#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/66/4306672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306672
loop_
_publ_author_name
'Kapil S. Lokare'
'Aaron L. Odom'
_publ_section_title
;
Carbonyl Olefination Using Readily Prepared Tungsten Metallacycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11191
_journal_page_last               11196
_journal_paper_doi               10.1021/ic8014964
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C54 H72 N2 O4 W'
_chemical_formula_sum            'C54 H72 N2 O4 W'
_chemical_formula_weight         996.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.976(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.642(4)
_cell_length_b                   18.226(5)
_cell_length_c                   21.063(6)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.96
_cell_measurement_theta_min      4.74
_cell_volume                     4748(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40046
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.8528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                5270
_reflns_number_total             6824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014964_si_002_2.cif
_cod_data_source_block           06008t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306672
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'
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 -0.429894(13) 0.187587(9) 0.855895(8) 0.01956(7) Uani 1 1 d . . .
N1 N -0.3851(2) 0.10053(17) 0.87911(15) 0.0224(8) Uani 1 1 d . . .
N2 N -0.4594(2) 0.17797(17) 0.75966(15) 0.0201(8) Uani 1 1 d . . .
O1 O -0.3377(2) 0.27330(14) 0.84877(13) 0.0280(7) Uani 1 1 d . . .
O2 O -0.4248(2) 0.22331(15) 0.94591(12) 0.0269(7) Uani 1 1 d . . .
O3 O 0.0847(2) 0.35086(19) 0.95896(16) 0.0539(10) Uani 1 1 d . . .
O4 O -0.6113(3) 0.44524(18) 1.06421(15) 0.0506(9) Uani 1 1 d . . .
C1A C -0.5932(3) 0.1870(2) 0.84872(18) 0.0247(9) Uani 1 1 d . . .
C1B C -0.5169(3) 0.2391(2) 0.72941(18) 0.0208(9) Uani 1 1 d . . .
C2A C -0.6414(3) 0.2421(2) 0.80847(19) 0.0254(10) Uani 1 1 d . . .
C2B C -0.5953(3) 0.2728(2) 0.75604(19) 0.0258(10) Uani 1 1 d . . .
C3B C -0.6429(3) 0.3434(2) 0.7238(2) 0.0367(12) Uani 1 1 d . . .
H3BA H -0.7191 0.3453 0.7250 0.044 Uiso 1 1 calc R . .
H3BB H -0.6371 0.3426 0.6786 0.044 Uiso 1 1 calc R . .
C3A C -0.7512(3) 0.2715(2) 0.8176(2) 0.0356(12) Uani 1 1 d . . .
H3AA H -0.7593 0.2606 0.8614 0.043 Uiso 1 1 calc R . .
H3AB H -0.7520 0.3244 0.8127 0.043 Uiso 1 1 calc R . .
C4A C -0.8478(3) 0.2393(3) 0.7696(2) 0.0455(13) Uani 1 1 d . . .
H4AA H -0.9138 0.2594 0.7793 0.055 Uiso 1 1 calc R . .
H4AB H -0.8439 0.2550 0.7262 0.055 Uiso 1 1 calc R . .
C4B C -0.5876(4) 0.4128(2) 0.7559(2) 0.0438(13) Uani 1 1 d . . .
H4BA H -0.6223 0.4552 0.7326 0.053 Uiso 1 1 calc R . .
H4BB H -0.5991 0.4156 0.7999 0.053 Uiso 1 1 calc R . .
C5A C -0.8550(3) 0.1563(3) 0.7703(2) 0.0421(13) Uani 1 1 d . . .
H5AA H -0.7977 0.1367 0.7510 0.051 Uiso 1 1 calc R . .
H5AB H -0.9232 0.1419 0.7428 0.051 Uiso 1 1 calc R . .
C5B C -0.4668(4) 0.4173(2) 0.7580(2) 0.0415(12) Uani 1 1 d . . .
