#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306674.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_4306674
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         'C52 H57 F10 N2 O2 W'
_chemical_formula_sum            'C52 H57 F10 N2 O2 W'
_chemical_formula_weight         1115.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.980(4)
_cell_angle_beta                 90.787(4)
_cell_angle_gamma                110.872(4)
_cell_formula_units_Z            2
_cell_length_a                   11.527(3)
_cell_length_b                   13.555(3)
_cell_length_c                   16.502(4)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.4
_cell_measurement_theta_min      6.11
_cell_volume                     2401.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20769
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00075(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+2.5479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                6382
_reflns_number_total             6893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014964_si_002_4.cif
_cod_data_source_block           06001
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        2401.5(10)
_cod_database_code               4306674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.516144(13) -0.240554(11) 0.746028(8) 0.01618(7) Uani 1 1 d . . .
N1 N 0.5394(2) -0.3539(2) 0.77188(17) 0.0184(6) Uani 1 1 d . . .
N2 N 0.3442(3) -0.2626(2) 0.78328(16) 0.0171(6) Uani 1 1 d . . .
O1 O 0.6892(2) -0.16493(18) 0.70324(15) 0.0249(6) Uani 1 1 d . . .
O2 O 0.5700(2) -0.10200(18) 0.81663(15) 0.0250(6) Uani 1 1 d . . .
F1 F 0.6373(2) 0.05682(18) 0.71126(13) 0.0391(6) Uani 1 1 d . . .
F2 F 0.8546(2) 0.22071(18) 0.73352(16) 0.0556(7) Uani 1 1 d . . .
F3 F 1.0130(2) 0.2328(2) 0.86055(17) 0.0636(8) Uani 1 1 d . . .
F4 F 0.9471(2) 0.0793(2) 0.96772(15) 0.0534(7) Uani 1 1 d . . .
F5 F 0.7272(2) -0.08169(16) 0.94846(13) 0.0357(5) Uani 1 1 d . . .
F6 F 0.7543(2) -0.00483(18) 0.60021(17) 0.0512(7) Uani 1 1 d . . .
F7 F 0.8752(2) -0.01529(19) 0.46488(15) 0.0471(6) Uani 1 1 d . . .
F8 F 0.9388(2) -0.18770(19) 0.42482(13) 0.0440(6) Uani 1 1 d . . .
F9 F 0.8719(2) -0.35095(17) 0.52232(13) 0.0389(6) Uani 1 1 d . . .
F10 F 0.7473(2) -0.34376(16) 0.65664(13) 0.0324(5) Uani 1 1 d . . .
C1A C 0.4457(3) -0.2699(3) 0.6328(2) 0.0190(8) Uani 1 1 d . . .
C1B C 0.2971(3) -0.1917(3) 0.7549(2) 0.0198(8) Uani 1 1 d . . .
C2B C 0.3371(3) -0.1467(3) 0.6809(2) 0.0217(8) Uani 1 1 d . . .
C2A C 0.4006(3) -0.1885(3) 0.6202(2) 0.0209(8) Uani 1 1 d . . .
C3A C 0.4186(4) -0.1417(3) 0.5380(2) 0.0354(10) Uani 1 1 d . . .
H3AA H 0.4921 -0.0879 0.5269 0.042 Uiso 1 1 calc R . .
C3B C 0.2886(4) -0.0608(3) 0.6583(2) 0.0279(9) Uani 1 1 d . . .
H3BA H 0.2072 -0.0757 0.6806 0.033 Uiso 1 1 calc R . .
H3BB H 0.2778 -0.0656 0.5996 0.033 Uiso 1 1 calc R . .
C4B C 0.3699(4) 0.0535(3) 0.6869(2) 0.0356(10) Uani 1 1 d . . .
H4BA H 0.3282 0.1002 0.6707 0.043 Uiso 1 1 calc R . .
H4BB H 0.4475 0.0719 0.6591 0.043 Uiso 1 1 calc R . .
C4A C 0.3119(5) -0.1863(4) 0.4747(3) 0.0498(13) Uani 1 1 d . . .
