# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_W2-2
_database_code_depnum_ccdc_archive 'CCDC 1584131'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H62 N2 O6 W2'
_chemical_formula_moiety         'C36 H62 N2 O6 W2'
_chemical_formula_weight         986.60
_chemical_melting_point          140

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.8904(18)
_cell_length_b                   16.4256(14)
_cell_length_c                   13.4978(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.8126(18)
_cell_angle_gamma                90.0000
_cell_volume                     4009.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6913
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952.00
_exptl_absorpt_coefficient_mu    5.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_T_max  0.630

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            21060
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4601
_reflns_number_gt                4347
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0122
_refine_ls_wR_factor_ref         0.0315
_refine_ls_wR_factor_gt          0.0313
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4601
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0170P)²+1.2510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.005
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.00048(2) 0.74313(2) 0.34940(2) 0.01039(3) Uani 1 8 d . . .
O1 O 0.91592(7) 0.77368(7) 0.38748(9) 0.0191(2) Uani 1 8 d . . .
O2 O 1.05316(6) 0.66898(7) 0.45600(8) 0.0161(2) Uani 1 8 d . . .
O3 O 0.93061(6) 0.67983(6) 0.23209(8) 0.0143(2) Uani 1 8 d . . .
N1 N 1.04784(7) 0.83697(7) 0.36432(10) 0.0128(3) Uani 1 8 d . . .
C1 C 1.08008(9) 0.90824(9) 0.34437(11) 0.0132(3) Uani 1 8 d . . .
C2 C 1.15551(9) 0.92011(10) 0.39596(12) 0.0167(3) Uani 1 8 d . . .
C3 C 1.19279(9) 0.98866(10) 0.37881(13) 0.0185(3) Uani 1 8 d . . .
C4 C 1.15518(10) 1.04747(10) 0.30908(13) 0.0180(3) Uani 1 8 d . . .
C5 C 1.08037(9) 1.03790(9) 0.26028(12) 0.0160(3) Uani 1 8 d . . .
C6 C 1.04064(9) 0.96926(9) 0.27598(12) 0.0128(3) Uani 1 8 d . . .
C7 C 0.87761(10) 0.83259(10) 0.43250(12) 0.0179(3) Uani 1 8 d . . .
C8 C 0.92478(10) 0.90841(10) 0.46765(13) 0.0212(4) Uani 1 8 d . . .
C9 C 0.80647(11) 0.85437(12) 0.34895(15) 0.0291(4) Uani 1 8 d . . .
C10 C 0.85843(11) 0.79140(11) 0.52283(13) 0.0235(4) Uani 1 8 d . . .
C11 C 1.06684(10) 0.66801(10) 0.56734(12) 0.0178(3) Uani 1 8 d . . .
C12 C 1.07576(12) 0.75387(10) 0.61235(14) 0.0249(4) Uani 1 8 d . . .
C13 C 1.13843(10) 0.62066(11) 0.61122(14) 0.0255(4) Uani 1 8 d . . .
C14 C 1.00263(10) 0.62317(11) 0.59009(14) 0.0245(4) Uani 1 8 d . . .
C15 C 0.86754(9) 0.62547(10) 0.21367(12) 0.0167(3) Uani 1 8 d . . .
C16 C 0.88691(11) 0.54568(10) 0.16968(14) 0.0254(4) Uani 1 8 d . . .
C17 C 0.80186(10) 0.66832(12) 0.13945(14) 0.0272(4) Uani 1 8 d . . .
C18 C 0.85188(10) 0.60721(10) 0.31635(13) 0.0212(4) Uani 1 8 d . . .
H1 H 1.1814 0.88013 0.44363 0.0229 Uani 1 8 calc R . .
H2 H 1.24374 0.99558 0.41439 0.0248 Uani 1 8 calc R . .
H3 H 1.18069 1.0939 0.29504 0.0247 Uani 1 8 calc R . .
H4 H 1.05499 1.07929 0.2145 0.0223 Uani 1 8 calc R . .
H12A H 1.15017 0.61826 0.68679 0.0348 Uani 1 8 calc R . .
H12B H 1.13247 0.56528 0.58299 0.0348 Uani 1 8 calc R . .
H12C H 1.17871 0.64798 0.5921 0.0348 Uani 1 8 calc R . .
H13A H 1.08491 0.75096 0.68753 0.0343 Uani 1 8 calc R . .
H13B H 1.11761 0.78072 0.59671 0.0343 Uani 1 8 calc R . .
H13C H 1.0305 0.78509 0.58172 0.0343 Uani 1 8 calc R . .
H14A H 1.01028 0.62148 0.66503 0.0338 Uani 1 8 calc R . .
H14B H 0.9563 0.65169 0.55672 0.0338 Uani 1 8 calc R . .
H14C H 1.00003 0.5675 0.56314 0.0338 Uani 1 8 calc R . .
H16A H 0.83229 0.83007 0.55502 0.0320 Uani 1 8 calc R . .
H16B H 0.82672 0.74414 0.4974 0.0320 Uani 1 8 calc R . .
H16C H 0.90399 0.77356 0.57407 0.0320 Uani 1 8 calc R . .
H17A H 0.77858 0.89444 0.37635 0.0397 Uani 1 8 calc R . .
H17B H 0.81871 0.87742 0.28897 0.0397 Uani 1 8 calc R . .
H17C H 0.77645 0.80524 0.32788 0.0397 Uani 1 8 calc R . .
H18A H 0.8976 0.94736 0.49786 0.0290 Uani 1 8 calc R . .
H18B H 0.97093 0.8932 0.51961 0.0290 Uani 1 8 calc R . .
H18C H 0.93614 0.93338 0.40809 0.0290 Uani 1 8 calc R . .
H19A H 0.80932 0.57051 0.30418 0.0296 Uani 1 8 calc R . .
H19B H 0.8953 0.58129 0.36382 0.0296 Uani 1 8 calc R . .
H19C H 0.84099 0.65811 0.34689 0.0296 Uani 1 8 calc R . .
H21A H 0.75824 0.63304 0.12543 0.0381 Uani 1 8 calc R . .
H21B H 0.79191 0.71932 0.17067 0.0381 Uani 1 8 calc R . .
H21C H 0.81317 0.68017 0.0745 0.0381 Uani 1 8 calc R . .
H22A H 0.84479 0.50829 0.15682 0.0349 Uani 1 8 calc R . .
H22B H 0.89838 0.55648 0.10459 0.0349 Uani 1 8 calc R . .
H22C H 0.92999 0.52104 0.21939 0.0349 Uani 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 W1 2.6782(5) yes . 2_755
W1 O1 1.8822(15) yes . .
W1 O2 1.9276(11) yes . .
W1 O3 2.0301(10) yes . .
W1 O3 2.1940(13) yes . 2_755
W1 N1 1.7642(12) yes . .
O1 C7 1.444(2) yes . .
O2 C11 1.4495(19) yes . .
O3 C15 1.452(2) yes . .
N1 C1 1.382(2) yes . .
C1 C2 1.407(2) yes . .
C1 C6 1.419(2) yes . .
C2 C3 1.383(2) yes . .
C3 C4 1.392(2) yes . .
C4 C5 1.385(2) yes . .
C5 C6 1.404(2) yes . .
C6 C6 1.492(2) yes . 2_755
C7 C8 1.525(2) yes . .
C7 C9 1.526(2) yes . .
C7 C10 1.527(3) yes . .
C11 C12 1.526(2) yes . .
C11 C13 1.524(2) yes . .
C11 C14 1.524(3) yes . .
C15 C16 1.526(2) yes . .
C15 C17 1.523(2) yes . .
C15 C18 1.528(3) yes . .
C2 H1 0.950 no . .
C3 H2 0.950 no . .
C4 H3 0.950 no . .
C5 H4 0.950 no . .
C8 H18A 0.980 no . .
C8 H18B 0.980 no . .
C8 H18C 0.980 no . .
C9 H17A 0.980 no . .
C9 H17B 0.980 no . .
C9 H17C 0.980 no . .
C10 H16A 0.980 no . .
C10 H16B 0.980 no . .
C10 H16C 0.980 no . .
C12 H13A 0.980 no . .
C12 H13B 0.980 no . .
C12 H13C 0.980 no . .
C13 H12A 0.980 no . .
C13 H12B 0.980 no . .
C13 H12C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C16 H22A 0.980 no . .
C16 H22B 0.980 no . .
C16 H22C 0.980 no . .
C17 H21A 0.980 no . .
C17 H21B 0.980 no . .
C17 H21C 0.980 no . .
C18 H19A 0.980 no . .
C18 H19B 0.980 no . .
C18 H19C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
W1 W1 O1 120.88(4) yes 2_755 . .
W1 W1 O2 126.89(4) yes 2_755 . .
W1 W1 O3 53.42(4) yes 2_755 . .
W1 W1 O3 47.99(3) yes 2_755 . 2_755
W1 W1 N1 88.32(5) yes 2_755 . .
O1 W1 O2 105.09(5) yes . . .
O1 W1 O3 86.44(5) yes . . .
O1 W1 O3 159.51(5) yes . . 2_755
O1 W1 N1 100.27(6) yes . . .
O2 W1 O3 109.72(5) yes . . .
O2 W1 O3 79.73(5) yes . . 2_755
O2 W1 N1 109.36(5) yes . . .
O3 W1 O3 73.29(4) yes . . 2_755
O3 W1 N1 136.91(5) yes . . .
O3 W1 N1 96.69(6) yes 2_755 . .
W1 O1 C7 149.55(11) yes . . .
W1 O2 C11 132.81(10) yes . . .
W1 O3 W1 78.59(4) yes . . 2_755
W1 O3 C15 139.89(10) yes . . .
W1 O3 C15 141.46(9) yes 2_755 . .
W1 N1 C1 162.87(11) yes . . .
N1 C1 C2 117.48(13) yes . . .
N1 C1 C6 123.17(14) yes . . .
C2 C1 C6 119.35(15) yes . . .
C1 C2 C3 121.47(14) yes . . .
C2 C3 C4 119.56(15) yes . . .
C3 C4 C5 119.61(16) yes . . .
C4 C5 C6 122.41(14) yes . . .
C1 C6 C5 117.54(14) yes . . .
C1 C6 C6 125.52(15) yes . . 2_755
C5 C6 C6 116.83(13) yes . . 2_755
O1 C7 C8 111.07(15) yes . . .
O1 C7 C9 106.71(13) yes . . .
O1 C7 C10 107.63(13) yes . . .
C8 C7 C9 110.42(14) yes . . .
C8 C7 C10 111.45(13) yes . . .
C9 C7 C10 109.41(16) yes . . .
O2 C11 C12 111.64(13) yes . . .
O2 C11 C13 106.30(15) yes . . .
O2 C11 C14 107.49(12) yes . . .
C12 C11 C13 109.50(14) yes . . .
C12 C11 C14 111.66(17) yes . . .
C13 C11 C14 110.10(14) yes . . .
O3 C15 C16 108.52(15) yes . . .
O3 C15 C17 107.49(13) yes . . .
O3 C15 C18 109.27(12) yes . . .
C16 C15 C17 112.48(13) yes . . .
C16 C15 C18 108.38(14) yes . . .
C17 C15 C18 110.65(15) yes . . .
C1 C2 H1 119.259 no . . .
C3 C2 H1 119.275 no . . .
C2 C3 H2 120.226 no . . .
C4 C3 H2 120.212 no . . .
C3 C4 H3 120.192 no . . .
C5 C4 H3 120.200 no . . .
C4 C5 H4 118.803 no . . .
C6 C5 H4 118.790 no . . .
C7 C8 H18A 109.469 no . . .
C7 C8 H18B 109.464 no . . .
C7 C8 H18C 109.479 no . . .
H18A C8 H18B 109.470 no . . .
H18A C8 H18C 109.483 no . . .
H18B C8 H18C 109.463 no . . .
C7 C9 H17A 109.463 no . . .
C7 C9 H17B 109.467 no . . .
C7 C9 H17C 109.474 no . . .
H17A C9 H17B 109.473 no . . .
H17A C9 H17C 109.478 no . . .
H17B C9 H17C 109.473 no . . .
C7 C10 H16A 109.467 no . . .
C7 C10 H16B 109.482 no . . .
C7 C10 H16C 109.465 no . . .
H16A C10 H16B 109.477 no . . .
H16A C10 H16C 109.462 no . . .
H16B C10 H16C 109.474 no . . .
C11 C12 H13A 109.473 no . . .
C11 C12 H13B 109.468 no . . .
C11 C12 H13C 109.472 no . . .
H13A C12 H13B 109.469 no . . .
H13A C12 H13C 109.476 no . . .
H13B C12 H13C 109.469 no . . .
C11 C13 H12A 109.474 no . . .
C11 C13 H12B 109.477 no . . .
C11 C13 H12C 109.472 no . . .
H12A C13 H12B 109.470 no . . .
H12A C13 H12C 109.470 no . . .
H12B C13 H12C 109.465 no . . .
C11 C14 H14A 109.468 no . . .
C11 C14 H14B 109.473 no . . .
C11 C14 H14C 109.476 no . . .
H14A C14 H14B 109.479 no . . .
