#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/38/4073870.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_4073870
loop_
_publ_author_name
'Wu, Fan'
'Dioumaev, Vladimir K.'
'Szalda, David J.'
'Hanson, Jonathan'
'Bullock, R. Morris'
_publ_section_title
;
 A Tungsten Complex with a Bidentate, Hemilabile N-Heterocyclic Carbene
 Ligand, Facile Displacement of the Weakly Bound W−(CC) Bond, and
 the Vulnerability of the NHC Ligand toward Catalyst Deactivation during
 Ketone Hydrogenation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5079
_journal_paper_doi               10.1021/om700694e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety
;
       '( C28 H29 N2 O2 W ), ( C24 F20 B ), ( C3.5 H4 )' 
;
_chemical_formula_sum            'C55.5 H33 B F20 N2 O2 W'
_chemical_formula_weight         1334.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.262(4)
_cell_length_b                   17.725(4)
_cell_length_c                   17.657(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5227(2)
_computing_cell_refinement
;
average of cell contants determined on each image plate
;
_computing_data_collection
;
see M.J. Gray etal for a description of data collection at beamline x7b
;
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.761
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_device_type  Huber
_diffrn_measurement_method       'mar dectector'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source
'National Synchrotron Light Source beamline x7b'
_diffrn_radiation_wavelength     0.90350
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4800
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          .100
_exptl_crystal_size_mid          .050
_exptl_crystal_size_min          .010
_refine_diff_density_max         2.775
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.447
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0862P)²+53.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                4654
_reflns_number_total             4800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700694e-file004.cif
_cod_data_source_block           wvladfst
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5226.6(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C55.50 H33 B F20 N2 O2 W'
_cod_database_code               4073870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
W1 W 0.27936(3) 0.32989(2) 0.85396(3) 0.0466(3) Uani 1 1 d .
C1 C 0.4022(7) 0.4040(8) 0.9005(9) 0.066(4) Uani 1 1 d .
H1 H 0.4036 0.4554 0.8862 0.104(9) Uiso 1 1 calc R
C2 C 0.4047(8) 0.3388(10) 0.8528(10) 0.075(4) Uani 1 1 d .
H2 H 0.4061 0.3399 0.7996 0.104(9) Uiso 1 1 calc R
C3 C 0.4048(8) 0.2732(10) 0.8982(10) 0.079(5) Uani 1 1 d .
H3 H 0.4078 0.2224 0.8827 0.104(9) Uiso 1 1 calc R
C4 C 0.3994(9) 0.2989(8) 0.9713(9) 0.074(4) Uani 1 1 d .
H4 H 0.3974 0.2677 1.0141 0.104(9) Uiso 1 1 calc R
C5 C 0.3973(7) 0.3766(7) 0.9706(9) 0.064(4) Uani 1 1 d .
H5 H 0.3931 0.4070 1.0130 0.104(9) Uiso 1 1 calc R
C6 C 0.2228(8) 0.3617(7) 0.9200(10) 0.069(4) Uani 1 1 d .
O6 O 0.1901(6) 0.3786(6) 0.9610(7) 0.091(3) Uani 1 1 d .
C7 C 0.2230(11) 0.2389(9) 0.8590(10) 0.095(5) Uani 1 1 d .
O7 O 0.1916(8) 0.1837(6) 0.8685(9) 0.116(5) Uani 1 1 d .
C11 C 0.2329(6) 0.3048(5) 0.7214(7) 0.040(3) Uani 1 1 d .
N12 N 0.1657(5) 0.3471(4) 0.6735(7) 0.036(2) Uani 1 1 d .
C13 C 0.1350(8) 0.3367(6) 0.5892(10) 0.052(4) Uani 1 1 d .
H13 H 0.0897 0.3601 0.5477 0.104(9) Uiso 1 1 calc R
C14 C 0.1856(8) 0.2847(6) 0.5799(9) 0.053(3) Uani 1 1 d .
H14 H 0.1820 0.2646 0.5286 0.104(9) Uiso 1 1 calc R
N15 N 0.2442(5) 0.2656(4) 0.6585(6) 0.036(2) Uani 1 1 d .
C121 C 0.1406(6) 0.3963(5) 0.7228(7) 0.040(3) Uani 1 1 d .
C122 C 0.1842(6) 0.4647(5) 0.7522(7) 0.041(3) Uani 1 1 d .
C123 C 0.1558(7) 0.5139(6) 0.7944(7) 0.049(3) Uani 1 1 d .
