# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Dyer, Philip'
'Wright, William'
'Batsanov, A.'
'Howard, Judith'
'Tooze, Robert'
'Hanton, Martin'

_publ_contact_author_name        'Dyer, Philip'
_publ_contact_author_email       p.w.dyer@durham.ac.uk

_publ_section_title              
;
Exploring the reactivity of tungsten bis(imido) dimethyl
complexes with methyl aluminium reagents: implications
for ethylene dimerization
;

# Attachment '- Dyer_Bisimido_9_03_10.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 769100'
#TrackingRef '- Dyer_Bisimido_9_03_10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; bis(2,6-diisopropylphenyl)imidotungsten dichloride
dimethoxyethane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Cl2 N2 O2 W'
_chemical_formula_sum            'C28 H44 Cl2 N2 O2 W'
_chemical_formula_weight         695.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5913(14)
_cell_length_b                   16.009(2)
_cell_length_c                   18.714(3)
_cell_angle_alpha                80.84(3)
_cell_angle_beta                 87.75(3)
_cell_angle_gamma                76.79(2)
_cell_volume                     3049.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.97

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2419
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_process_details   
'SADABS 2006/1 (Bruker), R(int)=0.098 before correction'

_exptl_special_details           
;The data collection nominally covered full sphere of reciprocal
space, by a combination of 4 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 10s exposure), every run at a different \f angle.
Crystal to detector distance 4.41 cm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            43557
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         30.00
_reflns_number_total             17064
_reflns_number_gt                14904
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. Methyl groups
were refined as rigid bodies rotating around C---C and O---C bonds, with a
common refined U for three H atoms. Other H atoms: riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+1.6342P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17064
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
W W 0.198479(7) 0.316211(5) 0.139983(4) 0.01379(2) Uani 1 1 d . . .
Cl1 Cl 0.30488(5) 0.30087(3) 0.25281(3) 0.02042(10) Uani 1 1 d . . .
Cl2 Cl 0.02872(5) 0.37822(3) 0.05415(3) 0.02111(10) Uani 1 1 d . . .
O1 O 0.01843(14) 0.32273(9) 0.21804(8) 0.0200(3) Uani 1 1 d . . .
O2 O 0.12941(15) 0.45668(9) 0.16914(8) 0.0211(3) Uani 1 1 d . . .
N1 N 0.20070(16) 0.20661(11) 0.13681(9) 0.0159(3) Uani 1 1 d . . .
N2 N 0.32808(16) 0.33682(11) 0.08336(9) 0.0166(3) Uani 1 1 d . . .
C1 C 0.0035(2) 0.24571(15) 0.26648(12) 0.0265(5) Uani 1 1 d . . .
H10 H -0.0865 0.2532 0.2839 0.038(4) Uiso 1 1 d R . .
H11 H 0.0617 0.2357 0.3081 0.038(4) Uiso 1 1 d R . .
H12 H 0.0249 0.1952 0.2409 0.038(4) Uiso 1 1 d R . .
C2 C -0.0147(2) 0.39881(14) 0.25265(12) 0.0262(5) Uani 1 1 d . . .
H21 H 0.0442 0.3929 0.2938 0.031 Uiso 1 1 d R . .
H22 H -0.1048 0.4069 0.2711 0.031 Uiso 1 1 d R . .
C3 C -0.0013(2) 0.47485(15) 0.19705(12) 0.0262(5) Uani 1 1 d . . .
H31 H -0.0642 0.4830 0.1574 0.031 Uiso 1 1 d R . .
H32 H -0.0182 0.5285 0.2192 0.031 Uiso 1 1 d R . .
C4 C 0.1557(2) 0.52947(14) 0.11895(13) 0.0285(5) Uani 1 1 d . . .
H41 H 0.1455 0.5804 0.1435 0.036(4) Uiso 1 1 d R . .
H42 H 0.0946 0.5430 0.0785 0.036(4) Uiso 1 1 d R . .
H43 H 0.2446 0.5146 0.1004 0.036(4) Uiso 1 1 d R . .
C5 C 0.22722(19) 0.12392(13) 0.11734(11) 0.0160(4) Uani 1 1 d . . .
C6 C 0.1296(2) 0.09743(13) 0.08346(11) 0.0198(4) Uani 1 1 d . . .
C7 C 0.1600(2) 0.01561(14) 0.06258(12) 0.0261(5) Uani 1 1 d . . .
H7 H 0.0955 -0.0034 0.0397 0.031 Uiso 1 1 calc R . .
C8 C 0.2812(2) -0.03864(15) 0.07413(13) 0.0292(5) Uani 1 1 d . . .
H8 H 0.3000 -0.0938 0.0585 0.035 Uiso 1 1 calc R . .
C9 C 0.3752(2) -0.01230(14) 0.10857(12) 0.0255(5) Uani 1 1 d . . .
H9 H 0.4578 -0.0506 0.1173 0.031 Uiso 1 1 calc R . .
C10 C 0.3517(2) 0.06880(13) 0.13080(11) 0.0190(4) Uani 1 1 d . . .
C11 C 0.43196(19) 0.32589(13) 0.03493(11) 0.0166(4) Uani 1 1 d . . .
C12 C 0.4216(2) 0.29078(13) -0.02910(11) 0.0185(4) Uani 1 1 d . . .
C13 C 0.5256(2) 0.28469(15) -0.07719(12) 0.0237(4) Uani 1 1 d . . .
H13 H 0.5194 0.2626 -0.1208 0.028 Uiso 1 1 calc R . .
C14 C 0.6377(2) 0.30990(16) -0.06346(12) 0.0271(5) Uani 1 1 d . . .
H14 H 0.7069 0.3054 -0.0975 0.033 Uiso 1 1 calc R . .
C15 C 0.6484(2) 0.34182(15) 0.00017(12) 0.0241(4) Uani 1 1 d . . .
H15 H 0.7266 0.3574 0.0101 0.029 Uiso 1 1 calc R . .
C16 C 0.5465(2) 0.35145(13) 0.04991(11) 0.0190(4) Uani 1 1 d . . .
C17 C -0.0041(2) 0.15594(14) 0.06872(12) 0.0219(4) Uani 1 1 d . . .
H17 H -0.0085 0.2090 0.0914 0.026 Uiso 1 1 calc R . .
C18 C -0.1119(2) 0.11276(17) 0.10203(14) 0.0314(5) Uani 1 1 d . . .
H181 H -0.1007 0.0982 0.1546 0.033(4) Uiso 1 1 d R . .
H182 H -0.1090 0.0597 0.0815 0.033(4) Uiso 1 1 d R . .
H183 H -0.1958 0.1532 0.0911 0.033(4) Uiso 1 1 d R . .
C19 C -0.0249(2) 0.18500(16) -0.01298(13) 0.0297(5) Uani 1 1 d . . .
H191 H 0.0377 0.2197 -0.0318 0.035(4) Uiso 1 1 d R . .
H192 H -0.1132 0.2203 -0.0217 0.035(4) Uiso 1 1 d R . .
H193 H -0.0127 0.1341 -0.0377 0.035(4) Uiso 1 1 d R . .
C20 C 0.4519(2) 0.09539(14) 0.17245(12) 0.0229(4) Uani 1 1 d . . .
H20 H 0.4402 0.1598 0.1596 0.028 Uiso 1 1 calc R . .
C21 C 0.4263(2) 0.07518(16) 0.25383(12) 0.0275(5) Uani 1 1 d . . .
H211 H 0.3374 0.1044 0.2647 0.034(4) Uiso 1 1 d R . .
H212 H 0.4874 0.0961 0.2805 0.034(4) Uiso 1 1 d R . .
H213 H 0.4376 0.0124 0.2683 0.034(4) Uiso 1 1 d R . .
C22 C 0.5914(2) 0.05386(18) 0.15383(15) 0.0364(6) Uani 1 1 d . . .
H221 H 0.6056 0.0667 0.1016 0.040(5) Uiso 1 1 d R . .
H222 H 0.6075 -0.0091 0.1688 0.040(5) Uiso 1 1 d R . .
H223 H 0.6509 0.0774 0.1795 0.040(5) Uiso 1 1 d R . .
C23 C 0.2995(2) 0.26505(13) -0.04805(11) 0.0193(4) Uani 1 1 d . . .
H23 H 0.2450 0.2611 -0.0033 0.023 Uiso 1 1 calc R . .
C24 C 0.3280(2) 0.17657(15) -0.07368(13) 0.0289(5) Uani 1 1 d . . .
H241 H 0.3784 0.1327 -0.0366 0.032(4) Uiso 1 1 d R . .
H242 H 0.3779 0.1794 -0.1189 0.032(4) Uiso 1 1 d R . .
H243 H 0.2464 0.1606 -0.0819 0.032(4) Uiso 1 1 d R . .
C25 C 0.2221(2) 0.33562(16) -0.10491(13) 0.0280(5) Uani 1 1 d . . .
H251 H 0.2004 0.3911 -0.0863 0.034(4) Uiso 1 1 d R . .
H252 H 0.1421 0.3192 -0.1157 0.034(4) Uiso 1 1 d R . .
H253 H 0.2740 0.3416 -0.1492 0.034(4) Uiso 1 1 d R . .
C26 C 0.5621(2) 0.38591(14) 0.11940(11) 0.0215(4) Uani 1 1 d . . .
H26 H 0.4743 0.4015 0.1419 0.026 Uiso 1 1 calc R . .
C27 C 0.6174(2) 0.46707(16) 0.10634(14) 0.0312(5) Uani 1 1 d . . .
H271 H 0.5625 0.5116 0.0717 0.045(5) Uiso 1 1 d R . .
H272 H 0.7053 0.4525 0.0867 0.045(5) Uiso 1 1 d R . .
H273 H 0.6199 0.4892 0.1520 0.045(5) Uiso 1 1 d R . .
C28 C 0.6475(3) 0.31567(18) 0.17271(14) 0.0432(7) Uani 1 1 d . . .
H281 H 0.6101 0.2643 0.1815 0.055(6) Uiso 1 1 d R . .
H282 H 0.6522 0.3373 0.2184 0.055(6) Uiso 1 1 d R . .
H283 H 0.7349 0.3000 0.1524 0.055(6) Uiso 1 1 d R . .
W' W -0.244541(7) 0.234027(5) 0.512319(4) 0.01506(2) Uani 1 1 d . . .
Cl1' Cl -0.18018(5) 0.33576(3) 0.41874(3) 0.02400(10) Uani 1 1 d . . .
Cl2' Cl -0.34586(5) 0.11807(3) 0.55988(3) 0.02476(11) Uani 1 1 d . . .
O1' O -0.42704(15) 0.26978(11) 0.43834(8) 0.0263(3) Uani 1 1 d . . .
O2' O -0.20789(15) 0.15190(10) 0.41672(8) 0.0243(3) Uani 1 1 d . . .
N1' N -0.31814(16) 0.30655(11) 0.57102(9) 0.0178(3) Uani 1 1 d . . .
N2' N -0.08976(16) 0.18640(11) 0.54900(9) 0.0162(3) Uani 1 1 d . . .
C1' C -0.5073(2) 0.35703(17) 0.43081(15) 0.0350(6) Uani 1 1 d . . .
H10' H -0.5878 0.3586 0.4060 0.044(5) Uiso 1 1 d R . .
H11' H -0.4610 0.3976 0.4023 0.044(5) Uiso 1 1 d R . .
H12' H -0.5280 0.3741 0.4787 0.044(5) Uiso 1 1 d R . .
C2' C -0.4057(2) 0.23945(19) 0.36901(13) 0.0355(6) Uani 1 1 d . . .
H21' H -0.3616 0.2779 0.3354 0.043 Uiso 1 1 d R . .
H22' H -0.4898 0.2398 0.3476 0.043 Uiso 1 1 d R . .
C3' C -0.3243(2) 0.14907(19) 0.38114(14) 0.0354(6) Uani 1 1 d . . .
H31' H -0.3711 0.1096 0.4119 0.043 Uiso 1 1 d R . .
H32' H -0.3032 0.1275 0.3344 0.043 Uiso 1 1 d R . .
C4' C -0.1188(2) 0.06834(16) 0.42745(15) 0.0329(6) Uani 1 1 d . . .
H41' H -0.0983 0.0478 0.3808 0.045(5) Uiso 1 1 d R . .
H42' H -0.1579 0.0267 0.4598 0.045(5) Uiso 1 1 d R . .
H43' H -0.0388 0.0736 0.4493 0.045(5) Uiso 1 1 d R . .
C5' C -0.3457(2) 0.35561(13) 0.62716(11) 0.0181(4) Uani 1 1 d . . .
C6' C -0.4584(2) 0.35224(15) 0.66935(12) 0.0218(4) Uani 1 1 d . . .
C7' C -0.4843(2) 0.40271(17) 0.72478(13) 0.0303(5) Uani 1 1 d . . .
H7' H -0.5591 0.4009 0.7542 0.036 Uiso 1 1 calc R . .
C8' C -0.4034(2) 0.45536(17) 0.73787(14) 0.0329(6) Uani 1 1 d . . .
H8' H -0.4235 0.4898 0.7755 0.040 Uiso 1 1 calc R . .
C9' C -0.2930(2) 0.45778(16) 0.69608(13) 0.0284(5) Uani 1 1 d . . .
H9' H -0.2383 0.4944 0.7052 0.034 Uiso 1 1 calc R . .
C10' C -0.2609(2) 0.40764(14) 0.64105(12) 0.0207(4) Uani 1 1 d . . .
C11' C 0.02243(19) 0.15632(12) 0.59056(11) 0.0167(4) Uani 1 1 d . . .
C12' C 0.0127(2) 0.12822(14) 0.66606(11) 0.0205(4) Uani 1 1 d . . .
C13' C 0.1277(2) 0.09139(15) 0.70391(12) 0.0266(5) Uani 1 1 d . . .
H13' H 0.1237 0.0706 0.7542 0.032 Uiso 1 1 calc R . .
C14' C 0.2474(2) 0.08424(15) 0.67046(13) 0.0281(5) Uani 1 1 d . . .
H14' H 0.3241 0.0577 0.6975 0.034 Uiso 1 1 calc R . .
C15' C 0.2557(2) 0.11575(15) 0.59743(13) 0.0252(5) Uani 1 1 d . . .
H15' H 0.3386 0.1126 0.5754 0.030 Uiso 1 1 calc R . .
C16' C 0.1449(2) 0.15187(13) 0.55576(12) 0.0191(4) Uani 1 1 d . . .
C17' C -0.5435(2) 0.29147(16) 0.65772(12) 0.0251(5) Uani 1 1 d . . .
H17' H -0.5213 0.2730 0.6093 0.030 Uiso 1 1 calc R . .
C18' C -0.6881(2) 0.3344(2) 0.65758(16) 0.0404(6) Uani 1 1 d . . .
H184 H -0.7048 0.3872 0.6216 0.047(5) Uiso 1 1 d R . .
H185 H -0.7142 0.3492 0.7056 0.047(5) Uiso 1 1 d R . .
