#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179454 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/51/4335144.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_4335144
loop_
_publ_author_name
'Yong Yan'
'Christopher Keating'
'Perumalreddy Chandrasekaran'
'Upul Jayarathne'
'Joel T. Mague'
'Serena DeBeer'
'Kyle M. Lancaster'
'Stephen Sproules'
'Igor V. Rubtsov'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
 Ancillary Ligand Effects upon Dithiolene Redox Noninnocence in Tungsten
 Bis(dithiolene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6743
_journal_page_last               6751
_journal_paper_doi               10.1021/ic4009174
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C8 H20 N), C10 H12 N2 S4 W, 2(C2 H3 N)'
_chemical_formula_sum            'C30 H58 N6 S4 W'
_chemical_formula_weight         814.91
_chemical_name_systematic
; 
 Tetraethylammonium dicyanobis(2,3-dithiolatobut-2-ene) 
tungstate(IV) acetonitrile solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.509(5)
_cell_angle_beta                 92.373(5)
_cell_angle_gamma                109.995(5)
_cell_formula_units_Z            2
_cell_length_a                   9.431(3)
_cell_length_b                   13.622(5)
_cell_length_c                   15.748(6)
_cell_measurement_reflns_used    3294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.31
_cell_volume                     1864.6(12)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9306
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_T_max  0.7116
_exptl_absorpt_correction_T_min  0.3199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         6.824
_refine_diff_density_min         -4.569
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9306
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+4.6485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                8173
_reflns_number_total             9306
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic4009174_si_002_09.cif
_cod_data_source_block           jpd423_0m
_cod_original_cell_volume        1864.6(11)
_cod_database_code               4335144
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
W1 W 0.61365(2) 0.689256(16) 0.746960(13) 0.01259(8) Uani 1 1 d . . .
S1 S 0.38305(16) 0.54494(11) 0.72463(10) 0.0219(3) Uani 1 1 d . . .
S2 S 0.70599(16) 0.54784(11) 0.73385(10) 0.0196(3) Uani 1 1 d . . .
S3 S 0.48768(16) 0.76907(11) 0.66294(9) 0.0179(3) Uani 1 1 d . . .
S4 S 0.81289(16) 0.77419(11) 0.66884(9) 0.0179(3) Uani 1 1 d . . .
N1 N 0.8872(6) 0.7875(4) 0.9084(3) 0.0264(11) Uani 1 1 d . . .
N2 N 0.4407(6) 0.7789(4) 0.9027(3) 0.0250(11) Uani 1 1 d . . .
C1 C 0.4143(7) 0.4243(5) 0.7008(4) 0.0225(12) Uani 1 1 d . . .
C2 C 0.5568(7) 0.4252(5) 0.7052(4) 0.0212(12) Uani 1 1 d . . .
C3 C 0.6067(7) 0.8355(5) 0.5922(4) 0.0198(11) Uani 1 1 d . . .
C4 C 0.7503(7) 0.8383(4) 0.5950(4) 0.0191(11) Uani 1 1 d . . .
C5 C 0.2759(9) 0.3251(5) 0.6725(6) 0.0423(19) Uani 1 1 d . . .
H5A H 0.2442 0.3176 0.6110 0.063 Uiso 1 1 calc R . .
H5B H 0.1933 0.3302 0.7067 0.063 Uiso 1 1 calc R . .
H5C H 0.3001 0.2628 0.6815 0.063 Uiso 1 1 calc R . .
C6 C 0.6013(9) 0.3289(5) 0.6854(5) 0.0310(15) Uani 1 1 d . . .
H6A H 0.5177 0.2661 0.6944 0.047 Uiso 1 1 calc R . .
H6B H 0.6916 0.3390 0.7239 0.047 Uiso 1 1 calc R . .
H6C H 0.6238 0.3186 0.6251 0.047 Uiso 1 1 calc R . .
C7 C 0.5376(8) 0.8890(6) 0.5347(4) 0.0291(14) Uani 1 1 d . . .
H7A H 0.6071 0.9148 0.4921 0.044 Uiso 1 1 calc R . .
H7B H 0.5196 0.9490 0.5700 0.044 Uiso 1 1 calc R . .
H7C H 0.4411 0.8377 0.5045 0.044 Uiso 1 1 calc R . .
C8 C 0.8694(8) 0.8970(5) 0.5418(4) 0.0265(13) Uani 1 1 d . . .
H8A H 0.8203 0.9171 0.4949 0.040 Uiso 1 1 calc R . .
H8B H 0.9233 0.8508 0.5173 0.040 Uiso 1 1 calc R . .
H8C H 0.9416 0.9612 0.5789 0.040 Uiso 1 1 calc R . .
C9 C 0.7927(6) 0.7519(4) 0.8500(4) 0.0177(11) Uani 1 1 d . . .
C10 C 0.5001(6) 0.7475(4) 0.8469(4) 0.0163(10) Uani 1 1 d . . .
N3 N 0.5000 0.5000 0.0000 0.0289(17) Uani 1 2 d S . .
C11 C 0.5732(16) 0.5539(12) 0.0895(8) 0.033(3) Uani 0.50 1 d P . .
H11A H 0.6308 0.5143 0.1091 0.040 Uiso 0.50 1 d PR . .
H11B H 0.4949 0.5514 0.1271 0.040 Uiso 0.50 1 d PR . .
C12 C 0.679(2) 0.6683(17) 0.0982(13) 0.035(5) Uani 0.50 1 d PU . .
H12A H 0.7217 0.6970 0.1573 0.052 Uiso 0.50 1 d PR . .
H12B H 0.7597 0.6716 0.0620 0.052 Uiso 0.50 1 d PR . .
H12C H 0.6222 0.7090 0.0802 0.052 Uiso 0.50 1 d PR . .
