# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (trop)2W(CO)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H10 O7 W'
_chemical_formula_weight         510.09

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.0951(8)
_cell_length_b                   7.2149(8)
_cell_length_c                   15.5637(18)
_cell_angle_alpha                83.208(2)
_cell_angle_beta                 79.978(2)
_cell_angle_gamma                87.293(2)
_cell_volume                     778.76(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      33.17

_exptl_crystal_description       blade
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    7.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2474
_exptl_absorpt_correction_T_max  0.5869
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16242
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         33.17
_reflns_number_total             5860
_reflns_number_gt                5564
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0199P)²+0.4270P] where P=(Fo²+2Fc²)/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         5860
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0387
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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
W1 W -0.020623(9) 0.256696(9) 0.237915(4) 0.01427(2) Uani 1 1 d . . .
O1 O 0.05272(18) 0.42500(18) 0.11870(8) 0.0172(2) Uani 1 1 d . . .
O2 O 0.23866(18) 0.38528(19) 0.24672(8) 0.0170(2) Uani 1 1 d . . .
O3 O -0.12748(19) 0.52197(19) 0.27212(9) 0.0179(2) Uani 1 1 d . . .
O4 O -0.09045(19) 0.22678(19) 0.37676(9) 0.0193(2) Uani 1 1 d . . .
O5 O -0.4345(2) 0.1102(2) 0.24782(13) 0.0326(4) Uani 1 1 d . . .
O6 O 0.2037(2) -0.1125(2) 0.29221(12) 0.0304(3) Uani 1 1 d . . .
O7 O -0.0199(2) -0.0210(2) 0.09610(11) 0.0302(3) Uani 1 1 d . . .
C1 C 0.2079(2) 0.5222(2) 0.10730(11) 0.0146(3) Uani 1 1 d . . .
C2 C 0.3133(2) 0.4975(2) 0.17969(11) 0.0146(3) Uani 1 1 d . . .
C3 C 0.4875(2) 0.5793(3) 0.18257(12) 0.0186(3) Uani 1 1 d . . .
H3A H 0.5352 0.5489 0.2360 0.022 Uiso 1 1 calc R . .
C4 C 0.6005(3) 0.6970(3) 0.11999(13) 0.0205(3) Uani 1 1 d . . .
H4A H 0.7161 0.7315 0.1361 0.025 Uiso 1 1 calc R . .
C5 C 0.5700(3) 0.7720(3) 0.03722(13) 0.0217(3) Uani 1 1 d . . .
H5A H 0.6663 0.8510 0.0041 0.026 Uiso 1 1 calc R . .
C6 C 0.4150(3) 0.7450(3) -0.00265(12) 0.0206(3) Uani 1 1 d . . .
H6A H 0.4180 0.8112 -0.0594 0.025 Uiso 1 1 calc R . .
C7 C 0.2549(3) 0.6354(3) 0.02783(12) 0.0178(3) Uani 1 1 d . . .
H7A H 0.1651 0.6381 -0.0110 0.021 Uiso 1 1 calc R . .
C8 C -0.1771(2) 0.5414(2) 0.35502(12) 0.0165(3) Uani 1 1 d . . .
C9 C -0.1583(2) 0.3722(3) 0.41423(11) 0.0170(3) Uani 1 1 d . . .
C10 C -0.2054(3) 0.3543(3) 0.50628(12) 0.0209(3) Uani 1 1 d . . .
H10A H -0.1906 0.2315 0.5343 0.025 Uiso 1 1 calc R . .
C11 C -0.2699(3) 0.4872(3) 0.56241(13) 0.0237(4) Uani 1 1 d . . .
H11A H -0.2914 0.4420 0.6231 0.028 Uiso 1 1 calc R . .
C12 C -0.3082(3) 0.6771(3) 0.54350(14) 0.0253(4) Uani 1 1 d . . .
H12A H -0.3476 0.7453 0.5925 0.030 Uiso 1 1 calc R . .
C13 C -0.2953(3) 0.7778(3) 0.46143(15) 0.0261(4) Uani 1 1 d . . .
H13A H -0.3290 0.9068 0.4615 0.031 Uiso 1 1 calc R . .
C14 C -0.2402(3) 0.7176(3) 0.37899(13) 0.0217(3) Uani 1 1 d . . .
H14A H -0.2463 0.8113 0.3312 0.026 Uiso 1 1 calc R . .
C15 C -0.2848(3) 0.1668(3) 0.24508(13) 0.0208(3) Uani 1 1 d . . .
C16 C 0.1206(3) 0.0199(3) 0.27101(13) 0.0210(3) Uani 1 1 d . . .
C17 C -0.0139(3) 0.0807(3) 0.14741(13) 0.0212(3) Uani 1 1 d . . .


_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
W1 C15 1.9927(19) . ?
W1 C17 1.998(2) . ?
W1 C16 2.000(2) . ?
W1 O1 2.0925(13) . ?
W1 O3 2.1177(14) . ?
W1 O4 2.1188(13) . ?
W1 O2 2.1313(13) . ?
O1 C1 1.308(2) . ?
O2 C2 1.293(2) . ?
O3 C8 1.299(2) . ?
O4 C9 1.293(2) . ?
O5 C15 1.148(2) . ?
O6 C16 1.144(2) . ?
O7 C17 1.154(2) . ?
C1 C7 1.397(2) . ?
C1 C2 1.447(2) . ?
C2 C3 1.405(2) . ?
C3 C4 1.382(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.396(3) . ?
C8 C14 1.399(3) . ?
C8 C9 1.455(3) . ?
C9 C10 1.405(2) . ?
C10 C11 1.382(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.389(3) . ?

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
C15 W1 C17 71.85(8) . . ?
C15 W1 C16 101.61(8) . . ?
C17 W1 C16 69.58(8) . . ?
C15 W1 O1 108.45(7) . . ?
C17 W1 O1 76.15(7) . . ?
C16 W1 O1 123.70(7) . . ?
C15 W1 O3 91.51(7) . . ?
C17 W1 O3 142.90(7) . . ?
C16 W1 O3 147.47(7) . . ?
O1 W1 O3 78.35(5) . . ?
C15 W1 O4 83.74(7) . . ?
C17 W1 O4 133.48(7) . . ?