H5BA H -0.4305 0.3810 0.7885 0.050 Uiso 1 1 calc R . .
H5BB H -0.4412 0.4653 0.7744 0.050 Uiso 1 1 calc R . .
C6B C -0.4340(4) 0.4052(2) 0.6923(2) 0.0398(12) Uani 1 1 d . . .
H6BA H -0.4948 0.4184 0.6580 0.048 Uiso 1 1 calc R . .
H6BB H -0.3753 0.4385 0.6896 0.048 Uiso 1 1 calc R . .
C6A C -0.8470(3) 0.1203(3) 0.8366(2) 0.0427(13) Uani 1 1 d . . .
H6AA H -0.8983 0.0801 0.8318 0.051 Uiso 1 1 calc R . .
H6AB H -0.8689 0.1559 0.8656 0.051 Uiso 1 1 calc R . .
C7B C -0.3987(3) 0.3278(2) 0.6793(2) 0.0316(11) Uani 1 1 d . . .
H7BA H -0.3418 0.3137 0.7157 0.038 Uiso 1 1 calc R . .
H7BB H -0.3666 0.3298 0.6413 0.038 Uiso 1 1 calc R . .
C7A C -0.7350(3) 0.0907(2) 0.8688(2) 0.0377(12) Uani 1 1 d . . .
H7AA H -0.7442 0.0581 0.9037 0.045 Uiso 1 1 calc R . .
H7AB H -0.7089 0.0610 0.8370 0.045 Uiso 1 1 calc R . .
C8B C -0.4835(3) 0.2660(2) 0.66838(18) 0.0270(10) Uani 1 1 d . . .
H8BA H -0.5474 0.2834 0.6383 0.032 Uiso 1 1 calc R . .
H8BB H -0.4548 0.2249 0.6481 0.032 Uiso 1 1 calc R . .
C8A C -0.6466(3) 0.1463(2) 0.8967(2) 0.0326(11) Uani 1 1 d . . .
H8AA H -0.6776 0.1824 0.9213 0.039 Uiso 1 1 calc R . .
H8AB H -0.5905 0.1206 0.9270 0.039 Uiso 1 1 calc R . .
C11 C -0.3288(3) 0.0372(2) 0.90731(18) 0.0221(10) Uani 1 1 d . . .
C12 C -0.2302(3) 0.0459(2) 0.95296(18) 0.0226(10) Uani 1 1 d . . .
C13 C -0.1782(3) -0.0172(2) 0.9802(2) 0.0311(11) Uani 1 1 d . . .
H13A H -0.1131 -0.0129 1.0100 0.037 Uiso 1 1 calc R . .
C14 C -0.2202(3) -0.0858(2) 0.9643(2) 0.0360(12) Uani 1 1 d . . .
H14A H -0.1839 -0.1272 0.9835 0.043 Uiso 1 1 calc R . .
C15 C -0.3161(3) -0.0934(2) 0.9198(2) 0.0329(11) Uani 1 1 d . . .
H15A H -0.3436 -0.1402 0.9095 0.040 Uiso 1 1 calc R . .
C16 C -0.3732(3) -0.0327(2) 0.8898(2) 0.0267(10) Uani 1 1 d . . .
C21 C -0.4344(3) 0.1188(2) 0.71848(18) 0.0220(9) Uani 1 1 d . . .
C22 C -0.3263(3) 0.1066(2) 0.71389(19) 0.0239(10) Uani 1 1 d . . .
C23 C -0.3047(3) 0.0492(2) 0.6746(2) 0.0335(11) Uani 1 1 d . . .
H23A H -0.2333 0.0391 0.6726 0.040 Uiso 1 1 calc R . .
C24 C -0.3858(4) 0.0075(2) 0.6390(2) 0.0380(12) Uani 1 1 d . . .
H24A H -0.3699 -0.0298 0.6124 0.046 Uiso 1 1 calc R . .