H186 H -0.7381 0.2941 0.6453 0.047(5) Uiso 1 1 d R . .
C19' C -0.5128(3) 0.21005(18) 0.71509(14) 0.0375(6) Uani 1 1 d . . .
H194 H -0.4208 0.1818 0.7124 0.049(5) Uiso 1 1 d R . .
H195 H -0.5656 0.1698 0.7064 0.049(5) Uiso 1 1 d R . .
H196 H -0.5325 0.2264 0.7633 0.049(5) Uiso 1 1 d R . .
C20' C -0.1432(2) 0.41244(15) 0.59345(13) 0.0240(4) Uani 1 1 d . . .
H20' H -0.1172 0.3568 0.5732 0.029 Uiso 1 1 calc R . .
C21' C -0.1800(3) 0.48608(16) 0.52971(15) 0.0358(6) Uani 1 1 d . . .
H214 H -0.2571 0.4795 0.5058 0.049(5) Uiso 1 1 d R . .
H215 H -0.1081 0.4840 0.4950 0.049(5) Uiso 1 1 d R . .
H216 H -0.1987 0.5420 0.5476 0.049(5) Uiso 1 1 d R . .
C22' C -0.0269(2) 0.4224(2) 0.63405(16) 0.0394(6) Uani 1 1 d . . .
H224 H -0.0106 0.3777 0.6770 0.049(5) Uiso 1 1 d R . .
H225 H -0.0447 0.4800 0.6489 0.049(5) Uiso 1 1 d R . .
H226 H 0.0496 0.4157 0.6025 0.049(5) Uiso 1 1 d R . .
C23' C -0.1165(2) 0.13412(15) 0.70487(12) 0.0252(5) Uani 1 1 d . . .
H23' H -0.1856 0.1683 0.6701 0.030 Uiso 1 1 calc R . .
C24' C -0.1239(3) 0.1817(2) 0.77039(14) 0.0413(7) Uani 1 1 d . . .
H244 H -0.1037 0.2387 0.7552 0.050(5) Uiso 1 1 d R . .
H245 H -0.0609 0.1473 0.8068 0.050(5) Uiso 1 1 d R . .
H246 H -0.2113 0.1893 0.7912 0.050(5) Uiso 1 1 d R . .
C25' C -0.1438(3) 0.04373(18) 0.72729(15) 0.0365(6) Uani 1 1 d . . .
H254 H -0.1467 0.0166 0.6842 0.057(6) Uiso 1 1 d R . .
H255 H -0.2272 0.0485 0.7528 0.057(6) Uiso 1 1 d R . .
H256 H -0.0746 0.0080 0.7594 0.057(6) Uiso 1 1 d R . .
C26' C 0.1544(2) 0.18920(14) 0.47662(11) 0.0208(4) Uani 1 1 d . . .
H26' H 0.0726 0.1879 0.4523 0.025 Uiso 1 1 calc R . .
C27' C 0.2678(3) 0.13881(18) 0.43688(15) 0.0381(6) Uani 1 1 d . . .
H274 H 0.2652 0.0773 0.4437 0.045(5) Uiso 1 1 d R . .
H275 H 0.3492 0.1449 0.4564 0.045(5) Uiso 1 1 d R . .
H276 H 0.2626 0.1622 0.3851 0.045(5) Uiso 1 1 d R . .
C28' C 0.1634(3) 0.28425(15) 0.47016(13) 0.0306(5) Uani 1 1 d . . .
H284 H 0.0863 0.3177 0.4919 0.039(5) Uiso 1 1 d R . .
H285 H 0.1689 0.3086 0.4189 0.039(5) Uiso 1 1 d R . .
H286 H 0.2411 0.2876 0.4954 0.039(5) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W 0.01423(4) 0.01407(4) 0.01284(4) -0.00198(3) -0.00062(3) -0.00269(3)
Cl1 0.0223(2) 0.0228(2) 0.0159(2) -0.00236(18) -0.00454(18) -0.00407(19)
Cl2 0.0214(2) 0.0217(2) 0.0181(2) -0.00170(18) -0.00545(18) -0.00038(19)
O1 0.0205(7) 0.0203(7) 0.0180(7) -0.0029(6) 0.0038(6) -0.0027(6)
O2 0.0258(8) 0.0153(7) 0.0208(7) -0.0017(6) -0.0010(6) -0.0025(6)
N1 0.0153(8) 0.0165(8) 0.0156(8) -0.0021(6) -0.0021(6) -0.0032(6)
N2 0.0177(8) 0.0189(8) 0.0132(8) -0.0027(6) -0.0013(6) -0.0037(6)
C1 0.0294(12) 0.0273(12) 0.0231(11) -0.0010(9) 0.0062(9) -0.0101(9)
C2 0.0302(12) 0.0240(11) 0.0215(11) -0.0065(9) 0.0070(9) 0.0007(9)
C3 0.0274(11) 0.0223(11) 0.0248(11) -0.0058(9) 0.0005(9) 0.0039(9)
C4 0.0385(13) 0.0174(10) 0.0290(12) 0.0023(9) -0.0039(10) -0.0084(9)
C5 0.0176(9) 0.0152(9) 0.0146(9) -0.0012(7) 0.0012(7) -0.0034(7)
C6 0.0210(10) 0.0188(10) 0.0201(10) -0.0030(8) -0.0008(8) -0.0055(8)
C7 0.0323(12) 0.0219(11) 0.0261(11) -0.0076(9) -0.0055(9) -0.0065(9)
C8 0.0385(13) 0.0186(11) 0.0298(12) -0.0085(9) -0.0026(10) -0.0012(10)
C9 0.0258(11) 0.0212(11) 0.0263(11) -0.0054(9) 0.0000(9) 0.0021(9)
C10 0.0179(10) 0.0189(10) 0.0185(10) -0.0009(8) 0.0019(8) -0.0023(8)
C11 0.0177(9) 0.0143(9) 0.0161(9) -0.0001(7) 0.0009(7) -0.0015(7)
C12 0.0197(10) 0.0171(9) 0.0168(9) -0.0013(7) -0.0007(8) -0.0010(8)
C13 0.0250(11) 0.0288(12) 0.0160(10) -0.0054(8) 0.0009(8) -0.0023(9)
C14 0.0216(11) 0.0360(13) 0.0222(11) -0.0063(9) 0.0058(9) -0.0032(9)
C15 0.0185(10) 0.0301(12) 0.0235(11) -0.0043(9) 0.0013(8) -0.0052(9)
C16 0.0193(10) 0.0191(10) 0.0178(10) -0.0012(8) -0.0003(8) -0.0039(8)
C17 0.0183(10) 0.0233(11) 0.0258(11) -0.0059(9) -0.0035(8) -0.0061(8)
C18 0.0237(11) 0.0366(14) 0.0367(14) -0.0087(11) 0.0013(10) -0.0108(10)
C19 0.0263(12) 0.0333(13) 0.0283(12) -0.0024(10) -0.0064(9) -0.0047(10)
C20 0.0151(9) 0.0206(10) 0.0314(12) -0.0008(9) -0.0035(8) -0.0023(8)
C21 0.0248(11) 0.0317(12) 0.0272(12) -0.0077(10) -0.0061(9) -0.0051(9)
C22 0.0191(11) 0.0455(16) 0.0428(15) -0.0045(12) 0.0005(10) -0.0055(11)
C23 0.0219(10) 0.0204(10) 0.0150(9) -0.0039(8) 0.0010(8) -0.0029(8)
C24 0.0306(12) 0.0266(12) 0.0313(13) -0.0121(10) 0.0072(10) -0.0061(10)
C25 0.0270(12) 0.0293(12) 0.0259(12) 0.0011(9) -0.0073(9) -0.0052(9)
C26 0.0206(10) 0.0279(11) 0.0187(10) -0.0067(8) 0.0027(8) -0.0096(9)
C27 0.0358(13) 0.0299(12) 0.0327(13) -0.0096(10) 0.0055(10) -0.0151(10)
C28 0.068(2) 0.0381(15) 0.0226(13) -0.0009(11) -0.0131(13) -0.0114(14)
W' 0.01523(4) 0.01729(4) 0.01259(4) -0.00291(3) -0.00021(3) -0.00306(3)
Cl1' 0.0251(3) 0.0254(3) 0.0189(2) 0.00195(19) 0.00369(19) -0.0047(2)
Cl2' 0.0274(3) 0.0239(3) 0.0258(3) -0.0034(2) 0.0003(2) -0.0118(2)
O1' 0.0198(8) 0.0341(9) 0.0220(8) -0.0025(7) -0.0037(6) -0.0004(7)
O2' 0.0231(8) 0.0296(8) 0.0220(8) -0.0111(6) -0.0026(6) -0.0044(6)
N1' 0.0174(8) 0.0192(8) 0.0170(8) -0.0029(7) 0.0008(6) -0.0048(7)
N2' 0.0189(8) 0.0166(8) 0.0137(8) -0.0029(6) 0.0006(6) -0.0054(6)
C1' 0.0215(11) 0.0393(14) 0.0360(14) 0.0038(11) -0.0038(10) 0.0035(10)
C2' 0.0303(13) 0.0564(17) 0.0203(11) -0.0083(11) -0.0086(10) -0.0077(12)
C3' 0.0294(13) 0.0543(17) 0.0283(13) -0.0198(12) -0.0062(10) -0.0109(12)
C4' 0.0299(12) 0.0292(13) 0.0424(15) -0.0185(11) 0.0003(11) -0.0039(10)
C5' 0.0190(10) 0.0172(9) 0.0174(9) -0.0038(7) 0.0014(8) -0.0022(8)
C6' 0.0205(10) 0.0272(11) 0.0192(10) -0.0078(8) 0.0033(8) -0.0059(8)
C7' 0.0288(12) 0.0404(14) 0.0259(12) -0.0153(10) 0.0112(10) -0.0111(10)
C8' 0.0371(14) 0.0386(14) 0.0283(12) -0.0192(11) 0.0078(10) -0.0108(11)
C9' 0.0295(12) 0.0291(12) 0.0314(13) -0.0130(10) 0.0041(10) -0.0116(10)
C10' 0.0194(10) 0.0207(10) 0.0222(10) -0.0047(8) 0.0010(8) -0.0041(8)
C11' 0.0192(9) 0.0133(9) 0.0182(9) -0.0021(7) -0.0029(7) -0.0048(7)
C12' 0.0254(11) 0.0185(10) 0.0182(10) -0.0013(8) -0.0027(8) -0.0069(8)
C13' 0.0323(12) 0.0268(12) 0.0215(11) 0.0025(9) -0.0096(9) -0.0111(10)
C14' 0.0249(11) 0.0261(12) 0.0327(13) 0.0014(10) -0.0121(10) -0.0067(9)
C15' 0.0181(10) 0.0250(11) 0.0324(12) -0.0007(9) -0.0038(9) -0.0067(8)
C16' 0.0195(10) 0.0150(9) 0.0236(10) -0.0028(8) -0.0023(8) -0.0053(8)
C17' 0.0212(11) 0.0362(13) 0.0215(11) -0.0099(9) 0.0050(8) -0.0110(9)
C18' 0.0238(12) 0.0564(18) 0.0449(16) -0.0178(14) 0.0006(11) -0.0102(12)
C19' 0.0435(15) 0.0425(15) 0.0318(14) -0.0027(11) -0.0026(11) -0.0223(13)
C20' 0.0205(10) 0.0227(11) 0.0317(12) -0.0090(9) 0.0051(9) -0.0085(8)
C21' 0.0371(14) 0.0284(13) 0.0431(15) -0.0043(11) 0.0120(12) -0.0127(11)
C22' 0.0262(13) 0.0515(17) 0.0461(16) -0.0171(13) 0.0032(11) -0.0144(12)
C23' 0.0290(12) 0.0307(12) 0.0153(10) -0.0005(9) -0.0001(9) -0.0078(9)
C24' 0.0466(16) 0.0532(18) 0.0273(13) -0.0136(12) 0.0063(12) -0.0139(14)
C25' 0.0359(14) 0.0405(15) 0.0334(14) 0.0032(11) 0.0027(11) -0.0156(12)
C26' 0.0205(10) 0.0209(10) 0.0210(10) -0.0027(8) -0.0004(8) -0.0053(8)
C27' 0.0394(15) 0.0353(14) 0.0324(14) -0.0031(11) 0.0115(11) 0.0029(11)
C28' 0.0403(14) 0.0250(12) 0.0281(12) 0.0001(9) -0.0009(10) -0.0134(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W N1 1.7598(17) . ?
W N2 1.7599(17) . ?
W O2 2.3446(15) . ?
W O1 2.3494(15) . ?
W Cl1 2.3841(7) . ?
W Cl2 2.3878(9) . ?
O1 C2 1.437(3) . ?
O1 C1 1.445(3) . ?
O2 C3 1.443(3) . ?
O2 C4 1.448(3) . ?
N1 C5 1.393(3) . ?
N2 C11 1.395(3) . ?
C1 H10 0.9824 . ?
C1 H11 0.9825 . ?
C1 H12 0.9827 . ?
C2 C3 1.499(3) . ?
C2 H21 0.9895 . ?
C2 H22 0.9895 . ?
C3 H31 0.9895 . ?
C3 H32 0.9897 . ?
C4 H41 0.9812 . ?
C4 H42 0.9809 . ?
C4 H43 0.9809 . ?
C5 C6 1.410(3) . ?
C5 C10 1.416(3) . ?
C6 C7 1.390(3) . ?
C6 C17 1.517(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C20 1.513(3) . ?
C11 C16 1.417(3) . ?
C11 C12 1.420(3) . ?
C12 C13 1.390(3) . ?
C12 C23 1.515(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C26 1.520(3) . ?
C17 C18 1.529(3) . ?
C17 C19 1.535(3) . ?
C17 H17 1.0000 . ?
C18 H181 0.9798 . ?
C18 H182 0.9799 . ?
C18 H183 0.9796 . ?
C19 H191 0.9800 . ?
C19 H192 0.9798 . ?
C19 H193 0.9802 . ?
C20 C22 1.527(3) . ?
C20 C21 1.532(3) . ?
C20 H20 1.0000 . ?
C21 H211 0.9796 . ?
C21 H212 0.9795 . ?
C21 H213 0.9797 . ?
C22 H221 0.9796 . ?
C22 H222 0.9797 . ?
C22 H223 0.9796 . ?
C23 C24 1.529(3) . ?
C23 C25 1.531(3) . ?
C23 H23 1.0000 . ?
C24 H241 0.9800 . ?
C24 H242 0.9801 . ?
C24 H243 0.9801 . ?
C25 H251 0.9799 . ?
C25 H252 0.9795 . ?
C25 H253 0.9799 . ?
C26 C27 1.525(3) . ?
C26 C28 1.525(3) . ?
C26 H26 1.0000 . ?
C27 H271 0.9795 . ?
C27 H272 0.9795 . ?
C27 H273 0.9798 . ?
C28 H281 0.9798 . ?
C28 H282 0.9796 . ?
C28 H283 0.9797 . ?
W' N1' 1.7571(18) . ?