H123 H 0.1844 0.5590 0.8170 0.104(9) Uiso 1 1 calc R
C124 C 0.0851(7) 0.4981(6) 0.8043(8) 0.055(3) Uani 1 1 d .
C125 C 0.0434(7) 0.4291(6) 0.7692(8) 0.057(3) Uani 1 1 d .
H125 H -0.0056 0.4192 0.7740 0.104(9) Uiso 1 1 calc R
C126 C 0.0698(6) 0.3780(6) 0.7301(8) 0.047(3) Uani 1 1 d .
C127 C 0.2477(6) 0.4925(5) 0.7271(7) 0.045(3) Uani 1 1 d .
H271 H 0.2646 0.5431 0.7499 0.104(9) Uiso 1 1 calc R
H272 H 0.2269 0.4945 0.6665 0.104(9) Uiso 1 1 calc R
H273 H 0.2937 0.4582 0.7482 0.104(9) Uiso 1 1 calc R
C128 C 0.0536(9) 0.5522(8) 0.8464(10) 0.084(5) Uani 1 1 d .
H281 H 0.0896 0.5958 0.8646 0.104(9) Uiso 1 1 calc R
H282 H 0.0498 0.5280 0.8946 0.104(9) Uiso 1 1 calc R
H283 H 0.0003 0.5690 0.8081 0.104(9) Uiso 1 1 calc R
C129 C 0.0239(7) 0.3051(6) 0.6936(9) 0.065(4) Uani 1 1 d .
H291 H -0.0254 0.3038 0.7031 0.104(9) Uiso 1 1 calc R
H292 H 0.0573 0.2616 0.7205 0.104(9) Uiso 1 1 calc R
H293 H 0.0103 0.3035 0.6340 0.104(9) Uiso 1 1 calc R
C151 C 0.3112(7) 0.2135(5) 0.6749(7) 0.043(3) Uani 1 1 d .
C152 C 0.3778(7) 0.2378(5) 0.6665(7) 0.041(3) Uani 1 1 d .
C153 C 0.4411(6) 0.1863(5) 0.6819(7) 0.036(3) Uani 1 1 d .
H153 H 0.4878 0.2028 0.6755 0.104(9) Uiso 1 1 calc R
C154 C 0.4376(7) 0.1128(5) 0.7060(7) 0.044(3) Uani 1 1 d .
C155 C 0.3687(7) 0.0897(6) 0.7133(8) 0.054(3) Uani 1 1 d .
H155 H 0.3653 0.0392 0.7294 0.104(9) Uiso 1 1 calc R
C156 C 0.3039(7) 0.1379(6) 0.6978(8) 0.057(3) Uani 1 1 d .
C157 C 0.3812(7) 0.3173(5) 0.6342(8) 0.052(3) Uani 1 1 d .
H571 H 0.3548 0.3528 0.6575 0.104(9) Uiso 1 1 calc R
H572 H 0.3539 0.3176 0.5736 0.104(9) Uiso 1 1 calc R
H573 H 0.4373 0.3322 0.6507 0.104(9) Uiso 1 1 calc R
C158 C 0.5063(7) 0.0577(6) 0.7217(8) 0.060(3) Uani 1 1 d .
H581 H 0.5532 0.0739 0.7705 0.104(9) Uiso 1 1 calc R
H582 H 0.5198 0.0566 0.6734 0.104(9) Uiso 1 1 calc R
H583 H 0.4901 0.0071 0.7313 0.104(9) Uiso 1 1 calc R
C159 C 0.2278(8) 0.1105(7) 0.7048(12) 0.098(6) Uani 1 1 d .
H591 H 0.2015 0.1531 0.7191 0.104(9) Uiso 1 1 calc R
H592 H 0.2414 0.0719 0.7481 0.104(9) Uiso 1 1 calc R
H593 H 0.1915 0.0889 0.6518 0.104(9) Uiso 1 1 calc R
B1 B 0.2703(7) 0.7984(6) 0.8120(8) 0.035(3) Uani 1 1 d .
C61 C 0.3200(6) 0.7813(4) 0.7567(6) 0.029(2) Uani 1 1 d .
C62 C 0.3731(6) 0.8309(5) 0.7444(7) 0.033(3) Uani 1 1 d .
C63 C 0.4046(6) 0.8159(5) 0.6891(7) 0.040(3) Uani 1 1 d .