C13 C 0.5976(15) 0.5083(12) -0.0682(9) 0.030(3) Uani 0.50 1 d P . .
H13A H 0.6460 0.5810 -0.0740 0.036 Uiso 0.50 1 d PR . .
H13B H 0.5413 0.4679 -0.1224 0.036 Uiso 0.50 1 d PR . .
C14 C 0.726(2) 0.4669(17) -0.0490(14) 0.037(5) Uani 0.50 1 d PU . .
H14A H 0.7962 0.4692 -0.0919 0.056 Uiso 0.50 1 d PR . .
H14B H 0.7806 0.5081 0.0055 0.056 Uiso 0.50 1 d PR . .
H14C H 0.6755 0.3945 -0.0432 0.056 Uiso 0.50 1 d PR . .
C15 C 0.4015(15) 0.3848(10) 0.0048(8) 0.024(2) Uani 0.50 1 d P . .
H15A H 0.3410 0.3873 0.0521 0.028 Uiso 0.50 1 d PR . .
H15B H 0.4678 0.3483 0.0183 0.028 Uiso 0.50 1 d PR . .
C16 C 0.301(3) 0.3193(18) -0.0745(13) 0.037(5) Uani 0.50 1 d PU . .
H16A H 0.2454 0.2495 -0.0641 0.055 Uiso 0.50 1 d PR . .
H16B H 0.2308 0.3532 -0.0879 0.055 Uiso 0.50 1 d PR . .
H16C H 0.3594 0.3136 -0.1222 0.055 Uiso 0.50 1 d PR . .
C17 C 0.3794(15) 0.5557(11) -0.0253(9) 0.027(3) Uani 0.50 1 d P . .
H17A H 0.3251 0.5226 -0.0815 0.032 Uiso 0.50 1 d PR . .
H17B H 0.4283 0.6307 -0.0231 0.032 Uiso 0.50 1 d PR . .
C18 C 0.253(3) 0.551(2) 0.0320(17) 0.050(7) Uani 0.50 1 d PU . .
H18A H 0.1741 0.5794 0.0251 0.075 Uiso 0.50 1 d PR . .
H18B H 0.2076 0.4751 0.0289 0.075 Uiso 0.50 1 d PR . .
H18C H 0.3108 0.5832 0.0872 0.075 Uiso 0.50 1 d PR . .
N4 N 1.0000 0.5000 0.5000 0.0285(17) Uani 1 2 d S . .
C19 C 1.0199(15) 0.5631(11) 0.4270(8) 0.027(3) Uani 0.50 1 d P . .
H19A H 0.9242 0.5454 0.3934 0.033 Uiso 0.50 1 d PR . .
H19B H 1.0894 0.5463 0.3895 0.033 Uiso 0.50 1 d PR . .
C20 C 1.0821(17) 0.6808(12) 0.4664(10) 0.029(3) Uani 0.50 1 d PU . .
H20A H 1.0955 0.7222 0.4216 0.044 Uiso 0.50 1 d PR . .
H20B H 1.0115 0.6968 0.5035 0.044 Uiso 0.50 1 d PR . .
H20C H 1.1778 0.6977 0.4996 0.044 Uiso 0.50 1 d PR . .
C21 C 1.1375(13) 0.5099(10) 0.5493(8) 0.022(2) Uani 0.50 1 d P . .
H21A H 1.1105 0.4616 0.5889 0.026 Uiso 0.50 1 d PR . .
H21B H 1.1772 0.5805 0.5836 0.026 Uiso 0.50 1 d PR . .
C22 C 1.265(3) 0.491(2) 0.5018(16) 0.027(6) Uani 0.50 1 d PU . .
H22A H 1.3486 0.5010 0.5433 0.040 Uiso 0.50 1 d PR . .
H22B H 1.2300 0.4200 0.4690 0.040 Uiso 0.50 1 d PR . .
H22C H 1.2978 0.5409 0.4635 0.040 Uiso 0.50 1 d PR . .
C23 C 0.9348(15) 0.3775(11) 0.4388(8) 0.026(3) Uani 0.50 1 d P . .
H23A H 1.0095 0.3704 0.4010 0.031 Uiso 0.50 1 d PR . .
H23B H 0.8445 0.3689 0.4034 0.031 Uiso 0.50 1 d PR . .
C24 C 0.8986(19) 0.2905(13) 0.4920(11) 0.034(3) Uani 0.50 1 d PU . .
H24A H 0.8621 0.2224 0.4538 0.052 Uiso 0.50 1 d PR . .
H24B H 0.9890 0.2977 0.5266 0.052 Uiso 0.50 1 d PR . .
H24C H 0.8223 0.2963 0.5290 0.052 Uiso 0.50 1 d PR . .
C25 C 0.8813(13) 0.5092(9) 0.5536(8) 0.020(2) Uani 0.50 1 d P . .
H25A H 0.9162 0.5803 0.5870 0.024 Uiso 0.50 1 d PR . .
H25B H 0.8705 0.4618 0.5937 0.024 Uiso 0.50 1 d PR . .
C26 C 0.722(3) 0.4883(19) 0.5087(16) 0.023(5) Uani 0.50 1 d PU . .
H26A H 0.6556 0.4976 0.5514 0.034 Uiso 0.50 1 d PR . .
H26B H 0.7291 0.5367 0.4699 0.034 Uiso 0.50 1 d PR . .
H26C H 0.6827 0.4165 0.4767 0.034 Uiso 0.50 1 d PR . .
N5 N 0.7810(6) 0.0919(4) 0.8527(3) 0.0264(11) Uani 1 1 d D . .