C25 C -0.4918(3) 0.0216(2) 0.6431(2) 0.0343(11) Uani 1 1 d . . .
H25A H -0.5468 -0.0066 0.6185 0.041 Uiso 1 1 calc R . .
C26 C -0.5183(3) 0.0761(2) 0.68248(19) 0.0257(10) Uani 1 1 d . . .
C100 C 0.1282(4) 0.3383(3) 1.0240(2) 0.0667(17) Uani 1 1 d . . .
H10A H 0.2034 0.3513 1.0333 0.100 Uiso 1 1 calc R . .
H10B H 0.1206 0.2873 1.0337 0.100 Uiso 1 1 calc R . .
H10C H 0.0906 0.3675 1.0502 0.100 Uiso 1 1 calc R . .
C101 C -0.2358(3) 0.2968(2) 0.87854(19) 0.0265(10) Uani 1 1 d . . .
C102 C -0.2059(3) 0.3090(2) 0.9450(2) 0.0325(11) Uani 1 1 d . . .
H10D H -0.2569 0.3044 0.9708 0.039 Uiso 1 1 calc R . .
C103 C -0.1001(3) 0.3279(2) 0.9730(2) 0.0362(12) Uani 1 1 d . . .
H10E H -0.0811 0.3361 1.0175 0.043 Uiso 1 1 calc R . .
C104 C -0.0230(3) 0.3346(2) 0.9357(2) 0.0348(12) Uani 1 1 d . . .
C105 C -0.0534(3) 0.3257(2) 0.8696(2) 0.0373(12) Uani 1 1 d . . .
H10F H -0.0025 0.3315 0.8439 0.045 Uiso 1 1 calc R . .
C106 C -0.1581(3) 0.3085(2) 0.8413(2) 0.0354(11) Uani 1 1 d . . .
H10G H -0.1777 0.3045 0.7964 0.043 Uiso 1 1 calc R . .
C121 C -0.1866(3) 0.1206(2) 0.97502(19) 0.0292(11) Uani 1 1 d . . .
H12A H -0.2173 0.1560 0.9412 0.035 Uiso 1 1 calc R . .
C122 C -0.0633(3) 0.1262(2) 0.9865(2) 0.0425(13) Uani 1 1 d . . .
H12B H -0.0399 0.1135 0.9473 0.064 Uiso 1 1 calc R . .
H12C H -0.0313 0.0930 1.0205 0.064 Uiso 1 1 calc R . .
H12D H -0.0413 0.1755 0.9988 0.064 Uiso 1 1 calc R . .
C123 C -0.2261(3) 0.1414(3) 1.0370(2) 0.0401(12) Uani 1 1 d . . .
H12E H -0.3035 0.1383 1.0289 0.060 Uiso 1 1 calc R . .
H12F H -0.2038 0.1906 1.0495 0.060 Uiso 1 1 calc R . .
H12G H -0.1955 0.1082 1.0713 0.060 Uiso 1 1 calc R . .
C161 C -0.4776(3) -0.0437(2) 0.8422(2) 0.0350(11) Uani 1 1 d . . .
H16A H -0.5013 0.0042 0.8234 0.042 Uiso 1 1 calc R . .
C162 C -0.5640(4) -0.0720(3) 0.8766(3) 0.0631(16) Uani 1 1 d . . .
H16B H -0.5731 -0.0379 0.9098 0.095 Uiso 1 1 calc R . .
H16C H -0.5424 -0.1188 0.8959 0.095 Uiso 1 1 calc R . .
H16D H -0.6311 -0.0771 0.8458 0.095 Uiso 1 1 calc R . .
C163 C -0.4621(4) -0.0944(3) 0.7869(2) 0.0623(16) Uani 1 1 d . . .
H16E H -0.4081 -0.0742 0.7660 0.094 Uiso 1 1 calc R . .
H16F H -0.5292 -0.0988 0.7559 0.094 Uiso 1 1 calc R . .