H4AA H 0.3247 -0.1374 0.4326 0.060 Uiso 1 1 calc R . .
H4AB H 0.2352 -0.1908 0.5004 0.060 Uiso 1 1 calc R . .
C5B C 0.3995(4) 0.0739(3) 0.7785(3) 0.0379(10) Uani 1 1 d . . .
H5BA H 0.4522 0.0353 0.7933 0.045 Uiso 1 1 calc R . .
H5BB H 0.4466 0.1487 0.7907 0.045 Uiso 1 1 calc R . .
C5A C 0.2972(5) -0.2949(4) 0.4351(3) 0.0654(15) Uani 1 1 d . . .
H5AA H 0.2402 -0.3106 0.3882 0.078 Uiso 1 1 calc R . .
H5AB H 0.3770 -0.2931 0.4159 0.078 Uiso 1 1 calc R . .
C6B C 0.2864(4) 0.0424(3) 0.8317(3) 0.0384(10) Uani 1 1 d . . .
H6BA H 0.2146 0.0411 0.7996 0.046 Uiso 1 1 calc R . .
H6BB H 0.3006 0.0964 0.8763 0.046 Uiso 1 1 calc R . .
C6A C 0.2512(5) -0.3801(4) 0.4894(3) 0.0649(16) Uani 1 1 d . . .
H6AA H 0.1855 -0.4387 0.4605 0.078 Uiso 1 1 calc R . .
H6AB H 0.2147 -0.3549 0.5352 0.078 Uiso 1 1 calc R . .
C7A C 0.3500(4) -0.4232(3) 0.5231(2) 0.0314(9) Uani 1 1 d . . .
H7AA H 0.3109 -0.4736 0.5624 0.038 Uiso 1 1 calc R . .
H7AB H 0.3740 -0.4614 0.4785 0.038 Uiso 1 1 calc R . .
C7B C 0.2565(4) -0.0649(3) 0.8666(2) 0.0347(10) Uani 1 1 d . . .
H7BA H 0.1972 -0.0702 0.9087 0.042 Uiso 1 1 calc R . .
H7BB H 0.3320 -0.0661 0.8925 0.042 Uiso 1 1 calc R . .
C8A C 0.4687(3) -0.3391(3) 0.5638(2) 0.0251(9) Uani 1 1 d . . .
H8AA H 0.5211 -0.3749 0.5843 0.030 Uiso 1 1 calc R . .
H8AB H 0.5139 -0.2942 0.5228 0.030 Uiso 1 1 calc R . .
C8B C 0.2039(3) -0.1639(3) 0.8067(2) 0.0261(9) Uani 1 1 d . . .
H8BA H 0.1613 -0.2239 0.8376 0.031 Uiso 1 1 calc R . .
H8BB H 0.1423 -0.1540 0.7708 0.031 Uiso 1 1 calc R . .
C11 C 0.5904(3) -0.4304(3) 0.7905(2) 0.0189(8) Uani 1 1 d . . .
C12 C 0.7049(3) -0.3981(3) 0.8345(2) 0.0214(8) Uani 1 1 d . . .
C13 C 0.7634(4) -0.4718(3) 0.8388(2) 0.0268(9) Uani 1 1 d . . .
H13A H 0.8404 -0.4520 0.8661 0.032 Uiso 1 1 calc R . .
C14 C 0.7088(4) -0.5741(3) 0.8028(2) 0.0308(10) Uani 1 1 d . . .
H14A H 0.7511 -0.6210 0.8037 0.037 Uiso 1 1 calc R . .
C15 C 0.5932(4) -0.6061(3) 0.7663(2) 0.0274(9) Uani 1 1 d . . .
H15A H 0.5556 -0.6761 0.7454 0.033 Uiso 1 1 calc R . .
C16 C 0.5298(3) -0.5363(3) 0.7594(2) 0.0220(8) Uani 1 1 d . . .
C21 C 0.2641(3) -0.3459(3) 0.8310(2) 0.0194(8) Uani 1 1 d . . .
C22 C 0.2906(3) -0.3454(3) 0.9139(2) 0.0228(8) Uani 1 1 d . . .