C27 C 0.7460(10) 0.0507(6) 0.7556(5) 0.0287(17) Uani 0.808(6) 1 d PD A 1
H27A H 0.6345 0.0244 0.7415 0.034 Uiso 0.808(6) 1 calc PR A 1
H27B H 0.7790 -0.0111 0.7411 0.034 Uiso 0.808(6) 1 calc PR A 1
C28 C 0.817(2) 0.1287(7) 0.6969(7) 0.040(3) Uani 0.808(6) 1 d PD A 1
H28A H 0.7861 0.0930 0.6362 0.060 Uiso 0.808(6) 1 calc PR A 1
H28B H 0.9279 0.1536 0.7081 0.060 Uiso 0.808(6) 1 calc PR A 1
H28C H 0.7830 0.1895 0.7086 0.060 Uiso 0.808(6) 1 calc PR A 1
C29 C 0.7313(9) 0.1835(6) 0.8837(6) 0.0279(17) Uani 0.808(6) 1 d PD A 1
H29A H 0.7843 0.2432 0.8549 0.033 Uiso 0.808(6) 1 calc PR A 1
H29B H 0.7611 0.2078 0.9468 0.033 Uiso 0.808(6) 1 calc PR A 1
C30 C 0.5616(10) 0.1550(9) 0.8658(9) 0.040(3) Uani 0.808(6) 1 d PD A 1
H30A H 0.5347 0.2176 0.8867 0.060 Uiso 0.808(6) 1 calc PR A 1
H30B H 0.5086 0.0975 0.8958 0.060 Uiso 0.808(6) 1 calc PR A 1
H30C H 0.5316 0.1315 0.8034 0.060 Uiso 0.808(6) 1 calc PR A 1
C31 C 0.9550(8) 0.1355(6) 0.8734(6) 0.0276(17) Uani 0.808(6) 1 d PD A 1
H31A H 0.9977 0.1983 0.8460 0.033 Uiso 0.808(6) 1 calc PR A 1
H31B H 0.9797 0.1600 0.9368 0.033 Uiso 0.808(6) 1 calc PR A 1
C32 C 1.0322(12) 0.0563(10) 0.8435(11) 0.046(3) Uani 0.808(6) 1 d PD A 1
H32A H 1.1419 0.0903 0.8591 0.069 Uiso 0.808(6) 1 calc PR A 1
H32B H 1.0112 0.0330 0.7805 0.069 Uiso 0.808(6) 1 calc PR A 1
H32C H 0.9931 -0.0054 0.8714 0.069 Uiso 0.808(6) 1 calc PR A 1
C33 C 0.7147(9) -0.0007(6) 0.8961(5) 0.0296(17) Uani 0.808(6) 1 d PD A 1
H33A H 0.7631 -0.0536 0.8775 0.035 Uiso 0.808(6) 1 calc PR A 1
H33B H 0.6053 -0.0346 0.8754 0.035 Uiso 0.808(6) 1 calc PR A 1
C34 C 0.731(2) 0.0247(9) 0.9947(7) 0.038(3) Uani 0.808(6) 1 d PD A 1
H34A H 0.6839 -0.0409 1.0168 0.057 Uiso 0.808(6) 1 calc PR A 1
H34B H 0.6813 0.0755 1.0144 0.057 Uiso 0.808(6) 1 calc PR A 1
H34C H 0.8391 0.0558 1.0164 0.057 Uiso 0.808(6) 1 calc PR A 1
C27A C 0.833(4) 0.1853(19) 0.8070(19) 0.0287(17) Uani 0.192(6) 1 d PD A 2
H27C H 0.7707 0.2306 0.8207 0.034 Uiso 0.192(6) 1 calc PR A 2
H27D H 0.9400 0.2289 0.8275 0.034 Uiso 0.192(6) 1 calc PR A 2
C28A C 0.817(12) 0.148(3) 0.715(4) 0.040(3) Uani 0.192(6) 1 d PD A 2
H28D H 0.8506 0.2095 0.6863 0.060 Uiso 0.192(6) 1 calc PR A 2
H28E H 0.7109 0.1057 0.6952 0.060 Uiso 0.192(6) 1 calc PR A 2
H28F H 0.8802 0.1046 0.7020 0.060 Uiso 0.192(6) 1 calc PR A 2
C29A C 0.6060(18) 0.051(2) 0.839(2) 0.0279(17) Uani 0.192(6) 1 d PD A 2
H29C H 0.5767 0.0245 0.7757 0.033 Uiso 0.192(6) 1 calc PR A 2
H29D H 0.5685 -0.0109 0.8671 0.033 Uiso 0.192(6) 1 calc PR A 2
C30A C 0.517(6) 0.124(4) 0.868(5) 0.040(3) Uani 0.192(6) 1 d PD A 2
H30D H 0.4083 0.0829 0.8554 0.060 Uiso 0.192(6) 1 calc PR A 2
H30E H 0.5446 0.1831 0.8371 0.060 Uiso 0.192(6) 1 calc PR A 2
H30F H 0.5419 0.1509 0.9305 0.060 Uiso 0.192(6) 1 calc PR A 2
C31A C 0.816(3) -0.0077(17) 0.830(2) 0.0276(17) Uani 0.192(6) 1 d PD A 2
H31C H 0.7832 -0.0407 0.7680 0.033 Uiso 0.192(6) 1 calc PR A 2
H31D H 0.7657 -0.0598 0.8659 0.033 Uiso 0.192(6) 1 calc PR A 2
C32A C 0.988(4) 0.029(6) 0.848(6) 0.046(3) Uani 0.192(6) 1 d PD A 2
H32D H 1.0210 -0.0321 0.8352 0.069 Uiso 0.192(6) 1 calc PR A 2
H32E H 1.0187 0.0632 0.9091 0.069 Uiso 0.192(6) 1 calc PR A 2
H32F H 1.0359 0.0806 0.8115 0.069 Uiso 0.192(6) 1 calc PR A 2
C33A C 0.801(4) 0.131(2) 0.9508(11) 0.0296(17) Uani 0.192(6) 1 d PD A 2
H33C H 0.9099 0.1723 0.9682 0.035 Uiso 0.192(6) 1 calc PR A 2
H33D H 0.7462 0.1816 0.9629 0.035 Uiso 0.192(6) 1 calc PR A 2
C34A C 0.749(11) 0.050(5) 1.010(4) 0.038(3) Uani 0.192(6) 1 d PD A 2
H34D H 0.7716 0.0875 1.0704 0.057 Uiso 0.192(6) 1 calc PR A 2
H34E H 0.8028 0.0000 1.0002 0.057 Uiso 0.192(6) 1 calc PR A 2
H34F H 0.6396 0.0117 0.9969 0.057 Uiso 0.192(6) 1 calc PR A 2
N6 N 0.0047(8) 0.4048(7) 0.8173(6) 0.056(2) Uani 1 1 d . . .