H16G H -0.4394 -0.1419 0.8041 0.094 Uiso 1 1 calc R . .
C200 C -0.6754(4) 0.5007(3) 1.0270(3) 0.0594(15) Uani 1 1 d . . .
H20A H -0.7026 0.5334 1.0556 0.089 Uiso 1 1 calc R . .
H20B H -0.7348 0.4784 0.9976 0.089 Uiso 1 1 calc R . .
H20C H -0.6319 0.5278 1.0028 0.089 Uiso 1 1 calc R . .
C201 C -0.4686(3) 0.2803(2) 0.97195(19) 0.0247(10) Uani 1 1 d . . .
C202 C -0.4661(3) 0.2802(2) 1.0382(2) 0.0325(11) Uani 1 1 d . . .
H20D H -0.4323 0.2418 1.0636 0.039 Uiso 1 1 calc R . .
C203 C -0.5126(4) 0.3360(3) 1.0669(2) 0.0414(13) Uani 1 1 d . . .
H20E H -0.5084 0.3354 1.1115 0.050 Uiso 1 1 calc R . .
C204 C -0.5655(3) 0.3930(2) 1.0300(2) 0.0345(11) Uani 1 1 d . . .
C205 C -0.5682(3) 0.3949(2) 0.9650(2) 0.0373(12) Uani 1 1 d . . .
H20F H -0.6029 0.4332 0.9399 0.045 Uiso 1 1 calc R . .
C206 C -0.5188(3) 0.3393(2) 0.9362(2) 0.0332(11) Uani 1 1 d . . .
H20G H -0.5195 0.3417 0.8920 0.040 Uiso 1 1 calc R . .
C221 C -0.2337(3) 0.1550(2) 0.74715(19) 0.0259(10) Uani 1 1 d . . .
H22A H -0.2642 0.1947 0.7692 0.031 Uiso 1 1 calc R . .
C222 C -0.1527(3) 0.1133(2) 0.7980(2) 0.0364(12) Uani 1 1 d . . .
H22B H -0.1895 0.0917 0.8290 0.055 Uiso 1 1 calc R . .
H22C H -0.0982 0.1465 0.8199 0.055 Uiso 1 1 calc R . .
H22D H -0.1195 0.0754 0.7773 0.055 Uiso 1 1 calc R . .
C223 C -0.1767(3) 0.1900(2) 0.6972(2) 0.0357(11) Uani 1 1 d . . .
H22E H -0.2287 0.2158 0.6652 0.054 Uiso 1 1 calc R . .
H22F H -0.1431 0.1523 0.6763 0.054 Uiso 1 1 calc R . .
H22G H -0.1226 0.2237 0.7186 0.054 Uiso 1 1 calc R . .
C261 C -0.6368(3) 0.0881(2) 0.6856(2) 0.0290(11) Uani 1 1 d . . .
H26A H -0.6386 0.1181 0.7241 0.035 Uiso 1 1 calc R . .
C262 C -0.6969(3) 0.0172(2) 0.6917(2) 0.0408(12) Uani 1 1 d . . .
H26B H -0.6608 -0.0090 0.7296 0.061 Uiso 1 1 calc R . .
H26C H -0.6984 -0.0125 0.6539 0.061 Uiso 1 1 calc R . .
H26D H -0.7696 0.0282 0.6956 0.061 Uiso 1 1 calc R . .
C263 C -0.6974(3) 0.1304(3) 0.6257(2) 0.0420(12) Uani 1 1 d . . .
H26E H -0.7709 0.1382 0.6295 0.063 Uiso 1 1 calc R . .
H26F H -0.6962 0.1024 0.5873 0.063 Uiso 1 1 calc R . .
H26G H -0.6628 0.1768 0.6231 0.063 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 O1 125.94(13) . . ?
N1 W N2 100.91(13) . . ?
O1 W N2 88.92(11) . . ?
N1 W O2 94.99(13) . . ?