C23 C 0.2093(4) -0.4250(3) 0.9564(2) 0.0327(10) Uani 1 1 d . . .
H23A H 0.2249 -0.4260 1.0117 0.039 Uiso 1 1 calc R . .
C24 C 0.1066(4) -0.5021(3) 0.9187(2) 0.0325(10) Uani 1 1 d . . .
H24A H 0.0533 -0.5542 0.9484 0.039 Uiso 1 1 calc R . .
C25 C 0.0830(3) -0.5019(3) 0.8367(2) 0.0274(9) Uani 1 1 d . . .
H25A H 0.0134 -0.5544 0.8116 0.033 Uiso 1 1 calc R . .
C26 C 0.1607(3) -0.4249(3) 0.7904(2) 0.0193(8) Uani 1 1 d . . .
C101 C 0.7466(3) -0.1735(3) 0.6348(2) 0.0232(8) Uani 1 1 d . . .
C102 C 0.7819(3) -0.0925(3) 0.5826(2) 0.0300(9) Uani 1 1 d . . .
C103 C 0.8438(3) -0.0968(3) 0.5130(2) 0.0305(9) Uani 1 1 d . . .
C104 C 0.8762(3) -0.1833(3) 0.4922(2) 0.0277(9) Uani 1 1 d . . .
C105 C 0.8432(3) -0.2648(3) 0.5423(2) 0.0258(9) Uani 1 1 d . . .
C106 C 0.7798(3) -0.2601(3) 0.6113(2) 0.0237(8) Uani 1 1 d . . .
C121 C 0.7655(3) -0.2888(3) 0.8787(2) 0.0260(9) Uani 1 1 d . . .
H12A H 0.7053 -0.2528 0.8778 0.031 Uiso 1 1 calc R . .
C122 C 0.7973(4) -0.2973(3) 0.9678(2) 0.0384(10) Uani 1 1 d . . .
H12E H 0.7237 -0.3396 0.9933 0.058 Uiso 1 1 calc R . .
H12F H 0.8293 -0.2278 0.9956 0.058 Uiso 1 1 calc R . .
H12G H 0.8587 -0.3299 0.9704 0.058 Uiso 1 1 calc R . .
C123 C 0.8813(4) -0.2212(3) 0.8380(3) 0.0380(10) Uani 1 1 d . . .
H12B H 0.8608 -0.2161 0.7822 0.057 Uiso 1 1 calc R . .
H12C H 0.9432 -0.2533 0.8403 0.057 Uiso 1 1 calc R . .
H12D H 0.9131 -0.1517 0.8657 0.057 Uiso 1 1 calc R . .
C161 C 0.3974(3) -0.5758(3) 0.7246(2) 0.0255(9) Uani 1 1 d . . .
H16A H 0.3750 -0.5140 0.7159 0.031 Uiso 1 1 calc R . .
C162 C 0.3809(4) -0.6408(3) 0.6436(3) 0.0411(11) Uani 1 1 d . . .
H16E H 0.4353 -0.5990 0.6053 0.062 Uiso 1 1 calc R . .
H16F H 0.2963 -0.6616 0.6236 0.062 Uiso 1 1 calc R . .
H16G H 0.4007 -0.7028 0.6508 0.062 Uiso 1 1 calc R . .
C163 C 0.3102(4) -0.6400(4) 0.7869(3) 0.0485(12) Uani 1 1 d . . .
H16B H 0.3218 -0.5976 0.8376 0.073 Uiso 1 1 calc R . .
H16C H 0.3286 -0.7024 0.7951 0.073 Uiso 1 1 calc R . .
H16D H 0.2256 -0.6602 0.7671 0.073 Uiso 1 1 calc R . .
C201 C 0.6777(3) -0.0203(3) 0.8268(2) 0.0222(8) Uani 1 1 d . . .
C202 C 0.7138(3) 0.0604(3) 0.7747(2) 0.0269(9) Uani 1 1 d . . .
C203 C 0.8236(4) 0.1442(3) 0.7861(3) 0.0370(10) Uani 1 1 d . . .
C204 C 0.9042(4) 0.1512(3) 0.8501(3) 0.0384(11) Uani 1 1 d . . .