H14A C14 H14C 109.469 no . . .
H14B C14 H14C 109.464 no . . .
C15 C16 H22A 109.468 no . . .
C15 C16 H22B 109.472 no . . .
C15 C16 H22C 109.469 no . . .
H22A C16 H22B 109.472 no . . .
H22A C16 H22C 109.470 no . . .
H22B C16 H22C 109.476 no . . .
C15 C17 H21A 109.467 no . . .
C15 C17 H21B 109.467 no . . .
C15 C17 H21C 109.470 no . . .
H21A C17 H21B 109.473 no . . .
H21A C17 H21C 109.474 no . . .
H21B C17 H21C 109.477 no . . .
C15 C18 H19A 109.471 no . . .
C15 C18 H19B 109.465 no . . .
C15 C18 H19C 109.469 no . . .
H19A C18 H19B 109.466 no . . .
H19A C18 H19C 109.479 no . . .
H19B C18 H19C 109.477 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
W1 W1 O1 C7 -106.07(14) no 2_755 . . .
O1 W1 W1 O1 143.80(5) no . . 2_755 2_755
O1 W1 W1 O2 -70.29(5) no . . 2_755 2_755
O1 W1 W1 O3 -158.47(5) no . . 2_755 2_755
O1 W1 W1 O3 -57.73(4) no . . 2_755 .
O1 W1 W1 N1 42.83(5) no . . 2_755 2_755
W1 W1 O2 C11 170.34(7) no 2_755 . . .
O2 W1 W1 O1 -70.29(5) no . . 2_755 2_755
O2 W1 W1 O2 75.62(5) no . . 2_755 2_755
O2 W1 W1 O3 -12.56(5) no . . 2_755 2_755
O2 W1 W1 O3 88.18(5) no . . 2_755 .
O2 W1 W1 N1 -171.26(5) no . . 2_755 2_755
W1 W1 O3 W1 0.0 no 2_755 . . 2_755
W1 W1 O3 C15 -177.55(12) no 2_755 . . .
O3 W1 W1 O1 -158.47(4) no . . 2_755 2_755
O3 W1 W1 O2 -12.56(4) no . . 2_755 2_755
O3 W1 W1 O3 -100.75(4) no . . 2_755 2_755
O3 W1 W1 O3 0.00(4) no . . 2_755 .
O3 W1 W1 N1 100.56(4) no . . 2_755 2_755
W1 W1 O3 W1 0.0 no 2_755 . 2_755 2_755
W1 W1 O3 C15 177.46(12) no 2_755 . 2_755 2_755
O3 W1 W1 O1 -57.73(4) no 2_755 . 2_755 2_755
O3 W1 W1 O2 88.18(4) no 2_755 . 2_755 2_755
O3 W1 W1 O3 0.00(4) no 2_755 . 2_755 2_755
O3 W1 W1 O3 100.75(4) no 2_755 . 2_755 .
O3 W1 W1 N1 -158.69(4) no 2_755 . 2_755 2_755
N1 W1 W1 O1 42.83(5) no . . 2_755 2_755
N1 W1 W1 O2 -171.26(4) no . . 2_755 2_755
N1 W1 W1 O3 100.56(4) no . . 2_755 2_755
N1 W1 W1 O3 -158.69(4) no . . 2_755 .
N1 W1 W1 N1 -58.13(4) no . . 2_755 2_755
O1 W1 O2 C11 -39.54(11) no . . . .
O2 W1 O1 C7 101.60(15) no . . . .
O1 W1 O3 W1 133.36(4) no . . . 2_755
O1 W1 O3 C15 -44.18(10) no . . . .
O3 W1 O1 C7 -148.93(15) no . . . .
O1 W1 O3 W1 64.10(14) no . . 2_755 2_755
O1 W1 O3 C15 -118.43(14) no . . 2_755 2_755
O3 W1 O1 C7 -157.22(11) no 2_755 . . .
N1 W1 O1 C7 -11.85(16) no . . . .
O2 W1 O3 W1 -121.88(5) no . . . 2_755
O2 W1 O3 C15 60.57(11) no . . . .
O3 W1 O2 C11 -131.16(9) no . . . .
O2 W1 O3 W1 169.82(4) no . . 2_755 2_755
O2 W1 O3 C15 -12.72(10) no . . 2_755 2_755
O3 W1 O2 C11 160.89(10) no 2_755 . . .
N1 W1 O2 C11 67.35(11) no . . . .
O3 W1 O3 W1 55.46(4) no . . 2_755 2_755
O3 W1 O3 C15 -127.08(11) no . . 2_755 2_755
O3 W1 O3 W1 -49.66(3) no 2_755 . . 2_755
O3 W1 O3 C15 132.80(11) no 2_755 . . .
N1 W1 O3 W1 32.12(9) no . . . 2_755
N1 W1 O3 C15 -145.43(10) no . . . .
N1 W1 O3 W1 -81.64(5) no . . 2_755 2_755
N1 W1 O3 C15 95.82(11) no . . 2_755 2_755
W1 O1 C7 C8 0.4(2) no . . . .
W1 O1 C7 C9 120.76(16) no . . . .
W1 O1 C7 C10 -121.88(18) no . . . .
W1 O2 C11 C12 -34.2(2) no . . . .
W1 O2 C11 C13 -153.58(9) no . . . .
W1 O2 C11 C14 88.55(14) no . . . .
W1 O3 C15 C16 -122.18(12) no . . . .
W1 O3 C15 C17 115.93(12) no . . . .
W1 O3 C15 C18 -4.2(2) no . . . .
W1 O3 C15 C16 61.68(17) no 2_755 . . .
W1 O3 C15 C17 -60.21(19) no 2_755 . . .
W1 O3 C15 C18 179.67(8) no 2_755 . . .
N1 C1 C2 C3 178.38(13) no . . . .
N1 C1 C6 C5 -178.32(13) no . . . .
N1 C1 C6 C6 5.7(3) no . . . 2_755
C2 C1 C6 C5 2.4(2) no . . . .
C2 C1 C6 C6 -173.64(14) no . . . 2_755
C6 C1 C2 C3 -2.3(2) no . . . .
C1 C2 C3 C4 0.0(3) no . . . .
C2 C3 C4 C5 2.1(3) no . . . .
C3 C4 C5 C6 -1.9(3) no . . . .
C4 C5 C6 C1 -0.3(2) no . . . .
C4 C5 C6 C6 176.06(15) no . . . 2_755
C1 C6 C6 C1 -59.6(2) no . . 2_755 2_755
C1 C6 C6 C5 124.34(16) no . . 2_755 2_755
C5 C6 C6 C1 124.34(16) no . . 2_755 2_755
C5 C6 C6 C5 -51.7(2) no . . 2_755 2_755

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
W1 C12 3.4250(18) no . .
W1 C18 3.5127(18) no . .
O1 C15 3.320(2) no . .
O1 C18 3.032(2) no . .
O2 C15 3.160(2) no . 2_755
O2 C16 3.061(2) no . 2_755
O2 C17 3.347(2) no . 2_755
N1 N1 3.0926(17) no . 2_755
N1 C1 3.3476(18) no . 2_755
N1 C6 3.0448(18) no . 2_755
N1 C7 3.592(3) no . .
N1 C8 3.256(3) no . .
N1 C12 3.511(2) no . .
C1 C1 3.344(2) no . 2_755
C1 C4 2.804(2) no . .
C2 C5 2.758(2) no . .
C3 C6 2.825(2) no . .
C5 C5 2.968(2) no . 2_755
C4 C10 3.543(3) no . 3_776
C10 C4 3.543(3) no . 3_776
W1 H13B 3.4853 no . .
W1 H13C 3.0986 no . .
W1 H14B 3.4834 no . .
W1 H18B 3.5225 no . .
W1 H18C 3.5252 no . .
W1 H19B 3.3580 no . .
W1 H19C 3.3120 no . .
W1 H21C 3.5249 no . 2_755
W1 H22B 3.5706 no . 2_755
O1 H13C 2.8829 no . .
O1 H14B 2.9677 no . .
O1 H16A 3.2457 no . .
O1 H16B 2.5927 no . .
O1 H16C 2.5927 no . .
O1 H17A 3.2346 no . .
O1 H17B 2.5751 no . .
O1 H17C 2.5751 no . .
O1 H18A 3.2827 no . .
O1 H18B 2.6538 no . .
O1 H18C 2.6538 no . .
O1 H19B 3.1887 no . .
O1 H19C 2.3364 no . .
O1 H21B 3.2990 no . .
O2 H12A 3.2333 no . .
O2 H12B 2.5687 no . .
O2 H12C 2.5687 no . .
O2 H13A 3.2947 no . .
O2 H13B 2.6684 no . .
O2 H13C 2.6684 no . .
O2 H14A 3.2477 no . .
O2 H14B 2.5915 no . .
O2 H14C 2.5917 no . .
O2 H19B 3.2201 no . .
O2 H21C 2.6797 no . 2_755
O2 H22B 2.3140 no . 2_755
O2 H22C 3.4708 no . 2_755
O3 H19A 3.2727 no . .
O3 H19B 2.6291 no . .
O3 H19C 2.6291 no . .
O3 H21A 3.2487 no . .
O3 H21B 2.5916 no . .
O3 H21C 2.5916 no . .
O3 H22A 3.2629 no . .
O3 H22B 2.6137 no . .
O3 H22C 2.6137 no . .
N1 H1 2.5400 no . .
N1 H13B 3.1683 no . .
N1 H13C 3.1623 no . .
N1 H18B 3.0198 no . .
N1 H18C 2.8338 no . .
N1 H21C 3.5993 no . 2_755
C1 H2 3.2892 no . .
C1 H4 3.2727 no . .
C1 H17B 3.0235 no . 2_755
C1 H18B 3.5677 no . .
C1 H18C 3.1075 no . .
C1 H18C 3.3575 no . 2_755
C2 H3 3.2566 no . .
C2 H17B 2.7682 no . 2_755
C3 H4 3.2513 no . .
C3 H17B 2.8688 no . 2_755
C4 H1 3.2524 no . .
C4 H17B 3.1897 no . 2_755
C4 H18C 3.4864 no . 2_755
C5 H2 3.2589 no . .
C5 H4 2.7604 no . 2_755
C5 H17B 3.4290 no . 2_755
C5 H18C 2.7928 no . 2_755
C6 H1 3.2945 no . .
C6 H3 3.2959 no . .
C6 H4 2.5847 no . 2_755
C6 H17B 3.3839 no . 2_755
C6 H18C 3.0758 no . .
C6 H18C 2.7098 no . 2_755
C7 H13C 3.1051 no . .
C7 H14B 3.5225 no . .
C7 H19C 3.0927 no . .
C8 H13C 2.9467 no . .
C8 H16A 2.7002 no . .
C8 H16B 3.3620 no . .
C8 H16C 2.7295 no . .
C8 H17A 2.6888 no . .
C8 H17B 2.7009 no . .
C8 H17C 3.3503 no . .
C9 H16A 2.7109 no . .
C9 H16B 2.6450 no . .
C9 H16C 3.3392 no . .
C9 H18A 2.7083 no . .
C9 H18B 3.3504 no . .
C9 H18C 2.6815 no . .
C9 H19C 3.2907 no . .
C9 H21B 3.2256 no . .
C10 H13C 3.1166 no . .
C10 H14B 2.8990 no . .
C10 H17A 2.7062 no . .
C10 H17B 3.3397 no . .
C10 H17C 2.6489 no . .
C10 H18A 2.7144 no . .
C10 H18B 2.7143 no . .
C10 H18C 3.3627 no . .
C10 H19C 3.1763 no . .
C11 H16C 3.5552 no . .
C11 H21C 3.3695 no . 2_755
C11 H22B 3.1710 no . 2_755
C12 H12A 2.6702 no . .
C12 H12B 3.3386 no . .
C12 H12C 2.6813 no . .
C12 H14A 2.6969 no . .
C12 H14B 2.7373 no . .
C12 H14C 3.3629 no . .
C12 H16C 3.1513 no . .
C12 H18B 3.0483 no . .
C13 H13A 2.6956 no . .
C13 H13B 2.6572 no . .
C13 H13C 3.3377 no . .
C13 H14A 2.7212 no . .
C13 H14B 3.3427 no . .
C13 H14C 2.6528 no . .
C13 H21C 3.0662 no . 2_755
C13 H22B 2.9847 no . 2_755
C14 H12A 2.7154 no . .
C14 H12B 2.6580 no . .
C14 H12C 3.3434 no . .
C14 H13A 2.7146 no . .
C14 H13B 3.3631 no . .
C14 H13C 2.7199 no . .
C14 H16C 3.0640 no . .
C14 H19B 3.2140 no . .
C16 H12B 3.3387 no . 2_755
C16 H19A 2.6739 no . .
C16 H19B 2.6446 no . .
C16 H19C 3.3293 no . .
C16 H21A 2.7357 no . .
C16 H21B 3.3718 no . .
C16 H21C 2.7268 no . .
C16 H22C 3.3724 no . 2_755
C17 H12C 3.2677 no . 2_755
C17 H17C 3.5304 no . .
C17 H19A 2.7136 no . .
C17 H19B 3.3524 no . .