C35 C 0.0401(8) 0.4953(7) 0.8225(6) 0.0408(18) Uani 1 1 d . . .
C36 C 0.0800(9) 0.6096(7) 0.8294(7) 0.048(2) Uani 1 1 d . . .
H36A H 0.0439 0.6243 0.7753 0.072 Uiso 1 1 calc R . .
H36B H 0.1905 0.6445 0.8402 0.072 Uiso 1 1 calc R . .
H36C H 0.0326 0.6370 0.8774 0.072 Uiso 1 1 calc R . .
N7 N 0.2861(11) 1.0126(8) 0.6723(6) 0.065(2) Uani 1 1 d . . .
C37 C 0.2529(9) 0.9466(7) 0.7111(6) 0.0433(19) Uani 1 1 d . . .
C38 C 0.2066(10) 0.8614(7) 0.7603(6) 0.047(2) Uani 1 1 d . . .
H38A H 0.1088 0.8564 0.7817 0.070 Uiso 1 1 calc R . .
H38B H 0.2831 0.8764 0.8094 0.070 Uiso 1 1 calc R . .
H38C H 0.1967 0.7938 0.7228 0.070 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C9 W1 C10 79.8(2) . .
C9 W1 S1 132.89(16) . .
C10 W1 S1 81.18(16) . .
C9 W1 S2 80.22(16) . .
C10 W1 S2 130.51(15) . .
S1 W1 S2 80.26(6) . .
C9 W1 S4 81.19(15) . .
C10 W1 S4 132.98(15) . .
S1 W1 S4 139.75(6) . .
S2 W1 S4 87.28(5) . .
C9 W1 S3 133.13(16) . .
C10 W1 S3 82.21(15) . .
S1 W1 S3 85.67(6) . .
S2 W1 S3 140.83(5) . .
S4 W1 S3 80.26(5) . .
C1 S1 W1 110.7(2) . .
C2 S2 W1 110.7(2) . .
C3 S3 W1 111.0(2) . .
C4 S4 W1 110.7(2) . .
C2 C1 C5 124.1(6) . .
C2 C1 S1 119.2(5) . .
C5 C1 S1 116.7(5) . .
C1 C2 C6 125.3(6) . .
C1 C2 S2 118.6(5) . .
C6 C2 S2 116.1(5) . .
C4 C3 C7 125.5(6) . .
C4 C3 S3 118.8(4) . .
C7 C3 S3 115.6(5) . .
C3 C4 C8 125.3(5) . .
C3 C4 S4 119.2(4) . .
C8 C4 S4 115.4(5) . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 W1 177.5(5) . .
N2 C10 W1 178.4(5) . .
C13 N3 C13 180.0(13) 2_665 .
C13 N3 C11 63.1(7) 2_665 .
C13 N3 C11 116.9(7) . .
C13 N3 C11 116.9(7) 2_665 2_665
C13 N3 C11 63.1(7) . 2_665
C11 N3 C11 180.000(2) . 2_665
C13 N3 C15 114.2(7) 2_665 2_665
C13 N3 C15 65.8(7) . 2_665
C11 N3 C15 73.0(7) . 2_665
C11 N3 C15 107.0(7) 2_665 2_665
C13 N3 C15 65.8(7) 2_665 .
C13 N3 C15 114.2(7) . .
C11 N3 C15 107.0(7) . .
C11 N3 C15 73.0(7) 2_665 .
C15 N3 C15 180.0(9) 2_665 .
C13 N3 C17 105.3(7) 2_665 2_665
C13 N3 C17 74.7(7) . 2_665
C11 N3 C17 72.6(8) . 2_665
C11 N3 C17 107.4(8) 2_665 2_665
C15 N3 C17 105.1(7) 2_665 2_665
C15 N3 C17 74.9(7) . 2_665
C13 N3 C17 74.7(7) 2_665 .
C13 N3 C17 105.3(7) . .
C11 N3 C17 107.4(8) . .
C11 N3 C17 72.6(8) 2_665 .
C15 N3 C17 74.9(7) 2_665 .
C15 N3 C17 105.1(7) . .
C17 N3 C17 180.000(2) 2_665 .
N3 C11 C12 115.2(12) . .
N3 C11 C13 56.6(7) . 2_665
C12 C11 C13 137.0(16) . 2_665
N3 C11 C16 103.2(10) . 2_665
C13 C11 C16 134.9(14) 2_665 2_665
N3 C11 C15 54.7(6) . 2_665
C12 C11 C15 60.5(10) . 2_665
C13 C11 C15 96.7(10) 2_665 2_665
C16 C11 C15 48.8(9) 2_665 2_665
N3 C11 C17 57.3(6) . 2_665
C12 C11 C17 120.1(13) . 2_665
C13 C11 C17 91.9(10) 2_665 2_665
C16 C11 C17 110.8(11) 2_665 2_665
C15 C11 C17 87.1(8) 2_665 2_665
N3 C11 H11A 108.4 . .