C205 C 0.8709(4) 0.0741(3) 0.9037(2) 0.0327(10) Uani 1 1 d . . .
C206 C 0.7585(3) -0.0090(3) 0.8927(2) 0.0248(9) Uani 1 1 d . . .
C221 C 0.4013(4) -0.2624(3) 0.9604(2) 0.0304(9) Uani 1 1 d . . .
H22A H 0.4478 -0.2119 0.9222 0.037 Uiso 1 1 calc R . .
C222 C 0.3613(4) -0.2011(3) 1.0288(3) 0.0451(12) Uani 1 1 d . . .
H22E H 0.3065 -0.1696 1.0067 0.068 Uiso 1 1 calc R . .
H22F H 0.4333 -0.1467 1.0543 0.068 Uiso 1 1 calc R . .
H22G H 0.3189 -0.2487 1.0683 0.068 Uiso 1 1 calc R . .
C223 C 0.4876(4) -0.3137(4) 0.9947(3) 0.0416(11) Uani 1 1 d . . .
H22B H 0.5123 -0.3521 0.9514 0.062 Uiso 1 1 calc R . .
H22C H 0.4449 -0.3616 1.0339 0.062 Uiso 1 1 calc R . .
H22D H 0.5599 -0.2598 1.0204 0.062 Uiso 1 1 calc R . .
C261 C 0.1303(3) -0.4299(3) 0.6997(2) 0.0239(8) Uani 1 1 d . . .
H26A H 0.2050 -0.3853 0.6742 0.029 Uiso 1 1 calc R . .
C262 C 0.0925(4) -0.5424(3) 0.6588(2) 0.0341(10) Uani 1 1 d . . .
H26E H 0.1578 -0.5693 0.6675 0.051 Uiso 1 1 calc R . .
H26F H 0.0781 -0.5411 0.6015 0.051 Uiso 1 1 calc R . .
H26G H 0.0178 -0.5872 0.6818 0.051 Uiso 1 1 calc R . .
C263 C 0.0265(4) -0.3876(3) 0.6832(2) 0.0354(10) Uani 1 1 d . . .
H26B H 0.0494 -0.3167 0.7080 0.053 Uiso 1 1 calc R . .
H26C H -0.0488 -0.4321 0.7057 0.053 Uiso 1 1 calc R . .
H26D H 0.0136 -0.3874 0.6257 0.053 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'
F F 0.0171 0.0103 '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 C1A 106.67(13) . . ?
N1 W N2 102.99(12) . . ?
C1A W N2 87.90(12) . . ?
N1 W O2 124.75(12) . . ?
C1A W O2 128.28(12) . . ?
N2 W O2 85.95(10) . . ?
N1 W O1 97.48(11) . . ?
C1A W O1 89.61(12) . . ?
N2 W O1 159.23(10) . . ?
O2 W O1 79.46(9) . . ?
C11 N1 W 165.3(2) . . ?
C1B N2 C21 118.2(3) . . ?
C1B N2 W 112.8(2) . . ?
C21 N2 W 128.9(2) . . ?
C101 O1 W 135.4(2) . . ?
C201 O2 W 132.7(2) . . ?
C2A C1A C8A 122.7(3) . . ?
C2A C1A W 105.4(2) . . ?
C8A C1A W 129.2(3) . . ?
N2 C1B C2B 119.9(3) . . ?
N2 C1B C8B 117.0(3) . . ?
C2B C1B C8B 123.0(3) . . ?
C1B C2B C2A 124.7(3) . . ?
C1B C2B C3B 116.0(3) . . ?
C2A C2B C3B 118.3(3) . . ?
C1A C2A C2B 123.6(3) . . ?
C1A C2A C3A 118.4(3) . . ?
C2B C2A C3A 118.0(3) . . ?
C4A C3A C2A 117.4(4) . . ?
C2B C3B C4B 116.2(3) . . ?
C3B C4B C5B 114.9(3) . . ?
C3A C4A C5A 114.3(4) . . ?
C6B C5B C4B 115.2(4) . . ?
C6A C5A C4A 113.7(5) . . ?