W' N2' 1.7579(17) . ?
W' O1' 2.3307(16) . ?
W' O2' 2.3539(16) . ?
W' Cl1' 2.3852(8) . ?
W' Cl2' 2.3873(7) . ?
O1' C1' 1.448(3) . ?
O1' C2' 1.448(3) . ?
O2' C3' 1.438(3) . ?
O2' C4' 1.440(3) . ?
N1' C5' 1.393(3) . ?
N2' C11' 1.393(3) . ?
C1' H10' 0.9800 . ?
C1' H11' 0.9802 . ?
C1' H12' 0.9803 . ?
C2' C3' 1.493(4) . ?
C2' H21' 0.9898 . ?
C2' H22' 0.9894 . ?
C3' H31' 0.9897 . ?
C3' H32' 0.9897 . ?
C4' H41' 0.9805 . ?
C4' H42' 0.9805 . ?
C4' H43' 0.9803 . ?
C5' C6' 1.411(3) . ?
C5' C10' 1.414(3) . ?
C6' C7' 1.395(3) . ?
C6' C17' 1.514(3) . ?
C7' C8' 1.385(3) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.385(3) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.390(3) . ?
C9' H9' 0.9500 . ?
C10' C20' 1.513(3) . ?
C11' C16' 1.420(3) . ?
C11' C12' 1.420(3) . ?
C12' C13' 1.393(3) . ?
C12' C23' 1.515(3) . ?
C13' C14' 1.380(3) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.386(3) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.392(3) . ?
C15' H15' 0.9500 . ?
C16' C26' 1.515(3) . ?
C17' C18' 1.528(3) . ?
C17' C19' 1.531(4) . ?
C17' H17' 1.0000 . ?
C18' H184 0.9798 . ?
C18' H185 0.9796 . ?
C18' H186 0.9797 . ?
C19' H194 0.9797 . ?
C19' H195 0.9798 . ?
C19' H196 0.9798 . ?
C20' C22' 1.524(3) . ?
C20' C21' 1.531(3) . ?
C20' H20' 1.0000 . ?
C21' H214 0.9795 . ?
C21' H215 0.9798 . ?
C21' H216 0.9797 . ?
C22' H224 0.9802 . ?
C22' H225 0.9802 . ?
C22' H226 0.9802 . ?
C23' C25' 1.530(3) . ?
C23' C24' 1.534(3) . ?
C23' H23' 1.0000 . ?
C24' H244 0.9803 . ?
C24' H245 0.9800 . ?
C24' H246 0.9801 . ?
C25' H254 0.9801 . ?
C25' H255 0.9798 . ?
C25' H256 0.9798 . ?
C26' C27' 1.525(3) . ?
C26' C28' 1.532(3) . ?
C26' H26' 1.0000 . ?
C27' H274 0.9800 . ?
C27' H275 0.9796 . ?
C27' H276 0.9800 . ?
C28' H284 0.9808 . ?
C28' H285 0.9809 . ?
C28' H286 0.9806 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W N2 103.89(8) . . ?
N1 W O2 159.36(7) . . ?
N2 W O2 96.69(7) . . ?
N1 W O1 89.34(7) . . ?
N2 W O1 166.75(7) . . ?
O2 W O1 70.06(6) . . ?
N1 W Cl1 99.73(6) . . ?
N2 W Cl1 97.45(6) . . ?
O2 W Cl1 78.71(5) . . ?
O1 W Cl1 80.47(4) . . ?
N1 W Cl2 97.11(6) . . ?
N2 W Cl2 97.19(6) . . ?
O2 W Cl2 78.67(4) . . ?
O1 W Cl2 80.44(4) . . ?
Cl1 W Cl2 154.28(2) . . ?
C2 O1 C1 111.83(16) . . ?
C2 O1 W 115.03(13) . . ?
C1 O1 W 119.68(13) . . ?
C3 O2 C4 111.85(17) . . ?
C3 O2 W 113.69(12) . . ?
C4 O2 W 119.08(13) . . ?
C5 N1 W 163.06(15) . . ?
C11 N2 W 161.47(15) . . ?
O1 C1 H10 109.8 . . ?
O1 C1 H11 109.7 . . ?
H10 C1 H11 109.1 . . ?
O1 C1 H12 109.8 . . ?
H10 C1 H12 109.1 . . ?
H11 C1 H12 109.2 . . ?
O1 C2 C3 107.35(17) . . ?
O1 C2 H21 110.2 . . ?
C3 C2 H21 110.3 . . ?
O1 C2 H22 110.2 . . ?
C3 C2 H22 110.2 . . ?
H21 C2 H22 108.5 . . ?
O2 C3 C2 107.44(17) . . ?
O2 C3 H31 110.1 . . ?
C2 C3 H31 110.3 . . ?
O2 C3 H32 110.3 . . ?
C2 C3 H32 110.3 . . ?
H31 C3 H32 108.5 . . ?
O2 C4 H41 109.9 . . ?
O2 C4 H42 109.2 . . ?
H41 C4 H42 109.3 . . ?
O2 C4 H43 109.8 . . ?
H41 C4 H43 109.3 . . ?
H42 C4 H43 109.3 . . ?
N1 C5 C6 119.06(18) . . ?
N1 C5 C10 119.57(18) . . ?
C6 C5 C10 121.36(19) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C17 120.30(19) . . ?
C5 C6 C17 121.83(18) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 117.6(2) . . ?
C9 C10 C20 121.59(19) . . ?
C5 C10 C20 120.64(19) . . ?
N2 C11 C16 119.23(18) . . ?
N2 C11 C12 120.10(18) . . ?
C16 C11 C12 120.66(19) . . ?
C13 C12 C11 117.95(19) . . ?
C13 C12 C23 119.72(19) . . ?
C11 C12 C23 122.23(18) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 118.51(19) . . ?
C15 C16 C26 119.75(19) . . ?
C11 C16 C26 121.71(18) . . ?
C6 C17 C18 112.24(19) . . ?
C6 C17 C19 110.40(19) . . ?
C18 C17 C19 110.74(18) . . ?
C6 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C17 C18 H181 109.9 . . ?
C17 C18 H182 109.7 . . ?
H181 C18 H182 109.5 . . ?
C17 C18 H183 108.9 . . ?
H181 C18 H183 109.4 . . ?
H182 C18 H183 109.5 . . ?
C17 C19 H191 109.2 . . ?
C17 C19 H192 109.4 . . ?
H191 C19 H192 109.4 . . ?
C17 C19 H193 110.0 . . ?
H191 C19 H193 109.4 . . ?
H192 C19 H193 109.4 . . ?
C10 C20 C22 113.5(2) . . ?
C10 C20 C21 109.54(18) . . ?
C22 C20 C21 110.91(19) . . ?
C10 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C20 C21 H211 109.4 . . ?
C20 C21 H212 109.4 . . ?
H211 C21 H212 109.5 . . ?
C20 C21 H213 109.7 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
C20 C22 H221 109.8 . . ?
C20 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C20 C22 H223 109.2 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
C12 C23 C24 112.48(18) . . ?
C12 C23 C25 109.86(18) . . ?
C24 C23 C25 110.97(19) . . ?
C12 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H241 109.4 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.4 . . ?
C23 C24 H243 109.7 . . ?
H241 C24 H243 109.4 . . ?
H242 C24 H243 109.4 . . ?
C23 C25 H251 109.7 . . ?
C23 C25 H252 109.2 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C16 C26 C27 112.69(18) . . ?
C16 C26 C28 110.33(19) . . ?
C27 C26 C28 109.9(2) . . ?
C16 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H271 109.4 . . ?
C26 C27 H272 109.3 . . ?
H271 C27 H272 109.5 . . ?
C26 C27 H273 109.8 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C26 C28 H281 109.2 . . ?
C26 C28 H282 109.6 . . ?
H281 C28 H282 109.5 . . ?
C26 C28 H283 109.6 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
N1' W' N2' 104.91(8) . . ?
N1' W' O1' 92.26(7) . . ?
N2' W' O1' 162.83(7) . . ?
N1' W' O2' 162.57(7) . . ?
N2' W' O2' 92.51(7) . . ?
O1' W' O2' 70.33(6) . . ?
N1' W' Cl1' 98.64(6) . . ?
N2' W' Cl1' 97.38(6) . . ?
O1' W' Cl1' 79.79(5) . . ?
O2' W' Cl1' 79.49(4) . . ?
N1' W' Cl2' 97.24(6) . . ?
N2' W' Cl2' 97.18(6) . . ?
O1' W' Cl2' 80.27(5) . . ?
O2' W' Cl2' 79.53(4) . . ?
Cl1' W' Cl2' 154.89(2) . . ?
C1' O1' C2' 111.14(19) . . ?
C1' O1' W' 119.17(14) . . ?
C2' O1' W' 114.52(13) . . ?
C3' O2' C4' 111.66(18) . . ?
C3' O2' W' 113.84(14) . . ?
C4' O2' W' 118.93(14) . . ?
C5' N1' W' 164.93(15) . . ?
C11' N2' W' 168.14(15) . . ?
O1' C1' H10' 109.1 . . ?
O1' C1' H11' 109.6 . . ?
H10' C1' H11' 109.4 . . ?
O1' C1' H12' 109.9 . . ?
H10' C1' H12' 109.4 . . ?
H11' C1' H12' 109.4 . . ?
O1' C2' C3' 108.1(2) . . ?
O1' C2' H21' 110.2 . . ?
C3' C2' H21' 110.4 . . ?
O1' C2' H22' 109.8 . . ?
C3' C2' H22' 109.8 . . ?
H21' C2' H22' 108.5 . . ?
O2' C3' C2' 107.1(2) . . ?
O2' C3' H31' 110.0 . . ?
C2' C3' H31' 110.4 . . ?
O2' C3' H32' 110.4 . . ?
C2' C3' H32' 110.3 . . ?
H31' C3' H32' 108.5 . . ?
O2' C4' H41' 109.7 . . ?
O2' C4' H42' 109.6 . . ?
H41' C4' H42' 109.4 . . ?
O2' C4' H43' 109.3 . . ?
H41' C4' H43' 109.4 . . ?
H42' C4' H43' 109.4 . . ?
N1' C5' C6' 119.12(18) . . ?
N1' C5' C10' 119.73(18) . . ?
C6' C5' C10' 121.15(19) . . ?
C7' C6' C5' 117.9(2) . . ?
C7' C6' C17' 121.1(2) . . ?
C5' C6' C17' 120.84(19) . . ?
C8' C7' C6' 121.4(2) . . ?
C8' C7' H7' 119.3 . . ?
C6' C7' H7' 119.3 . . ?
C7' C8' C9' 119.9(2) . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C8' C9' C10' 121.2(2) . . ?
C8' C9' H9' 119.4 . . ?
C10' C9' H9' 119.4 . . ?
C9' C10' C5' 118.4(2) . . ?
C9' C10' C20' 121.4(2) . . ?
C5' C10' C20' 120.09(19) . . ?
N2' C11' C16' 118.92(18) . . ?
N2' C11' C12' 119.74(18) . . ?
C16' C11' C12' 121.31(19) . . ?
C13' C12' C11' 117.4(2) . . ?
C13' C12' C23' 120.12(19) . . ?
C11' C12' C23' 122.42(19) . . ?
C14' C13' C12' 121.9(2) . . ?
C14' C13' H13' 119.0 . . ?
C12' C13' H13' 119.0 . . ?
C13' C14' C15' 120.0(2) . . ?
C13' C14' H14' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C14' C15' C16' 121.3(2) . . ?
C14' C15' H15' 119.4 . . ?
C16' C15' H15' 119.4 . . ?
C15' C16' C11' 117.9(2) . . ?
C15' C16' C26' 121.09(19) . . ?
C11' C16' C26' 120.94(18) . . ?
C6' C17' C18' 113.0(2) . . ?
C6' C17' C19' 109.54(19) . . ?
C18' C17' C19' 110.9(2) . . ?
C6' C17' H17' 107.7 . . ?
C18' C17' H17' 107.7 . . ?
C19' C17' H17' 107.7 . . ?
C17' C18' H184 109.3 . . ?
C17' C18' H185 109.5 . . ?
H184 C18' H185 109.5 . . ?
C17' C18' H186 109.5 . . ?
H184 C18' H186 109.5 . . ?
H185 C18' H186 109.5 . . ?
C17' C19' H194 109.5 . . ?
C17' C19' H195 109.4 . . ?
H194 C19' H195 109.4 . . ?
C17' C19' H196 109.5 . . ?
H194 C19' H196 109.5 . . ?
H195 C19' H196 109.5 . . ?
C10' C20' C22' 113.5(2) . . ?
C10' C20' C21' 109.42(19) . . ?
C22' C20' C21' 111.1(2) . . ?
C10' C20' H20' 107.5 . . ?
C22' C20' H20' 107.5 . . ?
C21' C20' H20' 107.5 . . ?
C20' C21' H214 109.4 . . ?
C20' C21' H215 109.7 . . ?
H214 C21' H215 109.5 . . ?
C20' C21' H216 109.4 . . ?
H214 C21' H216 109.5 . . ?
H215 C21' H216 109.5 . . ?
C20' C22' H224 109.2 . . ?
C20' C22' H225 109.8 . . ?
H224 C22' H225 109.4 . . ?
C20' C22' H226 109.5 . . ?
H224 C22' H226 109.5 . . ?
H225 C22' H226 109.4 . . ?
C12' C23' C25' 110.7(2) . . ?
C12' C23' C24' 111.9(2) . . ?
C25' C23' C24' 110.9(2) . . ?
C12' C23' H23' 107.7 . . ?
C25' C23' H23' 107.7 . . ?
C24' C23' H23' 107.7 . . ?
C23' C24' H244 109.7 . . ?
C23' C24' H245 109.3 . . ?
H244 C24' H245 109.4 . . ?
C23' C24' H246 109.6 . . ?
H244 C24' H246 109.4 . . ?
H245 C24' H246 109.4 . . ?
C23' C25' H254 109.6 . . ?
C23' C25' H255 109.8 . . ?
H254 C25' H255 109.4 . . ?
C23' C25' H256 109.2 . . ?
H254 C25' H256 109.4 . . ?
H255 C25' H256 109.4 . . ?
C16' C26' C27' 113.84(19) . . ?
C16' C26' C28' 109.38(18) . . ?
C27' C26' C28' 109.9(2) . . ?
C16' C26' H26' 107.8 . . ?
C27' C26' H26' 107.8 . . ?
C28' C26' H26' 107.8 . . ?
C26' C27' H274 109.9 . . ?
C26' C27' H275 109.0 . . ?
H274 C27' H275 109.5 . . ?
C26' C27' H276 109.6 . . ?
H274 C27' H276 109.4 . . ?
H275 C27' H276 109.4 . . ?
C26' C28' H284 109.8 . . ?
C26' C28' H285 109.5 . . ?
H284 C28' H285 109.4 . . ?
C26' C28' H286 109.5 . . ?
H284 C28' H286 109.3 . . ?