C17 H19C 2.6865 no . .
C17 H22A 2.7408 no . .
C17 H22B 2.7234 no . .
C17 H22C 3.3711 no . .
C18 H14B 3.3540 no . .
C18 H16B 3.4538 no . .
C18 H17C 3.5726 no . .
C18 H21A 2.7042 no . .
C18 H21B 2.6930 no . .
C18 H21C 3.3536 no . .
C18 H22A 2.6698 no . .
C18 H22B 3.3299 no . .
C18 H22C 2.6477 no . .
H1 H2 2.3254 no . .
H1 H13B 3.1350 no . .
H1 H17B 3.1393 no . 2_755
H1 H21B 3.1720 no . 2_755
H1 H21C 3.2974 no . 2_755
H2 H3 2.3478 no . .
H2 H17B 3.2894 no . 2_755
H3 H4 2.3204 no . .
H4 H4 2.5271 no . 2_755
H4 H18C 2.9446 no . 2_755
H12A H13A 2.5056 no . .
H12A H13B 2.9232 no . .
H12A H13C 3.5744 no . .
H12A H14A 2.5736 no . .
H12A H14C 2.9642 no . .
H12B H13A 3.5824 no . .
H12B H13B 3.5589 no . .
H12B H14A 2.9808 no . .
H12B H14B 3.5402 no . .
H12B H14C 2.4381 no . .
H12B H21C 3.2245 no . 2_755
H12B H22A 3.5132 no . 2_755
H12B H22B 2.4326 no . 2_755
H12C H13A 2.9967 no . .
H12C H13B 2.4762 no . .
H12C H13C 3.5642 no . .
H12C H14C 3.5398 no . .
H12C H21A 3.4818 no . 2_755
H12C H21C 2.3578 no . 2_755
H12C H22B 3.0317 no . 2_755
H13A H14A 2.5210 no . .
H13A H14B 3.0327 no . .
H13A H14C 3.5935 no . .
H13A H16C 3.3370 no . .
H13A H18B 3.5226 no . .
H13B H14A 3.5895 no . .
H13B H18B 3.2413 no . .
H13B H21C 3.3950 no . 2_755
H13C H14A 2.9801 no . .
H13C H14B 2.5702 no . .
H13C H16C 2.3696 no . .
H13C H18B 2.1393 no . .
H13C H18C 3.4909 no . .
H14A H16C 3.2176 no . .
H14B H16B 2.7938 no . .
H14B H16C 2.2743 no . .
H14B H19B 2.7765 no . .
H14B H19C 3.0346 no . .
H14C H19B 2.8503 no . .
H14C H22B 3.3697 no . 2_755
H16A H17A 2.5589 no . .
H16A H17C 2.9678 no . .
H16A H18A 2.5258 no . .
H16A H18B 2.9811 no . .
H16A H18C 3.5933 no . .
H16B H17A 2.9550 no . .
H16B H17B 3.5333 no . .
H16B H17C 2.4264 no . .
H16B H18A 3.5959 no . .
H16B H19C 2.5522 no . .
H16C H17C 3.5336 no . .
H16C H18A 3.0250 no . .
H16C H18B 2.5571 no . .
H16C H19C 3.5078 no . .
H17A H18A 2.5234 no . .
H17A H18B 3.5886 no . .
H17A H18C 2.9519 no . .
H17B H18A 3.0100 no . .
H17B H18B 3.5845 no . .
H17B H18C 2.5075 no . .
H17B H21B 3.0137 no . .
H17C H18A 3.5935 no . .
H17C H18C 3.5795 no . .
H17C H19C 2.6855 no . .
H17C H21B 2.6341 no . .
H19A H21A 2.5418 no . .
H19A H21B 2.9979 no . .
H19A H22A 2.4941 no . .
H19A H22B 3.5726 no . .
H19A H22C 2.9454 no . .
H19B H21B 3.5786 no . .
H19B H22A 2.9347 no . .
H19B H22B 3.5398 no . .
H19B H22C 2.4389 no . .
H19C H21A 2.9741 no . .
H19C H21B 2.5005 no . .
H19C H21C 3.5788 no . .
H19C H22A 3.5707 no . .
H19C H22C 3.5399 no . .
H21A H22A 2.5789 no . .
H21A H22B 3.0165 no . .
H21C H22A 3.0295 no . .
H21C H22B 2.5506 no . .
H22B H22C 3.4698 no . 2_755
H22C H22C 2.5327 no . 2_755
C1 H18A 3.1335 no . 3_776
C2 H12C 3.2851 no . 7_766
C2 H18A 2.9379 no . 3_776
C2 H21A 3.2626 no . 8_565
C3 H12B 3.3109 no . 7_766
C3 H12C 3.2454 no . 7_766
C3 H16A 3.1831 no . 3_776
C3 H18A 2.9044 no . 3_776
C3 H19A 2.9918 no . 5_555
C4 H16A 2.6862 no . 3_776
C4 H18A 3.0488 no . 3_776
C4 H19A 2.9559 no . 5_555
C5 H16A 3.3558 no . 3_776
C5 H18A 3.1786 no . 3_776
C5 H18B 3.5654 no . 3_776
C5 H18B 3.4961 no . 4_574
C6 H18A 3.2397 no . 3_776
C8 H4 3.5287 no . 4_575
C9 H12A 3.1579 no . 8_464
C10 H3 3.3452 no . 3_776
C10 H16B 3.4779 no . 7_666
C12 H4 3.1429 no . 4_575
C13 H2 3.0273 no . 7_766
C13 H17B 3.5537 no . 8_565
C13 H17C 3.5243 no . 8_565
C13 H19A 3.3891 no . 3_766
C13 H19B 3.4128 no . 3_766
C14 H14A 3.3841 no . 2_756
C14 H22B 3.5843 no . 4_565
C14 H22C 3.4570 no . 3_766
C14 H22C 3.4533 no . 4_565
C16 H12A 3.5043 no . 3_766
C16 H14C 3.4450 no . 4_564
C17 H1 3.0526 no . 8_464
C17 H13B 3.4621 no . 8_464
C18 H2 3.2940 no . 5_445
C18 H3 3.1702 no . 5_445
C18 H12B 3.1190 no . 3_766
H1 C17 3.0526 no . 8_565
H1 H12C 2.8577 no . 7_766
H1 H18A 3.4003 no . 3_776
H1 H21A 2.4728 no . 8_565
H1 H21B 3.5661 no . 8_565
H1 H21C 2.7846 no . 8_565
H2 C13 3.0273 no . 7_766
H2 C18 3.2940 no . 5_555
H2 H12A 3.3108 no . 7_766
H2 H12B 2.5340 no . 7_766
H2 H12C 2.7908 no . 7_766
H2 H16A 3.2829 no . 3_776
H2 H17A 3.4797 no . 3_776
H2 H18A 3.3525 no . 3_776
H2 H19A 2.5157 no . 5_555
H2 H19B 3.4315 no . 5_555
H2 H19C 3.5072 no . 5_555
H2 H21A 3.4930 no . 8_565
H2 H22A 3.2775 no . 8_565
H2 H22B 3.3937 no . 8_565
H3 C10 3.3452 no . 3_776
H3 C18 3.1702 no . 5_555
H3 H13A 3.2178 no . 4_574
H3 H13B 3.3140 no . 4_574
H3 H16A 2.4501 no . 3_776
H3 H16C 3.4720 no . 3_776
H3 H18A 3.5850 no . 3_776
H3 H19A 2.4277 no . 5_555
H3 H19C 3.0896 no . 5_555
H3 H21A 3.1210 no . 5_555
H4 C8 3.5287 no . 4_574
H4 C12 3.1429 no . 4_574
H4 H13A 2.8888 no . 4_574
H4 H13B 3.2097 no . 4_574
H4 H13C 2.8123 no . 4_574
H4 H16A 3.5492 no . 3_776
H4 H18A 3.5430 no . 4_574
H4 H18B 2.6887 no . 4_574
H12A C9 3.1579 no . 8_565
H12A C16 3.5043 no . 3_766
H12A H2 3.3108 no . 7_766
H12A H17A 2.9806 no . 8_565
H12A H17B 3.0828 no . 8_565
H12A H17C 2.8754 no . 8_565
H12A H19A 3.1876 no . 3_766
H12A H19B 3.4071 no . 3_766
H12A H22A 2.9444 no . 3_766
H12A H22C 3.2002 no . 3_766
H12B C3 3.3109 no . 7_766
H12B C18 3.1190 no . 3_766
H12B H2 2.5340 no . 7_766
H12B H14C 3.4722 no . 3_766
H12B H19A 2.7449 no . 3_766
H12B H19B 2.6086 no . 3_766
H12B H22C 3.5126 no . 3_766
H12C C2 3.2851 no . 7_766
H12C C3 3.2454 no . 7_766
H12C H1 2.8577 no . 7_766
H12C H2 2.7908 no . 7_766
H12C H17B 3.1881 no . 8_565
H12C H17C 3.2755 no . 8_565
H12C H21B 3.0227 no . 8_565
H13A H3 3.2178 no . 4_575
H13A H4 2.8888 no . 4_575
H13A H16C 3.1853 no . 2_756
H13B C17 3.4621 no . 8_565
H13B H3 3.3140 no . 4_575
H13B H4 3.2097 no . 4_575
H13B H21A 2.9357 no . 8_565
H13B H21B 3.1522 no . 8_565
H13C H4 2.8123 no . 4_575
H14A C14 3.3841 no . 2_756
H14A H14A 2.4347 no . 2_756
H14A H22B 3.5610 no . 4_565
H14A H22C 2.8581 no . 3_766
H14A H22C 2.9938 no . 4_565
H14C C16 3.4450 no . 4_565
H14C H12B 3.4722 no . 3_766
H14C H14C 2.7967 no . 3_766
H14C H19B 3.1188 no . 3_766
H14C H22B 2.9612 no . 4_565
H14C H22C 3.1991 no . 3_766
H14C H22C 3.1508 no . 4_565
H16A C3 3.1831 no . 3_776
H16A C4 2.6862 no . 3_776
H16A C5 3.3558 no . 3_776
H16A H2 3.2829 no . 3_776
H16A H3 2.4501 no . 3_776
H16A H4 3.5492 no . 3_776
H16A H16B 3.1272 no . 7_666
H16B C10 3.4779 no . 7_666
H16B H16A 3.1272 no . 7_666
H16B H16B 2.9260 no . 7_666
H16B H17C 3.5604 no . 7_666
H16C H3 3.4720 no . 3_776
H16C H13A 3.1853 no . 2_756
H17A H2 3.4797 no . 3_776
H17A H12A 2.9806 no . 8_464
H17A H22A 2.9198 no . 6_655
H17B C13 3.5537 no . 8_464
H17B H12A 3.0828 no . 8_464
H17B H12C 3.1881 no . 8_464
H17C C13 3.5243 no . 8_464
H17C H12A 2.8754 no . 8_464
H17C H12C 3.2755 no . 8_464
H17C H16B 3.5604 no . 7_666
H18A C1 3.1335 no . 3_776
H18A C2 2.9379 no . 3_776
H18A C3 2.9044 no . 3_776
H18A C4 3.0488 no . 3_776
H18A C5 3.1786 no . 3_776
H18A C6 3.2397 no . 3_776
H18A H1 3.4003 no . 3_776
H18A H2 3.3525 no . 3_776
H18A H3 3.5850 no . 3_776
H18A H4 3.5430 no . 4_575
H18B C5 3.5654 no . 3_776
H18B C5 3.4961 no . 4_575
H18B H4 2.6887 no . 4_575
H18B H18C 3.3402 no . 3_776
H18C H18B 3.3402 no . 3_776
H19A C3 2.9918 no . 5_445
H19A C4 2.9559 no . 5_445
H19A C13 3.3891 no . 3_766
H19A H2 2.5157 no . 5_445
H19A H3 2.4277 no . 5_445
H19A H12A 3.1876 no . 3_766
H19A H12B 2.7449 no . 3_766
H19B C13 3.4128 no . 3_766
H19B H2 3.4315 no . 5_445
H19B H12A 3.4071 no . 3_766
H19B H12B 2.6086 no . 3_766
H19B H14C 3.1188 no . 3_766
H19C H2 3.5072 no . 5_445
H19C H3 3.0896 no . 5_445
H21A C2 3.2626 no . 8_464
H21A H1 2.4728 no . 8_464
H21A H2 3.4930 no . 8_464
H21A H3 3.1210 no . 5_445
H21A H13B 2.9357 no . 8_464
H21B H1 3.5661 no . 8_464
H21B H12C 3.0227 no . 8_464
H21B H13B 3.1522 no . 8_464
H21C H1 2.7846 no . 8_464
H21C H21C 3.4966 no . 7_665
H22A H2 3.2775 no . 8_464
H22A H12A 2.9444 no . 3_766
H22A H17A 2.9198 no . 6_645
H22B C14 3.5843 no . 4_564
H22B H2 3.3937 no . 8_464
H22B H14A 3.5610 no . 4_564
H22B H14C 2.9612 no . 4_564
H22C C14 3.4570 no . 3_766
H22C C14 3.4533 no . 4_564
H22C H12A 3.2002 no . 3_766
H22C H12B 3.5126 no . 3_766
H22C H14A 2.8581 no . 3_766
H22C H14A 2.9938 no . 4_564
H22C H14C 3.1991 no . 3_766
H22C H14C 3.1508 no . 4_564

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_W2-5
_database_code_depnum_ccdc_archive 'CCDC 1584132'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H80 F12 N12 O12 S4 W4'
_chemical_formula_moiety         'C44 H68 F12 N12 O12 S4 W4, 2 (C6 H6)'
_chemical_formula_weight         2204.92
_chemical_melting_point          148

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.2203(15)
_cell_length_b                   11.6883(11)
_cell_length_c                   22.162(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.946(3)
_cell_angle_gamma                90.0000
_cell_volume                     3638.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10140
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128.00
_exptl_absorpt_coefficient_mu    6.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.488

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            29121
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8300
_reflns_number_gt                6416
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0930
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8300
_refine_ls_number_parameters     409
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0550P)²+14.8298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.17806(2) 0.98427(2) 0.35447(2) 0.02576(8) Uani 1 4 d . . .