C5B C6B C7B 114.4(3) . . ?
C5A C6A C7A 115.9(4) . . ?
C8A C7A C6A 115.8(3) . . ?
C6B C7B C8B 117.1(3) . . ?
C1A C8A C7A 114.5(3) . . ?
C1B C8B C7B 116.3(3) . . ?
C12 C11 C16 121.5(3) . . ?
C12 C11 N1 119.3(3) . . ?
C16 C11 N1 119.0(3) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 C121 119.1(3) . . ?
C11 C12 C121 123.3(3) . . ?
C14 C13 C12 121.1(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 121.6(4) . . ?
C15 C16 C11 117.7(3) . . ?
C15 C16 C161 120.5(3) . . ?
C11 C16 C161 121.7(3) . . ?
C22 C21 C26 121.9(3) . . ?
C22 C21 N2 120.3(3) . . ?
C26 C21 N2 117.7(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C221 118.3(3) . . ?
C21 C22 C221 124.0(3) . . ?
C24 C23 C22 121.7(4) . . ?
C23 C24 C25 119.7(4) . . ?
C24 C25 C26 121.6(3) . . ?
C25 C26 C21 117.4(3) . . ?
C25 C26 C261 119.0(3) . . ?
C21 C26 C261 123.6(3) . . ?
O1 C101 C102 121.4(3) . . ?
O1 C101 C106 123.8(3) . . ?
C102 C101 C106 114.8(3) . . ?
F6 C102 C103 117.4(3) . . ?
F6 C102 C101 119.3(3) . . ?
C103 C102 C101 123.3(4) . . ?
F7 C103 C102 120.2(4) . . ?
F7 C103 C104 119.6(3) . . ?
C102 C103 C104 120.3(3) . . ?
F8 C104 C105 120.9(3) . . ?
F8 C104 C103 120.8(3) . . ?
C105 C104 C103 118.2(3) . . ?
F9 C105 C106 119.9(3) . . ?
F9 C105 C104 119.2(3) . . ?
C106 C105 C104 120.9(3) . . ?
F10 C106 C105 118.0(3) . . ?
F10 C106 C101 119.4(3) . . ?
C105 C106 C101 122.5(3) . . ?
C123 C121 C12 112.4(3) . . ?
C123 C121 C122 109.9(3) . . ?
C12 C121 C122 110.8(3) . . ?
C16 C161 C162 113.0(3) . . ?
C16 C161 C163 109.1(3) . . ?
C162 C161 C163 110.8(3) . . ?
O2 C201 C202 122.7(3) . . ?
O2 C201 C206 121.4(3) . . ?
C202 C201 C206 115.8(3) . . ?
F1 C202 C203 118.8(3) . . ?
F1 C202 C201 118.9(3) . . ?
C203 C202 C201 122.3(4) . . ?
F2 C203 C202 120.0(4) . . ?
F2 C203 C204 119.2(4) . . ?
C202 C203 C204 120.7(4) . . ?
F3 C204 C205 120.6(4) . . ?
F3 C204 C203 120.7(4) . . ?
C205 C204 C203 118.7(4) . . ?
F4 C205 C204 120.2(3) . . ?
F4 C205 C206 119.7(4) . . ?
C204 C205 C206 120.1(4) . . ?
F5 C206 C205 118.3(3) . . ?
F5 C206 C201 119.4(3) . . ?
C205 C206 C201 122.3(3) . . ?
C22 C221 C223 110.5(3) . . ?
C22 C221 C222 112.0(3) . . ?
C223 C221 C222 110.0(3) . . ?
C26 C261 C263 111.7(3) . . ?
C26 C261 C262 112.5(3) . . ?
C263 C261 C262 108.6(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 1.731(3) . ?
W C1A 1.983(3) . ?
W N2 2.008(3) . ?
W O2 2.029(2) . ?
W O1 2.052(2) . ?
N1 C11 1.411(4) . ?
N2 C1B 1.366(4) . ?
N2 C21 1.465(4) . ?
O1 C101 1.335(4) . ?
O2 C201 1.337(4) . ?
F1 C202 1.346(4) . ?