C16 W1 O4 77.76(7) . . ?
O1 W1 O4 150.27(5) . . ?
O3 W1 O4 74.22(5) . . ?
C15 W1 O2 169.81(7) . . ?
C17 W1 O2 118.27(6) . . ?
C16 W1 O2 84.06(6) . . ?
O1 W1 O2 74.49(5) . . ?
O3 W1 O2 79.42(5) . . ?
O4 W1 O2 89.27(5) . . ?
C1 O1 W1 117.96(11) . . ?
C2 O2 W1 117.03(11) . . ?
C8 O3 W1 117.79(11) . . ?
C9 O4 W1 117.71(11) . . ?
O1 C1 C7 117.57(16) . . ?
O1 C1 C2 115.12(15) . . ?
C7 C1 C2 127.31(16) . . ?
O2 C2 C3 118.21(16) . . ?
O2 C2 C1 115.40(15) . . ?
C3 C2 C1 126.38(16) . . ?
C4 C3 C2 130.24(18) . . ?
C3 C4 C5 129.49(18) . . ?
C6 C5 C4 127.39(17) . . ?
C5 C6 C7 129.85(18) . . ?
C1 C7 C6 129.26(17) . . ?
O3 C8 C14 118.59(17) . . ?
O3 C8 C9 114.85(16) . . ?
C14 C8 C9 126.56(17) . . ?
O4 C9 C10 118.32(17) . . ?
O4 C9 C8 115.39(15) . . ?
C10 C9 C8 126.29(17) . . ?
C11 C10 C9 130.18(19) . . ?
C10 C11 C12 129.75(19) . . ?
C13 C12 C11 127.31(19) . . ?
C12 C13 C14 129.4(2) . . ?
C13 C14 C8 130.42(19) . . ?
O5 C15 W1 177.81(18) . . ?
O6 C16 W1 177.52(19) . . ?
O7 C17 W1 176.59(17) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        33.17
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.451
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 989124'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (trop)2W(CO)(PhCCMe)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.50 H37 Cl O10 W2'
_chemical_formula_weight         1182.93

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   10.6825(6)
_cell_length_b                   24.7828(12)
_cell_length_c                   15.8496(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.116(2)
_cell_angle_gamma                90.00
_cell_volume                     4143.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      32.91

_exptl_crystal_description       blade
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    5.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4637
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77304
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         33.15
_reflns_number_total             15805
_reflns_number_gt                12030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0212P)²+2.3647P] where P=(Fo²+2Fc²)/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         15805
_refine_ls_number_parameters     570
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_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
W1 W 0.277355(10) 0.730892(4) 0.217092(7) 0.01561(3) Uani 1 1 d . . .
W2 W 0.907653(10) 0.970014(4) 0.293420(7) 0.01624(3) Uani 1 1 d . . .
O1 O 0.33416(18) 0.73667(7) 0.35386(12) 0.0193(4) Uani 1 1 d . . .
O2 O 0.39794(17) 0.66698(7) 0.25303(11) 0.0173(4) Uani 1 1 d . . .
O3 O 0.13540(17) 0.78235(7) 0.23632(12) 0.0175(4) Uani 1 1 d . . .
O4 O 0.13679(17) 0.68021(7) 0.26070(11) 0.0167(4) Uani 1 1 d . . .
O5 O 0.4882(2) 0.81549(8) 0.20590(14) 0.0304(5) Uani 1 1 d . . .
O6 O 0.89631(18) 0.99003(7) 0.15982(11) 0.0193(4) Uani 1 1 d . . .
O7 O 0.78722(17) 0.91386(7) 0.22491(11) 0.0183(4) Uani 1 1 d . . .
O8 O 1.05744(18) 1.02168(7) 0.30338(12) 0.0188(4) Uani 1 1 d . . .
O9 O 1.05793(17) 0.92336(7) 0.25338(11) 0.0175(4) Uani 1 1 d . . .
O10 O 0.7081(2) 1.05986(8) 0.30418(14) 0.0299(5) Uani 1 1 d . . .
C1 C 0.4170(2) 0.70246(10) 0.38989(17) 0.0161(5) Uani 1 1 d . . .
C2 C 0.4532(2) 0.66154(10) 0.33143(16) 0.0150(5) Uani 1 1 d . . .
C3 C 0.5373(3) 0.61908(10) 0.35161(17) 0.0181(5) Uani 1 1 d . . .
H3A H 0.5479 0.5961 0.3053 0.022 Uiso 1 1 calc R . .
C4 C 0.6082(3) 0.60536(11) 0.42983(18) 0.0227(6) Uani 1 1 d . . .
H4A H 0.6617 0.5749 0.4285 0.027 Uiso 1 1 calc R . .
C5 C 0.6131(3) 0.62882(12) 0.50857(19) 0.0268(7) Uani 1 1 d . . .
H5A H 0.6684 0.6124 0.5542 0.032 Uiso 1 1 calc R . .
C6 C 0.5466(3) 0.67389(12) 0.52941(18) 0.0260(7) Uani 1 1 d . . .
H6A H 0.5615 0.6838 0.5881 0.031 Uiso 1 1 calc R . .
C7 C 0.4626(3) 0.70622(11) 0.47764(17) 0.0206(6) Uani 1 1 d . . .
H7A H 0.4303 0.7358 0.5057 0.025 Uiso 1 1 calc R . .
C8 C 0.0288(3) 0.76148(10) 0.25440(16) 0.0162(5) Uani 1 1 d . . .
C9 C 0.0325(3) 0.70354(10) 0.26938(16) 0.0155(5) Uani 1 1 d . . .
C10 C -0.0680(3) 0.67212(11) 0.29036(17) 0.0206(6) Uani 1 1 d . . .
H10A H -0.0490 0.6349 0.2992 0.025 Uiso 1 1 calc R . .
C11 C -0.1887(3) 0.68649(11) 0.30011(18) 0.0224(6) Uani 1 1 d . . .
H11A H -0.2408 0.6575 0.3131 0.027 Uiso 1 1 calc R . .
C12 C -0.2473(3) 0.73706(11) 0.29397(18) 0.0214(6) Uani 1 1 d . . .
H12A H -0.3329 0.7383 0.3035 0.026 Uiso 1 1 calc R . .