W2 W 0.30098(2) 1.01594(2) 0.44820(2) 0.02435(7) Uani 1 4 d . . .
S3 S 0.47459(10) 0.83135(12) 0.52905(7) 0.0293(3) Uani 1 4 d . . .
S4 S 0.14293(15) 1.13316(18) 0.20923(9) 0.0548(5) Uani 1 4 d . . .
F1 F 0.5233(3) 0.6892(4) 0.44798(19) 0.0536(11) Uani 1 4 d . . .
F2 F 0.3887(3) 0.6533(4) 0.4760(2) 0.0598(12) Uani 1 4 d . . .
F3 F 0.5183(3) 0.6149(3) 0.5359(2) 0.0598(12) Uani 1 4 d . . .
F4 F 0.3112(4) 1.1788(7) 0.1875(3) 0.111(2) Uani 1 4 d . . .
F5 F 0.2112(4) 1.1497(6) 0.1084(2) 0.0832(17) Uani 1 4 d . . .
F6 F 0.2690(5) 1.0090(5) 0.1661(3) 0.0844(18) Uani 1 4 d . . .
O1 O 0.4207(3) 0.8970(4) 0.48003(18) 0.0317(9) Uani 1 4 d . . .
O2 O 0.4308(3) 0.8158(4) 0.5820(2) 0.0423(11) Uani 1 4 d . . .
O3 O 0.5734(3) 0.8648(3) 0.53942(17) 0.0288(8) Uani 1 4 d . . .
O4 O 0.1782(3) 1.0698(4) 0.26505(19) 0.0373(10) Uani 1 4 d . . .
O5 O 0.1262(8) 1.2452(7) 0.2134(3) 0.125(4) Uani 1 4 d . . .
O6 O 0.0650(6) 1.0708(9) 0.1701(4) 0.123(4) Uani 1 4 d . . .
N1 N 0.2276(3) 1.1323(4) 0.4036(2) 0.0270(10) Uani 1 4 d . . .
N2 N 0.2024(3) 0.9011(4) 0.4336(2) 0.0277(10) Uani 1 4 d . . .
N3 N 0.3344(4) 0.9796(4) 0.3570(2) 0.0303(10) Uani 1 4 d . . .
N4 N 0.1533(4) 0.8431(4) 0.3061(2) 0.0328(11) Uani 1 4 d . . .
N5 N 0.0461(4) 1.0333(4) 0.3543(2) 0.0319(11) Uani 1 4 d . . .
N6 N 0.2844(4) 1.0551(4) 0.5318(2) 0.0308(10) Uani 1 4 d . . .
C1 C 0.2134(4) 1.2508(5) 0.4089(3) 0.0299(12) Uani 1 4 d . . .
C2 C 0.2515(4) 1.3108(5) 0.4617(3) 0.0340(13) Uani 1 4 d . . .
C3 C 0.2335(5) 1.4257(6) 0.4677(3) 0.0400(15) Uani 1 4 d . . .
C4 C 0.1765(5) 1.4830(5) 0.4215(3) 0.0420(16) Uani 1 4 d . . .
C5 C 0.1383(5) 1.4253(6) 0.3689(3) 0.0409(15) Uani 1 4 d . . .
C6 C 0.1572(5) 1.3101(5) 0.3621(3) 0.0364(14) Uani 1 4 d . . .
C7 C 0.1559(4) 0.8185(5) 0.4650(3) 0.0279(11) Uani 1 4 d . . .
C8 C 0.2003(4) 0.7761(5) 0.5215(3) 0.0328(13) Uani 1 4 d . . .
C9 C 0.1539(5) 0.6976(5) 0.5530(3) 0.0370(14) Uani 1 4 d . . .
C10 C 0.0631(5) 0.6590(6) 0.5291(3) 0.0411(15) Uani 1 4 d . . .
C11 C 0.0191(5) 0.7016(6) 0.4731(3) 0.0382(14) Uani 1 4 d . . .
C12 C 0.0646(4) 0.7803(5) 0.4412(3) 0.0334(13) Uani 1 4 d . . .
C13 C 0.3791(4) 0.8702(6) 0.3443(3) 0.0389(15) Uani 1 4 d . . .
C14 C 0.3795(4) 1.0709(6) 0.3257(3) 0.0383(14) Uani 1 4 d . . .
C15 C 0.1840(5) 0.7276(6) 0.3275(3) 0.0409(15) Uani 1 4 d . . .
C16 C 0.1089(5) 0.8302(6) 0.2415(3) 0.0454(16) Uani 1 4 d . . .
C17 C -0.0338(5) 1.0021(6) 0.3077(3) 0.0395(15) Uani 1 4 d . . .
C18 C 0.0122(4) 1.1084(6) 0.3997(3) 0.0415(15) Uani 1 4 d . . .
C19 C 0.1916(5) 1.0708(6) 0.5511(3) 0.0414(15) Uani 1 4 d . . .
C20 C 0.3614(4) 1.0794(6) 0.5825(3) 0.0368(14) Uani 1 4 d . . .
C21 C 0.4766(5) 0.6878(6) 0.4952(3) 0.0414(15) Uani 1 4 d . . .
C22 C 0.2315(8) 1.1089(9) 0.1635(4) 0.072(3) Uani 1 4 d . . .
C23 C 0.2999(5) 0.4856(7) 0.2495(4) 0.094(4) Uiso 1 4 d . . .
C24 C 0.3685(7) 0.4603(6) 0.2995(4) 0.128(5) Uiso 1 4 d . . .
C25 C 0.4474(6) 0.5310(8) 0.3141(3) 0.109(4) Uiso 1 4 d . . .
C26 C 0.4577(5) 0.6269(7) 0.2786(4) 0.101(4) Uiso 1 4 d . . .
C27 C 0.3890(6) 0.6522(6) 0.2286(4) 0.104(4) Uiso 1 4 d . . .
C28 C 0.3102(6) 0.5815(7) 0.2140(3) 0.109(4) Uiso 1 4 d . . .
H2 H 0.29027 1.27162 0.49401 0.0127 Uani 1 4 calc R . .
H3 H 0.26046 1.46547 0.50365 0.0127 Uani 1 4 calc R . .
H4 H 0.16336 1.562 0.42576 0.0127 Uani 1 4 calc R . .
H5 H 0.09886 1.46498 0.33714 0.0127 Uani 1 4 calc R . .
H6 H 0.13163 1.27151 0.32548 0.0127 Uani 1 4 calc R . .
H8 H 0.26243 0.80144 0.53817 0.0127 Uani 1 4 calc R . .
H9 H 0.18421 0.66961 0.59139 0.0127 Uani 1 4 calc R . .
H10 H 0.03164 0.6044 0.55061 0.0127 Uani 1 4 calc R . .
H11 H -0.043 0.67609 0.45663 0.0127 Uani 1 4 calc R . .
H12 H 0.03368 0.80857 0.40299 0.0127 Uani 1 4 calc R . .
H13A H 0.35025 0.80784 0.3647 0.0127 Uani 1 4 calc R . .
H13B H 0.36926 0.85642 0.30017 0.0127 Uani 1 4 calc R . .
H13C H 0.44749 0.87349 0.3597 0.0127 Uani 1 4 calc R . .
H14A H 0.351 1.14474 0.3334 0.0127 Uani 1 4 calc R . .
H14B H 0.44792 1.07287 0.34118 0.0127 Uani 1 4 calc R . .
H14C H 0.36969 1.05581 0.28166 0.0127 Uani 1 4 calc R . .
H15A H 0.21405 0.73129 0.37031 0.0127 Uani 1 4 calc R . .
H15B H 0.12855 0.67675 0.3237 0.0127 Uani 1 4 calc R . .
H15C H 0.22976 0.69783 0.30257 0.0127 Uani 1 4 calc R . .
H16A H 0.08711 0.90505 0.225 0.0127 Uani 1 4 calc R . .
H16B H 0.15574 0.79905 0.21782 0.0127 Uani 1 4 calc R . .
H16C H 0.05453 0.77797 0.23896 0.0127 Uani 1 4 calc R . .
H17A H -0.01128 0.95204 0.27747 0.0127 Uani 1 4 calc R . .
H17B H -0.08192 0.96184 0.32684 0.0127 Uani 1 4 calc R . .
H17C H -0.06174 1.07143 0.2875 0.0127 Uani 1 4 calc R . .
H18A H 0.06582 1.12945 0.43105 0.0127 Uani 1 4 calc R . .
H18B H -0.0158 1.17771 0.37943 0.0127 Uani 1 4 calc R . .
H18C H -0.03598 1.06812 0.41877 0.0127 Uani 1 4 calc R . .
H19A H 0.14122 1.05426 0.51681 0.0127 Uani 1 4 calc R . .
H19B H 0.18587 1.01865 0.58499 0.0127 Uani 1 4 calc R . .
H19C H 0.18558 1.14998 0.56454 0.0127 Uani 1 4 calc R . .
H20A H 0.42303 1.06845 0.56868 0.0127 Uani 1 4 calc R . .
H20B H 0.35617 1.15862 0.59602 0.0127 Uani 1 4 calc R . .
H20C H 0.35647 1.02729 0.61647 0.0127 Uani 1 4 calc R . .
H23 H 0.24598 0.43727 0.23951 0.1125 Uiso 1 4 calc R . .
H24 H 0.36149 0.3947 0.32373 0.1539 Uiso 1 4 calc R . .
H25 H 0.49427 0.51366 0.34827 0.1312 Uiso 1 4 calc R . .
H26 H 0.51156 0.6752 0.2886 0.1211 Uiso 1 4 calc R . .
H27 H 0.39606 0.71778 0.20438 0.1253 Uiso 1 4 calc R . .
H28 H 0.26327 0.59881 0.17983 0.1307 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 W2 2.5255(5) yes . .
W1 O4 2.220(4) yes . .
W1 N1 2.106(5) yes . .
W1 N2 1.988(5) yes . .
W1 N3 2.216(5) yes . .
W1 N4 1.970(5) yes . .
W1 N5 1.962(5) yes . .
W2 O1 2.227(4) yes . .
W2 O3 2.248(4) yes . 3_676
W2 N1 1.897(4) yes . .
W2 N2 1.931(5) yes . .
W2 N3 2.189(5) yes . .
W2 N6 1.959(5) yes . .
S3 O1 1.448(4) yes . .
S3 O2 1.424(5) yes . .
S3 O3 1.442(4) yes . .
S3 C21 1.840(7) yes . .
S4 O4 1.462(5) yes . .
S4 O5 1.337(8) yes . .
S4 O6 1.487(8) yes . .
S4 C22 1.759(11) yes . .
F1 C21 1.323(9) yes . .
F2 C21 1.319(8) yes . .
F3 C21 1.314(8) yes . .
F4 C22 1.431(12) yes . .
F5 C22 1.300(10) yes . .
F6 C22 1.281(12) yes . .
N1 C1 1.407(7) yes . .
N2 C7 1.413(8) yes . .
N3 C13 1.475(8) yes . .
N3 C14 1.473(9) yes . .
N4 C15 1.475(8) yes . .
N4 C16 1.479(8) yes . .
N5 C17 1.457(8) yes . .
N5 C18 1.471(9) yes . .
N6 C19 1.460(9) yes . .
N6 C20 1.468(7) yes . .
C1 C2 1.400(8) yes . .
C1 C6 1.392(8) yes . .
C2 C3 1.378(9) yes . .
C3 C4 1.377(9) yes . .
C4 C5 1.382(10) yes . .
C5 C6 1.386(9) yes . .
C7 C8 1.403(8) yes . .
C7 C12 1.396(8) yes . .
C8 C9 1.381(9) yes . .
C9 C10 1.392(9) yes . .
C10 C11 1.391(9) yes . .
C11 C12 1.381(9) yes . .
C23 C24 1.390(11) yes . .
C23 C28 1.390(12) yes . .
C24 C25 1.390(12) yes . .
C25 C26 1.390(12) yes . .
C26 C27 1.390(11) yes . .
C27 C28 1.390(11) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
W2 W1 O4 124.87(11) yes . . .
W2 W1 N1 47.29(12) yes . . .
W2 W1 N2 48.90(13) yes . . .