O1 W O2 84.87(11) . . ?
N2 W O2 163.62(12) . . ?
N1 W C1A 106.52(16) . . ?
O1 W C1A 127.12(14) . . ?
N2 W C1A 87.19(13) . . ?
O2 W C1A 84.53(13) . . ?
C11 N1 W 167.2(3) . . ?
C1B N2 C21 118.1(3) . . ?
C1B N2 W 111.2(2) . . ?
C21 N2 W 130.7(2) . . ?
C101 O1 W 136.3(2) . . ?
C201 O2 W 134.8(2) . . ?
C104 O3 C100 118.3(4) . . ?
C204 O4 C200 116.9(4) . . ?
C2A C1A C8A 124.5(4) . . ?
C2A C1A W 110.8(3) . . ?
C8A C1A W 122.4(3) . . ?
C2B C1B N2 121.0(3) . . ?
C2B C1B C8B 123.4(4) . . ?
N2 C1B C8B 115.6(3) . . ?
C1A C2A C2B 123.5(4) . . ?
C1A C2A C3A 118.3(4) . . ?
C2B C2A C3A 118.2(4) . . ?
C1B C2B C2A 124.6(4) . . ?
C1B C2B C3B 116.6(4) . . ?
C2A C2B C3B 118.6(4) . . ?
C2B C3B C4B 113.6(4) . . ?
C4A C3A C2A 113.7(4) . . ?
C5A C4A C3A 114.7(4) . . ?
C5B C4B C3B 114.9(4) . . ?
C4A C5A C6A 116.4(4) . . ?
C4B C5B C6B 115.0(4) . . ?
C7B C6B C5B 116.0(4) . . ?
C5A C6A C7A 115.8(4) . . ?
C6B C7B C8B 118.9(4) . . ?
C8A C7A C6A 118.0(4) . . ?
C1B C8B C7B 114.7(3) . . ?
C1A C8A C7A 117.2(3) . . ?
C16 C11 C12 121.6(4) . . ?
C16 C11 N1 119.2(3) . . ?
C12 C11 N1 119.2(3) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 C121 120.7(4) . . ?
C11 C12 C121 121.6(3) . . ?
C14 C13 C12 121.9(4) . . ?
C13 C14 C15 119.9(4) . . ?
C14 C15 C16 121.9(4) . . ?
C15 C16 C11 117.1(4) . . ?
C15 C16 C161 119.9(4) . . ?
C11 C16 C161 122.9(4) . . ?
C26 C21 C22 120.7(4) . . ?
C26 C21 N2 119.8(3) . . ?
C22 C21 N2 119.4(3) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C221 118.9(3) . . ?
C21 C22 C221 122.9(4) . . ?
C24 C23 C22 121.6(4) . . ?
C23 C24 C25 119.2(4) . . ?
C26 C25 C24 121.9(4) . . ?
C25 C26 C21 118.3(4) . . ?
C25 C26 C261 119.4(4) . . ?
C21 C26 C261 122.3(4) . . ?
O1 C101 C102 122.8(4) . . ?
O1 C101 C106 119.5(4) . . ?
C102 C101 C106 117.8(4) . . ?
C103 C102 C101 120.3(4) . . ?
C104 C103 C102 120.8(4) . . ?
C105 C104 C103 119.0(4) . . ?
C105 C104 O3 115.6(4) . . ?
C103 C104 O3 125.5(4) . . ?
C106 C105 C104 120.6(4) . . ?
C105 C106 C101 121.3(4) . . ?
C12 C121 C122 113.9(3) . . ?
C12 C121 C123 108.8(3) . . ?
C122 C121 C123 110.4(3) . . ?
C16 C161 C162 110.4(4) . . ?
C16 C161 C163 110.8(4) . . ?
C162 C161 C163 112.1(4) . . ?
O2 C201 C202 118.9(4) . . ?
O2 C201 C206 123.8(4) . . ?