C13 C -0.1936(3) 0.78549(11) 0.27543(18) 0.0212(6) Uani 1 1 d . . .
H13A H -0.2471 0.8161 0.2750 0.025 Uiso 1 1 calc R . .
C14 C -0.0726(3) 0.79595(11) 0.25725(17) 0.0188(6) Uani 1 1 d . . .
H14A H -0.0570 0.8326 0.2448 0.023 Uiso 1 1 calc R . .
C15 C 0.3666(3) 0.76879(13) 0.02686(19) 0.0288(7) Uani 1 1 d . . .
H15A H 0.3024 0.7798 -0.0212 0.043 Uiso 1 1 calc R . .
H15B H 0.4271 0.7442 0.0064 0.043 Uiso 1 1 calc R . .
H15C H 0.4116 0.8008 0.0523 0.043 Uiso 1 1 calc R . .
C16 C 0.3038(3) 0.74087(11) 0.09234(18) 0.0223(6) Uani 1 1 d . . .
C17 C 0.2179(3) 0.70349(11) 0.09776(17) 0.0178(5) Uani 1 1 d . . .
C18 C 0.1367(3) 0.66636(11) 0.04144(17) 0.0208(6) Uani 1 1 d . . .
C19 C 0.0290(3) 0.64394(12) 0.06673(19) 0.0270(7) Uani 1 1 d . . .
H19A H 0.0087 0.6523 0.1215 0.032 Uiso 1 1 calc R . .
C20 C -0.0489(3) 0.60946(13) 0.0129(2) 0.0322(7) Uani 1 1 d . . .
H20A H -0.1226 0.5946 0.0304 0.039 Uiso 1 1 calc R . .
C21 C -0.0187(3) 0.59692(13) -0.0662(2) 0.0335(8) Uani 1 1 d . . .
H21A H -0.0709 0.5728 -0.1028 0.040 Uiso 1 1 calc R . .
C22 C 0.0881(3) 0.61945(14) -0.0926(2) 0.0357(8) Uani 1 1 d . . .
H22A H 0.1080 0.6111 -0.1475 0.043 Uiso 1 1 calc R . .
C23 C 0.1650(3) 0.65389(12) -0.03896(19) 0.0282(7) Uani 1 1 d . . .
H23A H 0.2378 0.6692 -0.0571 0.034 Uiso 1 1 calc R . .
C24 C 0.4081(3) 0.78370(11) 0.21064(18) 0.0223(6) Uani 1 1 d . . .
C25 C 0.8387(3) 0.95600(10) 0.10472(17) 0.0172(5) Uani 1 1 d . . .
C26 C 0.7747(2) 0.91246(10) 0.14213(17) 0.0168(5) Uani 1 1 d . . .
C27 C 0.7021(3) 0.87096(11) 0.09779(18) 0.0220(6) Uani 1 1 d . . .
H27A H 0.6647 0.8465 0.1327 0.026 Uiso 1 1 calc R . .
C28 C 0.6768(3) 0.86036(12) 0.01084(19) 0.0250(6) Uani 1 1 d . . .
H28A H 0.6258 0.8294 -0.0046 0.030 Uiso 1 1 calc R . .
C29 C 0.7144(3) 0.88788(12) -0.05677(19) 0.0253(6) Uani 1 1 d . . .
H29A H 0.6861 0.8736 -0.1121 0.030 Uiso 1 1 calc R . .
C30 C 0.7884(3) 0.93383(12) -0.05300(18) 0.0244(6) Uani 1 1 d . . .
H30A H 0.8045 0.9470 -0.1066 0.029 Uiso 1 1 calc R . .
C31 C 0.8426(3) 0.96346(11) 0.01757(18) 0.0208(6) Uani 1 1 d . . .
H31A H 0.8903 0.9939 0.0047 0.025 Uiso 1 1 calc R . .
C32 C 1.1645(3) 1.00435(10) 0.28268(16) 0.0169(5) Uani 1 1 d . . .
C33 C 1.1628(3) 0.94853(10) 0.25323(16) 0.0169(5) Uani 1 1 d . . .
C34 C 1.2651(3) 0.92108(12) 0.22682(16) 0.0213(6) Uani 1 1 d . . .
H34A H 1.2484 0.8845 0.2111 0.026 Uiso 1 1 calc R . .
C35 C 1.3848(3) 0.93841(12) 0.22003(18) 0.0241(6) Uani 1 1 d . . .
H35A H 1.4364 0.9128 0.1972 0.029 Uiso 1 1 calc R . .
C36 C 1.4422(3) 0.98817(12) 0.2418(2) 0.0283(7) Uani 1 1 d . . .
H36A H 1.5280 0.9917 0.2337 0.034 Uiso 1 1 calc R . .
C37 C 1.3886(3) 1.03249(12) 0.27343(19) 0.0261(7) Uani 1 1 d . . .
H37A H 1.4436 1.0626 0.2853 0.031 Uiso 1 1 calc R . .
C38 C 1.2662(3) 1.04023(11) 0.29095(17) 0.0222(6) Uani 1 1 d . . .
H38A H 1.2495 1.0751 0.3116 0.027 Uiso 1 1 calc R . .
C39 C 0.7798(3) 0.99111(12) 0.47576(19) 0.0273(7) Uani 1 1 d . . .
H39A H 0.7622 0.9629 0.5157 0.041 Uiso 1 1 calc R . .
H39B H 0.6996 1.0053 0.4452 0.041 Uiso 1 1 calc R . .
H39C H 0.8277 1.0204 0.5075 0.041 Uiso 1 1 calc R . .
C40 C 0.8555(3) 0.96782(11) 0.41325(17) 0.0204(6) Uani 1 1 d . . .
C41 C 0.9403(3) 0.93034(11) 0.40609(16) 0.0178(5) Uani 1 1 d . . .
C42 C 1.0133(3) 0.88885(10) 0.45925(17) 0.0168(5) Uani 1 1 d . . .
C43 C 1.0973(3) 0.85520(10) 0.42552(17) 0.0186(5) Uani 1 1 d . . .
H43A H 1.1066 0.8586 0.3671 0.022 Uiso 1 1 calc R . .
C44 C 1.1678(3) 0.81656(12) 0.47627(18) 0.0233(6) Uani 1 1 d . . .
H44A H 1.2234 0.7933 0.4521 0.028 Uiso 1 1 calc R . .