W2 W1 N3 54.52(13) yes . . .
W2 W1 N4 127.81(14) yes . . .
W2 W1 N5 119.88(15) yes . . .
O4 W1 N1 92.54(17) yes . . .
O4 W1 N2 169.62(18) yes . . .
O4 W1 N3 83.90(17) yes . . .
O4 W1 N4 85.20(18) yes . . .
O4 W1 N5 90.02(19) yes . . .
N1 W1 N2 87.00(18) yes . . .
N1 W1 N3 75.75(18) yes . . .
N1 W1 N4 170.7(2) yes . . .
N1 W1 N5 90.22(19) yes . . .
N2 W1 N3 85.94(18) yes . . .
N2 W1 N4 93.6(2) yes . . .
N2 W1 N5 100.4(2) yes . . .
N3 W1 N4 95.0(2) yes . . .
N3 W1 N5 164.38(19) yes . . .
N4 W1 N5 98.8(2) yes . . .
W1 W2 O1 124.51(10) yes . . .
W1 W2 O3 128.78(10) yes . . 3_676
W1 W2 N1 54.67(13) yes . . .
W1 W2 N2 50.87(13) yes . . .
W1 W2 N3 55.52(13) yes . . .
W1 W2 N6 130.00(14) yes . . .
O1 W2 O3 78.13(14) yes . . 3_676
O1 W2 N1 160.89(18) yes . . .
O1 W2 N2 96.80(17) yes . . .
O1 W2 N3 84.61(17) yes . . .
O1 W2 N6 92.58(18) yes . . .
O3 W2 N1 88.94(17) yes 3_676 . .
O3 W2 N2 173.36(18) yes 3_676 . .
O3 W2 N3 87.16(16) yes 3_676 . .
O3 W2 N6 87.12(18) yes 3_676 . .
N1 W2 N2 94.87(19) yes . . .
N1 W2 N3 80.70(19) yes . . .
N1 W2 N6 100.9(2) yes . . .
N2 W2 N3 88.09(19) yes . . .
N2 W2 N6 97.5(2) yes . . .
N3 W2 N6 174.05(19) yes . . .
O1 S3 O2 116.0(3) yes . . .
O1 S3 O3 111.4(2) yes . . .
O1 S3 C21 102.5(3) yes . . .
O2 S3 O3 116.3(2) yes . . .
O2 S3 C21 104.9(3) yes . . .
O3 S3 C21 103.7(3) yes . . .
O4 S4 O5 118.7(4) yes . . .
O4 S4 O6 111.8(4) yes . . .
O4 S4 C22 103.0(4) yes . . .
O5 S4 O6 113.3(6) yes . . .
O5 S4 C22 110.4(6) yes . . .
O6 S4 C22 96.9(5) yes . . .
W2 O1 S3 149.1(3) yes . . .
W2 O3 S3 157.4(3) yes 3_676 . .
W1 O4 S4 159.4(3) yes . . .
W1 N1 W2 78.04(17) yes . . .
W1 N1 C1 144.2(3) yes . . .
W2 N1 C1 137.4(4) yes . . .
W1 N2 W2 80.22(18) yes . . .
W1 N2 C7 137.5(3) yes . . .
W2 N2 C7 140.9(4) yes . . .
W1 N3 W2 69.97(16) yes . . .
W1 N3 C13 118.5(4) yes . . .
W1 N3 C14 118.6(4) yes . . .
W2 N3 C13 120.4(4) yes . . .
W2 N3 C14 117.9(4) yes . . .
C13 N3 C14 107.9(5) yes . . .
W1 N4 C15 125.0(4) yes . . .
W1 N4 C16 128.7(4) yes . . .
C15 N4 C16 106.2(5) yes . . .
W1 N5 C17 124.6(4) yes . . .
W1 N5 C18 126.0(4) yes . . .
C17 N5 C18 109.4(5) yes . . .
W2 N6 C19 123.6(4) yes . . .
W2 N6 C20 125.6(4) yes . . .
C19 N6 C20 110.6(5) yes . . .
N1 C1 C2 121.4(5) yes . . .
N1 C1 C6 120.1(5) yes . . .
C2 C1 C6 118.5(5) yes . . .
C1 C2 C3 121.0(5) yes . . .
C2 C3 C4 119.9(6) yes . . .
C3 C4 C5 119.9(6) yes . . .
C4 C5 C6 120.6(6) yes . . .
C1 C6 C5 120.1(6) yes . . .
N2 C7 C8 120.0(5) yes . . .
N2 C7 C12 120.8(5) yes . . .
C8 C7 C12 119.2(5) yes . . .
C7 C8 C9 120.1(5) yes . . .
C8 C9 C10 120.7(6) yes . . .
C9 C10 C11 119.1(6) yes . . .
C10 C11 C12 120.9(6) yes . . .
C7 C12 C11 120.1(5) yes . . .
S3 C21 F1 110.7(5) yes . . .
S3 C21 F2 109.7(5) yes . . .
S3 C21 F3 110.2(5) yes . . .
F1 C21 F2 108.4(6) yes . . .
F1 C21 F3 108.7(6) yes . . .
F2 C21 F3 109.1(6) yes . . .
S4 C22 F4 106.9(6) yes . . .
S4 C22 F5 114.1(7) yes . . .
S4 C22 F6 116.8(7) yes . . .
F4 C22 F5 100.8(8) yes . . .
F4 C22 F6 101.7(8) yes . . .
F5 C22 F6 114.0(8) yes . . .
C24 C23 C28 120.0(7) yes . . .
C23 C24 C25 120.0(7) yes . . .
C24 C25 C26 120.0(7) yes . . .
C25 C26 C27 120.0(7) yes . . .
C26 C27 C28 120.0(7) yes . . .
C23 C28 C27 120.0(7) yes . . .
C1 C2 H2 119.484 no . . .
C3 C2 H2 119.502 no . . .
C2 C3 H3 120.022 no . . .
C4 C3 H3 120.032 no . . .
C3 C4 H4 120.038 no . . .
C5 C4 H4 120.041 no . . .
C4 C5 H5 119.727 no . . .
C6 C5 H5 119.722 no . . .
C1 C6 H6 119.950 no . . .
C5 C6 H6 119.955 no . . .
C7 C8 H8 119.957 no . . .
C9 C8 H8 119.955 no . . .
C8 C9 H9 119.669 no . . .
C10 C9 H9 119.647 no . . .
C9 C10 H10 120.475 no . . .
C11 C10 H10 120.473 no . . .
C10 C11 H11 119.535 no . . .
C12 C11 H11 119.544 no . . .
C7 C12 H12 119.972 no . . .
C11 C12 H12 119.971 no . . .
N3 C13 H13A 109.474 no . . .
N3 C13 H13B 109.470 no . . .
N3 C13 H13C 109.468 no . . .
H13A C13 H13B 109.464 no . . .
H13A C13 H13C 109.471 no . . .
H13B C13 H13C 109.479 no . . .
N3 C14 H14A 109.479 no . . .
N3 C14 H14B 109.470 no . . .
N3 C14 H14C 109.465 no . . .
H14A C14 H14B 109.478 no . . .
H14A C14 H14C 109.467 no . . .
H14B C14 H14C 109.469 no . . .
N4 C15 H15A 109.476 no . . .
N4 C15 H15B 109.465 no . . .
N4 C15 H15C 109.471 no . . .
H15A C15 H15B 109.477 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.469 no . . .
N4 C16 H16A 109.463 no . . .
N4 C16 H16B 109.477 no . . .
N4 C16 H16C 109.465 no . . .
H16A C16 H16B 109.472 no . . .
H16A C16 H16C 109.476 no . . .
H16B C16 H16C 109.473 no . . .
N5 C17 H17A 109.479 no . . .
N5 C17 H17B 109.476 no . . .
N5 C17 H17C 109.471 no . . .
H17A C17 H17B 109.466 no . . .
H17A C17 H17C 109.470 no . . .
H17B C17 H17C 109.466 no . . .
N5 C18 H18A 109.481 no . . .
N5 C18 H18B 109.479 no . . .
N5 C18 H18C 109.475 no . . .
H18A C18 H18B 109.469 no . . .
H18A C18 H18C 109.455 no . . .
H18B C18 H18C 109.469 no . . .
N6 C19 H19A 109.474 no . . .
N6 C19 H19B 109.474 no . . .
N6 C19 H19C 109.477 no . . .
H19A C19 H19B 109.460 no . . .
H19A C19 H19C 109.471 no . . .
H19B C19 H19C 109.471 no . . .
N6 C20 H20A 109.480 no . . .
N6 C20 H20B 109.471 no . . .
N6 C20 H20C 109.475 no . . .
H20A C20 H20B 109.468 no . . .
H20A C20 H20C 109.464 no . . .
H20B C20 H20C 109.471 no . . .
C24 C23 H23 119.994 no . . .
C28 C23 H23 120.005 no . . .
C23 C24 H24 120.008 no . . .
C25 C24 H24 119.993 no . . .
C24 C25 H25 119.996 no . . .
C26 C25 H25 120.004 no . . .
C25 C26 H26 119.991 no . . .
C27 C26 H26 120.010 no . . .
C26 C27 H27 119.999 no . . .
C28 C27 H27 119.993 no . . .
C23 C28 H28 119.998 no . . .
C27 C28 H28 120.009 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
W2 W1 O4 S4 -130.9(7) no . . . .
O4 W1 W2 O1 -101.40(14) no . . . .
O4 W1 W2 O3 2.03(14) no . . . 3_676
O4 W1 W2 N1 55.27(14) no . . . .
O4 W1 W2 N2 -169.44(14) no . . . .
O4 W1 W2 N3 -49.01(14) no . . . .
O4 W1 W2 N6 128.20(14) no . . . .
W2 W1 N1 W2 0.000(12) no . . . .
W2 W1 N1 C1 -173.6(6) no . . . .
N1 W1 W2 O1 -156.67(18) no . . . .
N1 W1 W2 O3 -53.24(18) no . . . 3_676
N1 W1 W2 N1 0.00(18) no . . . .
N1 W1 W2 N2 135.30(18) no . . . .
N1 W1 W2 N3 -104.28(18) no . . . .
N1 W1 W2 N6 72.93(18) no . . . .
W2 W1 N2 W2 0.0 no . . . .
W2 W1 N2 C7 167.8(6) no . . . .
N2 W1 W2 O1 68.04(19) no . . . .
N2 W1 W2 O3 171.47(19) no . . . 3_676
N2 W1 W2 N1 -135.30(19) no . . . .
N2 W1 W2 N2 0.00(19) no . . . .
N2 W1 W2 N3 120.43(19) no . . . .
N2 W1 W2 N6 -62.36(19) no . . . .
W2 W1 N3 W2 -0.0 no . . . .
W2 W1 N3 C13 114.5(3) no . . . .
W2 W1 N3 C14 -111.6(3) no . . . .
N3 W1 W2 O1 -52.39(16) no . . . .
N3 W1 W2 O3 51.04(16) no . . . 3_676
N3 W1 W2 N1 104.28(16) no . . . .
N3 W1 W2 N2 -120.43(16) no . . . .
N3 W1 W2 N3 -0.00(16) no . . . .
N3 W1 W2 N6 177.21(16) no . . . .
W2 W1 N4 C15 18.5(5) no . . . .
W2 W1 N4 C16 -156.1(3) no . . . .
N4 W1 W2 O1 12.9(2) no . . . .
N4 W1 W2 O3 116.3(2) no . . . 3_676
N4 W1 W2 N1 169.6(2) no . . . .
N4 W1 W2 N2 -55.1(2) no . . . .
N4 W1 W2 N3 65.3(2) no . . . .
N4 W1 W2 N6 -117.5(2) no . . . .
W2 W1 N5 C17 -168.7(3) no . . . .
W2 W1 N5 C18 12.7(4) no . . . .
N5 W1 W2 O1 144.97(17) no . . . .
N5 W1 W2 O3 -111.60(17) no . . . 3_676
N5 W1 W2 N1 -58.37(17) no . . . .
N5 W1 W2 N2 76.93(17) no . . . .
N5 W1 W2 N3 -162.64(17) no . . . .
N5 W1 W2 N6 14.57(17) no . . . .
O4 W1 N1 W2 -137.55(16) no . . . .
O4 W1 N1 C1 48.8(5) no . . . .
N1 W1 O4 S4 -93.7(8) no . . . .
O4 W1 N3 W2 141.48(15) no . . . .
O4 W1 N3 C13 -104.0(3) no . . . .
O4 W1 N3 C14 29.9(3) no . . . .
N3 W1 O4 S4 -169.1(8) no . . . .
O4 W1 N4 C15 149.8(4) no . . . .
O4 W1 N4 C16 -24.7(4) no . . . .
N4 W1 O4 S4 95.4(8) no . . . .
O4 W1 N5 C17 60.0(4) no . . . .
O4 W1 N5 C18 -118.5(4) no . . . .
N5 W1 O4 S4 -3.5(8) no . . . .
N1 W1 N2 W2 -31.17(17) no . . . .
N1 W1 N2 C7 136.6(5) no . . . .
N2 W1 N1 W2 32.06(18) no . . . .