C64 C 0.3853(6) 0.7505(6) 0.6417(7) 0.038(3) Uani 1 1 d .
C65 C 0.3317(6) 0.7006(5) 0.6504(7) 0.039(3) Uani 1 1 d .
C66 C 0.3004(6) 0.7184(5) 0.7057(7) 0.034(3) Uani 1 1 d .
F62 F 0.3964(3) 0.8972(3) 0.7860(4) 0.0391(15) Uani 1 1 d .
F63 F 0.4547(3) 0.8676(3) 0.6788(4) 0.0515(17) Uani 1 1 d .
F64 F 0.4176(4) 0.7358(3) 0.5895(4) 0.0541(17) Uani 1 1 d .
F65 F 0.3106(4) 0.6367(3) 0.6041(4) 0.0513(16) Uani 1 1 d .
F66 F 0.2461(4) 0.6672(2) 0.7085(4) 0.0434(16) Uani 1 1 d .
C71 C 0.3116(6) 0.8692(5) 0.8822(7) 0.030(3) Uani 1 1 d .
C72 C 0.3930(7) 0.8678(5) 0.9392(7) 0.033(3) Uani 1 1 d .
C73 C 0.4331(7) 0.9205(5) 1.0037(7) 0.042(3) Uani 1 1 d .
C74 C 0.3877(9) 0.9793(5) 1.0114(8) 0.051(3) Uani 1 1 d .
C75 C 0.3054(9) 0.9835(5) 0.9574(8) 0.053(4) Uani 1 1 d .
C76 C 0.2673(7) 0.9297(5) 0.8925(7) 0.041(3) Uani 1 1 d .
F72 F 0.4424(3) 0.8114(3) 0.9369(4) 0.0401(15) Uani 1 1 d .
F73 F 0.5147(4) 0.9147(3) 1.0587(4) 0.0555(17) Uani 1 1 d .
F74 F 0.4246(5) 1.0308(3) 1.0736(4) 0.069(2) Uani 1 1 d .
F75 F 0.2599(5) 1.0397(3) 0.9648(5) 0.077(2) Uani 1 1 d .
F76 F 0.1862(4) 0.9373(3) 0.8426(4) 0.0550(17) Uani 1 1 d .
C81 C 0.1769(6) 0.8143(5) 0.7340(7) 0.037(3) Uani 1 1 d .
C82 C 0.1626(7) 0.8767(5) 0.6815(8) 0.039(3) Uani 1 1 d .
C83 C 0.0918(7) 0.8924(6) 0.6097(8) 0.043(3) Uani 1 1 d .
C84 C 0.0271(7) 0.8416(7) 0.5828(8) 0.049(3) Uani 1 1 d .
C85 C 0.0365(7) 0.7784(6) 0.6313(8) 0.046(3) Uani 1 1 d .
C86 C 0.1089(7) 0.7654(5) 0.7032(7) 0.037(3) Uani 1 1 d .
F82 F 0.2250(3) 0.9278(3) 0.7031(4) 0.0454(15) Uani 1 1 d .
F83 F 0.0850(4) 0.9547(3) 0.5630(4) 0.0584(18) Uani 1 1 d .
F84 F -0.0435(4) 0.8541(4) 0.5104(5) 0.067(2) Uani 1 1 d .
F85 F -0.0274(4) 0.7294(4) 0.6067(4) 0.0646(19) Uani 1 1 d .
F86 F 0.1117(3) 0.7007(3) 0.7463(4) 0.0469(16) Uani 1 1 d .
C91 C 0.2775(6) 0.7275(5) 0.8776(7) 0.034(3) Uani 1 1 d .
C92 C 0.3329(7) 0.6676(5) 0.9032(7) 0.038(3) Uani 1 1 d .
C93 C 0.3374(7) 0.6140(5) 0.9622(7) 0.047(3) Uani 1 1 d .
C94 C 0.2866(8) 0.6165(6) 0.9965(8) 0.057(3) Uani 1 1 d .
C95 C 0.2310(8) 0.6746(6) 0.9761(8) 0.051(3) Uani 1 1 d .
C96 C 0.2284(7) 0.7284(6) 0.9185(7) 0.046(3) Uani 1 1 d .
F92 F 0.3874(4) 0.6588(3) 0.8727(4) 0.0457(16) Uani 1 1 d .
F93 F 0.3938(4) 0.5572(3) 0.9840(4) 0.0660(19) Uani 1 1 d .