C45 C 1.1570(3) 0.81197(12) 0.56153(19) 0.0260(6) Uani 1 1 d . . .
H45A H 1.2058 0.7859 0.5964 0.031 Uiso 1 1 calc R . .
C46 C 1.0746(3) 0.84568(12) 0.59625(18) 0.0241(6) Uani 1 1 d . . .
H46A H 1.0672 0.8427 0.6550 0.029 Uiso 1 1 calc R . .
C47 C 1.0032(3) 0.88360(11) 0.54550(17) 0.0210(6) Uani 1 1 d . . .
H47A H 0.9466 0.9063 0.5697 0.025 Uiso 1 1 calc R . .
C48 C 0.7810(3) 1.02530(11) 0.29957(18) 0.0225(6) Uani 1 1 d . . .
C49 C 0.5117(7) 1.0113(3) -0.0201(4) 0.0417(19) Uani 0.50 1 d PD A -1
H49A H 0.4528 1.0380 -0.0514 0.050 Uiso 0.50 1 calc PR A -1
H49B H 0.5779 1.0032 -0.0555 0.050 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.58323(17) 1.03941(8) 0.07698(14) 0.0440(4) Uani 0.50 1 d PD A -1
Cl2 Cl 0.4284(2) 0.95226(9) -0.0058(2) 0.0652(7) Uani 0.50 1 d PD A -1


_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
W1 C24 1.929(3) . ?
W1 C17 2.015(3) . ?
W1 O3 2.0408(18) . ?
W1 C16 2.056(3) . ?
W1 O2 2.0640(18) . ?
W1 O4 2.1538(18) . ?
W1 O1 2.1613(18) . ?
W2 C48 1.939(3) . ?
W2 C41 2.020(3) . ?
W2 O8 2.0358(18) . ?
W2 C40 2.063(3) . ?
W2 O7 2.0804(18) . ?
W2 O9 2.1539(18) . ?
W2 O6 2.1595(18) . ?
O1 C1 1.291(3) . ?
O2 C2 1.295(3) . ?
O3 C8 1.323(3) . ?
O4 C9 1.282(3) . ?
O5 C24 1.174(3) . ?
O6 C25 1.297(3) . ?
O7 C26 1.298(3) . ?
O8 C32 1.311(3) . ?
O9 C33 1.282(3) . ?
O10 C48 1.167(3) . ?
C1 C7 1.402(4) . ?
C1 C2 1.466(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.370(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.374(4) . ?
C8 C14 1.385(4) . ?
C8 C9 1.455(4) . ?
C9 C10 1.408(4) . ?
C10 C11 1.370(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.393(4) . ?
C15 C16 1.492(4) . ?
C16 C17 1.316(4) . ?
C17 C18 1.467(4) . ?
C18 C23 1.390(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.394(5) . ?
C22 C23 1.380(4) . ?
C25 C31 1.401(4) . ?
C25 C26 1.454(4) . ?
C26 C27 1.407(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.386(4) . ?
C32 C38 1.394(4) . ?
C32 C33 1.459(4) . ?
C33 C34 1.406(4) . ?
C34 C35 1.369(4) . ?
C35 C36 1.396(4) . ?
C36 C37 1.370(4) . ?
C37 C38 1.393(4) . ?
C39 C40 1.491(4) . ?
C40 C41 1.315(4) . ?
C41 C42 1.472(4) . ?
C42 C43 1.392(4) . ?
C42 C47 1.394(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.379(4) . ?
C45 C46 1.389(4) . ?
C46 C47 1.385(4) . ?
C49 Cl2 1.745(7) . ?
C49 Cl1 1.751(7) . ?

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
C24 W1 C17 107.58(12) . . ?
C24 W1 O3 98.37(10) . . ?
C17 W1 O3 102.69(9) . . ?
C24 W1 C16 69.89(12) . . ?
C17 W1 C16 37.71(11) . . ?
O3 W1 C16 106.69(9) . . ?
C24 W1 O2 96.30(10) . . ?
C17 W1 O2 95.19(9) . . ?
O3 W1 O2 152.16(7) . . ?
C16 W1 O2 100.53(9) . . ?
C24 W1 O4 163.81(10) . . ?
C17 W1 O4 88.44(9) . . ?
O3 W1 O4 75.17(7) . . ?
C16 W1 O4 126.01(9) . . ?
O2 W1 O4 84.28(7) . . ?
C24 W1 O1 85.27(10) . . ?
C17 W1 O1 163.81(9) . . ?
O3 W1 O1 84.61(7) . . ?
C16 W1 O1 153.76(10) . . ?
O2 W1 O1 73.15(7) . . ?
O4 W1 O1 79.39(7) . . ?
C48 W2 C41 108.87(12) . . ?
C48 W2 O8 95.62(10) . . ?
C41 W2 O8 102.37(9) . . ?
C48 W2 C40 71.33(12) . . ?
C41 W2 C40 37.55(11) . . ?
O8 W2 C40 105.59(9) . . ?
C48 W2 O7 96.90(10) . . ?
C41 W2 O7 98.14(9) . . ?
O8 W2 O7 151.00(7) . . ?
C40 W2 O7 103.18(9) . . ?
C48 W2 O9 162.32(10) . . ?
C41 W2 O9 88.11(9) . . ?
O8 W2 O9 75.35(7) . . ?
C40 W2 O9 125.43(9) . . ?
O7 W2 O9 85.14(7) . . ?
C48 W2 O6 87.47(10) . . ?
C41 W2 O6 162.51(9) . . ?
O8 W2 O6 81.54(7) . . ?
C40 W2 O6 158.04(10) . . ?
O7 W2 O6 73.01(7) . . ?
O9 W2 O6 76.29(7) . . ?
C1 O1 W1 117.64(16) . . ?
C2 O2 W1 120.95(16) . . ?
C8 O3 W1 118.28(15) . . ?
C9 O4 W1 115.69(15) . . ?
C25 O6 W2 117.25(16) . . ?
C26 O7 W2 120.12(16) . . ?
C32 O8 W2 118.73(16) . . ?
C33 O9 W2 115.56(16) . . ?
O1 C1 C7 120.1(2) . . ?
O1 C1 C2 113.9(2) . . ?