N2 W1 N1 C1 -141.6(5) no . . . .
N1 W1 N3 W2 47.28(15) no . . . .
N1 W1 N3 C13 161.8(3) no . . . .
N1 W1 N3 C14 -64.3(3) no . . . .
N3 W1 N1 W2 -54.51(17) no . . . .
N3 W1 N1 C1 131.9(6) no . . . .
N1 W1 N5 C17 152.5(4) no . . . .
N1 W1 N5 C18 -26.0(4) no . . . .
N5 W1 N1 W2 132.4(2) no . . . .
N5 W1 N1 C1 -41.2(5) no . . . .
N2 W1 N3 W2 -40.65(16) no . . . .
N2 W1 N3 C13 73.9(3) no . . . .
N2 W1 N3 C14 -152.2(3) no . . . .
N3 W1 N2 W2 44.74(17) no . . . .
N3 W1 N2 C7 -147.5(5) no . . . .
N2 W1 N4 C15 -19.8(4) no . . . .
N2 W1 N4 C16 165.6(4) no . . . .
N4 W1 N2 W2 139.50(19) no . . . .
N4 W1 N2 C7 -52.7(5) no . . . .
N2 W1 N5 C17 -120.5(4) no . . . .
N2 W1 N5 C18 61.0(4) no . . . .
N5 W1 N2 W2 -120.84(18) no . . . .
N5 W1 N2 C7 46.9(5) no . . . .
N3 W1 N4 C15 66.4(4) no . . . .
N3 W1 N4 C16 -108.2(4) no . . . .
N4 W1 N3 W2 -133.90(17) no . . . .
N4 W1 N3 C13 -19.4(3) no . . . .
N4 W1 N3 C14 114.5(3) no . . . .
N4 W1 N5 C17 -25.1(4) no . . . .
N4 W1 N5 C18 156.3(4) no . . . .
N5 W1 N4 C15 -120.9(4) no . . . .
N5 W1 N4 C16 64.5(4) no . . . .
W1 W2 O1 S3 -129.8(4) no . . . .
W1 W2 O3 S3 -114.7(6) no . . 3_676 3_676
W1 W2 N1 W1 0.000(11) no . . . .
W1 W2 N1 C1 174.5(6) no . . . .
W1 W2 N2 W1 0.0 no . . . .
W1 W2 N2 C7 -166.9(6) no . . . .
W1 W2 N3 W1 -0.0 no . . . .
W1 W2 N3 C13 -112.0(3) no . . . .
W1 W2 N3 C14 112.6(3) no . . . .
W1 W2 N6 C19 0.6(5) no . . . .
W1 W2 N6 C20 -175.6(2) no . . . .
O1 W2 O3 S3 10.3(6) no . . 3_676 3_676
O3 W2 O1 S3 101.0(5) no 3_676 . . .
O1 W2 N2 W1 -129.67(15) no . . . .
O1 W2 N2 C7 63.4(5) no . . . .
N2 W2 O1 S3 -83.4(5) no . . . .
O1 W2 N3 W1 139.03(14) no . . . .
O1 W2 N3 C13 27.0(3) no . . . .
O1 W2 N3 C14 -108.4(3) no . . . .
N3 W2 O1 S3 -170.8(5) no . . . .
O1 W2 N6 C19 -140.5(3) no . . . .
O1 W2 N6 C20 43.3(4) no . . . .
N6 W2 O1 S3 14.4(5) no . . . .
O3 W2 N1 W1 141.34(15) no 3_676 . . .
O3 W2 N1 C1 -44.2(5) no 3_676 . . .
N1 W2 O3 S3 -155.5(6) no . . 3_676 3_676
O3 W2 N3 W1 -142.63(13) no 3_676 . . .
O3 W2 N3 C13 105.3(3) no 3_676 . . .
O3 W2 N3 C14 -30.1(3) no 3_676 . . .
N3 W2 O3 S3 -74.8(6) no . . 3_676 3_676
O3 W2 N6 C19 141.5(4) no 3_676 . . .
O3 W2 N6 C20 -34.7(4) no 3_676 . . .
N6 W2 O3 S3 103.5(6) no . . 3_676 3_676
N1 W2 N2 W1 35.17(19) no . . . .
N1 W2 N2 C7 -131.7(5) no . . . .
N2 W2 N1 W1 -33.21(19) no . . . .
N2 W2 N1 C1 141.3(5) no . . . .
N1 W2 N3 W1 -53.24(16) no . . . .
N1 W2 N3 C13 -165.3(3) no . . . .
N1 W2 N3 C14 59.3(3) no . . . .
N3 W2 N1 W1 54.05(16) no . . . .
N3 W2 N1 C1 -131.5(5) no . . . .
N1 W2 N6 C19 53.2(4) no . . . .
N1 W2 N6 C20 -123.0(4) no . . . .
N6 W2 N1 W1 -131.79(17) no . . . .
N6 W2 N1 C1 42.7(5) no . . . .
N2 W2 N3 W1 42.01(16) no . . . .
N2 W2 N3 C13 -70.0(3) no . . . .
N2 W2 N3 C14 154.6(3) no . . . .
N3 W2 N2 W1 -45.33(17) no . . . .
N3 W2 N2 C7 147.8(5) no . . . .
N2 W2 N6 C19 -43.3(4) no . . . .
N2 W2 N6 C20 140.5(4) no . . . .
N6 W2 N2 W1 136.81(18) no . . . .
N6 W2 N2 C7 -30.1(5) no . . . .
O2 S3 O1 W2 15.1(6) no . . . .
O1 S3 O3 W2 44.3(7) no . . . 3_676
O3 S3 O1 W2 -121.0(5) no . . . .
O1 S3 C21 F1 63.7(4) no . . . .
O1 S3 C21 F2 -55.8(5) no . . . .
O1 S3 C21 F3 -175.9(4) no . . . .
C21 S3 O1 W2 128.7(5) no . . . .
O2 S3 O3 W2 -91.7(7) no . . . 3_676
O2 S3 C21 F1 -174.7(4) no . . . .
O2 S3 C21 F2 65.7(5) no . . . .
O2 S3 C21 F3 -54.3(5) no . . . .
O3 S3 C21 F1 -52.2(4) no . . . .
O3 S3 C21 F2 -171.8(4) no . . . .
O3 S3 C21 F3 68.1(5) no . . . .
C21 S3 O3 W2 153.8(6) no . . . 3_676
O5 S4 O4 W1 72.5(10) no . . . .
O6 S4 O4 W1 -62.3(9) no . . . .
O4 S4 C22 F4 -75.2(6) no . . . .
O4 S4 C22 F5 174.3(6) no . . . .
O4 S4 C22 F6 37.8(7) no . . . .
C22 S4 O4 W1 -165.3(8) no . . . .
O5 S4 C22 F4 52.5(7) no . . . .
O5 S4 C22 F5 -58.0(8) no . . . .
O5 S4 C22 F6 165.4(6) no . . . .
O6 S4 C22 F4 170.5(6) no . . . .
O6 S4 C22 F5 60.0(8) no . . . .
O6 S4 C22 F6 -76.5(7) no . . . .
W1 N1 C1 C2 162.4(4) no . . . .
W1 N1 C1 C6 -14.8(10) no . . . .
W2 N1 C1 C2 -8.4(9) no . . . .
W2 N1 C1 C6 174.4(4) no . . . .
W1 N2 C7 C8 177.2(3) no . . . .
W1 N2 C7 C12 -4.4(9) no . . . .
W2 N2 C7 C8 -22.1(9) no . . . .
W2 N2 C7 C12 156.3(4) no . . . .
N1 C1 C2 C3 -176.9(5) no . . . .
N1 C1 C6 C5 176.0(5) no . . . .
C2 C1 C6 C5 -1.3(9) no . . . .
C6 C1 C2 C3 0.3(9) no . . . .
C1 C2 C3 C4 0.7(10) no . . . .
C2 C3 C4 C5 -0.8(11) no . . . .
C3 C4 C5 C6 -0.2(11) no . . . .
C4 C5 C6 C1 1.2(10) no . . . .
N2 C7 C8 C9 178.3(5) no . . . .
N2 C7 C12 C11 -178.5(5) no . . . .
C8 C7 C12 C11 -0.1(8) no . . . .
C12 C7 C8 C9 -0.0(8) no . . . .
C7 C8 C9 C10 0.4(9) no . . . .
C8 C9 C10 C11 -0.7(10) no . . . .
C9 C10 C11 C12 0.5(10) no . . . .
C10 C11 C12 C7 -0.1(9) no . . . .
C24 C23 C28 C27 -0.0(12) no . . . .
C28 C23 C24 C25 0.0(13) no . . . .
C23 C24 C25 C26 -0.0(13) no . . . .
C24 C25 C26 C27 0.0(12) no . . . .
C25 C26 C27 C28 -0.0(12) no . . . .
C26 C27 C28 C23 0.0(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
W1 C12 3.598(6) no . .
W2 C2 3.539(6) no . .
S3 O1 3.526(4) no . 3_676
F1 O1 2.975(6) no . .
F1 O3 2.895(6) no . .
F1 C2 3.503(7) no . 3_676
F1 C13 3.534(7) no . .
F1 C20 3.287(8) no . 3_676
F2 O1 2.884(6) no . .
F2 O2 3.008(6) no . .
F2 C8 3.331(8) no . .
F3 O2 2.917(7) no . .
F3 O3 3.022(6) no . .
F3 C2 3.379(8) no . 3_676
F3 C3 3.574(9) no . 3_676
F4 O4 3.028(9) no . .
F4 O5 2.884(12) no . .
F4 C14 3.315(9) no . .
F5 O5 2.999(10) no . .
F5 O6 2.816(11) no . .
F6 O4 2.804(8) no . .
F6 O6 3.004(11) no . .
O1 O1 3.323(6) no . 3_676
O1 C13 2.990(7) no . .
O1 C20 3.318(8) no . .
O1 C20 3.595(8) no . 3_676
O2 N6 3.560(7) no . .
O2 C8 3.375(7) no . .
O2 C14 3.390(7) no . 3_676
O2 C20 3.235(8) no . .
O3 C1 3.354(7) no . 3_676
O3 C2 3.231(7) no . 3_676
O3 C14 3.054(7) no . 3_676
O3 C20 3.059(7) no . 3_676
O4 C6 3.578(8) no . .
O4 C14 2.968(7) no . .
O4 C16 2.988(8) no . .
O4 C17 3.389(8) no . .
O5 C6 3.345(9) no . .
O6 C16 3.239(12) no . .
N1 C14 3.053(8) no . .
N1 C18 3.063(8) no . .
N1 C19 3.463(8) no . .
N2 C13 3.450(8) no . .
N2 C15 3.086(8) no . .
N2 C19 3.296(8) no . .
N4 C7 3.528(7) no . .
N4 C12 3.502(8) no . .
N4 C13 3.207(8) no . .
N4 C17 3.249(8) no . .
N5 C1 3.563(7) no . .
N5 C6 3.592(8) no . .
N5 C12 3.515(8) no . .
N6 C1 3.580(7) no . .
N6 C2 3.367(8) no . .
N6 C7 3.513(7) no . .
N6 C8 3.469(8) no . .
C1 C4 2.787(9) no . .
C1 C18 3.289(9) no . .
C2 C5 2.754(9) no . .
C3 C6 2.774(9) no . .
C6 C18 3.321(10) no . .
C7 C10 2.795(9) no . .
C7 C15 3.311(9) no . .
C7 C19 3.506(9) no . .
C8 C11 2.773(9) no . .
C8 C19 3.512(9) no . .
C9 C12 2.777(8) no . .
C12 C15 3.309(10) no . .
C13 C15 3.208(9) no . .
C16 C17 3.351(10) no . .
C23 C26 2.780(11) no . .
C24 C27 2.780(11) no . .
C25 C28 2.780(10) no . .
F1 C25 3.520(9) no . .
F2 F3 3.428(6) no . 3_666
F2 C3 3.443(8) no . 1_545
F3 F2 3.428(6) no . 3_666
F3 F3 3.124(6) no . 3_666
F4 C26 3.312(9) no . 2_655
F5 C2 3.418(8) no . 4_574
F5 C3 3.303(8) no . 4_574
F5 C11 3.539(8) no . 2_555
F5 C19 3.500(10) no . 4_574
O2 C27 3.412(10) no . 4_565
O5 C17 3.282(10) no . 2_555
O6 C5 3.350(11) no . 2_545
O6 C11 3.559(10) no . 2_555
C2 F5 3.418(8) no . 4_575
C3 F2 3.443(8) no . 1_565
C3 F5 3.303(8) no . 4_575
C4 C15 3.549(9) no . 1_565
C5 O6 3.350(11) no . 2_555
C9 C18 3.548(10) no . 3_576
C10 C18 3.400(10) no . 3_576
C11 F5 3.539(8) no . 2_545
C11 O6 3.559(10) no . 2_545
C13 C26 3.458(11) no . .
C14 C26 3.578(11) no . 2_655
C15 C4 3.549(9) no . 1_545
C17 O5 3.282(10) no . 2_545
C18 C9 3.548(10) no . 3_576
C18 C10 3.400(10) no . 3_576
C19 F5 3.500(10) no . 4_575
C25 F1 3.520(9) no . .