C12 C11 H11A 107.6 . .
C13 C11 H11A 114.9 2_665 .
C16 C11 H11A 109.6 2_665 .
C15 C11 H11A 126.6 2_665 .
C17 C11 H11A 52.0 2_665 .
N3 C11 H11B 108.5 . .
C12 C11 H11B 109.2 . .
C13 C11 H11B 52.5 2_665 .
C16 C11 H11B 119.0 2_665 .
C15 C11 H11B 125.7 2_665 .
C17 C11 H11B 130.2 2_665 .
H11A C11 H11B 107.6 . .
C16 C12 C11 120(5) 2_665 .
C16 C12 C15 56(4) 2_665 2_665
C11 C12 C15 68.2(10) . 2_665
C16 C12 H12A 126.0 2_665 .
C11 C12 H12A 110.1 . .
C15 C12 H12A 177.9 2_665 .
C11 C12 H12B 109.9 . .
C15 C12 H12B 72.4 2_665 .
H12A C12 H12B 109.5 . .
C16 C12 H12C 72.9 2_665 .
C11 C12 H12C 108.4 . .
C15 C12 H12C 70.3 2_665 .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 C11 60.3(7) . 2_665
N3 C13 C14 111.1(12) . .
C11 C13 C14 129.1(14) 2_665 .
N3 C13 C15 60.2(7) . 2_665
C11 C13 C15 101.4(11) 2_665 2_665
C14 C13 C15 117.2(13) . 2_665
N3 C13 C17 57.5(6) . 2_665
C11 C13 C17 95.2(10) 2_665 2_665
C14 C13 C17 53.7(10) . 2_665
C15 C13 C17 92.3(9) 2_665 2_665
N3 C13 C18 104.1(11) . 2_665
C11 C13 C18 125.2(14) 2_665 2_665
C15 C13 C18 115.2(12) 2_665 2_665
C17 C13 C18 46.7(9) 2_665 2_665
N3 C13 H13A 111.3 . .
C11 C13 H13A 124.0 2_665 .
C14 C13 H13A 106.3 . .
C15 C13 H13A 51.7 2_665 .
C17 C13 H13A 128.5 2_665 .
C18 C13 H13A 110.8 2_665 .
N3 C13 H13B 110.7 . .
C11 C13 H13B 50.5 2_665 .
C14 C13 H13B 108.5 . .
C15 C13 H13B 133.6 2_665 .
C17 C13 H13B 122.3 2_665 .
C18 C13 H13B 111.1 2_665 .
H13A C13 H13B 108.9 . .
C18 C14 C13 149(6) 2_665 .
C18 C14 C17 75(6) 2_665 2_665
C13 C14 C17 74.0(12) . 2_665
C18 C14 H14A 94.5 2_665 .
C13 C14 H14A 116.3 . .
C17 C14 H14A 168.6 2_665 .
C18 C14 H14B 63.6 2_665 .
C13 C14 H14B 107.1 . .
C17 C14 H14B 70.1 2_665 .
H14A C14 H14B 109.5 . .
C18 C14 H14C 56.9 2_665 .
C13 C14 H14C 104.8 . .
C17 C14 H14C 61.2 2_665 .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 N3 116.9(11) . .
C16 C15 C13 131.3(14) . 2_665
N3 C15 C13 54.0(6) . 2_665
N3 C15 C12 103.5(10) . 2_665
C13 C15 C12 129.8(13) 2_665 2_665
C16 C15 C11 65.0(10) . 2_665
N3 C15 C11 52.3(6) . 2_665
C13 C15 C11 93.4(9) 2_665 2_665
C12 C15 C11 51.3(9) 2_665 2_665
C16 C15 C17 130.3(13) . 2_665
N3 C15 C17 54.8(6) . 2_665
C13 C15 C17 86.5(9) 2_665 2_665
C12 C15 C17 118.3(11) 2_665 2_665
C11 C15 C17 84.8(8) 2_665 2_665
C16 C15 H15A 109.0 . .
N3 C15 H15A 108.1 . .
C13 C15 H15A 54.2 2_665 .
C12 C15 H15A 121.4 2_665 .
C11 C15 H15A 133.4 2_665 .
C17 C15 H15A 120.2 2_665 .
C16 C15 H15B 107.0 . .
N3 C15 H15B 108.1 . .
C13 C15 H15B 121.5 2_665 .
C12 C15 H15B 107.8 2_665 .
C11 C15 H15B 118.8 2_665 .
C17 C15 H15B 53.4 2_665 .
H15A C15 H15B 107.3 . .
C12 C16 C15 109(5) 2_665 .
C12 C16 C11 47(4) 2_665 2_665
C15 C16 C11 66.1(10) . 2_665
C12 C16 H16A 133.3 2_665 .
C15 C16 H16A 109.6 . .
C11 C16 H16A 172.2 2_665 .
C12 C16 H16B 81.2 2_665 .
C15 C16 H16B 108.4 . .
C11 C16 H16B 78.3 2_665 .
H16A C16 H16B 109.5 . .
C15 C16 H16C 110.4 . .
C11 C16 H16C 67.4 2_665 .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 N3 117.2(12) . .
C14 C17 N3 100.0(11) 2_665 .
C18 C17 C11 129.7(13) . 2_665
C14 C17 C11 120.0(12) 2_665 2_665
N3 C17 C11 50.2(6) . 2_665
C18 C17 C13 69.6(12) . 2_665
C14 C17 C13 52.3(10) 2_665 2_665
N3 C17 C13 47.8(5) . 2_665
C11 C17 C13 84.2(8) 2_665 2_665
C18 C17 C15 133.9(13) . 2_665
C14 C17 C15 123.3(11) 2_665 2_665
N3 C17 C15 50.3(5) . 2_665
C11 C17 C15 80.1(8) 2_665 2_665
C13 C17 C15 82.2(7) 2_665 2_665
C18 C17 H17A 102.6 . .