C7 C1 C2 126.0(2) . . ?
O2 C2 C3 118.7(2) . . ?
O2 C2 C1 114.1(2) . . ?
C3 C2 C1 127.2(2) . . ?
C2 C3 C4 129.3(3) . . ?
C5 C4 C3 130.3(3) . . ?
C4 C5 C6 127.5(3) . . ?
C7 C6 C5 129.5(3) . . ?
C6 C7 C1 130.2(3) . . ?
O3 C8 C14 118.0(2) . . ?
O3 C8 C9 114.8(2) . . ?
C14 C8 C9 127.2(2) . . ?
O4 C9 C10 119.0(2) . . ?
O4 C9 C8 115.4(2) . . ?
C10 C9 C8 125.6(2) . . ?
C11 C10 C9 130.5(3) . . ?
C10 C11 C12 130.1(3) . . ?
C13 C12 C11 126.7(3) . . ?
C12 C13 C14 129.5(3) . . ?
C8 C14 C13 130.4(3) . . ?
C17 C16 C15 140.0(3) . . ?
C17 C16 W1 69.46(17) . . ?
C15 C16 W1 150.5(2) . . ?
C16 C17 C18 138.9(3) . . ?
C16 C17 W1 72.83(17) . . ?
C18 C17 W1 148.3(2) . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 C17 120.3(3) . . ?
C19 C18 C17 120.7(3) . . ?
C20 C19 C18 120.7(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 C22 120.3(3) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C18 120.5(3) . . ?
O5 C24 W1 179.2(3) . . ?
O6 C25 C31 119.6(2) . . ?
O6 C25 C26 114.3(2) . . ?
C31 C25 C26 126.1(2) . . ?
O7 C26 C27 119.0(2) . . ?
O7 C26 C25 114.4(2) . . ?
C27 C26 C25 126.6(2) . . ?
C28 C27 C26 129.8(3) . . ?
C29 C28 C27 129.9(3) . . ?
C28 C29 C30 127.4(3) . . ?
C29 C30 C31 129.4(3) . . ?
C30 C31 C25 130.7(3) . . ?
O8 C32 C38 117.7(2) . . ?
O8 C32 C33 115.1(2) . . ?
C38 C32 C33 127.2(3) . . ?
O9 C33 C34 119.0(2) . . ?
O9 C33 C32 115.3(2) . . ?
C34 C33 C32 125.7(3) . . ?
C35 C34 C33 130.6(3) . . ?
C34 C35 C36 129.5(3) . . ?
C37 C36 C35 127.3(3) . . ?
C36 C37 C38 130.0(3) . . ?
C37 C38 C32 129.5(3) . . ?
C41 C40 C39 141.7(3) . . ?
C41 C40 W2 69.45(17) . . ?
C39 C40 W2 148.8(2) . . ?
C40 C41 C42 138.9(3) . . ?
C40 C41 W2 73.00(17) . . ?
C42 C41 W2 147.9(2) . . ?
C43 C42 C47 118.4(2) . . ?
C43 C42 C41 120.9(2) . . ?
C47 C42 C41 120.6(2) . . ?
C42 C43 C44 120.8(3) . . ?
C45 C44 C43 120.1(3) . . ?
C44 C45 C46 119.7(3) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 C42 120.8(3) . . ?
O10 C48 W2 177.6(2) . . ?
Cl2 C49 Cl1 112.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        33.15
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.158
_database_code_depnum_ccdc_archive 'CCDC 989125'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5
_audit_creation_method           SHELXL-2013
_shelxl_version_number           2013-4
_chemical_name_common            (trop)2W(CO)(MeN=CH(tol))
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H94 N4 O21 W4'
_chemical_formula_weight         2423.19
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.265(7)
_cell_length_b                   14.093(3)
_cell_length_c                   19.302(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.04(3)
_cell_angle_gamma                90
_cell_volume                     9268(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.075
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5799
_reflns_number_total             9492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+22.3079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 ? 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C -0.0036(2) 0.6073(5) -0.0555(4) 0.0326(18) Uani 1 1 d . . . . .
H1 H -0.0164 0.5478 -0.0685 0.039 Uiso 1 1 calc R U . . .
C13 C -0.0197(2) 0.7801(5) -0.0596(4) 0.044(2) Uani 1 1 d . . . . .
H2 H -0.0414 0.8224 -0.0710 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0173(2) 0.8211(5) -0.0378(4) 0.0346(19) Uani 1 1 d . . . . .
H3 H 0.0176 0.8885 -0.0370 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0538(2) 0.7784(4) -0.0172(3) 0.0231(16) Uani 1 1 d . . . . .
H4 H 0.0752 0.8213 -0.0055 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0643(2) 0.6822(4) -0.0108(3) 0.0233(16) Uani 1 1 d . . . . .
C10 C 0.0371(2) 0.6034(4) -0.0285(4) 0.0247(16) Uani 1 1 d . . . . .
C21 C 0.1285(2) 0.2830(5) -0.1755(4) 0.0337(19) Uani 1 1 d . . . . .
H7 H 0.1289 0.2823 -0.2245 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1231(2) 0.3716(5) -0.1486(4) 0.0293(18) Uani 1 1 d . . . . .
H8 H 0.1209 0.4228 -0.1818 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1204(2) 0.3974(4) -0.0803(4) 0.0226(16) Uani 1 1 d . . . . .
C17 C 0.12002(19) 0.3321(4) -0.0222(3) 0.0206(15) Uani 1 1 d . . . . .
C18 C 0.12626(19) 0.2344(4) -0.0201(4) 0.0248(16) Uani 1 1 d . . . . .
H11 H 0.1259 0.2039 0.0236 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2302(3) 0.2714(6) 0.3654(5) 0.070(3) Uani 1 1 d . . . . .
H12A H 0.2080 0.2311 0.3647 0.105 Uiso 1 1 calc R U . . .
H12B H 0.2412 0.3019 0.4137 0.105 Uiso 1 1 calc R U . . .
H12C H 0.2504 0.2325 0.3560 0.105 Uiso 1 1 calc R U . . .
C24 C 0.10230(19) 0.5241(4) 0.1302(3) 0.0233(15) Uani 1 1 d . . . . .
C37 C -0.0219(3) -0.2403(6) 0.1504(4) 0.050(2) Uani 1 1 d . . . . .