H285 C28' H286 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.085

#===================================END

data_2
_database_code_depnum_ccdc_archive 'CCDC 769101'
#TrackingRef '- Dyer_Bisimido_9_03_10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 Al Cl N2 W'
_chemical_formula_sum            'C28 H46 Al Cl N2 W'
_chemical_formula_weight         656.95

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.691(2)
_cell_length_b                   17.983(3)
_cell_length_c                   14.342(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.64(1)
_cell_angle_gamma                90.00
_cell_volume                     3012.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8158
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.00

_exptl_crystal_description       'irregular splinter'
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_T_max  0.6692
_exptl_absorpt_process_details   
'SADABS 2.10 (Bruker, 2003), R(int)=0.144 before correction'

_exptl_special_details           
;The data collection nominally covered full sphere of reciprocal
space, by a combination of 4 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 10s exposure), every run at a different \f angle.
Crystal to detector distance 4.42 cm. Ratio of minimum to maximum
apparent transmission: 0.7284.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            35373
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         29.06
_reflns_number_total             8025
_reflns_number_gt                7152
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
Hydrogen at C(1), C(2), C(3) and C(4) [W- and Al-bonded methyl groups]
- refall, other methyl groups - refined as rigid bodies rotating around
C---C bonds, with a common refined U for three H atoms. Other H atoms -
"riding" model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+1.7402P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8025
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0363
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
W W 0.456792(6) 0.388964(4) 0.289991(5) 0.01533(2) Uani 1 1 d . . .
Cl Cl 0.53493(4) 0.52323(3) 0.25297(4) 0.02873(11) Uani 1 1 d . . .
Al Al 0.69929(5) 0.45543(3) 0.26536(4) 0.02006(11) Uani 1 1 d . . .
N1 N 0.38133(13) 0.30845(8) 0.31465(10) 0.0176(3) Uani 1 1 d . . .
N2 N 0.61255(13) 0.36730(8) 0.30001(10) 0.0167(3) Uani 1 1 d . . .
C1 C 0.39874(19) 0.44988(12) 0.40600(16) 0.0255(4) Uani 1 1 d . . .
H1A H 0.371(2) 0.4212(16) 0.4522(19) 0.047(8) Uiso 1 1 d . . .
H1B H 0.341(2) 0.4814(15) 0.3830(18) 0.045(8) Uiso 1 1 d . . .
H1C H 0.458(2) 0.4829(15) 0.4300(17) 0.042(7) Uiso 1 1 d . . .
C2 C 0.3887(2) 0.40302(14) 0.15009(17) 0.0343(5) Uani 1 1 d . . .
H2A H 0.343(2) 0.3619(17) 0.1289(19) 0.052(8) Uiso 1 1 d . . .
H2B H 0.444(3) 0.4145(17) 0.106(2) 0.057(9) Uiso 1 1 d . . .
H2C H 0.338(3) 0.4410(17) 0.151(2) 0.056(9) Uiso 1 1 d . . .
C3 C 0.7933(2) 0.49517(14) 0.36932(17) 0.0295(5) Uani 1 1 d . . .
H3A H 0.834(3) 0.5364(17) 0.348(2) 0.057(9) Uiso 1 1 d . . .
H3B H 0.848(3) 0.4605(18) 0.394(2) 0.068(10) Uiso 1 1 d . . .
H3C H 0.754(3) 0.5116(17) 0.418(2) 0.061(9) Uiso 1 1 d . . .
C4 C 0.7592(2) 0.45234(14) 0.14066(16) 0.0302(5) Uani 1 1 d . . .
H4A H 0.788(2) 0.4986(15) 0.1270(16) 0.035(7) Uiso 1 1 d . . .
H4B H 0.702(2) 0.4408(14) 0.0964(18) 0.038(7) Uiso 1 1 d . . .
H4C H 0.816(2) 0.4167(17) 0.1359(19) 0.049(8) Uiso 1 1 d . . .
C5 C 0.48969(18) 0.12755(12) 0.45905(15) 0.0287(4) Uani 1 1 d . . .
H5A H 0.4796 0.1682 0.5033 0.038(4) Uiso 1 1 d R . .
H5B H 0.5705 0.1133 0.4597 0.038(4) Uiso 1 1 d R . .
H5C H 0.4438 0.0848 0.4769 0.038(4) Uiso 1 1 d R . .
C6 C 0.46353(19) 0.08978(12) 0.29112(15) 0.0294(4) Uani 1 1 d . . .
H6A H 0.4382 0.1065 0.2286 0.038(4) Uiso 1 1 d R . .
H6B H 0.4170 0.0474 0.3092 0.038(4) Uiso 1 1 d R . .
H6C H 0.5440 0.0748 0.2910 0.038(4) Uiso 1 1 d R . .
C7 C 0.0937(2) 0.39603(13) 0.3923(2) 0.0459(7) Uani 1 1 d . . .
H7A H 0.0736 0.4475 0.3766 0.068(6) Uiso 1 1 d R . .
H7B H 0.1494 0.3955 0.4454 0.068(6) Uiso 1 1 d R . .
H7C H 0.0248 0.3690 0.4089 0.068(6) Uiso 1 1 d R . .
C8 C 0.0613(3) 0.36060(16) 0.2234(2) 0.0624(10) Uani 1 1 d . . .
H8A H 0.0996 0.3422 0.1683 0.082(7) Uiso 1 1 d R . .
H8B H 0.0356 0.4120 0.2118 0.082(7) Uiso 1 1 d R . .
H8C H -0.0058 0.3292 0.2339 0.082(7) Uiso 1 1 d R . .
C9 C 0.7717(2) 0.36151(13) 0.57186(16) 0.0350(5) Uani 1 1 d . . .
H9A H 0.8411 0.3752 0.5404 0.048(5) Uiso 1 1 d R . .
H9B H 0.7860 0.3165 0.6089 0.048(5) Uiso 1 1 d R . .
H9C H 0.7502 0.4021 0.6130 0.048(5) Uiso 1 1 d R . .
C10 C 0.56736(19) 0.32071(13) 0.54713(15) 0.0311(5) Uani 1 1 d . . .
H10A H 0.5055 0.3116 0.5002 0.040(4) Uiso 1 1 d R . .
H10B H 0.5434 0.3589 0.5908 0.040(4) Uiso 1 1 d R . .
H10C H 0.5846 0.2746 0.5813 0.040(4) Uiso 1 1 d R . .
C11 C 0.29782(15) 0.25573(10) 0.33446(13) 0.0182(4) Uani 1 1 d . . .
C12 C 0.32843(16) 0.18177(10) 0.35816(13) 0.0202(4) Uani 1 1 d . . .
C13 C 0.24086(18) 0.13299(11) 0.38033(15) 0.0263(4) Uani 1 1 d . . .
H13 H 0.2596 0.0831 0.3962 0.032 Uiso 1 1 d R . .
C14 C 0.12764(18) 0.15531(12) 0.37938(16) 0.0310(5) Uani 1 1 d . . .
H01S H 0.0698 0.1213 0.3957 0.037 Uiso 1 1 d R . .
C15 C 0.09872(17) 0.22734(12) 0.35457(15) 0.0284(4) Uani 1 1 d . . .
H15 H 0.0207 0.2419 0.3530 0.034 Uiso 1 1 d R . .
C16 C 0.18138(16) 0.27909(11) 0.33197(14) 0.0222(4) Uani 1 1 d . . .
C17 C 0.45100(16) 0.15366(10) 0.36067(13) 0.0205(4) Uani 1 1 d . . .
H17 H 0.5018 0.1953 0.3425 0.025 Uiso 1 1 d R . .
C18 C 0.14460(17) 0.35813(11) 0.30813(15) 0.0260(4) Uani 1 1 d . . .
H18 H 0.2146 0.3866 0.2923 0.031 Uiso 1 1 calc R . .
C21 C 0.67635(15) 0.30215(10) 0.32862(13) 0.0172(3) Uani 1 1 d . . .
C22 C 0.70724(16) 0.29230(10) 0.42406(13) 0.0195(4) Uani 1 1 d . . .
C23 C 0.76668(17) 0.22756(11) 0.44954(14) 0.0248(4) Uani 1 1 d . . .
H23 H 0.7884 0.2196 0.5133 0.030 Uiso 1 1 d R . .
C24 C 0.79569(17) 0.17502(11) 0.38431(15) 0.0264(4) Uani 1 1 d . . .
H24 H 0.8343 0.1309 0.4037 0.032 Uiso 1 1 d R . .
C25 C 0.76743(16) 0.18677(11) 0.29078(15) 0.0239(4) Uani 1 1 d . . .
H25 H 0.7892 0.1510 0.2463 0.029 Uiso 1 1 d R . .
C26 C 0.70820(16) 0.25040(10) 0.26030(13) 0.0193(4) Uani 1 1 d . . .
C27 C 0.67445(17) 0.34722(11) 0.49888(13) 0.0223(4) Uani 1 1 d . . .
H27 H 0.6555 0.3955 0.4674 0.027 Uiso 1 1 d R . .
C28 C 0.67773(17) 0.26214(11) 0.15721(13) 0.0219(4) Uani 1 1 d . . .
H28 H 0.6656 0.3166 0.1475 0.026 Uiso 1 1 d R . .
C29 C 0.77445(19) 0.23791(13) 0.09528(15) 0.0312(5) Uani 1 1 d . . .
H29A H 0.8463 0.2613 0.1171 0.040(4) Uiso 1 1 d R . .
H29B H 0.7559 0.2530 0.0308 0.040(4) Uiso 1 1 d R . .
H29C H 0.7826 0.1838 0.0982 0.040(4) Uiso 1 1 d R . .
C30 C 0.56629(18) 0.22253(12) 0.12661(14) 0.0277(4) Uani 1 1 d . . .
H30A H 0.5053 0.2379 0.1669 0.029(3) Uiso 1 1 d R . .
H30B H 0.5772 0.1687 0.1315 0.029(3) Uiso 1 1 d R . .
H30C H 0.5451 0.2357 0.0619 0.029(3) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W 0.01453(4) 0.01293(4) 0.01834(4) -0.00055(3) -0.00121(2) 0.00110(3)
Cl 0.0247(2) 0.0165(2) 0.0449(3) 0.0064(2) 0.0008(2) 0.00226(18)
Al 0.0197(3) 0.0158(3) 0.0249(3) 0.0010(2) 0.0032(2) -0.0009(2)
N1 0.0163(7) 0.0153(7) 0.0211(7) -0.0029(6) -0.0002(6) 0.0008(6)
N2 0.0159(7) 0.0142(7) 0.0200(7) 0.0010(6) 0.0010(6) 0.0009(6)
C1 0.0251(10) 0.0221(10) 0.0292(11) -0.0065(9) 0.0018(8) 0.0037(8)
C2 0.0433(14) 0.0306(13) 0.0279(11) 0.0007(9) -0.0095(10) 0.0020(11)
C3 0.0272(11) 0.0292(12) 0.0321(11) -0.0010(9) 0.0018(9) -0.0070(9)
C4 0.0374(13) 0.0255(11) 0.0282(11) 0.0012(9) 0.0082(10) -0.0064(10)
C5 0.0253(10) 0.0325(12) 0.0283(10) 0.0022(9) -0.0004(8) 0.0027(8)
C6 0.0331(11) 0.0254(10) 0.0301(10) -0.0048(9) 0.0047(9) 0.0064(9)
C7 0.0425(14) 0.0276(12) 0.0696(18) -0.0057(12) 0.0235(13) 0.0070(10)
C8 0.071(2) 0.0278(13) 0.083(2) 0.0031(13) -0.0522(19) 0.0000(13)
C9 0.0389(13) 0.0309(12) 0.0338(12) -0.0069(9) -0.0115(10) 0.0068(10)
C10 0.0362(12) 0.0311(12) 0.0266(10) 0.0004(9) 0.0087(9) 0.0033(9)
C11 0.0158(8) 0.0181(9) 0.0206(8) -0.0037(7) 0.0005(7) -0.0014(7)
C12 0.0206(9) 0.0182(9) 0.0219(9) -0.0033(7) 0.0015(7) -0.0014(7)
C13 0.0249(10) 0.0173(9) 0.0369(11) -0.0022(8) 0.0028(9) -0.0036(8)
C14 0.0232(10) 0.0257(11) 0.0441(13) -0.0038(9) 0.0017(9) -0.0097(8)
C15 0.0172(9) 0.0285(11) 0.0394(12) -0.0050(9) -0.0010(8) -0.0011(8)
C16 0.0186(9) 0.0209(9) 0.0267(10) -0.0054(8) -0.0027(7) 0.0001(7)
C17 0.0190(9) 0.0157(9) 0.0269(9) -0.0006(7) 0.0039(7) 0.0012(7)
C18 0.0185(9) 0.0223(10) 0.0366(11) -0.0038(8) -0.0039(8) 0.0023(8)
C21 0.0134(8) 0.0137(8) 0.0247(9) 0.0007(7) 0.0018(7) -0.0007(6)
C22 0.0166(9) 0.0187(9) 0.0232(9) 0.0011(7) 0.0017(7) 0.0003(7)
C23 0.0234(10) 0.0232(10) 0.0276(10) 0.0051(8) -0.0022(8) 0.0021(8)
C24 0.0214(9) 0.0183(9) 0.0393(11) 0.0032(8) -0.0006(8) 0.0056(8)
C25 0.0208(9) 0.0172(9) 0.0340(11) -0.0032(8) 0.0056(8) 0.0021(7)
C26 0.0166(8) 0.0159(9) 0.0256(9) -0.0008(7) 0.0037(7) -0.0023(7)
C27 0.0243(10) 0.0216(10) 0.0206(9) 0.0015(7) -0.0028(7) 0.0029(7)
C28 0.0229(9) 0.0196(9) 0.0236(9) -0.0014(7) 0.0047(7) 0.0008(7)
C29 0.0310(11) 0.0339(12) 0.0295(11) -0.0033(9) 0.0116(9) -0.0005(9)
C30 0.0261(10) 0.0311(11) 0.0261(10) -0.0043(8) 0.0025(8) -0.0011(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W N1 1.7402(15) . ?
W N2 1.8613(15) . ?
W C1 2.129(2) . ?
W C2 2.139(2) . ?
W Cl 2.6440(6) . ?
W Al 3.1117(7) . ?
Cl Al 2.2757(8) . ?
Al C3 1.947(2) . ?
Al C4 1.951(2) . ?
Al N2 1.9578(16) . ?
N1 C11 1.399(2) . ?
N2 C21 1.439(2) . ?
C1 H1A 0.91(3) . ?
C1 H1B 0.93(3) . ?
C1 H1C 0.96(3) . ?
C2 H2A 0.95(3) . ?
C2 H2B 0.95(3) . ?
C2 H2C 0.91(3) . ?
C3 H3A 0.94(3) . ?
C3 H3B 0.95(3) . ?
C3 H3C 0.91(3) . ?
C4 H4A 0.92(3) . ?
C4 H4B 0.92(3) . ?
C4 H4C 0.93(3) . ?
C5 C17 1.535(3) . ?
C5 H5A 0.9785 . ?