F94 F 0.2892(5) 0.5630(4) 1.0533(4) 0.078(2) Uani 1 1 d .
F95 F 0.1796(5) 0.6819(4) 1.0119(5) 0.073(2) Uani 1 1 d .
F96 F 0.1739(4) 0.7870(3) 0.9012(4) 0.0526(17) Uani 1 1 d .
C331 C 0.013(2) 0.5343(17) 0.5636(12) 0.105(8) Uani 1 1 d .
C332 C -0.040(4) 0.504(4) 0.573(3) 0.098(15) Uani 0.50 1 d P
C333 C 0.0573(19) 0.534(2) 0.495(3) 0.145(11) Uani 1 1 d .
C334 C -0.110(2) 0.434(2) 0.506(3) 0.098(14) Uani 0.50 1 d P
C335 C 0.065(3) 0.573(2) 0.561(6) 0.13(2) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0027 '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'
B B 0.0014 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0088 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0153 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0246 0.0172 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -3.4133 10.0614 '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
C6 W1 C7 77.9(6) . . y
C6 W1 C11 129.5(5) . . y
C7 W1 C11 84.1(5) . . y
C6 W1 C2 139.7(6) . . ?
C7 W1 C2 127.4(6) . . ?
C11 W1 C2 87.7(5) . . ?
C6 W1 C3 128.2(6) . . ?
C7 W1 C3 95.4(6) . . ?
C11 W1 C3 100.0(5) . . ?
C2 W1 C3 35.5(5) . . ?
C6 W1 C4 94.0(6) . . ?
C7 W1 C4 95.0(6) . . ?
C11 W1 C4 134.6(4) . . ?
C2 W1 C4 57.2(5) . . ?
C3 W1 C4 34.7(5) . . ?
C6 W1 C1 106.5(6) . . ?
C7 W1 C1 150.2(6) . . ?
C11 W1 C1 112.1(4) . . ?
C2 W1 C1 35.3(5) . . ?
C3 W1 C1 58.2(6) . . ?
C4 W1 C1 55.7(5) . . ?
C6 W1 C5 84.0(5) . . ?
C7 W1 C5 123.2(6) . . ?
C11 W1 C5 142.9(4) . . ?
C2 W1 C5 56.2(5) . . ?
C3 W1 C5 56.7(5) . . ?
C4 W1 C5 33.1(4) . . ?
C1 W1 C5 32.5(4) . . ?
C5 C1 C2 106.0(13) . . ?
C5 C1 W1 74.1(8) . . ?
C2 C1 W1 67.3(7) . . ?
C3 C2 C1 108.7(14) . . ?
C3 C2 W1 73.2(7) . . ?
C1 C2 W1 77.4(7) . . ?
C4 C3 C2 105.7(13) . . ?
C4 C3 W1 75.1(8) . . ?
C2 C3 W1 71.3(7) . . ?
C5 C4 C3 109.1(13) . . ?
C5 C4 W1 75.6(8) . . ?
C3 C4 W1 70.1(7) . . ?
C1 C5 C4 110.5(12) . . ?
C1 C5 W1 73.4(8) . . ?
C4 C5 W1 71.3(8) . . ?
O6 C6 W1 177.7(11) . . ?
O7 C7 W1 175.0(15) . . ?
N15 C11 N12 99.4(9) . . y
N15 C11 W1 146.6(8) . . y
N12 C11 W1 113.9(8) . . y
C13 N12 C11 117.3(9) . . ?
C13 N12 C121 130.5(9) . . ?
C11 N12 C121 112.2(10) . . ?
C14 C13 N12 102.8(11) . . ?
C13 C14 N15 109.0(11) . . ?
C11 N15 C14 111.6(8) . . ?
C11 N15 C151 122.5(9) . . ?
C14 N15 C151 125.9(9) . . ?
C126 C121 C122 124.6(9) . . ?
C126 C121 N12 116.9(9) . . ?
C122 C121 N12 118.0(9) . . ?
C123 C122 C121 117.3(9) . . ?
C123 C122 C127 117.6(9) . . ?
C121 C122 C127 124.1(9) . . ?
C122 C123 C124 120.5(10) . . ?
C123 C124 C125 118.1(10) . . ?
C123 C124 C128 120.2(11) . . ?
C125 C124 C128 121.7(11) . . ?
C126 C125 C124 123.8(10) . . ?
C125 C126 C121 115.6(10) . . ?