H14 H -0.0436 -0.2769 0.1520 0.060 Uiso 1 1 calc R U . . .
C36 C 0.0118(3) -0.2900(5) 0.1552(4) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.0098 -0.3569 0.1583 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0476(2) -0.2576(5) 0.1560(4) 0.0311(18) Uani 1 1 d . . . . .
H16 H 0.0666 -0.3055 0.1600 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0604(2) -0.1640(4) 0.1517(3) 0.0231(16) Uani 1 1 d . . . . .
C40 C 0.0368(2) -0.0788(5) 0.1392(3) 0.0253(16) Uani 1 1 d . . . . .
C48 C 0.10126(19) -0.0122(4) 0.0386(4) 0.0249(15) Uani 1 1 d . . . . .
C47 C 0.11716(19) 0.1036(4) 0.2710(4) 0.0199(15) Uani 1 1 d . . . . .
C41 C 0.11648(19) 0.1708(4) 0.2144(4) 0.0191(15) Uani 1 1 d . . . . .
C1 C 0.1674(2) 0.5561(5) 0.1368(4) 0.0304(17) Uani 1 1 d . . . . .
H22 H 0.1680 0.6230 0.1544 0.036 Uiso 1 1 calc R U . . .
C2 C 0.18610(19) 0.4848(5) 0.1942(3) 0.0288(16) Uani 1 1 d . . . . .
C12 C -0.0284(2) 0.6847(5) -0.0664(4) 0.042(2) Uani 1 1 d . . . . .
H24 H -0.0555 0.6698 -0.0808 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1941(2) 0.5067(6) 0.2686(4) 0.0423(19) Uani 1 1 d . . . . .
H25 H 0.1894 0.5692 0.2822 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1938(2) 0.3918(5) 0.1766(4) 0.0346(18) Uani 1 1 d . . . . .
H26 H 0.1888 0.3745 0.1266 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1329(2) 0.1751(5) -0.0713(4) 0.0310(18) Uani 1 1 d . . . . .
H27 H 0.1379 0.1107 -0.0565 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1333(2) 0.1955(5) -0.1405(4) 0.035(2) Uani 1 1 d . . . . .
H28 H 0.1375 0.1431 -0.1679 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2033(2) 0.0640(5) 0.0991(4) 0.0324(18) Uani 1 1 d . . . . .
H29 H 0.2007 0.0911 0.1422 0.039 Uiso 1 1 calc R U . . .
C26 C 0.18570(19) -0.0230(5) 0.0736(3) 0.0255(15) Uani 1 1 d . . . . .
C27 C 0.1905(2) -0.0616(5) 0.0112(4) 0.0295(17) Uani 1 1 d . . . . .
H31 H 0.1792 -0.1215 -0.0065 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2118(2) -0.0138(5) -0.0257(4) 0.0342(17) Uani 1 1 d . . . . .
H32 H 0.2141 -0.0401 -0.0694 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2299(2) 0.0727(5) 0.0011(4) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.2246(2) 0.1112(5) 0.0630(4) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.2358 0.1712 0.0807 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1633(2) -0.0759(4) 0.1125(4) 0.0261(16) Uani 1 1 d . . . . .
H35 H 0.1604 -0.1453 0.1013 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1169(2) 0.1274(5) 0.3421(4) 0.0267(17) Uani 1 1 d . . . . .
H36 H 0.1172 0.0745 0.3727 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1164(2) 0.2140(5) 0.3741(4) 0.0333(19) Uani 1 1 d . . . . .
H37 H 0.1165 0.2122 0.4233 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1158(2) 0.3043(5) 0.3443(4) 0.0339(19) Uani 1 1 d . . . . .
H38 H 0.1149 0.3560 0.3752 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1165(2) 0.3274(5) 0.2760(4) 0.0278(17) Uani 1 1 d . . . . .
H39 H 0.1166 0.3935 0.2662 0.033 Uiso 1 1 calc R U . . .
C42 C 0.11695(19) 0.2679(4) 0.2183(4) 0.0236(16) Uani 1 1 d . . . . .
H40 H 0.1177 0.2995 0.1754 0.028 Uiso 1 1 calc R U . . .
C39 C -0.0021(2) -0.0717(5) 0.1376(4) 0.0321(18) Uani 1 1 d . . . . .
H41 H -0.0126 -0.0093 0.1316 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0275(2) -0.1424(6) 0.1436(4) 0.047(2) Uani 1 1 d . . . . .
H42 H -0.0524 -0.1207 0.1430 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2538(3) 0.1232(5) -0.0401(5) 0.067(3) Uani 1 1 d . . . . .
H43A H 0.2372 0.1699 -0.0743 0.100 Uiso 1 1 calc R U . . .
H43B H 0.2632 0.0764 -0.0677 0.100 Uiso 1 1 calc R U . . .
H43C H 0.2763 0.1555 -0.0044 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2089(2) 0.3247(5) 0.2329(4) 0.039(2) Uani 1 1 d . . . . .
H44 H 0.2144 0.2623 0.2205 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2160(2) 0.3473(6) 0.3058(4) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.2089(2) 0.4383(6) 0.3231(4) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.2143 0.4550 0.3733 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1901(2) 0.6081(5) 0.0331(5) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.1838 0.6743 0.0400 0.075 Uiso 1 1 calc R U . . .
H47B H 0.1825 0.5943 -0.0197 0.075 Uiso 1 1 calc R U . . .
H47C H 0.2184 0.5977 0.0569 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1938(2) -0.0972(6) 0.2504(4) 0.050(2) Uani 1 1 d . . . . .
H48A H 0.1894 -0.1659 0.2471 0.075 Uiso 1 1 calc R U . . .
H48B H 0.1885 -0.0724 0.2936 0.075 Uiso 1 1 calc R U . . .
H48C H 0.2210 -0.0836 0.2552 0.075 Uiso 1 1 calc R U . . .
N1 N 0.16866(17) 0.5452(3) 0.0663(3) 0.0259(14) Uani 1 1 d . . . . .
N2 N 0.16767(17) -0.0524(4) 0.1846(3) 0.0300(15) Uani 1 1 d . . . . .
O1 O 0.11391(13) 0.3717(3) 0.0350(2) 0.0229(11) Uani 1 1 d . . . . .