C14 C17 H17A 112.0 2_665 .
N3 C17 H17A 111.7 . .
C11 C17 H17A 61.6 2_665 .
C13 C17 H17A 128.5 2_665 .
C15 C17 H17A 123.4 2_665 .
C18 C17 H17B 103.2 . .
C14 C17 H17B 111.6 2_665 .
N3 C17 H17B 111.9 . .
C11 C17 H17B 127.1 2_665 .
C13 C17 H17B 122.0 2_665 .
C15 C17 H17B 61.9 2_665 .
H17A C17 H17B 109.4 . .
C14 C18 C17 88(6) 2_665 .
C17 C18 C13 63.8(11) . 2_665
C14 C18 H18A 145.7 2_665 .
C17 C18 H18A 126.5 . .
C13 C18 H18A 169.3 2_665 .
C14 C18 H18B 58.9 2_665 .
C17 C18 H18B 100.7 . .
C13 C18 H18B 68.7 2_665 .
H18A C18 H18B 109.5 . .
C14 C18 H18C 55.6 2_665 .
C17 C18 H18C 100.2 . .
C13 C18 H18C 62.7 2_665 .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C21 N4 C21 180.000(4) 2_766 .
C21 N4 C25 113.3(7) 2_766 2_766
C21 N4 C25 66.7(7) . 2_766
C21 N4 C25 66.7(7) 2_766 .
C21 N4 C25 113.3(7) . .
C25 N4 C25 180.000(4) 2_766 .
C21 N4 C19 64.3(7) 2_766 .
C21 N4 C19 115.7(7) . .
C25 N4 C19 65.9(7) 2_766 .
C25 N4 C19 114.1(7) . .
C21 N4 C19 115.7(7) 2_766 2_766
C21 N4 C19 64.3(7) . 2_766
C25 N4 C19 114.1(7) 2_766 2_766
C25 N4 C19 65.9(7) . 2_766
C19 N4 C19 180.0(9) . 2_766
C21 N4 C23 73.2(7) 2_766 .
C21 N4 C23 106.8(7) . .
C25 N4 C23 72.9(6) 2_766 .
C25 N4 C23 107.1(6) . .
C19 N4 C23 98.0(7) . .
C19 N4 C23 82.0(7) 2_766 .
C21 N4 C23 106.8(7) 2_766 2_766
C21 N4 C23 73.2(7) . 2_766
C25 N4 C23 107.1(6) 2_766 2_766
C25 N4 C23 72.9(6) . 2_766
C19 N4 C23 82.0(7) . 2_766
C19 N4 C23 98.0(7) 2_766 2_766
C23 N4 C23 180.0(6) . 2_766
C20 C19 N4 108.7(10) . .
C20 C19 C21 119.8(11) . 2_766
N4 C19 C21 55.1(6) . 2_766
C20 C19 C25 118.3(11) . 2_766
N4 C19 C25 55.0(6) . 2_766
C21 C19 C25 98.0(10) 2_766 2_766
C20 C19 H19A 110.1 . .
N4 C19 H19A 110.1 . .
C21 C19 H19A 55.3 2_766 .
C25 C19 H19A 131.5 2_766 .
C20 C19 H19B 109.4 . .
N4 C19 H19B 110.1 . .
C21 C19 H19B 130.7 2_766 .
C25 C19 H19B 55.6 2_766 .
H19A C19 H19B 108.5 . .
C24 C20 C19 134(2) 2_766 .
C24 C20 C23 56(2) 2_766 2_766
C19 C20 C23 78.5(9) . 2_766
C24 C20 H20A 115.6 2_766 .
C19 C20 H20A 110.2 . .
C23 C20 H20A 171.3 2_766 .
C24 C20 H20B 55.4 2_766 .
C19 C20 H20B 108.8 . .
C23 C20 H20B 65.8 2_766 .
H20A C20 H20B 109.5 . .
C24 C20 H20C 55.3 2_766 .
C19 C20 H20C 109.5 . .
C23 C20 H20C 67.0 2_766 .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 C22 119.0(13) . .
N4 C21 C19 60.6(7) . 2_766
C22 C21 C19 135.5(14) . 2_766
N4 C21 C25 57.2(6) . 2_766
C22 C21 C25 62.0(11) . 2_766
C19 C21 C25 104.3(9) 2_766 2_766
N4 C21 C26 114.2(12) . 2_766
C19 C21 C26 144.3(13) 2_766 2_766
C25 C21 C26 57.2(10) 2_766 2_766
N4 C21 C23 59.3(6) . 2_766
C22 C21 C23 131.5(13) . 2_766
C19 C21 C23 88.8(9) 2_766 2_766
C25 C21 C23 93.4(8) 2_766 2_766
C26 C21 C23 120.1(12) 2_766 2_766
N4 C21 H21A 107.5 . .
C22 C21 H21A 108.1 . .
C19 C21 H21A 47.2 2_766 .
C25 C21 H21A 131.8 2_766 .
C26 C21 H21A 119.3 2_766 .
C23 C21 H21A 118.6 2_766 .
N4 C21 H21B 107.5 . .
C22 C21 H21B 107.3 . .
C19 C21 H21B 115.0 2_766 .
C25 C21 H21B 121.1 2_766 .
C26 C21 H21B 100.4 2_766 .
C23 C21 H21B 48.2 2_766 .
H21A C21 H21B 107.0 . .
C26 C22 C21 105(10) 2_766 .