C202 C201 C206 117.2(4) . . ?
C203 C202 C201 121.2(4) . . ?
C202 C203 C204 120.6(4) . . ?
C205 C204 C203 119.4(4) . . ?
C205 C204 O4 125.2(4) . . ?
C203 C204 O4 115.3(4) . . ?
C204 C205 C206 120.0(4) . . ?
C201 C206 C205 121.5(4) . . ?
C22 C221 C222 112.1(3) . . ?
C22 C221 C223 110.6(3) . . ?
C222 C221 C223 110.3(3) . . ?
C262 C261 C26 113.2(3) . . ?
C262 C261 C263 108.8(3) . . ?
C26 C261 C263 111.2(3) . . ?
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 1.721(3) . ?
W O1 1.973(3) . ?
W N2 1.991(3) . ?
W O2 1.993(3) . ?
W C1A 2.039(4) . ?
N1 C11 1.420(5) . ?
N2 C1B 1.408(5) . ?
N2 C21 1.459(5) . ?
O1 C101 1.379(5) . ?
O2 C201 1.346(5) . ?
O3 C104 1.381(5) . ?
O3 C100 1.386(5) . ?
O4 C204 1.390(5) . ?
O4 C200 1.425(5) . ?
C1A C2A 1.373(5) . ?
C1A C8A 1.519(5) . ?
C1B C2B 1.381(5) . ?
C1B C8B 1.515(5) . ?
C2A C2B 1.463(5) . ?
C2A C3A 1.537(5) . ?
C2B C3B 1.518(5) . ?
C3B C4B 1.534(6) . ?
C3A C4A 1.531(6) . ?
C4A C5A 1.516(6) . ?
C4B C5B 1.521(6) . ?
C5A C6A 1.526(6) . ?
C5B C6B 1.541(6) . ?
C6B C7B 1.521(5) . ?
C6A C7A 1.536(6) . ?
C7B C8B 1.539(5) . ?
C7A C8A 1.533(6) . ?
C11 C16 1.411(5) . ?
C11 C12 1.417(5) . ?
C12 C13 1.388(5) . ?
C12 C121 1.506(5) . ?
C13 C14 1.372(6) . ?
C14 C15 1.377(6) . ?
C15 C16 1.398(5) . ?
C16 C161 1.496(6) . ?
C21 C26 1.404(5) . ?
C21 C22 1.408(5) . ?
C22 C23 1.394(5) . ?
C22 C221 1.516(5) . ?
C23 C24 1.369(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.380(5) . ?
C26 C261 1.529(5) . ?
C101 C102 1.389(5) . ?
C101 C106 1.395(6) . ?
C102 C103 1.388(6) . ?
C103 C104 1.378(6) . ?
C104 C105 1.375(6) . ?
C105 C106 1.371(6) . ?
C121 C122 1.531(5) . ?
C121 C123 1.539(5) . ?
C161 C162 1.520(6) . ?
C161 C163 1.532(6) . ?
C201 C202 1.389(5) . ?
C201 C206 1.389(6) . ?
C202 C203 1.376(6) . ?
C203 C204 1.384(6) . ?
C204 C205 1.363(6) . ?
C205 C206 1.394(6) . ?
C221 C222 1.523(5) . ?
C221 C223 1.533(5) . ?
C261 C262 1.520(5) . ?
C261 C263 1.539(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W N1 C11 33.8(13) . . . . ?
N2 W N1 C11 130.5(12) . . . . ?
O2 W N1 C11 -53.5(12) . . . . ?
C1A W N1 C11 -139.2(12) . . . . ?
N1 W N2 C1B 168.7(2) . . . . ?
O1 W N2 C1B -64.8(2) . . . . ?
O2 W N2 C1B 2.8(5) . . . . ?
C1A W N2 C1B 62.4(3) . . . . ?
N1 W N2 C21 -9.2(3) . . . . ?
O1 W N2 C21 117.3(3) . . . . ?