C26 F4 3.312(9) no . 2_645
C26 C13 3.458(11) no . .
C26 C14 3.578(11) no . 2_645
C27 O2 3.412(10) no . 4_564
W1 H6 3.4625 no . .
W1 H12 3.2056 no . .
W1 H13A 3.1823 no . .
W1 H13B 3.4773 no . .
W1 H14A 3.1845 no . .
W1 H14C 3.4780 no . .
W1 H15A 3.0121 no . .
W1 H16A 3.0998 no . .
W1 H17A 2.9790 no . .
W1 H18A 3.0249 no . .
W2 H2 3.1675 no . .
W2 H8 3.3018 no . .
W2 H13A 3.1992 no . .
W2 H13C 3.4972 no . .
W2 H14A 3.1318 no . .
W2 H14B 3.4606 no . .
W2 H18A 3.5626 no . .
W2 H19A 2.9577 no . .
W2 H20A 3.0128 no . .
S3 H8 3.0749 no . .
S3 H14B 3.1230 no . 3_676
S3 H20A 3.0314 no . .
S3 H20A 3.0270 no . 3_676
S3 H20C 3.5822 no . .
S4 H6 3.0671 no . .
S4 H14C 3.4903 no . .
S4 H16A 2.8191 no . .
S4 H17A 3.5509 no . .
F1 H2 2.7990 no . 3_676
F1 H3 3.5846 no . 3_676
F1 H13A 3.1578 no . .
F1 H13C 2.9959 no . .
F1 H20A 2.9723 no . 3_676
F1 H20B 2.7525 no . 3_676
F2 H8 2.9815 no . .
F2 H13A 3.0381 no . .
F2 H15A 3.2681 no . .
F3 H2 3.1884 no . 3_676
F3 H3 3.5217 no . 3_676
F4 H14A 3.2194 no . .
F4 H14C 2.5638 no . .
F6 H13B 3.5670 no . .
F6 H14C 2.7868 no . .
F6 H16A 3.3048 no . .
F6 H16B 3.2412 no . .
O1 H8 2.9794 no . .
O1 H13A 2.7975 no . .
O1 H13C 2.7653 no . .
O1 H20A 2.8033 no . .
O1 H20A 2.6477 no . 3_676
O2 H8 2.4459 no . .
O2 H14A 3.3975 no . 3_676
O2 H14B 2.5787 no . 3_676
O2 H20A 2.9681 no . .
O2 H20C 2.8390 no . .
O3 H2 2.7015 no . 3_676
O3 H14A 2.8584 no . 3_676
O3 H14B 2.8060 no . 3_676
O3 H20A 3.3298 no . .
O3 H20A 2.5274 no . 3_676
O3 H20B 3.3201 no . 3_676
O4 H6 2.8396 no . .
O4 H14A 2.8185 no . .
O4 H14C 2.6960 no . .
O4 H16A 2.4118 no . .
O4 H16B 3.3333 no . .
O4 H17A 3.0756 no . .
O4 H17C 3.5233 no . .
O5 H6 2.4933 no . .
O6 H16A 2.2827 no . .
O6 H16B 3.5275 no . .
O6 H17A 3.0929 no . .
O6 H17C 3.3875 no . .
N1 H2 2.6284 no . .
N1 H6 2.6016 no . .
N1 H14A 2.5235 no . .
N1 H18A 2.4696 no . .
N1 H18B 3.4596 no . .
N1 H19A 3.0981 no . .
N2 H8 2.6153 no . .
N2 H12 2.6233 no . .
N2 H13A 2.9897 no . .
N2 H15A 2.4509 no . .
N2 H18A 3.2963 no . .
N2 H19A 2.8038 no . .
N3 H15A 3.4053 no . .
N4 H12 2.9668 no . .
N4 H13A 2.9280 no . .
N4 H13B 3.0987 no . .
N4 H17A 2.6527 no . .
N5 H6 3.1438 no . .
N5 H12 2.8553 no . .
N5 H16A 3.3649 no . .
N6 H2 2.6709 no . .
N6 H8 2.9873 no . .
C1 H3 3.2740 no . .
C1 H5 3.2624 no . .
C1 H14A 3.0300 no . .
C1 H18A 2.6415 no . .
C1 H18B 3.3342 no . .
C1 H19A 3.5798 no . .
C2 H4 3.2430 no . .
C2 H6 3.2610 no . .
C2 H18A 3.3712 no . .
C2 H19C 3.2036 no . .
C2 H20B 3.5857 no . .
C3 H5 3.2443 no . .
C4 H2 3.2396 no . .
C4 H6 3.2591 no . .
C5 H3 3.2469 no . .
C6 H2 3.2572 no . .
C6 H4 3.2603 no . .
C6 H14A 3.5048 no . .
C6 H18A 3.0158 no . .
C6 H18B 2.9804 no . .
C7 H9 3.2693 no . .
C7 H11 3.2620 no . .
C7 H15A 2.5822 no . .
C7 H15B 3.5106 no . .
C7 H19A 3.0046 no . .
C7 H19B 3.5174 no . .
C8 H10 3.2678 no . .
C8 H12 3.2747 no . .
C8 H15A 3.4273 no . .
C8 H19A 3.3554 no . .
C8 H19B 3.1854 no . .
C9 H11 3.2564 no . .
C10 H8 3.2663 no . .
C10 H12 3.2669 no . .
C11 H9 3.2569 no . .
C12 H8 3.2736 no . .
C12 H10 3.2686 no . .
C12 H15A 2.8900 no . .
C12 H15B 3.1320 no . .
C13 H14A 3.2386 no . .
C13 H14B 2.5686 no . .
C13 H14C 2.5686 no . .
C13 H15A 2.9825 no . .
C13 H15C 2.9686 no . .
C13 H20A 3.2345 no . 3_676
C14 H13A 3.2383 no . .
C14 H13B 2.5691 no . .
C14 H13C 2.5690 no . .
C15 H12 3.0626 no . .
C15 H13A 2.5584 no . .
C15 H13B 3.1737 no . .
C15 H16A 3.2226 no . .
C15 H16B 2.5417 no . .
C15 H16C 2.5416 no . .
C16 H15A 3.2235 no . .
C16 H15B 2.5404 no . .
C16 H15C 2.5405 no . .
C16 H17A 2.4511 no . .
C17 H12 3.1408 no . .
C17 H16A 2.9294 no . .
C17 H16C 3.3698 no . .
C17 H18A 3.2384 no . .
C17 H18B 2.5841 no . .
C17 H18C 2.5841 no . .
C18 H6 3.1765 no . .
C18 H12 3.5177 no . .
C18 H17A 3.2412 no . .
C18 H17B 2.5806 no . .
C18 H17C 2.5805 no . .
C18 H19A 3.0041 no . .
C19 H2 3.1034 no . .
C19 H8 3.3313 no . .
C19 H18A 3.0451 no . .
C19 H20A 3.2527 no . .
C19 H20B 2.6063 no . .
C19 H20C 2.6064 no . .
C20 H2 3.0492 no . .
C20 H13C 2.8718 no . 3_676
C20 H14B 3.4576 no . 3_676
C20 H19A 3.2544 no . .
C20 H19B 2.6043 no . .
C20 H19C 2.6043 no . .
C21 H2 3.3207 no . 3_676
C21 H8 3.5842 no . .
C21 H13A 3.4555 no . .
C21 H20A 3.5753 no . 3_676
C22 H14C 3.0836 no . .
C22 H16A 3.5534 no . .
C23 H25 3.2650 no . .
C23 H27 3.2650 no . .
C24 H26 3.2650 no . .
C24 H28 3.2650 no . .
C25 H23 3.2650 no . .
C25 H27 3.2650 no . .
C26 H24 3.2650 no . .
C26 H28 3.2650 no . .
C27 H23 3.2651 no . .
C27 H25 3.2649 no . .
C28 H24 3.2651 no . .
C28 H26 3.2651 no . .
H2 H3 2.3210 no . .
H2 H19A 3.3964 no . .
H2 H19C 2.7212 no . .
H2 H20A 3.3121 no . .
H2 H20B 2.6598 no . .
H3 H4 2.3277 no . .
H4 H5 2.3290 no . .
H5 H6 2.3313 no . .
H6 H14A 3.4333 no . .
H6 H18A 3.1285 no . .
H6 H18B 2.7940 no . .
H8 H9 2.3261 no . .
H8 H19A 3.4167 no . .
H8 H19B 3.0098 no . .
H8 H20C 3.3236 no . .
H9 H10 2.3441 no . .
H10 H11 2.3408 no . .
H11 H12 2.3244 no . .
H12 H15A 2.9150 no . .
H12 H15B 2.8318 no . .
H12 H17A 3.2258 no . .
H12 H17B 2.8102 no . .
H12 H18C 3.2272 no . .
H13A H14B 3.4673 no . .
H13A H14C 3.4673 no . .
H13A H15A 2.1546 no . .
H13A H15B 3.4959 no . .
H13A H15C 2.3982 no . .
H13B H14A 3.4678 no . .
H13B H14B 2.8569 no . .
H13B H14C 2.3665 no . .
H13B H15A 3.2394 no . .
H13B H15C 2.7216 no . .
H13B H16B 3.3580 no . .
H13C H14A 3.4678 no . .
H13C H14B 2.3665 no . .
H13C H14C 2.8568 no . .
H13C H20A 2.3369 no . 3_676
H13C H20B 2.8367 no . 3_676
H13C H20C 2.9896 no . 3_676
H14B H20A 2.9911 no . 3_676
H14B H20C 3.0294 no . 3_676
H15A H16B 3.4444 no . .
H15A H16C 3.4444 no . .
H15B H16A 3.4426 no . .
H15B H16B 2.8251 no . .
H15B H16C 2.3280 no . .
H15C H16A 3.4427 no . .
H15C H16B 2.3282 no . .
H15C H16C 2.8251 no . .
H16A H17A 2.0291 no . .
H16A H17C 3.3306 no . .
H16B H17A 3.4004 no . .
H16C H17A 2.4479 no . .
H17A H18B 3.4803 no . .
H17A H18C 3.4803 no . .
H17B H18A 3.4751 no . .
H17B H18B 2.8754 no . .
H17B H18C 2.3889 no . .
H17C H18A 3.4751 no . .
H17C H18B 2.3889 no . .
H17C H18C 2.8754 no . .
H18A H19A 2.2137 no . .
H18A H19C 3.1848 no . .
H18C H19A 3.0650 no . .
H19A H20B 3.4991 no . .
H19A H20C 3.4992 no . .
H19B H20A 3.4960 no . .
H19B H20B 2.9012 no . .
H19B H20C 2.4199 no . .
H19C H20A 3.4960 no . .
H19C H20B 2.4198 no . .
H19C H20C 2.9011 no . .
H23 H24 2.3401 no . .
H23 H28 2.3401 no . .
H24 H25 2.3399 no . .
H25 H26 2.3399 no . .
H26 H27 2.3400 no . .
H27 H28 2.3401 no . .
F1 H25 2.9962 no . .
F1 H26 3.5139 no . .
F2 H3 2.9779 no . 1_545
F2 H4 3.3970 no . 1_545
F3 H24 3.3110 no . 3_666
F3 H25 3.0046 no . 3_666
F4 H20B 2.9212 no . 4_574
F4 H23 3.4129 no . 1_565
F4 H25 3.5621 no . 2_655
F4 H26 2.4939 no . 2_655
F5 H2 3.0696 no . 4_574
F5 H3 2.8630 no . 4_574
F5 H11 2.6120 no . 2_555
F5 H19C 2.5397 no . 4_574
F5 H20B 3.0854 no . 4_574
F6 H3 3.5959 no . 4_574
F6 H9 2.8169 no . 4_564
F6 H25 3.4306 no . 2_655
O2 H27 2.8574 no . 4_565
O5 H12 3.2471 no . 2_555
O5 H16C 2.9522 no . 2_555
O5 H17A 2.9429 no . 2_555
O5 H17B 2.7251 no . 2_555
O5 H23 2.8227 no . 1_565
O6 H4 3.5955 no . 2_545
O6 H5 2.6210 no . 2_545
O6 H10 3.3228 no . 4_564
O6 H11 3.0382 no . 2_555
O6 H12 3.4080 no . 2_555
O6 H15B 3.0411 no . 2_555
C1 H24 3.4730 no . 1_565
C4 H10 3.2790 no . 3_576
C4 H15A 3.1914 no . 1_565
C4 H15B 3.1357 no . 1_565
C5 H10 3.2380 no . 3_576
C5 H15B 3.1012 no . 1_565
C5 H16A 3.5480 no . 2_555
C5 H17A 3.4729 no . 2_555
C5 H23 3.4571 no . 1_565
C5 H24 3.4913 no . 1_565
C6 H16C 3.4817 no . 2_555
C6 H23 3.5008 no . 1_565
C6 H24 3.3037 no . 1_565
C7 H4 3.1285 no . 1_545
C7 H18C 3.5585 no . 3_576
C8 H4 3.2706 no . 1_545
C8 H18C 3.3895 no . 3_576
C9 H3 3.3718 no . 1_545
C9 H4 3.2557 no . 1_545
C9 H18B 3.0228 no . 3_576
C9 H18C 3.3209 no . 3_576
C10 H4 3.0941 no . 1_545
C10 H18A 3.2803 no . 3_576
C10 H18B 2.9382 no . 3_576
C10 H18C 3.4347 no . 3_576
C11 H4 2.9389 no . 1_545
C11 H18A 3.2666 no . 3_576
C11 H18B 3.5667 no . 3_576
C11 H18C 3.5871 no . 3_576
C11 H19C 3.3804 no . 3_576
C12 H4 2.9586 no . 1_545
C13 H26 3.3151 no . .
