(15) . . . .
C9B W1B O1B S1B -100.33(15) . . . .
C1B W1B O1B S1B 101.32(15) . . . .
O4B W1B O1B S1B -179.37(15) . . . .
N5B W1B C1B C2B 176.0(2) . . . .
C29B W1B C1B C2B 75.7(2) . . . .
C9B W1B C1B C2B -65.8(3) . . . .
O1B W1B C1B C2B -13.4(2) . . . .
O4B W1B C1B C2B -91.8(2) . . . .
C3B N1B C2B N2B -0.5(3) . . . .
C5B N1B C2B N2B -179.0(2) . . . .
C3B N1B C2B C1B 175.9(2) . . . .
C5B N1B C2B C1B -2.5(4) . . . .
W1B C1B C2B N2B -92.4(3) . . . .
W1B C1B C2B N1B 91.8(3) . . . .
N1B C2B N2B C4B 0.0(2) . . . .
C1B C2B N2B C4B -176.5(2) . . . .
N1B C2B N2B C6B -175.8(2) . . . .
C1B C2B N2B C6B 7.7(4) . . . .
C2B N1B C3B C4B 0.9(3) . . . .
C5B N1B C3B C4B 179.3(2) . . . .
C2B N1B C3B C7B -178.8(2) . . . .
C5B N1B C3B C7B -0.4(4) . . . .
O6B S2B O4B W1B -64.58(16) . . . .
O5B S2B O4B W1B 72.97(15) . . . .
C40B S2B O4B W1B -176.94(12) . . . .
N5B W1B O4B S2B 0.64(13) . . . .
C29B W1B O4B S2B 179.0(4) . . . .
C9B W1B O4B S2B 96.34(13) . . . .
O1B W1B O4B S2B -179.51(13) . . . .
C1B W1B O4B S2B -95.60(13) . . . .
N1B C3B C4B N2B -0.9(3) . . . .
C7B C3B C4B N2B 178.8(3) . . . .
N1B C3B C4B C8B 177.2(3) . . . .
C7B C3B C4B C8B -3.1(5) . . . .
C2B N2B C4B C3B 0.6(3) . . . .
C6B N2B C4B C3B 176.4(2) . . . .
C2B N2B C4B C8B -177.7(2) . . . .
C6B N2B C4B C8B -1.9(4) . . . .
C29B W1B N5B C17B 0(3) . . . .
C9B W1B N5B C17B 102(3) . . . .
O1B W1B N5B C17B 179(100) . . . .
C1B W1B N5B C17B -103(3) . . . .
O4B W1B N5B C17B 179(100) . . . .
N5B W1B C9B C10B -168.4(2) . . . .
C29B W1B C9B C10B -68.2(2) . . . .
O1B W1B C9B C10B 20.94(19) . . . .
C1B W1B C9B C10B 73.3(3) . . . .
O4B W1B C9B C10B 99.4(2) . . . .
C12B N4B C10B N3B -0.3(3) . . . .
C14B N4B C10B N3B 175.5(2) . . . .
C12B N4B C10B C9B 175.4(2) . . . .
C14B N4B C10B C9B -8.8(4) . . . .
C11B N3B C10B N4B 0.4(3) . . . .
C13B N3B C10B N4B 176.3(2) . . . .
C11B N3B C10B C9B -175.2(2) . . . .
C13B N3B C10B C9B 0.7(4) . . . .
W1B C9B C10B N4B 93.2(3) . . . .
W1B C9B C10B N3B -92.0(3) . . . .
C10B N3B C11B C12B -0.4(3) . . . .
C13B N3B C11B C12B -176.2(2) . . . .
C10B N3B C11B C15B 179.9(2) . . . .
C13B N3B C11B C15B 4.2(4) . . . .
N3B C11B C12B N4B 0.2(3) . . . .
C15B C11B C12B N4B 179.8(3) . . . .
N3B C11B C12B C16B 178.2(3) . . . .
C15B C11B C12B C16B -2.2(5) . . . .
C10B N4B C12B C11B 0.0(3) . . . .
C14B N4B C12B C11B -175.7(2) . . . .
C10B N4B C12B C16B -178.1(2) . . . .
C14B N4B C12B C16B 6.1(4) . . . .
W1B N5B C17B C22B -100(3) . . . .