O2 W N2 C21 -175.1(3) . . . . ?
C1A W N2 C21 -115.5(3) . . . . ?
N1 W O1 C101 -29.4(4) . . . . ?
N2 W O1 C101 -132.2(4) . . . . ?
O2 W O1 C101 63.0(4) . . . . ?
C1A W O1 C101 142.2(3) . . . . ?
N1 W O2 C201 -162.2(3) . . . . ?
O1 W O2 C201 72.1(3) . . . . ?
N2 W O2 C201 4.0(6) . . . . ?
C1A W O2 C201 -56.0(4) . . . . ?
N1 W C1A C2A -157.3(3) . . . . ?
O1 W C1A C2A 29.8(4) . . . . ?
N2 W C1A C2A -56.7(3) . . . . ?
O2 W C1A C2A 109.1(3) . . . . ?
N1 W C1A C8A 39.3(4) . . . . ?
O1 W C1A C8A -133.6(3) . . . . ?
N2 W C1A C8A 139.8(3) . . . . ?
O2 W C1A C8A -54.3(3) . . . . ?
C21 N2 C1B C2B 141.4(4) . . . . ?
W N2 C1B C2B -36.8(4) . . . . ?
C21 N2 C1B C8B -40.9(5) . . . . ?
W N2 C1B C8B 140.9(3) . . . . ?
C8A C1A C2A C2B -170.4(4) . . . . ?
W C1A C2A C2B 26.6(5) . . . . ?
C8A C1A C2A C3A 7.7(6) . . . . ?
W C1A C2A C3A -155.3(3) . . . . ?
N2 C1B C2B C2A -12.6(6) . . . . ?
C8B C1B C2B C2A 169.9(4) . . . . ?
N2 C1B C2B C3B 173.1(3) . . . . ?
C8B C1B C2B C3B -4.4(6) . . . . ?
C1A C2A C2B C1B 18.2(6) . . . . ?
C3A C2A C2B C1B -159.9(4) . . . . ?
C1A C2A C2B C3B -167.6(4) . . . . ?
C3A C2A C2B C3B 14.3(6) . . . . ?
C1B C2B C3B C4B -94.7(5) . . . . ?
C2A C2B C3B C4B 90.6(5) . . . . ?
C1A C2A C3A C4A -99.1(5) . . . . ?
C2B C2A C3A C4A 79.1(5) . . . . ?
C2A C3A C4A C5A 56.7(5) . . . . ?
C2B C3B C4B C5B 58.2(5) . . . . ?
C3A C4A C5A C6A 50.6(5) . . . . ?
C3B C4B C5B C6B 51.8(5) . . . . ?
C4B C5B C6B C7B -96.4(5) . . . . ?
C4A C5A C6A C7A -97.8(5) . . . . ?
C5B C6B C7B C8B 69.0(5) . . . . ?
C5A C6A C7A C8A 72.9(5) . . . . ?
C2B C1B C8B C7B 83.9(5) . . . . ?
N2 C1B C8B C7B -93.7(4) . . . . ?
C6B C7B C8B C1B -75.5(5) . . . . ?
C2A C1A C8A C7A 73.6(6) . . . . ?
W C1A C8A C7A -125.3(3) . . . . ?
C6A C7A C8A C1A -76.4(5) . . . . ?
W N1 C11 C16 178.3(10) . . . . ?
W N1 C11 C12 -1.0(14) . . . . ?
C16 C11 C12 C13 -0.1(6) . . . . ?
N1 C11 C12 C13 179.1(3) . . . . ?
C16 C11 C12 C121 -175.9(4) . . . . ?
N1 C11 C12 C121 3.3(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C121 C12 C13 C14 175.4(4) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
C14 C15 C16 C161 -179.4(4) . . . . ?
C12 C11 C16 C15 0.6(6) . . . . ?
N1 C11 C16 C15 -178.7(3) . . . . ?