C5 H5B 0.9783 . ?
C5 H5C 0.9785 . ?
C6 C17 1.533(3) . ?
C6 H6A 0.9785 . ?
C6 H6B 0.9785 . ?
C6 H6C 0.9785 . ?
C7 C18 1.531(3) . ?
C7 H7A 0.9786 . ?
C7 H7B 0.9786 . ?
C7 H7C 0.9786 . ?
C8 C18 1.523(3) . ?
C8 H8A 0.9830 . ?
C8 H8B 0.9829 . ?
C8 H8C 0.9830 . ?
C9 C27 1.531(3) . ?
C9 H9A 0.9787 . ?
C9 H9B 0.9788 . ?
C9 H9C 0.9787 . ?
C10 C27 1.534(3) . ?
C10 H10A 0.9791 . ?
C10 H10B 0.9790 . ?
C10 H10C 0.9790 . ?
C11 C12 1.415(3) . ?
C11 C16 1.423(3) . ?
C12 C13 1.396(3) . ?
C12 C17 1.518(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9483 . ?
C14 C15 1.381(3) . ?
C14 H01S 0.9485 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9485 . ?
C16 C18 1.520(3) . ?
C17 H17 0.9982 . ?
C18 H18 1.0000 . ?
C21 C22 1.411(3) . ?
C21 C26 1.414(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.520(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9486 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9484 . ?
C25 C26 1.397(3) . ?
C25 H25 0.9484 . ?
C26 C28 1.519(3) . ?
C27 H27 0.9983 . ?
C28 C30 1.531(3) . ?
C28 C29 1.533(3) . ?
C28 H28 0.9984 . ?
C29 H29A 0.9786 . ?
C29 H29B 0.9786 . ?
C29 H29C 0.9786 . ?
C30 H30A 0.9785 . ?
C30 H30B 0.9785 . ?
C30 H30C 0.9787 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W N2 108.27(7) . . ?
N1 W C1 94.95(8) . . ?
N2 W C1 113.16(8) . . ?
N1 W C2 96.81(9) . . ?
N2 W C2 114.70(9) . . ?
C1 W C2 123.63(10) . . ?
N1 W Cl 169.63(5) . . ?
N2 W Cl 82.00(5) . . ?
C1 W Cl 79.20(7) . . ?
C2 W Cl 79.68(7) . . ?
N1 W Al 144.66(5) . . ?
N2 W Al 36.48(5) . . ?
C1 W Al 102.48(6) . . ?
C2 W Al 98.62(8) . . ?
Cl W Al 45.688(15) . . ?
Al Cl W 78.07(2) . . ?
C3 Al C4 119.91(11) . . ?
C3 Al N2 112.55(9) . . ?
C4 Al N2 114.93(9) . . ?
C3 Al Cl 107.94(8) . . ?
C4 Al Cl 106.32(8) . . ?
N2 Al Cl 90.47(5) . . ?
C3 Al W 122.63(8) . . ?
C4 Al W 117.41(8) . . ?
N2 Al W 34.42(4) . . ?
Cl Al W 56.24(2) . . ?
C11 N1 W 165.90(13) . . ?
C21 N2 W 133.24(12) . . ?
C21 N2 Al 117.64(11) . . ?
W N2 Al 109.10(8) . . ?
W C1 H1A 114.4(18) . . ?
W C1 H1B 106.8(16) . . ?
H1A C1 H1B 109(2) . . ?
W C1 H1C 110.3(15) . . ?
H1A C1 H1C 111(2) . . ?
H1B C1 H1C 104(2) . . ?
W C2 H2A 112.7(17) . . ?
W C2 H2B 114.4(18) . . ?
H2A C2 H2B 110(2) . . ?
W C2 H2C 107.0(18) . . ?
H2A C2 H2C 103(3) . . ?
H2B C2 H2C 108(3) . . ?
Al C3 H3A 108.9(18) . . ?
Al C3 H3B 112.9(19) . . ?
H3A C3 H3B 107(3) . . ?
Al C3 H3C 115.0(19) . . ?
H3A C3 H3C 106(3) . . ?
H3B C3 H3C 107(3) . . ?
Al C4 H4A 108.7(15) . . ?
Al C4 H4B 110.8(16) . . ?
H4A C4 H4B 109(2) . . ?
Al C4 H4C 112.0(17) . . ?
H4A C4 H4C 109(2) . . ?
H4B C4 H4C 107(2) . . ?
C17 C5 H5A 109.2 . . ?
C17 C5 H5B 109.4 . . ?
H5A C5 H5B 109.5 . . ?
C17 C5 H5C 109.8 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C6 H6A 109.4 . . ?
C17 C6 H6B 109.9 . . ?
H6A C6 H6B 109.5 . . ?
C17 C6 H6C 109.1 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C7 H7A 109.7 . . ?
C18 C7 H7B 109.9 . . ?
H7A C7 H7B 109.5 . . ?
C18 C7 H7C 108.9 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?
C18 C8 H8A 109.5 . . ?
C18 C8 H8B 110.0 . . ?
H8A C8 H8B 109.0 . . ?
C18 C8 H8C 110.3 . . ?
H8A C8 H8C 109.0 . . ?
H8B C8 H8C 109.0 . . ?
C27 C9 H9A 109.4 . . ?
C27 C9 H9B 109.6 . . ?
H9A C9 H9B 109.4 . . ?
C27 C9 H9C 109.5 . . ?
H9A C9 H9C 109.4 . . ?
H9B C9 H9C 109.4 . . ?
C27 C10 H10A 109.5 . . ?
C27 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C27 C10 H10C 109.6 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?
N1 C11 C12 120.97(16) . . ?
N1 C11 C16 118.06(17) . . ?
C12 C11 C16 120.96(17) . . ?
C13 C12 C11 117.74(18) . . ?
C13 C12 C17 119.12(17) . . ?
C11 C12 C17 123.14(17) . . ?
C14 C13 C12 121.81(19) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 119.85(19) . . ?
C15 C14 H01S 119.9 . . ?
C13 C14 H01S 120.2 . . ?
C14 C15 C16 121.54(19) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 118.08(18) . . ?
C15 C16 C18 119.07(18) . . ?
C11 C16 C18 122.83(17) . . ?
C12 C17 C6 110.63(16) . . ?
C12 C17 C5 111.19(16) . . ?
C6 C17 C5 109.63(16) . . ?
C12 C17 H17 108.4 . . ?
C6 C17 H17 108.5 . . ?
C5 C17 H17 108.4 . . ?
C16 C18 C8 111.77(18) . . ?
C16 C18 C7 110.81(19) . . ?
C8 C18 C7 111.1(2) . . ?
C16 C18 H18 107.7 . . ?
C8 C18 H18 107.7 . . ?
C7 C18 H18 107.7 . . ?
C22 C21 C26 121.75(17) . . ?
C22 C21 N2 119.02(16) . . ?
C26 C21 N2 119.22(16) . . ?
C23 C22 C21 117.44(18) . . ?
C23 C22 C27 119.72(17) . . ?
C21 C22 C27 122.80(16) . . ?
C24 C23 C22 121.84(19) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 119.78(18) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.43(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 117.70(17) . . ?
C25 C26 C28 120.58(17) . . ?
C21 C26 C28 121.71(16) . . ?
C22 C27 C9 112.84(17) . . ?
C22 C27 C10 110.73(16) . . ?
C9 C27 C10 109.83(17) . . ?
C22 C27 H27 107.7 . . ?
C9 C27 H27 107.8 . . ?
C10 C27 H27 107.8 . . ?
C26 C28 C30 111.87(16) . . ?
C26 C28 C29 112.22(17) . . ?
C30 C28 C29 110.01(17) . . ?
C26 C28 H28 107.3 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.3 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.4 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        29.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.073

#===================================END

data_3
_database_code_depnum_ccdc_archive 'CCDC 769102'
#TrackingRef '- Dyer_Bisimido_9_03_10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 N2 O W'
_chemical_formula_sum            'C30 H48 N2 O W'
_chemical_formula_weight         636.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.506(2)
_cell_length_b                   16.994(2)
_cell_length_c                   26.404(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.20(2)
_cell_angle_gamma                90.00
_cell_volume                     8716.4(18)
_cell_formula_units_Z            12
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9608
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      29.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3888
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1700
_exptl_absorpt_correction_T_max  0.4323
_exptl_absorpt_process_details   
'SADABS 2006/1 (Bruker), R(int)=0.103 before correction'

_exptl_special_details           
;The data collection nominally covered full sphere of reciprocal
space, by a combination of 4 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 15s exposure), every run at a different \f angle.
Crystal to detector distance 4.40 cm. Probable twinning, which
was not rationalised.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            121256
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         30.03
_reflns_number_total             25037
_reflns_number_gt                18725
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. Methyl groups
were refined as rigid bodies rotating around C---C bonds, with a common
refined U for three H atoms. Other H atoms: riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+40.8139P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25037
_refine_ls_number_parameters     979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1A W 0.776572(9) 0.152620(11) 0.450443(7) 0.02011(5) Uani 1 1 d . . .
O1A O 0.74828(19) 0.0237(2) 0.42798(13) 0.0301(8) Uani 1 1 d . . .
N1A N 0.7853(2) 0.2556(2) 0.44563(15) 0.0246(8) Uani 1 1 d . . .
N2A N 0.8002(2) 0.1197(2) 0.51379(14) 0.0214(7) Uani 1 1 d . . .
C1A C 0.8540(3) 0.1211(3) 0.40066(19) 0.0295(10) Uani 1 1 d . . .
H1A1 H 0.8672 0.0660 0.4064 0.043(10) Uiso 1 1 d R . .
H1A2 H 0.8944 0.1549 0.4078 0.043(10) Uiso 1 1 d R . .
H1A3 H 0.8354 0.1282 0.3652 0.043(10) Uiso 1 1 d R . .
C2A C 0.6658(2) 0.1551(3) 0.43652(19) 0.0279(10) Uani 1 1 d . . .
H2A1 H 0.6529 0.1601 0.3999 0.050(11) Uiso 1 1 d R . .
H2A2 H 0.6476 0.2001 0.4543 0.050(11) Uiso 1 1 d R . .
H2A3 H 0.6466 0.1062 0.4490 0.050(11) Uiso 1 1 d R . .
C3A C 0.7809(4) -0.0402(3) 0.4564(3) 0.0481(16) Uani 1 1 d . . .
H3A1 H 0.7555 -0.0528 0.4862 0.058 Uiso 1 1 d R . .
H3A2 H 0.8291 -0.0270 0.4684 0.058 Uiso 1 1 d R . .
C4A C 0.7782(4) -0.1088(4) 0.4195(3) 0.058(2) Uani 1 1 d . . .
H4A1 H 0.7734 -0.1595 0.4374 0.069 Uiso 1 1 d R . .
H4A2 H 0.8200 -0.1106 0.4009 0.069 Uiso 1 1 d R . .
C5A C 0.7144(3) -0.0912(4) 0.3838(3) 0.0480(17) Uani 1 1 d . . .
H5A1 H 0.7162 -0.1181 0.3507 0.058 Uiso 1 1 d R . .
H5A2 H 0.6718 -0.1065 0.3989 0.058 Uiso 1 1 d R . .
C6A C 0.7195(3) -0.0042(4) 0.3783(2) 0.0409(14) Uani 1 1 d . . .
H6A1 H 0.7500 0.0096 0.3517 0.049 Uiso 1 1 d R . .
H6A2 H 0.6736 0.0192 0.3692 0.049 Uiso 1 1 d R . .
C7A C 0.8200(2) 0.1297(3) 0.56532(17) 0.0223(9) Uani 1 1 d . . .
C8A C 0.8895(2) 0.1178(3) 0.58341(18) 0.0234(9) Uani 1 1 d . . .
C9A C 0.9083(3) 0.1314(3) 0.63483(19) 0.0281(10) Uani 1 1 d . . .
H9A H 0.9551 0.1249 0.6478 0.034 Uiso 1 1 d R . .
C10A C 0.8603(3) 0.1540(3) 0.66759(19) 0.0284(10) Uani 1 1 d . . .
H10A H 0.8745 0.1641 0.7023 0.034 Uiso 1 1 d R . .
C11A C 0.7911(3) 0.1618(3) 0.64961(18) 0.0281(10) Uani 1 1 d . . .
H11A H 0.7583 0.1760 0.6725 0.034 Uiso 1 1 d R . .
C12A C 0.7696(2) 0.1493(3) 0.59865(18) 0.0228(9) Uani 1 1 d . . .
C13A C 0.9416(3) 0.0902(3) 0.5477(2) 0.0293(10) Uani 1 1 d . . .
H13A H 0.9168 0.0548 0.5220 0.035 Uiso 1 1 d R . .
C14A C 1.0005(3) 0.0425(4) 0.5750(3) 0.0473(16) Uani 1 1 d . . .
H141 H 1.0292 0.0770 0.5979 0.078(15) Uiso 1 1 d R . .
H142 H 1.0285 0.0195 0.5499 0.078(15) Uiso 1 1 d R . .
H143 H 0.9813 0.0004 0.5948 0.078(15) Uiso 1 1 d R . .
C15A C 0.9702(3) 0.1580(4) 0.5188(2) 0.0399(13) Uani 1 1 d . . .
H151 H 0.9323 0.1891 0.5022 0.035(9) Uiso 1 1 d R . .
H152 H 0.9984 0.1371 0.4929 0.035(9) Uiso 1 1 d R . .
H153 H 0.9986 0.1913 0.5425 0.035(9) Uiso 1 1 d R . .
C16A C 0.6940(2) 0.1528(3) 0.57899(19) 0.0284(10) Uani 1 1 d . . .
H16A H 0.6907 0.1815 0.5458 0.034 Uiso 1 1 d R . .
C17A C 0.6655(3) 0.0694(4) 0.5685(2) 0.0405(13) Uani 1 1 d . . .
H171 H 0.6692 0.0392 0.6003 0.061(13) Uiso 1 1 d R . .
H172 H 0.6920 0.0431 0.5436 0.061(13) Uiso 1 1 d R . .
H173 H 0.6170 0.0727 0.5551 0.061(13) Uiso 1 1 d R . .
C18A C 0.6495(3) 0.1965(4) 0.6142(2) 0.0431(14) Uani 1 1 d . . .
H18G H 0.6021 0.1999 0.5983 0.044(10) Uiso 1 1 d R . .
H18H H 0.6678 0.2496 0.6204 0.044(10) Uiso 1 1 d R . .
H18I H 0.6498 0.1681 0.6465 0.044(10) Uiso 1 1 d R . .
C19A C 0.7903(2) 0.3369(3) 0.44413(18) 0.0223(9) Uani 1 1 d . . .
C20A C 0.7962(2) 0.3816(3) 0.48994(18) 0.0230(9) Uani 1 1 d . . .
C21A C 0.8051(3) 0.4624(3) 0.4869(2) 0.0309(11) Uani 1 1 d . . .
H21A H 0.8097 0.4930 0.5171 0.037 Uiso 1 1 d R . .