C125 C126 C129 122.4(10) . . ?
C121 C126 C129 122.0(10) . . ?
C152 C151 C156 121.5(10) . . ?
C152 C151 N15 119.6(8) . . ?
C156 C151 N15 118.9(9) . . ?
C151 C152 C153 118.4(9) . . ?
C151 C152 C157 120.6(10) . . ?
C153 C152 C157 120.8(9) . . ?
C154 C153 C152 122.2(9) . . ?
C155 C154 C153 117.9(9) . . ?
C155 C154 C158 120.5(9) . . ?
C153 C154 C158 121.5(10) . . ?
C154 C155 C156 122.3(9) . . ?
C155 C156 C151 117.6(10) . . ?
C155 C156 C159 121.3(10) . . ?
C151 C156 C159 121.1(10) . . ?
C61 B1 C91 111.8(7) . . ?
C61 B1 C71 112.7(8) . . ?
C91 B1 C71 99.3(8) . . ?
C61 B1 C81 99.4(9) . . ?
C91 B1 C81 116.7(8) . . ?
C71 B1 C81 117.5(8) . . ?
C66 C61 C62 114.8(8) . . ?
C66 C61 B1 119.0(8) . . ?
C62 C61 B1 125.2(8) . . ?
C63 C62 F62 115.5(8) . . ?
C63 C62 C61 121.3(9) . . ?
F62 C62 C61 123.2(8) . . ?
C62 C63 F63 118.3(9) . . ?
C62 C63 C64 121.6(9) . . ?
F63 C63 C64 120.1(9) . . ?
F64 C64 C65 119.8(9) . . ?
F64 C64 C63 121.1(9) . . ?
C65 C64 C63 119.1(9) . . ?
C66 C65 F65 121.9(9) . . ?
C66 C65 C64 117.4(9) . . ?
F65 C65 C64 120.7(9) . . ?
C65 C66 F66 113.5(8) . . ?
C65 C66 C61 125.6(9) . . ?
F66 C66 C61 120.9(8) . . ?
C76 C71 C72 114.6(9) . . ?
C76 C71 B1 123.2(10) . . ?
C72 C71 B1 122.0(8) . . ?
F72 C72 C71 120.6(8) . . ?
F72 C72 C73 112.0(9) . . ?
C71 C72 C73 127.4(9) . . ?
C74 C73 F73 119.9(10) . . ?
C74 C73 C72 116.2(11) . . ?
F73 C73 C72 123.9(9) . . ?
C73 C74 F74 117.5(12) . . ?
C73 C74 C75 119.4(11) . . ?
F74 C74 C75 123.0(10) . . ?
F75 C75 C74 120.3(10) . . ?
F75 C75 C76 117.0(12) . . ?
C74 C75 C76 122.7(9) . . ?
F76 C76 C71 121.1(9) . . ?
F76 C76 C75 119.2(9) . . ?
C71 C76 C75 119.7(11) . . ?
C82 C81 C86 109.1(10) . . ?
C82 C81 B1 121.2(9) . . ?
C86 C81 B1 129.0(9) . . ?
F82 C82 C81 115.0(10) . . ?
F82 C82 C83 117.9(9) . . ?
C81 C82 C83 127.1(9) . . ?
F83 C83 C84 117.4(11) . . ?
F83 C83 C82 121.8(10) . . ?
C84 C83 C82 120.8(10) . . ?
C85 C84 C83 115.7(12) . . ?
C85 C84 F84 121.8(11) . . ?
C83 C84 F84 122.4(11) . . ?
F85 C85 C84 116.1(12) . . ?
F85 C85 C86 122.6(10) . . ?
C84 C85 C86 121.3(10) . . ?
F86 C86 C81 117.8(10) . . ?
F86 C86 C85 116.2(9) . . ?
C81 C86 C85 125.9(10) . . ?
C96 C91 C92 112.4(10) . . ?
C96 C91 B1 118.2(9) . . ?
C92 C91 B1 129.2(9) . . ?
F92 C92 C93 113.6(9) . . ?
F92 C92 C91 121.4(9) . . ?
C93 C92 C91 125.0(10) . . ?
C94 C93 F93 119.4(10) . . ?
C94 C93 C92 119.3(11) . . ?
F93 C93 C92 121.3(10) . . ?
C93 C94 F94 119.9(12) . . ?
C93 C94 C95 119.4(11) . . ?
F94 C94 C95 120.7(12) . . ?