F2 C203 1.351(5) . ?
F3 C204 1.343(4) . ?
F4 C205 1.346(5) . ?
F5 C206 1.352(4) . ?
F6 C102 1.349(4) . ?
F7 C103 1.351(4) . ?
F8 C104 1.343(4) . ?
F9 C105 1.344(4) . ?
F10 C106 1.346(4) . ?
C1A C2A 1.404(5) . ?
C1A C8A 1.512(5) . ?
C1B C2B 1.412(5) . ?
C1B C8B 1.515(5) . ?
C2B C2A 1.448(5) . ?
C2B C3B 1.526(5) . ?
C2A C3A 1.522(5) . ?
C3A C4A 1.523(6) . ?
C3B C4B 1.534(5) . ?
C4B C5B 1.529(6) . ?
C4A C5A 1.519(7) . ?
C5B C6B 1.529(6) . ?
C5A C6A 1.463(7) . ?
C6B C7B 1.527(5) . ?
C6A C7A 1.563(6) . ?
C7A C8A 1.543(5) . ?
C7B C8B 1.537(5) . ?
C11 C12 1.408(5) . ?
C11 C16 1.408(5) . ?
C12 C13 1.395(5) . ?
C12 C121 1.522(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.363(5) . ?
C15 C16 1.395(5) . ?
C16 C161 1.516(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.409(5) . ?
C22 C23 1.391(5) . ?
C22 C221 1.521(5) . ?
C23 C24 1.375(6) . ?
C24 C25 1.377(5) . ?
C25 C26 1.392(5) . ?
C26 C261 1.524(5) . ?
C101 C102 1.392(5) . ?
C101 C106 1.392(5) . ?
C102 C103 1.369(5) . ?
C103 C104 1.375(5) . ?
C104 C105 1.372(5) . ?
C105 C106 1.371(5) . ?
C121 C123 1.520(5) . ?
C121 C122 1.533(5) . ?
C161 C162 1.519(5) . ?
C161 C163 1.535(5) . ?
C201 C202 1.388(5) . ?
C201 C206 1.386(5) . ?
C202 C203 1.366(5) . ?
C203 C204 1.373(6) . ?
C204 C205 1.370(6) . ?
C205 C206 1.380(5) . ?
C221 C223 1.525(6) . ?
C221 C222 1.528(6) . ?
C261 C263 1.529(5) . ?
C261 C262 1.531(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
C1A W N1 C11 105.8(10) . . . . ?
N2 W N1 C11 -162.5(9) . . . . ?
O2 W N1 C11 -68.3(10) . . . . ?
O1 W N1 C11 14.0(10) . . . . ?
N1 W N2 C1B -168.2(2) . . . . ?
C1A W N2 C1B -61.6(2) . . . . ?
O2 W N2 C1B 67.0(2) . . . . ?
O1 W N2 C1B 21.7(4) . . . . ?
N1 W N2 C21 7.9(3) . . . . ?
C1A W N2 C21 114.5(3) . . . . ?
O2 W N2 C21 -116.9(3) . . . . ?
O1 W N2 C21 -162.2(3) . . . . ?
N1 W O1 C101 77.7(3) . . . . ?
C1A W O1 C101 -29.1(3) . . . . ?
N2 W O1 C101 -112.1(4) . . . . ?
O2 W O1 C101 -158.2(3) . . . . ?
N1 W O2 C201 83.9(3) . . . . ?
C1A W O2 C201 -88.9(3) . . . . ?
N2 W O2 C201 -173.0(3) . . . . ?
O1 W O2 C201 -7.9(3) . . . . ?
N1 W C1A C2A 166.3(2) . . . . ?
N2 W C1A C2A 63.4(2) . . . . ?
O2 W C1A C2A -19.8(3) . . . . ?
O1 W C1A C2A -96.0(2) . . . . ?
N1 W C1A C8A -32.2(3) . . . . ?
N2 W C1A C8A -135.1(3) . . . . ?
O2 W C1A C8A 141.7(3) . . . . ?
O1 W C1A C8A 65.5(3) . . . . ?