C22A C 0.8077(3) 0.4991(3) 0.4398(2) 0.0355(12) Uani 1 1 d . . .
H22A H 0.8153 0.5542 0.4383 0.043 Uiso 1 1 d R . .
C23A C 0.7990(3) 0.4561(3) 0.39564(19) 0.0297(10) Uani 1 1 d . . .
H23A H 0.7991 0.4824 0.3639 0.036 Uiso 1 1 d R . .
C24A C 0.7900(2) 0.3752(3) 0.39640(18) 0.0238(9) Uani 1 1 d . . .
C25A C 0.7940(3) 0.3418(3) 0.54129(18) 0.0270(10) Uani 1 1 d . . .
H25A H 0.7725 0.2888 0.5354 0.032 Uiso 1 1 d R . .
C26A C 0.8667(3) 0.3297(3) 0.5664(2) 0.0331(11) Uani 1 1 d . . .
H261 H 0.8939 0.3002 0.5434 0.045(11) Uiso 1 1 d R . .
H262 H 0.8647 0.3001 0.5981 0.045(11) Uiso 1 1 d R . .
H263 H 0.8884 0.3809 0.5739 0.045(11) Uiso 1 1 d R . .
C27A C 0.7508(3) 0.3874(4) 0.5772(2) 0.0422(14) Uani 1 1 d . . .
H271 H 0.7709 0.4397 0.5836 0.055(12) Uiso 1 1 d R . .
H272 H 0.7504 0.3587 0.6093 0.055(12) Uiso 1 1 d R . .
H273 H 0.7036 0.3928 0.5614 0.055(12) Uiso 1 1 d R . .
C28A C 0.7844(3) 0.3288(3) 0.34733(18) 0.0279(10) Uani 1 1 d . . .
H28A H 0.7604 0.2782 0.3534 0.034 Uiso 1 1 d R . .
C29A C 0.8567(3) 0.3096(4) 0.3329(2) 0.0398(13) Uani 1 1 d . . .
H291 H 0.8534 0.2776 0.3020 0.050(11) Uiso 1 1 d R . .
H292 H 0.8817 0.2804 0.3608 0.050(11) Uiso 1 1 d R . .
H293 H 0.8812 0.3586 0.3270 0.050(11) Uiso 1 1 d R . .
C30A C 0.7438(3) 0.3713(4) 0.3032(2) 0.0419(14) Uani 1 1 d . . .
H301 H 0.7690 0.4184 0.2942 0.053(12) Uiso 1 1 d R . .
H302 H 0.6987 0.3866 0.3135 0.053(12) Uiso 1 1 d R . .
H303 H 0.7376 0.3362 0.2736 0.053(12) Uiso 1 1 d R . .
W1B W 0.881309(9) 0.629518(10) 0.714248(6) 0.01867(5) Uani 1 1 d . . .
O1B O 0.90269(18) 0.4984(2) 0.73168(14) 0.0281(7) Uani 1 1 d . . .
N1B N 0.87757(19) 0.7311(2) 0.72329(15) 0.0235(8) Uani 1 1 d . . .
N2B N 0.85781(19) 0.6049(2) 0.64984(15) 0.0209(7) Uani 1 1 d . . .
C1B C 0.8010(3) 0.5992(3) 0.76273(19) 0.0286(10) Uani 1 1 d . . .
H1B1 H 0.7640 0.6383 0.7584 0.040(10) Uiso 1 1 d R . .
H1B2 H 0.8203 0.5985 0.7983 0.040(10) Uiso 1 1 d R . .
H1B3 H 0.7825 0.5471 0.7533 0.040(10) Uiso 1 1 d R . .
C2B C 0.9916(2) 0.6245(3) 0.72824(19) 0.0254(9) Uani 1 1 d . . .
H2B1 H 1.0088 0.5777 0.7117 0.033(9) Uiso 1 1 d R . .
H2B2 H 1.0044 0.6216 0.7649 0.033(9) Uiso 1 1 d R . .
H2B3 H 1.0119 0.6717 0.7144 0.033(9) Uiso 1 1 d R . .
C3B C 0.8632(3) 0.4371(3) 0.7038(2) 0.0329(11) Uani 1 1 d . . .
H3B1 H 0.8835 0.4246 0.6718 0.039 Uiso 1 1 d R . .
H3B2 H 0.8149 0.4542 0.6956 0.039 Uiso 1 1 d R . .
C4B C 0.8663(3) 0.3661(3) 0.7387(2) 0.0399(13) Uani 1 1 d . . .
H4B1 H 0.8670 0.3166 0.7190 0.048 Uiso 1 1 d R . .
H4B2 H 0.8265 0.3652 0.7595 0.048 Uiso 1 1 d R . .
C5B C 0.9338(3) 0.3780(3) 0.7722(2) 0.0340(12) Uani 1 1 d . . .
H5B1 H 0.9337 0.3493 0.8048 0.041 Uiso 1 1 d R . .
H5B2 H 0.9739 0.3610 0.7545 0.041 Uiso 1 1 d R . .
C6B C 0.9339(3) 0.4654(3) 0.7799(2) 0.0328(11) Uani 1 1 d . . .
H6B1 H 0.9063 0.4794 0.8083 0.039 Uiso 1 1 d R . .
H6B2 H 0.9814 0.4853 0.7877 0.039 Uiso 1 1 d R . .
C7B C 0.8384(2) 0.6278(3) 0.59984(17) 0.0199(8) Uani 1 1 d . . .
C8B C 0.7680(2) 0.6402(3) 0.58368(17) 0.0223(9) Uani 1 1 d . . .
C9B C 0.7505(3) 0.6684(3) 0.53465(18) 0.0263(10) Uani 1 1 d . . .
H9B H 0.7036 0.6787 0.5237 0.032 Uiso 1 1 d R . .
C10B C 0.8006(3) 0.6817(3) 0.50173(18) 0.0275(10) Uani 1 1 d . . .
H10B H 0.7879 0.7015 0.4686 0.033 Uiso 1 1 d R . .
C11B C 0.8693(3) 0.6660(3) 0.51693(18) 0.0269(10) Uani 1 1 d . . .
H11B H 0.9031 0.6752 0.4939 0.032 Uiso 1 1 d R . .
C12B C 0.8898(2) 0.6373(3) 0.56546(17) 0.0210(9) Uani 1 1 d . . .
C13B C 0.7136(2) 0.6251(3) 0.62017(19) 0.0266(10) Uani 1 1 d . . .
H13B H 0.7318 0.5835 0.6446 0.032 Uiso 1 1 d R . .
C14B C 0.6453(3) 0.5945(4) 0.5932(2) 0.0367(12) Uani 1 1 d . . .
H144 H 0.6230 0.6365 0.5722 0.061(13) Uiso 1 1 d R . .
H145 H 0.6148 0.5777 0.6187 0.061(13) Uiso 1 1 d R . .
H146 H 0.6549 0.5498 0.5715 0.061(13) Uiso 1 1 d R . .
C15B C 0.6993(3) 0.6981(3) 0.6510(2) 0.0330(11) Uani 1 1 d . . .
H154 H 0.6834 0.7409 0.6280 0.051(11) Uiso 1 1 d R . .
H155 H 0.7416 0.7144 0.6712 0.051(11) Uiso 1 1 d R . .
H156 H 0.6637 0.6861 0.6738 0.051(11) Uiso 1 1 d R . .
C16B C 0.9644(2) 0.6167(3) 0.58192(18) 0.0254(9) Uani 1 1 d . . .
H16B H 0.9766 0.6408 0.6161 0.030 Uiso 1 1 d R . .
C17B C 0.9733(3) 0.5272(3) 0.5872(2) 0.0357(12) Uani 1 1 d . . .
H174 H 0.9434 0.5073 0.6121 0.054(12) Uiso 1 1 d R . .
H175 H 1.0214 0.5152 0.5986 0.054(12) Uiso 1 1 d R . .
H176 H 0.9610 0.5021 0.5542 0.054(12) Uiso 1 1 d R . .
C18B C 1.0153(3) 0.6479(3) 0.5452(3) 0.0380(13) Uani 1 1 d . . .
H184 H 1.0026 0.6277 0.5109 0.063(13) Uiso 1 1 d R . .
H185 H 1.0620 0.6306 0.5568 0.063(13) Uiso 1 1 d R . .
H186 H 1.0136 0.7055 0.5448 0.063(13) Uiso 1 1 d R . .
C19B C 0.8765(2) 0.8126(3) 0.72969(18) 0.0219(9) Uani 1 1 d . . .
C20B C 0.8648(2) 0.8627(3) 0.68690(18) 0.0230(9) Uani 1 1 d . . .
C21B C 0.8628(3) 0.9437(3) 0.6954(2) 0.0283(10) Uani 1 1 d . . .
H21B H 0.8540 0.9783 0.6673 0.034 Uiso 1 1 d R . .
C22B C 0.8733(3) 0.9747(3) 0.7443(2) 0.0284(10) Uani 1 1 d . . .
H22B H 0.8714 1.0299 0.7493 0.034 Uiso 1 1 d R . .
C23B C 0.8865(3) 0.9254(3) 0.78539(19) 0.0274(10) Uani 1 1 d . . .
H23B H 0.8943 0.9473 0.8185 0.033 Uiso 1 1 d R . .
C24B C 0.8887(3) 0.8439(3) 0.77944(19) 0.0255(9) Uani 1 1 d . . .
C25B C 0.8593(3) 0.8293(3) 0.63363(18) 0.0267(10) Uani 1 1 d . . .
H25B H 0.8385 0.7757 0.6350 0.032 Uiso 1 1 d R . .
C26B C 0.8142(4) 0.8779(4) 0.5950(2) 0.0449(15) Uani 1 1 d . . .
H264 H 0.8370 0.9279 0.5890 0.050(11) Uiso 1 1 d R . .
H265 H 0.7697 0.8882 0.6083 0.050(11) Uiso 1 1 d R . .
H266 H 0.8068 0.8486 0.5630 0.050(11) Uiso 1 1 d R . .
C27B C 0.9318(3) 0.8198(4) 0.6165(2) 0.0386(13) Uani 1 1 d . . .
H274 H 0.9286 0.7992 0.5817 0.052(12) Uiso 1 1 d R . .
H275 H 0.9583 0.7830 0.6393 0.052(12) Uiso 1 1 d R . .
H276 H 0.9550 0.8710 0.6175 0.052(12) Uiso 1 1 d R . .
C28B C 0.9042(3) 0.7908(3) 0.82526(19) 0.0314(11) Uani 1 1 d . . .
H28B H 0.9062 0.7358 0.8121 0.038 Uiso 1 1 d R . .
C29B C 0.8500(5) 0.7924(7) 0.8606(4) 0.105(4) Uani 1 1 d . . .
H294 H 0.8472 0.8453 0.8751 0.13(2) Uiso 1 1 d R . .
H295 H 0.8610 0.7543 0.8880 0.13(2) Uiso 1 1 d R . .
H296 H 0.8058 0.7787 0.8421 0.13(2) Uiso 1 1 d R . .
C30B C 0.9724(4) 0.8083(7) 0.8529(4) 0.114(5) Uani 1 1 d . . .
H304 H 1.0089 0.7937 0.8315 0.14(3) Uiso 1 1 d R . .
H305 H 0.9776 0.7779 0.8846 0.14(3) Uiso 1 1 d R . .
H306 H 0.9757 0.8646 0.8608 0.14(3) Uiso 1 1 d R . .
W1C W 0.555306(10) 0.639193(11) 0.379474(7) 0.02118(5) Uani 1 1 d . . .
O1C O 0.5823(3) 0.5103(2) 0.40087(14) 0.0449(11) Uani 1 1 d . . .
N1C N 0.5453(2) 0.7411(2) 0.38709(15) 0.0240(8) Uani 1 1 d . . .
N2C N 0.5381(2) 0.6108(2) 0.31494(14) 0.0216(7) Uani 1 1 d . . .
C1C C 0.4721(3) 0.6039(3) 0.4226(2) 0.0390(13) Uani 1 1 d . . .
H1C1 H 0.4330 0.6395 0.4152 0.052(12) Uiso 1 1 d R . .
H1C2 H 0.4873 0.6061 0.4590 0.052(12) Uiso 1 1 d R . .
H1C3 H 0.4582 0.5500 0.4133 0.052(12) Uiso 1 1 d R . .
C2C C 0.6651(3) 0.6415(3) 0.3994(2) 0.0338(12) Uani 1 1 d . . .
H2C1 H 0.6868 0.5982 0.3822 0.057(13) Uiso 1 1 d R . .
H2C2 H 0.6746 0.6355 0.4363 0.057(13) Uiso 1 1 d R . .
H2C3 H 0.6838 0.6917 0.3887 0.057(13) Uiso 1 1 d R . .
C3C C 0.5703(4) 0.4479(3) 0.3662(2) 0.0518(18) Uani 1 1 d . . .
H3C1 H 0.5975 0.4548 0.3379 0.062 Uiso 1 1 d R . .
H3C2 H 0.5226 0.4462 0.3535 0.062 Uiso 1 1 d R . .
C4C C 0.5907(4) 0.3722(4) 0.3941(2) 0.0481(16) Uani 1 1 d . . .
H4C1 H 0.5535 0.3327 0.3888 0.058 Uiso 1 1 d R . .
H4C2 H 0.6335 0.3499 0.3825 0.058 Uiso 1 1 d R . .
C5C C 0.6009(4) 0.3960(4) 0.4483(2) 0.0513(18) Uani 1 1 d . . .
H5C1 H 0.5616 0.3782 0.4666 0.062 Uiso 1 1 d R . .
H5C2 H 0.6434 0.3716 0.4646 0.062 Uiso 1 1 d R . .
C6C C 0.6067(6) 0.4796(4) 0.4506(3) 0.078(3) Uani 1 1 d . . .
H6C1 H 0.6551 0.4953 0.4596 0.094 Uiso 1 1 d R . .
H6C2 H 0.5783 0.5006 0.4768 0.094 Uiso 1 1 d R . .
C7C C 0.5202(2) 0.6265(3) 0.26353(16) 0.0213(9) Uani 1 1 d . . .
C8C C 0.4519(3) 0.6473(3) 0.24623(19) 0.0254(9) Uani 1 1 d . . .
C9C C 0.4383(3) 0.6696(3) 0.19580(19) 0.0299(11) Uani 1 1 d . . .
H9C H 0.3930 0.6855 0.1839 0.036 Uiso 1 1 d R . .
C10C C 0.4888(3) 0.6697(3) 0.16247(18) 0.0294(10) Uani 1 1 d . . .
H10C H 0.4784 0.6872 0.1285 0.035 Uiso 1 1 d R . .
C11C C 0.5552(3) 0.6438(3) 0.17864(19) 0.0277(10) Uani 1 1 d . . .
H11C H 0.5895 0.6418 0.1553 0.033 Uiso 1 1 d R . .
C12C C 0.5714(2) 0.6211(3) 0.22911(18) 0.0237(9) Uani 1 1 d . . .