C12 C11 C16 C161 179.4(4) . . . . ?
N1 C11 C16 C161 0.2(6) . . . . ?
C1B N2 C21 C26 -66.8(5) . . . . ?
W N2 C21 C26 110.9(4) . . . . ?
C1B N2 C21 C22 111.4(4) . . . . ?
W N2 C21 C22 -70.9(4) . . . . ?
C26 C21 C22 C23 -2.4(6) . . . . ?
N2 C21 C22 C23 179.4(3) . . . . ?
C26 C21 C22 C221 174.7(4) . . . . ?
N2 C21 C22 C221 -3.5(6) . . . . ?
C21 C22 C23 C24 2.8(6) . . . . ?
C221 C22 C23 C24 -174.4(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C24 C25 C26 C21 0.9(6) . . . . ?
C24 C25 C26 C261 -179.1(4) . . . . ?
C22 C21 C26 C25 0.6(6) . . . . ?
N2 C21 C26 C25 178.8(4) . . . . ?
C22 C21 C26 C261 -179.4(4) . . . . ?
N2 C21 C26 C261 -1.3(6) . . . . ?
W O1 C101 C102 -59.0(5) . . . . ?
W O1 C101 C106 120.3(4) . . . . ?
O1 C101 C102 C103 175.7(4) . . . . ?
C106 C101 C102 C103 -3.6(6) . . . . ?
C101 C102 C103 C104 -0.3(7) . . . . ?
C102 C103 C104 C105 3.1(7) . . . . ?
C102 C103 C104 O3 -177.9(4) . . . . ?
C100 O3 C104 C105 -160.3(4) . . . . ?
C100 O3 C104 C103 20.6(7) . . . . ?
C103 C104 C105 C106 -1.8(7) . . . . ?
O3 C104 C105 C106 179.1(4) . . . . ?
C104 C105 C106 C101 -2.3(7) . . . . ?
O1 C101 C106 C105 -174.3(4) . . . . ?
C102 C101 C106 C105 5.0(6) . . . . ?
C13 C12 C121 C122 40.8(5) . . . . ?
C11 C12 C121 C122 -143.6(4) . . . . ?
C13 C12 C121 C123 -82.8(4) . . . . ?
C11 C12 C121 C123 92.8(4) . . . . ?
C15 C16 C161 C162 68.1(5) . . . . ?
C11 C16 C161 C162 -110.7(5) . . . . ?
C15 C16 C161 C163 -56.7(5) . . . . ?
C11 C16 C161 C163 124.5(4) . . . . ?
W O2 C201 C202 166.6(3) . . . . ?
W O2 C201 C206 -12.0(6) . . . . ?
O2 C201 C202 C203 -178.0(4) . . . . ?
C206 C201 C202 C203 0.7(6) . . . . ?
C201 C202 C203 C204 1.5(7) . . . . ?
C202 C203 C204 C205 -2.3(7) . . . . ?
C202 C203 C204 O4 178.6(4) . . . . ?
C200 O4 C204 C205 6.9(6) . . . . ?
C200 O4 C204 C203 -174.0(4) . . . . ?
C203 C204 C205 C206 0.7(7) . . . . ?
O4 C204 C205 C206 179.7(4) . . . . ?
O2 C201 C206 C205 176.4(4) . . . . ?
C202 C201 C206 C205 -2.3(6) . . . . ?
C204 C205 C206 C201 1.6(7) . . . . ?
C23 C22 C221 C222 -66.4(5) . . . . ?
C21 C22 C221 C222 116.5(4) . . . . ?
C23 C22 C221 C223 57.2(5) . . . . ?
C21 C22 C221 C223 -119.9(4) . . . . ?
C25 C26 C261 C262 44.8(5) . . . . ?
C21 C26 C261 C262 -135.2(4) . . . . ?
C25 C26 C261 C263 -78.0(5) . . . . ?
C21 C26 C261 C263 102.0(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660828