C26 C22 C25 75(9) 2_766 2_766
C21 C22 C25 61.4(13) . 2_766
C26 C22 H22A 104.7 2_766 .
C21 C22 H22A 109.1 . .
C25 C22 H22A 169.2 2_766 .
C26 C22 H22B 118.6 2_766 .
C21 C22 H22B 109.3 . .
C25 C22 H22B 79.7 2_766 .
H22A C22 H22B 109.5 . .
C21 C22 H22C 110.0 . .
C25 C22 H22C 71.4 2_766 .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 N4 112.8(10) . .
N4 C23 C20 90.8(8) . 2_766
C24 C23 C21 126.3(10) . 2_766
N4 C23 C21 47.5(5) . 2_766
C20 C23 C21 111.8(9) 2_766 2_766
C24 C23 C25 126.5(11) . 2_766
N4 C23 C25 48.1(5) . 2_766
C20 C23 C25 111.7(9) 2_766 2_766
C21 C23 C25 80.6(7) 2_766 2_766
C24 C23 H23A 109.5 . .
N4 C23 H23A 108.7 . .
C20 C23 H23A 119.2 2_766 .
C21 C23 H23A 123.9 2_766 .
C25 C23 H23A 60.7 2_766 .
C24 C23 H23B 108.8 . .
N4 C23 H23B 109.0 . .
C20 C23 H23B 119.2 2_766 .
C21 C23 H23B 61.6 2_766 .
C25 C23 H23B 124.5 2_766 .
H23A C23 H23B 107.8 . .
C20 C24 C23 102(2) 2_766 .
C20 C24 H24A 148.4 2_766 .
C23 C24 H24A 109.3 . .
C20 C24 H24B 57.1 2_766 .
C23 C24 H24B 109.2 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 58.8 2_766 .
C23 C24 H24C 109.9 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N4 C25 C26 118.6(12) . .
N4 C25 C21 56.0(6) . 2_766
C26 C25 C21 62.8(11) . 2_766
N4 C25 C22 112.5(12) . 2_766
C21 C25 C22 56.7(12) 2_766 2_766
N4 C25 C19 59.1(6) . 2_766
C26 C25 C19 136.0(13) . 2_766
C21 C25 C19 102.6(9) 2_766 2_766
C22 C25 C19 143.9(13) 2_766 2_766
N4 C25 C23 59.0(6) . 2_766
C26 C25 C23 131.7(13) . 2_766
C21 C25 C23 92.3(8) 2_766 2_766
C22 C25 C23 119.8(12) 2_766 2_766
C19 C25 C23 87.3(8) 2_766 2_766
N4 C25 H25A 107.5 . .
C26 C25 H25A 107.0 . .
C21 C25 H25A 120.2 2_766 .
C22 C25 H25A 100.6 2_766 .
C19 C25 H25A 115.5 2_766 .
C23 C25 H25A 48.5 2_766 .
N4 C25 H25B 108.0 . .
C26 C25 H25B 108.1 . .
C21 C25 H25B 132.6 2_766 .
C22 C25 H25B 120.2 2_766 .
C19 C25 H25B 49.2 2_766 .
C23 C25 H25B 118.4 2_766 .
H25A C25 H25B 107.1 . .
C22 C26 C25 93(9) 2_766 .
C22 C26 C21 63(9) 2_766 2_766
C25 C26 C21 60.0(11) . 2_766
C22 C26 H26A 114.2 2_766 .
C25 C26 H26A 109.9 . .
C21 C26 H26A 168.3 2_766 .
C25 C26 H26B 109.9 . .
C21 C26 H26B 71.4 2_766 .
H26A C26 H26B 109.5 . .
C22 C26 H26C 119.8 2_766 .
C25 C26 H26C 108.7 . .
C21 C26 H26C 80.5 2_766 .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 N5 C33 113.6(6) . .
C29 N5 C31A 172.1(14) . .
C33 N5 C31A 58.4(14) . .
C29 N5 C27A 63.0(14) . .
C33 N5 C27A 174.4(15) . .
C31A N5 C27A 124.9(19) . .
C29 N5 C27 113.5(6) . .
C33 N5 C27 107.4(5) . .
C31A N5 C27 70.6(15) . .
C27A N5 C27 71.3(13) . .
C29 N5 C33A 63.9(14) . .
C33 N5 C33A 70.7(12) . .
C31A N5 C33A 111(2) . .
C27A N5 C33A 110.2(18) . .
C27 N5 C33A 174.8(15) . .
C29 N5 C31 105.5(5) . .
C33 N5 C31 109.1(6) . .
C31A N5 C31 78.9(12) . .
C27A N5 C31 76.3(15) . .
C27 N5 C31 107.5(6) . .
C33A N5 C31 77.7(14) . .
C29 N5 C29A 72.0(12) . .
C33 N5 C29A 69.6(14) . .
C31A N5 C29A 103.2(17) . .
C27A N5 C29A 105(2) . .
C27 N5 C29A 76.5(14) . .
C33A N5 C29A 98.3(19) . .
C31 N5 C29A 175.9(14) . .
N5 C27 C28 117.2(7) . .
N5 C27 H27A 108.0 . .
C28 C27 H27A 108.0 . .
N5 C27 H27B 108.0 . .
C28 C27 H27B 108.0 . .
H27A C27 H27B 107.2 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 C30 112.5(7) . .
N5 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
N5 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N5 114.8(7) . .
C32 C31 H31A 108.6 . .
N5 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
N5 C31 H31B 108.6 . .
H31A C31 H31B 107.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C33 C34 115.8(7) . .
N5 C33 H33A 108.3 . .
C34 C33 H33A 108.3 . .
N5 C33 H33B 108.3 . .
C34 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C28A C27A N5 110(2) . .