C13C C 0.3955(3) 0.6420(3) 0.2824(2) 0.0311(11) Uani 1 1 d . . .
H13C H 0.4141 0.6650 0.3157 0.037 Uiso 1 1 d R . .
C14C C 0.3778(3) 0.5557(4) 0.2915(2) 0.0427(14) Uani 1 1 d . . .
H147 H 0.3443 0.5526 0.3170 0.047(11) Uiso 1 1 d R . .
H148 H 0.4197 0.5272 0.3038 0.047(11) Uiso 1 1 d R . .
H149 H 0.3581 0.5320 0.2596 0.047(11) Uiso 1 1 d R . .
C15C C 0.3306(3) 0.6879(4) 0.2640(2) 0.0450(15) Uani 1 1 d . . .
H157 H 0.3099 0.6646 0.2323 0.055(12) Uiso 1 1 d R . .
H158 H 0.3426 0.7429 0.2580 0.055(12) Uiso 1 1 d R . .
H159 H 0.2978 0.6855 0.2899 0.055(12) Uiso 1 1 d R . .
C16C C 0.6430(3) 0.5878(3) 0.24600(19) 0.0301(11) Uani 1 1 d . . .
H16C H 0.6380 0.5520 0.2755 0.036 Uiso 1 1 d R . .
C17C C 0.6728(3) 0.5388(4) 0.2046(2) 0.0436(14) Uani 1 1 d . . .
H177 H 0.6413 0.4956 0.1942 0.062(13) Uiso 1 1 d R . .
H178 H 0.7175 0.5172 0.2179 0.062(13) Uiso 1 1 d R . .
H179 H 0.6789 0.5725 0.1753 0.062(13) Uiso 1 1 d R . .
C18C C 0.6929(3) 0.6534(4) 0.2644(3) 0.0447(15) Uani 1 1 d . . .
H187 H 0.6998 0.6889 0.2361 0.055(12) Uiso 1 1 d R . .
H188 H 0.7371 0.6304 0.2774 0.055(12) Uiso 1 1 d R . .
H189 H 0.6735 0.6829 0.2917 0.055(12) Uiso 1 1 d R . .
C19C C 0.5395(2) 0.8219(3) 0.39265(17) 0.0208(8) Uani 1 1 d . . .
C20C C 0.5225(2) 0.8704(3) 0.34969(18) 0.0235(9) Uani 1 1 d . . .
C21C C 0.5174(3) 0.9512(3) 0.35651(19) 0.0269(10) Uani 1 1 d . . .
H21C H 0.5064 0.9843 0.3279 0.032 Uiso 1 1 d R . .
C22C C 0.5286(3) 0.9841(3) 0.4047(2) 0.0284(10) Uani 1 1 d . . .
H22C H 0.5241 1.0394 0.4090 0.034 Uiso 1 1 d R . .
C23C C 0.5459(3) 0.9371(3) 0.4464(2) 0.0284(10) Uani 1 1 d . . .
H23C H 0.5543 0.9608 0.4790 0.034 Uiso 1 1 d R . .
C24C C 0.5516(2) 0.8562(3) 0.44216(18) 0.0222(9) Uani 1 1 d . . .
C25C C 0.5122(3) 0.8340(3) 0.29715(19) 0.0304(11) Uani 1 1 d . . .
H25C H 0.4963 0.7786 0.3014 0.036 Uiso 1 1 d R . .
C26C C 0.4576(4) 0.8753(4) 0.2615(2) 0.0487(17) Uani 1 1 d . . .
H267 H 0.4741 0.9278 0.2531 0.067(14) Uiso 1 1 d R . .
H268 H 0.4150 0.8804 0.2783 0.067(14) Uiso 1 1 d R . .
H269 H 0.4485 0.8445 0.2302 0.067(14) Uiso 1 1 d R . .
C27C C 0.5800(4) 0.8300(4) 0.2735(2) 0.0473(15) Uani 1 1 d . . .
H277 H 0.5742 0.7996 0.2419 0.050(11) Uiso 1 1 d R . .
H278 H 0.6147 0.8046 0.2973 0.050(11) Uiso 1 1 d R . .
H279 H 0.5951 0.8834 0.2662 0.050(11) Uiso 1 1 d R . .
C28C C 0.5693(3) 0.8046(3) 0.48843(18) 0.0267(10) Uani 1 1 d . . .
H28C H 0.5910 0.7554 0.4767 0.032 Uiso 1 1 d R . .
C29C C 0.5036(3) 0.7817(4) 0.5118(2) 0.0414(14) Uani 1 1 d . . .
H297 H 0.4813 0.8291 0.5237 0.064(13) Uiso 1 1 d R . .
H298 H 0.5148 0.7461 0.5406 0.064(13) Uiso 1 1 d R . .
H299 H 0.4722 0.7551 0.4862 0.064(13) Uiso 1 1 d R . .
C30C C 0.6199(3) 0.8432(4) 0.5282(2) 0.0444(15) Uani 1 1 d . . .
H307 H 0.5983 0.8892 0.5425 0.059(13) Uiso 1 1 d R . .
H308 H 0.6611 0.8597 0.5124 0.059(13) Uiso 1 1 d R . .
H309 H 0.6329 0.8054 0.5555 0.059(13) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1A 0.02237(9) 0.02328(9) 0.01464(8) -0.00119(6) 0.00139(6) -0.00249(7)
O1A 0.038(2) 0.0283(18) 0.0232(17) -0.0063(14) -0.0014(15) -0.0050(15)
N1A 0.026(2) 0.027(2) 0.0204(19) -0.0015(15) 0.0015(16) -0.0006(16)
N2A 0.0243(19) 0.0260(19) 0.0140(17) -0.0014(14) 0.0021(14) -0.0011(15)
C1A 0.034(3) 0.030(3) 0.025(2) -0.0002(19) 0.003(2) 0.002(2)
C2A 0.023(2) 0.038(3) 0.022(2) 0.002(2) -0.0032(18) -0.003(2)
C3A 0.070(5) 0.023(3) 0.051(4) 0.003(2) 0.001(3) -0.005(3)
C4A 0.093(6) 0.025(3) 0.055(4) -0.012(3) 0.008(4) -0.010(3)
C5A 0.054(4) 0.044(3) 0.050(4) -0.024(3) 0.025(3) -0.022(3)
C6A 0.045(3) 0.044(3) 0.032(3) -0.017(2) -0.006(2) -0.005(3)
C7A 0.024(2) 0.024(2) 0.018(2) 0.0009(17) -0.0013(17) -0.0016(17)
C8A 0.025(2) 0.020(2) 0.024(2) 0.0005(17) -0.0018(18) -0.0004(17)
C9A 0.031(3) 0.027(2) 0.024(2) 0.0004(19) -0.0064(19) 0.0021(19)
C10A 0.038(3) 0.025(2) 0.021(2) 0.0011(18) -0.005(2) 0.001(2)
C11A 0.039(3) 0.030(2) 0.016(2) -0.0003(18) 0.0046(19) 0.004(2)
C12A 0.024(2) 0.024(2) 0.020(2) 0.0036(17) 0.0033(17) -0.0007(17)
C13A 0.029(2) 0.030(3) 0.028(3) -0.002(2) -0.002(2) 0.004(2)
C14A 0.041(3) 0.051(4) 0.051(4) 0.006(3) 0.005(3) 0.019(3)
C15A 0.047(3) 0.045(3) 0.029(3) 0.002(2) 0.013(2) 0.002(3)
C16A 0.023(2) 0.039(3) 0.023(2) 0.001(2) 0.0043(18) -0.001(2)
C17A 0.038(3) 0.050(4) 0.034(3) 0.001(3) 0.005(2) -0.015(3)
C18A 0.029(3) 0.061(4) 0.041(3) -0.008(3) 0.008(2) 0.001(3)
C19A 0.018(2) 0.025(2) 0.023(2) -0.0030(17) 0.0007(17) -0.0007(17)
C20A 0.021(2) 0.026(2) 0.021(2) -0.0011(17) -0.0017(17) 0.0012(17)
C21A 0.041(3) 0.027(2) 0.024(2) -0.0045(19) -0.003(2) 0.005(2)
C22A 0.051(3) 0.019(2) 0.035(3) -0.001(2) -0.001(2) 0.004(2)
C23A 0.039(3) 0.028(2) 0.022(2) 0.0052(19) 0.002(2) 0.002(2)
C24A 0.023(2) 0.029(2) 0.019(2) 0.0020(18) 0.0009(17) 0.0000(18)
C25A 0.031(2) 0.029(2) 0.020(2) -0.0020(18) -0.0025(18) 0.000(2)
C26A 0.037(3) 0.034(3) 0.028(3) 0.008(2) -0.003(2) 0.001(2)
C27A 0.047(3) 0.050(4) 0.031(3) -0.003(3) 0.008(3) 0.005(3)
C28A 0.035(3) 0.031(2) 0.017(2) -0.0004(18) 0.0010(19) -0.005(2)
C29A 0.051(4) 0.039(3) 0.031(3) -0.005(2) 0.012(3) 0.003(3)
C30A 0.044(3) 0.056(4) 0.024(3) 0.001(2) -0.005(2) -0.007(3)
W1B 0.02147(9) 0.02005(9) 0.01428(8) 0.00065(6) 0.00045(6) 0.00011(6)
O1B 0.0322(18) 0.0223(16) 0.0288(18) 0.0006(14) -0.0021(15) -0.0006(14)
N1B 0.0173(18) 0.031(2) 0.0211(19) 0.0057(16) -0.0009(14) -0.0017(15)
N2B 0.0187(17) 0.0216(18) 0.0221(19) 0.0020(14) 0.0005(14) 0.0004(14)
C1B 0.027(2) 0.032(3) 0.028(2) 0.003(2) 0.009(2) -0.0029(19)
C2B 0.020(2) 0.031(2) 0.024(2) 0.0048(19) -0.0003(17) 0.0001(18)
C3B 0.050(3) 0.022(2) 0.026(3) -0.0001(19) -0.001(2) -0.008(2)
C4B 0.057(4) 0.023(2) 0.039(3) 0.008(2) 0.001(3) -0.005(2)
C5B 0.030(3) 0.034(3) 0.038(3) 0.010(2) 0.003(2) 0.010(2)
C6B 0.036(3) 0.033(3) 0.027(3) 0.015(2) -0.006(2) 0.000(2)
C7B 0.022(2) 0.020(2) 0.017(2) -0.0006(16) 0.0005(16) -0.0020(16)
C8B 0.026(2) 0.022(2) 0.019(2) -0.0013(16) -0.0019(17) 0.0001(17)
C9B 0.030(2) 0.027(2) 0.021(2) -0.0003(18) -0.0067(18) 0.0038(19)
C10B 0.038(3) 0.029(2) 0.015(2) 0.0022(17) -0.0020(19) 0.003(2)
C11B 0.032(3) 0.026(2) 0.022(2) -0.0018(18) 0.0019(19) -0.0028(19)
C12B 0.026(2) 0.021(2) 0.016(2) -0.0025(16) 0.0000(16) -0.0020(17)
C13B 0.024(2) 0.031(2) 0.024(2) 0.0014(19) -0.0009(18) -0.0013(19)
C14B 0.030(3) 0.045(3) 0.035(3) -0.001(2) 0.002(2) -0.006(2)
C15B 0.032(3) 0.036(3) 0.032(3) 0.002(2) 0.009(2) 0.008(2)
C16B 0.027(2) 0.028(2) 0.021(2) 0.0010(18) 0.0014(18) -0.0007(19)
C17B 0.036(3) 0.031(3) 0.041(3) 0.004(2) 0.006(2) 0.005(2)
C18B 0.019(2) 0.036(3) 0.061(4) 0.010(3) 0.017(2) 0.001(2)
C19B 0.018(2) 0.026(2) 0.022(2) -0.0031(17) -0.0006(16) -0.0033(17)
C20B 0.022(2) 0.027(2) 0.019(2) 0.0005(17) -0.0014(17) -0.0041(17)
C21B 0.025(2) 0.029(2) 0.031(3) 0.001(2) 0.002(2) -0.0029(19)
C22B 0.029(2) 0.021(2) 0.035(3) -0.0052(19) 0.005(2) -0.0051(18)
C23B 0.030(2) 0.028(2) 0.025(2) -0.0051(19) 0.0060(19) -0.0007(19)
C24B 0.030(2) 0.024(2) 0.024(2) -0.0026(18) 0.0060(19) -0.0019(18)
C25B 0.033(3) 0.024(2) 0.022(2) 0.0012(18) -0.0011(19) -0.0044(19)
C26B 0.063(4) 0.039(3) 0.029(3) 0.000(2) -0.014(3) 0.006(3)
C27B 0.046(3) 0.039(3) 0.033(3) -0.007(2) 0.014(2) -0.011(3)
C28B 0.042(3) 0.030(3) 0.022(2) -0.0018(19) 0.002(2) -0.004(2)
C29B 0.074(6) 0.155(10) 0.093(7) 0.086(7) 0.051(5) 0.054(6)
C30B 0.052(5) 0.158(11) 0.125(9) 0.105(8) -0.035(5) -0.026(6)
W1C 0.02740(10) 0.02142(9) 0.01415(9) 0.00069(6) -0.00115(7) -0.00246(6)
O1C 0.089(3) 0.0226(18) 0.0210(19) 0.0017(14) -0.009(2) 0.002(2)
N1C 0.0221(19) 0.031(2) 0.0185(18) 0.0045(15) -0.0003(15) -0.0037(16)
N2C 0.0228(19) 0.0232(18) 0.0184(18) 0.0005(14) 0.0002(14) -0.0011(15)
C1C 0.049(3) 0.037(3) 0.032(3) -0.001(2) 0.016(3) -0.016(3)
C2C 0.032(3) 0.039(3) 0.028(3) -0.003(2) -0.010(2) 0.001(2)
C3C 0.094(6) 0.028(3) 0.031(3) -0.005(2) -0.005(3) 0.007(3)
C4C 0.069(5) 0.031(3) 0.043(4) 0.000(3) -0.001(3) -0.002(3)
C5C 0.093(6) 0.033(3) 0.028(3) 0.007(2) 0.006(3) 0.007(3)
C6C 0.171(10) 0.032(3) 0.027(3) 0.010(3) -0.020(4) 0.008(5)
C7C 0.026(2) 0.023(2) 0.0142(19) 0.0002(16) -0.0027(16) -0.0023(17)
C8C 0.027(2) 0.024(2) 0.024(2) -0.0022(17) -0.0033(18) 0.0030(18)
C9C 0.034(3) 0.032(3) 0.022(2) -0.0015(19) -0.0082(19) 0.006(2)
C10C 0.044(3) 0.028(2) 0.014(2) 0.0001(18) -0.0050(19) -0.001(2)
C11C 0.036(3) 0.027(2) 0.020(2) 0.0007(18) 0.0026(19) -0.005(2)
C12C 0.024(2) 0.026(2) 0.020(2) 0.0023(17) -0.0005(17) -0.0044(18)
C13C 0.026(2) 0.041(3) 0.027(3) -0.005(2) 0.001(2) 0.004(2)
C14C 0.037(3) 0.048(4) 0.044(3) -0.001(3) 0.007(3) -0.002(3)
C15C 0.037(3) 0.059(4) 0.038(3) -0.005(3) -0.004(3) 0.015(3)
C16C 0.028(2) 0.040(3) 0.023(2) 0.010(2) 0.0029(19) 0.000(2)
C17C 0.038(3) 0.059(4) 0.035(3) 0.003(3) 0.010(3) 0.009(3)
C18C 0.033(3) 0.054(4) 0.045(4) 0.006(3) -0.007(3) -0.007(3)
C19C 0.019(2) 0.023(2) 0.020(2) 0.0000(17) -0.0007(16) -0.0022(16)
C20C 0.026(2) 0.023(2) 0.021(2) 0.0012(17) -0.0007(18) -0.0023(17)
C21C 0.032(3) 0.023(2) 0.024(2) 0.0034(18) -0.0026(19) -0.0018(19)
C22C 0.035(3) 0.020(2) 0.030(3) -0.0006(18) 0.001(2) 0.0011(19)
C23C 0.030(2) 0.025(2) 0.029(3) -0.0017(19) -0.001(2) -0.0011(19)
C24C 0.021(2) 0.026(2) 0.020(2) -0.0004(17) 0.0018(17) -0.0007(17)
C25C 0.045(3) 0.023(2) 0.022(2) 0.0003(18) -0.003(2) -0.004(2)
C26C 0.067(4) 0.046(4) 0.029(3) -0.005(3) -0.020(3) 0.009(3)
C27C 0.054(4) 0.056(4) 0.033(3) -0.009(3) 0.011(3) -0.005(3)
C28C 0.032(3) 0.027(2) 0.021(2) -0.0011(18) 0.0003(19) -0.0008(19)
C29C 0.051(4) 0.045(3) 0.029(3) 0.008(2) 0.009(3) -0.007(3)
C30C 0.054(4) 0.041(3) 0.035(3) 0.006(2) -0.018(3) -0.004(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1A N1A 1.764(4) . ?