O2 O 0.11633(13) 0.4853(3) -0.0674(2) 0.0274(11) Uani 1 1 d . . . . .
O3 O 0.05462(12) 0.5201(3) -0.0173(2) 0.0236(10) Uani 1 1 d . . . . .
O4 O 0.10088(13) 0.6589(3) 0.0127(2) 0.0223(11) Uani 1 1 d . . . . .
O5 O 0.09472(13) 0.5279(3) 0.1848(2) 0.0311(11) Uani 1 1 d . . . . .
O6 O 0.09648(14) -0.1506(3) 0.1551(2) 0.0251(11) Uani 1 1 d . . . . .
O7 O 0.05460(12) -0.0026(3) 0.1296(2) 0.0223(10) Uani 1 1 d . . . . .
O8 O 0.09359(12) -0.0097(3) -0.0268(2) 0.0280(10) Uani 1 1 d . . . . .
O9 O 0.11801(12) 0.0150(3) 0.2548(2) 0.0222(10) Uani 1 1 d . . . . .
O10 O 0.11556(13) 0.1321(3) 0.1507(2) 0.0211(11) Uani 1 1 d . . . . .
W1 W 0.11435(2) 0.51555(2) 0.04050(2) 0.02080(8) Uani 1 1 d . . . . .
W2 W 0.11433(2) -0.01161(2) 0.14362(2) 0.02008(7) Uani 1 1 d . . . . .
C1S C 0.0090(8) 0.1519(10) 0.257(3) 0.060(9) Uani 0.5 1 d D . P A -1
H1S1 H -0.0096 0.0995 0.2394 0.090 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.0235 0.1446 0.3094 0.090 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.0275 0.1512 0.2296 0.090 Uiso 0.5 1 calc R U P A -1
C2S C -0.0122(5) 0.2418(11) 0.2435(16) 0.054(6) Uani 0.5 1 d D . P A -1
H2S1 H -0.0272 0.2480 0.1901 0.064 Uiso 0.5 1 calc R U P A -1
H2S2 H -0.0312 0.2415 0.2700 0.064 Uiso 0.5 1 calc R U P A -1
O1S O 0.0124(3) 0.3190(7) 0.2662(8) 0.052(4) Uani 0.5 1 d D . P A -1
C3S C -0.0047(10) 0.4084(11) 0.249(2) 0.076(8) Uani 0.5 1 d D . P A -1
H3S1 H -0.0249 0.4162 0.2723 0.091 Uiso 0.5 1 calc R U P A -1
H3S2 H -0.0179 0.4132 0.1948 0.091 Uiso 0.5 1 calc R U P A -1
C4S C 0.0240(5) 0.4835(10) 0.2736(8) 0.050(5) Uani 0.5 1 d D . P A -1
H4S1 H 0.0109 0.5451 0.2608 0.075 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.0437 0.4769 0.2495 0.075 Uiso 0.5 1 calc R U P A -1
H4S3 H 0.0370 0.4793 0.3272 0.075 Uiso 0.5 1 calc R U P A -1


_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
C11 C10 1.386(9) . ?
C11 C12 1.383(9) . ?
C13 C14 1.387(10) . ?
C13 C12 1.377(10) . ?
C14 C15 1.380(9) . ?
C15 C16 1.402(8) . ?
C16 C10 1.446(9) . ?
C16 O4 1.291(7) . ?
C10 O3 1.319(7) . ?
C21 C22 1.391(9) . ?
C21 C20 1.389(9) . ?
C22 C23 1.403(9) . ?
C23 C17 1.455(8) . ?
C23 O2 1.283(7) . ?
C17 C18 1.394(8) . ?
C17 O1 1.321(7) . ?
C18 C19 1.378(9) . ?
C8 C5 1.525(10) . ?
C24 O5 1.178(7) . ?
C24 W1 1.928(7) . ?
C37 C36 1.384(11) . ?
C37 C38 1.394(10) . ?
C36 C35 1.371(10) . ?
C35 C34 1.410(8) . ?
C34 C40 1.446(9) . ?
C34 O6 1.301(7) . ?
C40 C39 1.402(9) . ?
C40 O7 1.299(7) . ?
C48 O8 1.195(7) . ?
C48 W2 1.918(6) . ?
C47 C41 1.439(8) . ?
C47 C46 1.414(9) . ?
C47 O9 1.291(7) . ?
C41 C42 1.370(8) . ?
C41 O10 1.336(7) . ?
C1 C2 1.478(9) . ?
C1 N1 1.384(8) . ?
C1 W1 2.243(7) . ?
C2 C3 1.399(9) . ?
C2 C7 1.405(9) . ?
C3 C4 1.391(10) . ?
C7 C6 1.403(9) . ?
C19 C20 1.371(9) . ?
C31 C26 1.392(9) . ?
C31 C30 1.375(9) . ?
C26 C27 1.385(8) . ?
C26 C25 1.483(8) . ?
C27 C28 1.391(9) . ?
C28 C29 1.396(9) . ?
C29 C30 1.384(10) . ?
C29 C32 1.538(10) . ?
C25 N2 1.386(8) . ?
C25 W2 2.250(6) . ?
C46 C45 1.372(8) . ?
C45 C44 1.394(9) . ?
C44 C43 1.367(9) . ?
C43 C42 1.399(9) . ?
C39 C38 1.389(9) . ?
C6 C5 1.378(10) . ?
C5 C4 1.371(11) . ?
C9 N1 1.464(8) . ?
C33 N2 1.443(9) . ?
N1 W1 1.905(6) . ?
N2 W2 1.910(6) . ?
O1 W1 2.030(4) . ?
O2 W1 2.152(4) . ?
O3 W1 2.070(4) . ?
O4 W1 2.104(4) . ?
O6 W2 2.098(4) . ?
O7 W2 2.093(4) . ?
O9 W2 2.137(4) . ?
O10 W2 2.030(4) . ?
C1S C2S 1.458(19) . ?
C2S O1S 1.381(15) . ?
O1S C3S 1.394(18) . ?
C3S C4S 1.45(2) . ?

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
C12 C11 C10 129.8(7) . . ?
C12 C13 C14 127.0(7) . . ?
C15 C14 C13 129.6(7) . . ?
C14 C15 C16 130.6(7) . . ?