C28A C27A H27C 109.7 . .
N5 C27A H27C 109.7 . .
C28A C27A H27D 109.7 . .
N5 C27A H27D 109.7 . .
H27C C27A H27D 108.2 . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C30A C29A N5 122(3) . .
C30A C29A H29C 106.9 . .
N5 C29A H29C 106.9 . .
C30A C29A H29D 106.9 . .
N5 C29A H29D 106.9 . .
H29C C29A H29D 106.7 . .
C29A C30A H30D 109.5 . .
C29A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C29A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
N5 C31A C32A 104(3) . .
N5 C31A H31C 110.9 . .
C32A C31A H31C 110.9 . .
N5 C31A H31D 110.9 . .
C32A C31A H31D 110.9 . .
H31C C31A H31D 108.9 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C34A C33A N5 119(4) . .
C34A C33A H33C 107.5 . .
N5 C33A H33C 107.5 . .
C34A C33A H33D 107.5 . .
N5 C33A H33D 107.5 . .
H33C C33A H33D 107.0 . .
C33A C34A H34D 109.5 . .
C33A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C33A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
N6 C35 C36 178.2(8) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N7 C37 C38 178.7(10) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C9 2.132(6) .
W1 C10 2.136(6) .
W1 S1 2.3458(15) .
W1 S2 2.3544(15) .
W1 S4 2.3576(15) .
W1 S3 2.3606(15) .
S1 C1 1.751(6) .
S2 C2 1.751(6) .
S3 C3 1.750(6) .
S4 C4 1.759(6) .
N1 C9 1.168(8) .
N2 C10 1.161(8) .
C1 C2 1.338(9) .
C1 C5 1.509(9) .
C2 C6 1.499(9) .
C3 C4 1.340(9) .
C3 C7 1.505(8) .
C4 C8 1.513(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N3 C13 1.437(13) 2_665
N3 C13 1.437(13) .
N3 C11 1.494(13) .
N3 C11 1.494(13) 2_665
N3 C15 1.543(12) 2_665
N3 C15 1.543(12) .
N3 C17 1.637(13) 2_665
N3 C17 1.637(13) .
C11 C12 1.52(2) .
C11 C13 1.534(18) 2_665
C11 C16 1.79(3) 2_665
C11 C15 1.807(18) 2_665
C11 C17 1.86(2) 2_665
C11 H11A 0.9599 .
C11 H11B 0.9601 .
C12 C16 0.46(3) 2_665
C12 C15 1.69(2) 2_665
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C11 1.534(18) 2_665
C13 C14 1.54(3) .
C13 C15 1.621(19) 2_665
C13 C17 1.871(19) 2_665
C13 C18 1.95(3) 2_665
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C14 C18 0.47(3) 2_665
C14 C17 1.57(3) 2_665
C14 H14A 0.9601 .
C14 H14B 0.9601 .
C14 H14C 0.9601 .
C15 C16 1.49(2) .
C15 C13 1.621(19) 2_665
C15 C12 1.69(2) 2_665
C15 C11 1.807(18) 2_665
C15 C17 1.935(19) 2_665
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C16 C12 0.46(3) 2_665
C16 C11 1.79(3) 2_665
C16 H16A 0.9601 .
C16 H16B 0.9601 .
C16 H16C 0.9599 .
C17 C18 1.52(3) .
C17 C14 1.57(3) 2_665
C17 C11 1.86(2) 2_665
C17 C13 1.871(19) 2_665
C17 C15 1.935(19) 2_665
C17 H17A 0.9600 .
C17 H17B 0.9599 .
C18 C14 0.47(3) 2_665
C18 C13 1.95(3) 2_665
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9599 .
N4 C21 1.437(12) 2_766
N4 C21 1.437(12) .
N4 C25 1.457(11) 2_766
N4 C25 1.457(11) .
N4 C19 1.526(13) .
N4 C19 1.526(13) 2_766
N4 C23 1.677(12) .
N4 C23 1.677(12) 2_766
C19 C20 1.52(2) .
C19 C21 1.578(18) 2_766
C19 C25 1.624(18) 2_766
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C20 C24 0.688(18) 2_766
C20 C23 1.79(2) 2_766
C20 H20A 0.9598 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.51(3) .
C21 C19 1.578(18) 2_766
C21 C25 1.591(16) 2_766
C21 C26 1.64(3) 2_766
C21 C23 1.866(19) 2_766
C21 H21A 0.9601 .
C21 H21B 0.9601 .
C22 C26 0.34(4) 2_766
C22 C25 1.60(3) 2_766
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.52(2) .
C23 C20 1.79(2) 2_766
C23 C21 1.866(19) 2_766
C23 C25 1.870(18) 2_766
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C24 C20 0.688(18) 2_766
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9599 .
C25 C26 1.54(3) .
C25 C21 1.591(16) 2_766
C25 C22 1.60(3) 2_766
C25 C19 1.624(18) 2_766
C25 C23 1.870(18) 2_766
C25 H25A 0.9599 .
C25 H25B 0.9600 .
C26 C22 0.34(4) 2_766
C26 C21 1.64(3) 2_766
C26 H26A 0.9601 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N5 C29 1.494(8) .
N5 C33 1.494(8) .
N5 C31A 1.496(15) .
N5 C27A 1.510(15) .
N5 C27 1.520(8) .
N5 C33A 1.531(15) .
N5 C31 1.542(8) .
N5 C29A 1.544(15) .
C27 C28 1.523(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.515(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.521(13) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.524(11) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C27A C28A 1.43(7) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A C30A 1.525(17) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31A C32A 1.524(17) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A C34A 1.524(17) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
N6 C35 1.150(11) .
C35 C36 1.455(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N7 C37 1.133(12) .
C37 C38 1.455(13) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