C21 N2 C1B C2B -148.8(3) . . . . ?
W N2 C1B C2B 27.8(4) . . . . ?
C21 N2 C1B C8B 32.2(4) . . . . ?
W N2 C1B C8B -151.3(2) . . . . ?
N2 C1B C2B C2A 16.9(5) . . . . ?
C8B C1B C2B C2A -164.0(3) . . . . ?
N2 C1B C2B C3B -174.5(3) . . . . ?
C8B C1B C2B C3B 4.6(5) . . . . ?
C8A C1A C2A C2B 157.3(3) . . . . ?
W C1A C2A C2B -39.7(4) . . . . ?
C8A C1A C2A C3A -22.4(5) . . . . ?
W C1A C2A C3A 140.6(3) . . . . ?
C1B C2B C2A C1A -9.5(5) . . . . ?
C3B C2B C2A C1A -177.9(3) . . . . ?
C1B C2B C2A C3A 170.2(3) . . . . ?
C3B C2B C2A C3A 1.8(5) . . . . ?
C1A C2A C3A C4A 95.3(4) . . . . ?
C2B C2A C3A C4A -84.4(4) . . . . ?
C1B C2B C3B C4B 91.5(4) . . . . ?
C2A C2B C3B C4B -99.2(4) . . . . ?
C2B C3B C4B C5B -56.2(5) . . . . ?
C2A C3A C4A C5A -75.0(5) . . . . ?
C3B C4B C5B C6B -54.8(5) . . . . ?
C3A C4A C5A C6A 70.7(6) . . . . ?
C4B C5B C6B C7B 98.9(4) . . . . ?
C4A C5A C6A C7A -104.5(5) . . . . ?
C5A C6A C7A C8A 52.2(6) . . . . ?
C5B C6B C7B C8B -71.1(5) . . . . ?
C2A C1A C8A C7A -74.8(4) . . . . ?
W C1A C8A C7A 126.5(3) . . . . ?
C6A C7A C8A C1A 55.9(5) . . . . ?
N2 C1B C8B C7B 94.0(4) . . . . ?
C2B C1B C8B C7B -85.1(4) . . . . ?
C6B C7B C8B C1B 79.0(5) . . . . ?
W N1 C11 C12 37.1(11) . . . . ?
W N1 C11 C16 -138.4(9) . . . . ?
C16 C11 C12 C13 6.9(5) . . . . ?
N1 C11 C12 C13 -168.4(3) . . . . ?
C16 C11 C12 C121 -171.6(3) . . . . ?
N1 C11 C12 C121 13.1(5) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C121 C12 C13 C14 176.8(3) . . . . ?
C12 C13 C14 C15 -3.5(6) . . . . ?
C13 C14 C15 C16 3.9(6) . . . . ?
C14 C15 C16 C11 1.1(5) . . . . ?
C14 C15 C16 C161 -175.1(3) . . . . ?
C12 C11 C16 C15 -6.6(5) . . . . ?
N1 C11 C16 C15 168.8(3) . . . . ?
C12 C11 C16 C161 169.5(3) . . . . ?
N1 C11 C16 C161 -15.2(5) . . . . ?
C1B N2 C21 C22 -111.2(4) . . . . ?
W N2 C21 C22 72.8(4) . . . . ?
C1B N2 C21 C26 68.4(4) . . . . ?
W N2 C21 C26 -107.5(3) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
N2 C21 C22 C23 178.3(3) . . . . ?
C26 C21 C22 C221 179.6(3) . . . . ?
N2 C21 C22 C221 -0.7(5) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C221 C22 C23 C24 179.4(4) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C24 C25 C26 C261 179.2(3) . . . . ?
C22 C21 C26 C25 1.6(5) . . . . ?
N2 C21 C26 C25 -178.0(3) . . . . ?
C22 C21 C26 C261 -178.5(3) . . . . ?
N2 C21 C26 C261 1.8(5) . . . . ?
W O1 C101 C102 114.2(4) . . . . ?
W O1 C101 C106 -68.3(5) . . . . ?
O1 C101 C102 F6 -2.0(5) . . . . ?
C106 C101 C102 F6 -179.8(3) . . . . ?