C14 H26 3.3942 no . 2_655
C15 H4 2.9622 no . 1_545
C15 H5 3.3182 no . 1_545
C15 H17C 3.3860 no . 2_545
C16 H5 3.5565 no . 2_545
C16 H6 3.5773 no . 2_545
C16 H17C 3.1429 no . 2_545
C16 H18B 3.3183 no . 2_545
C17 H5 3.2292 no . 2_545
C17 H16C 3.3852 no . 2_555
C17 H19B 3.4629 no . 3_576
C17 H23 3.1298 no . 2_555
C17 H28 3.5052 no . 2_555
C18 H19B 3.2484 no . 3_576
C19 H17B 3.3476 no . 3_576
C19 H18C 2.9054 no . 3_576
C19 H28 3.4927 no . 4_565
C20 H28 3.4467 no . 4_565
C22 H11 3.5589 no . 2_555
C22 H19C 3.5676 no . 4_574
C23 H15C 2.9832 no . .
C23 H17B 3.3037 no . 2_545
C23 H17C 3.5049 no . 2_545
C23 H20C 3.1773 no . 4_564
C24 H15C 3.4129 no . .
C26 H13A 3.3689 no . .
C26 H13B 3.0316 no . .
C26 H13C 3.4112 no . .
C26 H14B 3.2189 no . 2_645
C26 H14C 3.0862 no . 2_645
C26 H15C 3.4649 no . .
C27 H13B 2.9036 no . .
C27 H14B 3.1213 no . 2_645
C27 H15C 3.0424 no . .
C27 H20C 3.2302 no . 4_564
C28 H15C 2.7756 no . .
C28 H16B 3.3691 no . .
C28 H17B 3.5210 no . 2_545
C28 H17C 3.5295 no . 2_545
C28 H19B 3.3317 no . 4_564
C28 H20C 2.6773 no . 4_564
H2 F5 3.0696 no . 4_575
H3 F2 2.9779 no . 1_565
H3 F5 2.8630 no . 4_575
H3 F6 3.5959 no . 4_575
H3 C9 3.3718 no . 1_565
H3 H9 3.3624 no . 1_565
H4 F2 3.3970 no . 1_565
H4 O6 3.5955 no . 2_555
H4 C7 3.1285 no . 1_565
H4 C8 3.2706 no . 1_565
H4 C9 3.2557 no . 1_565
H4 C10 3.0941 no . 1_565
H4 C11 2.9389 no . 1_565
H4 C12 2.9586 no . 1_565
H4 C15 2.9622 no . 1_565
H4 H10 3.4926 no . 3_576
H4 H11 3.3885 no . 1_565
H4 H12 3.4164 no . 1_565
H4 H15A 2.4941 no . 1_565
H4 H15B 2.6099 no . 1_565
H4 H15C 3.4158 no . 1_565
H5 O6 2.6210 no . 2_555
H5 C15 3.3182 no . 1_565
H5 C16 3.5565 no . 2_555
H5 C17 3.2292 no . 2_555
H5 H10 3.4243 no . 3_576
H5 H15A 3.5409 no . 1_565
H5 H15B 2.5363 no . 1_565
H5 H15C 3.4500 no . 1_565
H5 H16A 2.8720 no . 2_555
H5 H16C 3.3520 no . 2_555
H5 H17A 2.6536 no . 2_555
H5 H17C 3.0006 no . 2_555
H5 H23 3.2513 no . 1_565
H6 C16 3.5773 no . 2_555
H6 H16A 3.5044 no . 2_555
H6 H16C 2.8067 no . 2_555
H6 H17A 3.3723 no . 2_555
H6 H23 3.3153 no . 1_565
H6 H24 3.5775 no . 1_565
H8 H28 3.3472 no . 4_565
H9 F6 2.8169 no . 4_565
H9 H3 3.3624 no . 1_545
H9 H16A 3.5648 no . 4_565
H9 H16B 2.9158 no . 4_565
H9 H18B 3.1337 no . 3_576
H9 H28 3.4274 no . 4_565
H10 O6 3.3228 no . 4_565
H10 C4 3.2790 no . 3_576
H10 C5 3.2380 no . 3_576
H10 H4 3.4926 no . 3_576
H10 H5 3.4243 no . 3_576
H10 H10 3.3422 no . 3_566
H10 H11 3.2876 no . 3_566
H10 H18A 3.4552 no . 3_576
H10 H18B 3.0082 no . 3_576
H11 F5 2.6120 no . 2_545
H11 O6 3.0382 no . 2_545
H11 C22 3.5589 no . 2_545
H11 H4 3.3885 no . 1_545
H11 H10 3.2876 no . 3_566
H11 H18A 3.4233 no . 3_576
H11 H19A 3.5336 no . 3_576
H11 H19C 2.8580 no . 3_576
H12 O5 3.2471 no . 2_545
H12 O6 3.4080 no . 2_545
H12 H4 3.4164 no . 1_545
H12 H19C 3.3424 no . 3_576
H13A C26 3.3689 no . .
H13A H26 3.4224 no . .
H13B C26 3.0316 no . .
H13B C27 2.9036 no . .
H13B H26 2.9679 no . .
H13B H27 2.7440 no . .
H13C C26 3.4112 no . .
H13C H26 3.0218 no . .
H14A H24 2.9349 no . 1_565
H14A H26 3.5917 no . 2_655
H14B C26 3.2189 no . 2_655
H14B C27 3.1213 no . 2_655
H14B H26 3.2481 no . 2_655
H14B H27 3.0834 no . 2_655
H14C C26 3.0862 no . 2_655
H14C H26 2.8357 no . 2_655
H15A C4 3.1914 no . 1_545
H15A H4 2.4941 no . 1_545
H15A H5 3.5409 no . 1_545
H15B O6 3.0411 no . 2_545
H15B C4 3.1357 no . 1_545
H15B C5 3.1012 no . 1_545
H15B H4 2.6099 no . 1_545
H15B H5 2.5363 no . 1_545
H15B H17C 2.7862 no . 2_545
H15C C23 2.9832 no . .
H15C C24 3.4129 no . .
H15C C26 3.4649 no . .
H15C C27 3.0424 no . .
H15C C28 2.7756 no . .
H15C H4 3.4158 no . 1_545
H15C H5 3.4500 no . 1_545
H15C H17C 3.2238 no . 2_545
H15C H23 3.3737 no . .
H15C H27 3.4616 no . .
H15C H28 3.0609 no . .
H16A C5 3.5480 no . 2_545
H16A H5 2.8720 no . 2_545
H16A H6 3.5044 no . 2_545
H16A H9 3.5648 no . 4_564
H16A H18B 3.5659 no . 2_545
H16B C28 3.3691 no . .
H16B H9 2.9158 no . 4_564
H16B H17C 2.9715 no . 2_545
H16B H18B 3.0468 no . 2_545
H16B H28 2.9875 no . .
H16C O5 2.9522 no . 2_545
H16C C6 3.4817 no . 2_545
H16C C17 3.3852 no . 2_545
H16C H5 3.3520 no . 2_545
H16C H6 2.8067 no . 2_545
H16C H17C 2.4902 no . 2_545
H16C H18B 2.8480 no . 2_545
H17A O5 2.9429 no . 2_545
H17A C5 3.4729 no . 2_545
H17A H5 2.6536 no . 2_545
H17A H6 3.3723 no . 2_545
H17A H23 3.3045 no . 2_555
H17B O5 2.7251 no . 2_545
H17B C19 3.3476 no . 3_576
H17B C23 3.3037 no . 2_555
H17B C28 3.5210 no . 2_555
H17B H19B 2.6370 no . 3_576
H17B H19C 3.2832 no . 3_576
H17B H23 2.5730 no . 2_555
H17B H28 3.0194 no . 2_555
H17C C15 3.3860 no . 2_555
H17C C16 3.1429 no . 2_555
H17C C23 3.5049 no . 2_555
H17C C28 3.5295 no . 2_555
H17C H5 3.0006 no . 2_545
H17C H15B 2.7862 no . 2_555
H17C H15C 3.2238 no . 2_555
H17C H16B 2.9715 no . 2_555
H17C H16C 2.4902 no . 2_555
H17C H23 3.0321 no . 2_555
H17C H28 3.0798 no . 2_555
H18A C10 3.2803 no . 3_576
H18A C11 3.2666 no . 3_576
H18A H10 3.4552 no . 3_576
H18A H11 3.4233 no . 3_576
H18B C9 3.0228 no . 3_576
H18B C10 2.9382 no . 3_576
H18B C11 3.5667 no . 3_576
H18B C16 3.3183 no . 2_555
H18B H9 3.1337 no . 3_576
H18B H10 3.0082 no . 3_576
H18B H16A 3.5659 no . 2_555
H18B H16B 3.0468 no . 2_555
H18B H16C 2.8480 no . 2_555
H18B H19B 3.5116 no . 3_576
H18C C7 3.5585 no . 3_576
H18C C8 3.3895 no . 3_576
H18C C9 3.3209 no . 3_576
H18C C10 3.4347 no . 3_576
H18C C11 3.5871 no . 3_576
H18C C19 2.9054 no . 3_576
H18C H19A 2.6436 no . 3_576
H18C H19B 2.3502 no . 3_576
H18C H19C 3.3772 no . 3_576
H19A H11 3.5336 no . 3_576
H19A H18C 2.6436 no . 3_576
H19B C17 3.4629 no . 3_576
H19B C18 3.2484 no . 3_576
H19B C28 3.3317 no . 4_565
H19B H17B 2.6370 no . 3_576
H19B H18B 3.5116 no . 3_576
H19B H18C 2.3502 no . 3_576
H19B H23 3.4370 no . 4_565
H19B H28 2.6066 no . 4_565
H19C F5 2.5397 no . 4_575
H19C C11 3.3804 no . 3_576
H19C C22 3.5676 no . 4_575
H19C H11 2.8580 no . 3_576
H19C H12 3.3424 no . 3_576
H19C H17B 3.2832 no . 3_576
H19C H18C 3.3772 no . 3_576
H20B F4 2.9212 no . 4_575
H20B F5 3.0854 no . 4_575
H20B H26 3.5147 no . 3_676
H20C C23 3.1773 no . 4_565
H20C C27 3.2302 no . 4_565
H20C C28 2.6773 no . 4_565
H20C H23 3.3776 no . 4_565
H20C H27 3.4607 no . 4_565
H20C H28 2.5455 no . 4_565
H23 F4 3.4129 no . 1_545
H23 O5 2.8227 no . 1_545
H23 C5 3.4571 no . 1_545
H23 C6 3.5008 no . 1_545
H23 C17 3.1298 no . 2_545
H23 H5 3.2513 no . 1_545
H23 H6 3.3153 no . 1_545
H23 H15C 3.3737 no . .
H23 H17A 3.3045 no . 2_545
H23 H17B 2.5730 no . 2_545
H23 H17C 3.0321 no . 2_545
H23 H19B 3.4370 no . 4_564
H23 H20C 3.3776 no . 4_564
H24 F3 3.3110 no . 3_666
H24 C1 3.4730 no . 1_545
H24 C5 3.4913 no . 1_545
H24 C6 3.3037 no . 1_545
H24 H6 3.5775 no . 1_545
H24 H14A 2.9349 no . 1_545
H25 F1 2.9962 no . .
H25 F3 3.0046 no . 3_666
H25 F4 3.5621 no . 2_645
H25 F6 3.4306 no . 2_645
H26 F1 3.5139 no . .
H26 F4 2.4939 no . 2_645
H26 C13 3.3151 no . .
H26 C14 3.3942 no . 2_645
H26 H13A 3.4224 no . .
H26 H13B 2.9679 no . .
H26 H13C 3.0218 no . .
H26 H14A 3.5917 no . 2_645
H26 H14B 3.2481 no . 2_645
H26 H14C 2.8357 no . 2_645
H26 H20B 3.5147 no . 3_676
H27 O2 2.8574 no . 4_564
H27 H13B 2.7440 no . .
H27 H14B 3.0834 no . 2_645
H27 H15C 3.4616 no . .
H27 H20C 3.4607 no . 4_564
H28 C17 3.5052 no . 2_545
H28 C19 3.4927 no . 4_564
H28 C20 3.4467 no . 4_564
H28 H8 3.3473 no . 4_564
H28 H9 3.4274 no . 4_564
H28 H15C 3.0609 no . .
H28 H16B 2.9875 no . .
H28 H17B 3.0194 no . 2_545
H28 H17C 3.0798 no . 2_545
H28 H19B 2.6066 no . 4_564
H28 H20C 2.5455 no . 4_564

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