W1B N5B C17B C18B 76(3) . . . .
N5B C17B C18B C19B -172.1(2) . . . .
C22B C17B C18B C19B 3.4(4) . . . .
N5B C17B C18B C26B 10.0(3) . . . .
C22B C17B C18B C26B -174.5(2) . . . .
C17B C18B C19B C20B -0.3(4) . . . .
C26B C18B C19B C20B 177.6(3) . . . .
C18B C19B C20B C21B -2.5(4) . . . .
C19B C20B C21B C22B 2.3(4) . . . .
C20B C21B C22B C17B 0.7(4) . . . .
C20B C21B C22B C23B -179.7(3) . . . .
N5B C17B C22B C21B 171.9(2) . . . .
C18B C17B C22B C21B -3.5(4) . . . .
N5B C17B C22B C23B -7.8(4) . . . .
C18B C17B C22B C23B 176.8(2) . . . .
C21B C22B C23B C24B -77.0(3) . . . .
C17B C22B C23B C24B 102.7(3) . . . .
C21B C22B C23B C25B 47.0(3) . . . .
C17B C22B C23B C25B -133.4(2) . . . .
C19B C18B C26B C27B 32.7(4) . . . .
C17B C18B C26B C27B -149.4(2) . . . .
C19B C18B C26B C28B -91.4(3) . . . .
C17B C18B C26B C28B 86.5(3) . . . .
N5B W1B C29B C30B -1.5(3) . . . .
C9B W1B C29B C30B -99.7(3) . . . .
O1B W1B C29B C30B 178.7(3) . . . .
C1B W1B C29B C30B 97.3(3) . . . .
O4B W1B C29B C30B -179.8(2) . . . .
W1B C29B C30B C31B -111.6(3) . . . .
W1B C29B C30B C32B 6.1(4) . . . .
W1B C29B C30B C33B 128.9(3) . . . .
C31B C30B C33B C38B 132.1(3) . . . .
C32B C30B C33B C38B 15.1(3) . . . .
C29B C30B C33B C38B -108.6(3) . . . .
C31B C30B C33B C34B -50.2(3) . . . .
C32B C30B C33B C34B -167.2(3) . . . .
C29B C30B C33B C34B 69.1(3) . . . .
C38B C33B C34B C35B 0.3(4) . . . .
C30B C33B C34B C35B -177.5(3) . . . .
C33B C34B C35B C36B -0.4(5) . . . .
C34B C35B C36B C37B 0.2(6) . . . .
C35B C36B C37B C38B 0.0(5) . . . .
C34B C33B C38B C37B 0.0(4) . . . .
C30B C33B C38B C37B 177.8(3) . . . .
C36B C37B C38B C33B -0.1(5) . . . .
O3B S1B C39B F1B 176.99(17) . . . .
O2B S1B C39B F1B 53.8(2) . . . .
O1B S1B C39B F1B -64.44(19) . . . .
O3B S1B C39B F2B -62.5(2) . . . .
O2B S1B C39B F2B 174.39(18) . . . .
O1B S1B C39B F2B 56.1(2) . . . .
O3B S1B C39B F3B 57.2(2) . . . .
O2B S1B C39B F3B -65.9(2) . . . .
O1B S1B C39B F3B 175.81(17) . . . .
O6B S2B C40B F4B 175.9(2) . . . .
O5B S2B C40B F4B 53.8(2) . . . .
O4B S2B C40B F4B -64.5(2) . . . .
O6B S2B C40B F5B -63.8(2) . . . .
O5B S2B C40B F5B 174.1(2) . . . .
O4B S2B C40B F5B 55.8(2) . . . .
O6B S2B C40B F6B 56.8(2) . . . .
O5B S2B C40B F6B -65.3(2) . . . .
O4B S2B C40B F6B 176.4(2) . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.133 0.094 0.018 7 1 ' '
2 0.133 0.510 0.185 7 0 ' '
3 0.500 0.500 0.500 229 72 ' '
4 0.272 0.399 0.976 18 1 ' '
5 0.335 0.045 0.325 12 0 ' '
6 0.665 0.955 0.675 12 0 ' '
7 0.728 0.601 0.024 18 1 ' '
8 0.867 0.490 0.815 7 0 ' '
9 0.867 0.906 0.981 7 0 ' '