O1 C101 C102 C103 178.2(4) . . . . ?
C106 C101 C102 C103 0.4(6) . . . . ?
F6 C102 C103 F7 0.1(6) . . . . ?
C101 C102 C103 F7 179.9(3) . . . . ?
F6 C102 C103 C104 179.0(3) . . . . ?
C101 C102 C103 C104 -1.2(6) . . . . ?
F7 C103 C104 F8 0.1(6) . . . . ?
C102 C103 C104 F8 -178.8(3) . . . . ?
F7 C103 C104 C105 179.9(3) . . . . ?
C102 C103 C104 C105 0.9(6) . . . . ?
F8 C104 C105 F9 -1.5(5) . . . . ?
C103 C104 C105 F9 178.7(3) . . . . ?
F8 C104 C105 C106 179.7(3) . . . . ?
C103 C104 C105 C106 -0.1(6) . . . . ?
F9 C105 C106 F10 -0.5(5) . . . . ?
C104 C105 C106 F10 178.3(3) . . . . ?
F9 C105 C106 C101 -179.5(3) . . . . ?
C104 C105 C106 C101 -0.7(6) . . . . ?
O1 C101 C106 F10 3.9(5) . . . . ?
C102 C101 C106 F10 -178.4(3) . . . . ?
O1 C101 C106 C105 -177.2(3) . . . . ?
C102 C101 C106 C105 0.5(5) . . . . ?
C13 C12 C121 C123 71.6(4) . . . . ?
C11 C12 C121 C123 -109.9(4) . . . . ?
C13 C12 C121 C122 -51.7(4) . . . . ?
C11 C12 C121 C122 126.8(4) . . . . ?
C15 C16 C161 C162 -50.9(5) . . . . ?
C11 C16 C161 C162 133.2(4) . . . . ?
C15 C16 C161 C163 72.8(4) . . . . ?
C11 C16 C161 C163 -103.1(4) . . . . ?
W O2 C201 C202 82.9(4) . . . . ?
W O2 C201 C206 -99.9(4) . . . . ?
O2 C201 C202 F1 0.1(5) . . . . ?
C206 C201 C202 F1 -177.3(3) . . . . ?
O2 C201 C202 C203 179.3(4) . . . . ?
C206 C201 C202 C203 1.9(5) . . . . ?
F1 C202 C203 F2 -0.9(6) . . . . ?
C201 C202 C203 F2 179.9(3) . . . . ?
F1 C202 C203 C204 179.8(4) . . . . ?
C201 C202 C203 C204 0.7(6) . . . . ?
F2 C203 C204 F3 -0.2(6) . . . . ?
C202 C203 C204 F3 179.0(4) . . . . ?
F2 C203 C204 C205 178.9(4) . . . . ?
C202 C203 C204 C205 -1.8(6) . . . . ?
F3 C204 C205 F4 0.0(6) . . . . ?
C203 C204 C205 F4 -179.2(4) . . . . ?
F3 C204 C205 C206 179.5(4) . . . . ?
C203 C204 C205 C206 0.4(6) . . . . ?
F4 C205 C206 F5 1.7(5) . . . . ?
C204 C205 C206 F5 -177.9(4) . . . . ?
F4 C205 C206 C201 -178.1(3) . . . . ?
C204 C205 C206 C201 2.3(6) . . . . ?
O2 C201 C206 F5 -0.6(5) . . . . ?
C202 C201 C206 F5 176.8(3) . . . . ?
O2 C201 C206 C205 179.2(3) . . . . ?
C202 C201 C206 C205 -3.4(5) . . . . ?
C23 C22 C221 C223 63.1(4) . . . . ?
C21 C22 C221 C223 -117.9(4) . . . . ?
C23 C22 C221 C222 -60.0(5) . . . . ?
C21 C22 C221 C222 119.1(4) . . . . ?
C25 C26 C261 C263 78.4(4) . . . . ?
C21 C26 C261 C263 -101.4(4) . . . . ?
C25 C26 C261 C262 -44.0(4) . . . . ?
C21 C26 C261 C262 136.1(3) . . . . ?