W1A N2A 1.784(4) . ?
W1A C1A 2.157(5) . ?
W1A C2A 2.159(5) . ?
W1A O1A 2.322(3) . ?
O1A C3A 1.436(7) . ?
O1A C6A 1.458(6) . ?
N2A C7A 1.391(6) . ?
N1A C19A 1.387(6) . ?
C3A C4A 1.518(9) . ?
C4A C5A 1.521(10) . ?
C5A C6A 1.490(9) . ?
C7A C8A 1.411(6) . ?
C7A C12A 1.417(6) . ?
C8A C9A 1.393(7) . ?
C8A C13A 1.520(7) . ?
C9A C10A 1.386(7) . ?
C10A C11A 1.396(7) . ?
C11A C12A 1.389(6) . ?
C12A C16A 1.520(7) . ?
C13A C15A 1.516(8) . ?
C13A C14A 1.532(7) . ?
C16A C18A 1.522(7) . ?
C16A C17A 1.538(8) . ?
C19A C24A 1.418(6) . ?
C19A C20A 1.424(6) . ?
C20A C21A 1.388(7) . ?
C20A C25A 1.519(7) . ?
C21A C22A 1.395(7) . ?
C22A C23A 1.373(7) . ?
C23A C24A 1.386(7) . ?
C24A C28A 1.512(7) . ?
C25A C26A 1.524(7) . ?
C25A C27A 1.533(7) . ?
C28A C29A 1.528(8) . ?
C28A C30A 1.530(7) . ?
W1B N1B 1.746(4) . ?
W1B N2B 1.771(4) . ?
W1B C2B 2.151(5) . ?
W1B C1B 2.173(5) . ?
W1B O1B 2.305(3) . ?
O1B C3B 1.455(6) . ?
O1B C6B 1.472(6) . ?
N2B C7B 1.396(6) . ?
N1B C19B 1.395(6) . ?
C3B C4B 1.515(7) . ?
C4B C5B 1.532(8) . ?
C5B C6B 1.499(8) . ?
C7B C8B 1.415(6) . ?
C7B C12B 1.421(6) . ?
C8B C9B 1.394(6) . ?
C8B C13B 1.519(7) . ?
C9B C10B 1.383(7) . ?
C10B C11B 1.389(7) . ?
C11B C12B 1.395(6) . ?
C12B C16B 1.521(7) . ?
C13B C15B 1.525(7) . ?
C13B C14B 1.542(7) . ?
C16B C17B 1.536(7) . ?
C16B C18B 1.542(7) . ?
C19B C24B 1.417(6) . ?
C19B C20B 1.417(6) . ?
C20B C21B 1.395(7) . ?
C20B C25B 1.511(7) . ?
C21B C22B 1.392(7) . ?
C22B C23B 1.377(7) . ?
C23B C24B 1.394(7) . ?
C24B C28B 1.517(7) . ?
C25B C27B 1.532(8) . ?
C25B C26B 1.527(7) . ?
C28B C29B 1.471(9) . ?
C28B C30B 1.489(10) . ?
W1C N1C 1.757(4) . ?
W1C N2C 1.773(4) . ?
W1C C1C 2.151(5) . ?
W1C C2C 2.159(5) . ?
W1C O1C 2.311(4) . ?
O1C C3C 1.407(7) . ?
O1C C6C 1.453(7) . ?
N2C C7C 1.397(6) . ?
N1C C19C 1.386(6) . ?
C3C C4C 1.517(8) . ?
C4C C5C 1.482(9) . ?
C5C C6C 1.425(9) . ?
C7C C8C 1.412(6) . ?
C7C C12C 1.413(7) . ?
C8C C9C 1.387(7) . ?
C8C C13C 1.525(7) . ?
C9C C10C 1.379(8) . ?
C10C C11C 1.397(7) . ?
C11C C12C 1.396(6) . ?
C12C C16C 1.536(7) . ?
C13C C15C 1.527(7) . ?
C13C C14C 1.531(8) . ?
C16C C17C 1.529(8) . ?
C16C C18C 1.529(8) . ?
C19C C20C 1.417(6) . ?
C19C C24C 1.432(6) . ?
C20C C21C 1.390(7) . ?
C20C C25C 1.516(7) . ?
C21C C22C 1.390(7) . ?
C22C C23C 1.378(7) . ?
C23C C24C 1.384(7) . ?
C24C C28C 1.518(7) . ?
C25C C27C 1.515(8) . ?
C25C C26C 1.527(8) . ?
C28C C30C 1.522(7) . ?
C28C C29C 1.524(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A W1A N2A 111.11(18) . . ?
N1A W1A C1A 97.16(19) . . ?
N2A W1A C1A 110.97(19) . . ?
N1A W1A C2A 94.03(19) . . ?
N2A W1A C2A 109.59(18) . . ?
C1A W1A C2A 130.2(2) . . ?
N1A W1A O1A 159.96(15) . . ?
N2A W1A O1A 88.79(15) . . ?
C1A W1A O1A 76.92(17) . . ?
C2A W1A O1A 76.34(17) . . ?
C3A O1A C6A 109.9(4) . . ?
C3A O1A W1A 119.8(3) . . ?
C6A O1A W1A 126.8(3) . . ?
C7A N2A W1A 154.7(3) . . ?
C19A N1A W1A 176.9(4) . . ?
O1A C3A C4A 104.9(5) . . ?
C5A C4A C3A 103.0(6) . . ?
C6A C5A C4A 101.4(5) . . ?
O1A C6A C5A 105.0(5) . . ?
N2A C7A C8A 119.1(4) . . ?
N2A C7A C12A 119.3(4) . . ?
C8A C7A C12A 121.5(4) . . ?
C9A C8A C7A 117.8(4) . . ?
C9A C8A C13A 121.6(4) . . ?
C7A C8A C13A 120.7(4) . . ?
C10A C9A C8A 121.4(5) . . ?
C9A C10A C11A 120.1(5) . . ?
C12A C11A C10A 120.9(5) . . ?
C11A C12A C7A 118.1(4) . . ?
C11A C12A C16A 121.6(4) . . ?
C7A C12A C16A 120.2(4) . . ?
C15A C13A C8A 112.1(4) . . ?
C15A C13A C14A 110.2(5) . . ?
C8A C13A C14A 112.7(4) . . ?
C12A C16A C18A 113.6(4) . . ?
C12A C16A C17A 110.5(4) . . ?
C18A C16A C17A 110.0(5) . . ?
N1A C19A C24A 119.2(4) . . ?
N1A C19A C20A 120.5(4) . . ?
C24A C19A C20A 120.3(4) . . ?
C21A C20A C19A 118.6(4) . . ?
C21A C20A C25A 120.4(4) . . ?
C19A C20A C25A 121.0(4) . . ?
C20A C21A C22A 120.6(5) . . ?
C23A C22A C21A 120.5(5) . . ?
C22A C23A C24A 121.4(5) . . ?
C23A C24A C19A 118.5(4) . . ?
C23A C24A C28A 120.2(4) . . ?
C19A C24A C28A 121.1(4) . . ?
C20A C25A C26A 110.4(4) . . ?
C20A C25A C27A 112.9(4) . . ?
C26A C25A C27A 109.9(4) . . ?
C24A C28A C29A 109.1(4) . . ?
C24A C28A C30A 113.6(5) . . ?
C29A C28A C30A 109.7(5) . . ?
N1B W1B N2B 110.79(18) . . ?
N1B W1B C2B 93.99(18) . . ?
N2B W1B C2B 108.86(18) . . ?
N1B W1B C1B 96.48(19) . . ?
N2B W1B C1B 111.83(19) . . ?
C2B W1B C1B 130.73(19) . . ?
N1B W1B O1B 159.67(15) . . ?
N2B W1B O1B 89.41(15) . . ?
C2B W1B O1B 76.53(16) . . ?
C1B W1B O1B 77.30(17) . . ?
C3B O1B C6B 108.8(4) . . ?
C3B O1B W1B 120.9(3) . . ?
C6B O1B W1B 126.5(3) . . ?
C7B N2B W1B 150.1(3) . . ?
C19B N1B W1B 178.1(4) . . ?
O1B C3B C4B 105.9(4) . . ?
C3B C4B C5B 103.4(5) . . ?
C6B C5B C4B 101.5(4) . . ?
O1B C6B C5B 105.4(4) . . ?
N2B C7B C8B 120.0(4) . . ?
N2B C7B C12B 119.3(4) . . ?
C8B C7B C12B 120.8(4) . . ?
C9B C8B C7B 118.7(4) . . ?
C9B C8B C13B 121.4(4) . . ?
C7B C8B C13B 119.9(4) . . ?
C10B C9B C8B 120.8(5) . . ?
C9B C10B C11B 120.3(4) . . ?
C10B C11B C12B 121.4(5) . . ?
C11B C12B C7B 117.8(4) . . ?
C11B C12B C16B 122.0(4) . . ?
C7B C12B C16B 120.2(4) . . ?
C8B C13B C15B 111.9(4) . . ?
C8B C13B C14B 112.9(4) . . ?
C15B C13B C14B 109.2(4) . . ?
C12B C16B C17B 110.6(4) . . ?
C12B C16B C18B 113.2(4) . . ?
C17B C16B C18B 108.8(4) . . ?
N1B C19B C24B 118.8(4) . . ?
N1B C19B C20B 120.2(4) . . ?
C24B C19B C20B 121.0(4) . . ?
C21B C20B C19B 118.0(4) . . ?
C21B C20B C25B 121.2(4) . . ?
C19B C20B C25B 120.6(4) . . ?
C22B C21B C20B 121.2(5) . . ?
C23B C22B C21B 120.1(5) . . ?
C22B C23B C24B 121.4(5) . . ?
C23B C24B C19B 118.2(5) . . ?
C23B C24B C28B 120.4(4) . . ?
C19B C24B C28B 121.3(4) . . ?
C20B C25B C27B 108.9(4) . . ?
C20B C25B C26B 113.9(4) . . ?
C27B C25B C26B 110.6(5) . . ?
C29B C28B C30B 110.3(7) . . ?
C29B C28B C24B 113.1(5) . . ?
C30B C28B C24B 112.1(5) . . ?
N1C W1C N2C 111.40(18) . . ?
N1C W1C C1C 96.8(2) . . ?
N2C W1C C1C 110.3(2) . . ?
N1C W1C C2C 94.1(2) . . ?
N2C W1C C2C 109.6(2) . . ?
C1C W1C C2C 130.9(2) . . ?
N1C W1C O1C 158.72(16) . . ?
N2C W1C O1C 89.78(16) . . ?
C1C W1C O1C 76.8(2) . . ?
C2C W1C O1C 76.0(2) . . ?
C3C O1C C6C 109.8(5) . . ?
C3C O1C W1C 122.3(3) . . ?
C6C O1C W1C 127.6(4) . . ?
C7C N2C W1C 153.0(3) . . ?
C19C N1C W1C 178.2(4) . . ?
O1C C3C C4C 107.6(5) . . ?
C5C C4C C3C 104.1(5) . . ?
C6C C5C C4C 108.5(5) . . ?
C5C C6C O1C 107.5(6) . . ?
N2C C7C C8C 120.5(4) . . ?
N2C C7C C12C 118.9(4) . . ?
C8C C7C C12C 120.6(4) . . ?
C9C C8C C7C 118.1(5) . . ?
C9C C8C C13C 122.1(5) . . ?
C7C C8C C13C 119.7(4) . . ?
C10C C9C C8C 121.8(5) . . ?
C9C C10C C11C 120.0(4) . . ?
C12C C11C C10C 120.1(5) . . ?
C11C C12C C7C 119.0(4) . . ?
C11C C12C C16C 120.0(4) . . ?
C7C C12C C16C 121.0(4) . . ?
C8C C13C C15C 113.2(5) . . ?
C8C C13C C14C 109.9(4) . . ?
C15C C13C C14C 110.3(5) . . ?
C17C C16C C18C 110.6(5) . . ?
C17C C16C C12C 112.8(4) . . ?
C18C C16C C12C 111.1(5) . . ?
N1C C19C C20C 120.4(4) . . ?
N1C C19C C24C 119.5(4) . . ?
C20C C19C C24C 120.1(4) . . ?
C21C C20C C19C 119.0(4) . . ?
C21C C20C C25C 121.1(4) . . ?
C19C C20C C25C 119.8(4) . . ?
C22C C21C C20C 120.6(5) . . ?
C23C C22C C21C 120.4(5) . . ?
C22C C23C C24C 121.8(5) . . ?
C23C C24C C19C 118.1(4) . . ?
C23C C24C C28C 121.5(4) . . ?
C19C C24C C28C 120.4(4) . . ?
C27C C25C C20C 110.3(5) . . ?
C27C C25C C26C 110.7(5) . . ?
C20C C25C C26C 113.8(5) . . ?
C24C C28C C30C 113.1(4) . . ?
C24C C28C C29C 109.6(4) . . ?
C30C C28C C29C 110.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         3.876
_refine_diff_density_min         -3.908
_refine_diff_density_rms         0.182

#===================================END