C15 C16 C10 125.4(7) . . ?
O4 C16 C15 119.6(6) . . ?
O4 C16 C10 115.0(6) . . ?
C11 C10 C16 127.6(6) . . ?
O3 C10 C11 119.3(6) . . ?
O3 C10 C16 113.2(6) . . ?
C20 C21 C22 128.8(7) . . ?
C21 C22 C23 130.3(7) . . ?
C22 C23 C17 125.7(6) . . ?
O2 C23 C22 118.8(6) . . ?
O2 C23 C17 115.4(6) . . ?
C18 C17 C23 127.1(6) . . ?
O1 C17 C23 115.3(5) . . ?
O1 C17 C18 117.7(6) . . ?
C19 C18 C17 130.2(6) . . ?
O5 C24 W1 179.0(6) . . ?
C36 C37 C38 127.0(7) . . ?
C35 C36 C37 130.1(7) . . ?
C36 C35 C34 129.9(7) . . ?
C35 C34 C40 126.7(7) . . ?
O6 C34 C35 118.7(6) . . ?
O6 C34 C40 114.6(6) . . ?
C39 C40 C34 126.6(6) . . ?
O7 C40 C34 114.5(6) . . ?
O7 C40 C39 118.9(6) . . ?
O8 C48 W2 177.9(6) . . ?
C46 C47 C41 125.1(6) . . ?
O9 C47 C41 116.7(6) . . ?
O9 C47 C46 118.2(6) . . ?
C42 C41 C47 128.2(6) . . ?
O10 C41 C47 114.8(5) . . ?
O10 C41 C42 117.0(6) . . ?
C2 C1 W1 119.4(4) . . ?
N1 C1 C2 120.1(6) . . ?
N1 C1 W1 57.7(3) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C7 117.8(7) . . ?
C7 C2 C1 122.0(6) . . ?
C13 C12 C11 129.8(7) . . ?
C4 C3 C2 120.9(8) . . ?
C6 C7 C2 119.8(7) . . ?
C20 C19 C18 129.4(6) . . ?
C19 C20 C21 128.2(7) . . ?
C30 C31 C26 121.0(7) . . ?
C31 C26 C25 121.9(6) . . ?
C27 C26 C31 118.3(6) . . ?
C27 C26 C25 119.8(6) . . ?
C26 C27 C28 120.9(6) . . ?
C27 C28 C29 120.3(6) . . ?
C28 C29 C32 119.2(7) . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 C32 122.3(7) . . ?
C31 C30 C29 121.0(7) . . ?
C26 C25 W2 123.6(4) . . ?
N2 C25 C26 119.7(6) . . ?
N2 C25 W2 57.7(3) . . ?
C45 C46 C47 130.8(6) . . ?
C46 C45 C44 128.8(7) . . ?
C43 C44 C45 127.8(7) . . ?
C44 C43 C42 129.3(7) . . ?
C41 C42 C43 129.7(6) . . ?
C38 C39 C40 129.6(7) . . ?
C39 C38 C37 129.7(8) . . ?
C5 C6 C7 121.5(7) . . ?
C6 C5 C8 120.3(8) . . ?
C4 C5 C8 121.0(8) . . ?
C4 C5 C6 118.6(7) . . ?
C5 C4 C3 121.3(8) . . ?
C1 N1 C9 124.3(6) . . ?
C1 N1 W1 84.4(4) . . ?
C9 N1 W1 132.5(5) . . ?
C25 N2 C33 126.5(6) . . ?
C25 N2 W2 84.5(4) . . ?
C33 N2 W2 139.6(5) . . ?
C17 O1 W1 117.7(4) . . ?
C23 O2 W1 115.0(4) . . ?
C10 O3 W1 118.2(4) . . ?
C16 O4 W1 117.1(4) . . ?
C34 O6 W2 118.2(4) . . ?
C40 O7 W2 118.4(4) . . ?
C47 O9 W2 114.5(4) . . ?
C41 O10 W2 117.5(4) . . ?
C24 W1 C1 68.6(3) . . ?
C24 W1 O1 96.3(2) . . ?
C24 W1 O2 167.0(2) . . ?
C24 W1 O3 88.0(2) . . ?
C24 W1 O4 93.7(2) . . ?
N1 W1 C24 106.5(2) . . ?
N1 W1 C1 37.9(2) . . ?
N1 W1 O1 102.8(2) . . ?
N1 W1 O2 85.5(2) . . ?
N1 W1 O3 158.64(19) . . ?
N1 W1 O4 89.13(19) . . ?
O1 W1 C1 106.6(2) . . ?
O1 W1 O2 75.78(16) . . ?
O1 W1 O3 90.84(17) . . ?
O1 W1 O4 161.54(18) . . ?
O2 W1 C1 123.2(2) . . ?
O3 W1 C1 151.8(2) . . ?
O3 W1 O2 81.97(16) . . ?
O3 W1 O4 74.01(17) . . ?
O4 W1 C1 91.4(2) . . ?
O4 W1 O2 91.42(16) . . ?
C48 W2 C25 69.4(3) . . ?
C48 W2 O6 97.7(2) . . ?
C48 W2 O7 89.6(2) . . ?
C48 W2 O9 166.0(2) . . ?
C48 W2 O10 93.8(2) . . ?
N2 W2 C48 106.6(3) . . ?
N2 W2 C25 37.8(2) . . ?
N2 W2 O6 88.9(2) . . ?
N2 W2 O7 158.13(19) . . ?
N2 W2 O9 86.0(2) . . ?
N2 W2 O10 106.1(2) . . ?
O6 W2 C25 87.3(2) . . ?
O6 W2 O9 88.41(16) . . ?
O7 W2 C25 150.0(2) . . ?
O7 W2 O6 74.15(16) . . ?
O7 W2 O9 79.92(15) . . ?
O9 W2 C25 123.7(2) . . ?
O10 W2 C25 114.7(2) . . ?
O10 W2 O6 157.64(18) . . ?
O10 W2 O7 86.92(16) . . ?
O10 W2 O9 76.43(16) . . ?
O1S C2S C1S 112.6(15) . . ?
C2S O1S C3S 116.7(18) . . ?
O1S C3S C4S 112(2) . . ?

_database_code_depnum_ccdc_archive 'CCDC 989126'