F95 C95 C96 117.5(11) . . ?
F95 C95 C94 122.0(11) . . ?
C96 C95 C94 120.6(11) . . ?
C91 C96 C95 123.3(11) . . ?
C91 C96 F96 117.5(9) . . ?
C95 C96 F96 119.2(9) . . ?
C332 C331 C335 171(5) . . ?
C332 C331 C333 139(3) . . ?
C335 C331 C333 50(4) . . ?
C332 C331 C333 47(3) . 3_566 ?
C335 C331 C333 141(4) . 3_566 ?
C333 C331 C333 91(2) . 3_566 ?
C331 C332 C333 91(4) . 3_566 ?
C331 C332 C334 128(5) . . ?
C333 C332 C334 37(4) 3_566 . ?
C334 C333 C332 98(7) 3_566 3_566 ?
C334 C333 C335 88(8) 3_566 . ?
C332 C333 C335 172(4) 3_566 . ?
C334 C333 C331 131(7) 3_566 . ?
C332 C333 C331 130(4) 3_566 . ?
C335 C333 C331 44(3) . . ?
C334 C333 C331 140(7) 3_566 3_566 ?
C332 C333 C331 42(2) 3_566 3_566 ?
C335 C333 C331 132(4) . 3_566 ?
C331 C333 C331 89(2) . 3_566 ?
C333 C334 C335 51(4) 3_566 3_566 ?
C333 C334 C332 44(4) 3_566 . ?
C335 C334 C332 95(3) 3_566 . ?
C331 C335 C333 86(5) . . ?
C331 C335 C334 127(7) . 3_566 ?
C333 C335 C334 41(4) . 3_566 ?
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 C6 1.928(15) . y
W1 C7 1.934(19) . y
W1 C11 2.188(12) . y
W1 C2 2.303(12) . ?
W1 C3 2.327(12) . ?
W1 C4 2.392(14) . ?
W1 C1 2.437(13) . ?
W1 C5 2.445(15) . ?
C1 C5 1.365(18) . ?
C1 C2 1.44(2) . ?
C2 C3 1.41(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.378(18) . ?
C6 O6 1.150(15) . y
C7 O7 1.180(18) . y
C11 N15 1.393(13) . ?
C11 N12 1.394(14) . ?
N12 C13 1.374(16) . ?
N12 C121 1.432(14) . ?
C13 C14 1.362(15) . ?
C14 N15 1.409(15) . ?
N15 C151 1.466(13) . ?
C121 C126 1.389(14) . ?
C121 C122 1.428(14) . ?
C122 C123 1.377(14) . ?
C122 C127 1.485(13) . ?
C123 C124 1.398(15) . ?
C124 C125 1.441(17) . ?
C124 C128 1.467(17) . ?
C125 C126 1.341(16) . ?
C126 C129 1.532(16) . ?
C151 C152 1.353(14) . ?
C151 C156 1.422(15) . ?
C152 C153 1.411(14) . ?
C152 C157 1.530(14) . ?
C153 C154 1.380(14) . ?
C154 C155 1.376(15) . ?
C154 C158 1.526(14) . ?
C155 C156 1.394(16) . ?
C156 C159 1.524(16) . ?
B1 C61 1.609(14) . ?
B1 C91 1.677(15) . ?
B1 C71 1.710(16) . ?
B1 C81 1.727(18) . ?
C61 C66 1.386(13) . ?
C61 C62 1.390(13) . ?
C62 C63 1.343(14) . ?
C62 F62 1.360(11) . ?
C63 F63 1.359(11) . ?
C63 C64 1.390(15) . ?
C64 F64 1.305(11) . ?
C64 C65 1.374(14) . ?
C65 C66 1.353(14) . ?
C65 F65 1.358(11) . ?
C66 F66 1.358(10) . ?
C71 C76 1.398(13) . ?
C71 C72 1.419(15) . ?
C72 F72 1.358(11) . ?
C72 C73 1.425(15) . ?
C73 C74 1.371(15) . ?
C73 F73 1.415(13) . ?
C74 F74 1.377(14) . ?
C74 C75 1.420(18) . ?
C75 F75 1.338(12) . ?
C75 C76 1.435(16) . ?
C76 F76 1.391(13) . ?
C81 C82 1.398(15) . ?
C81 C86 1.430(14) . ?
C82 F82 1.383(11) . ?
C82 C83 1.425(16) . ?
C83 F83 1.354(12) . ?
C83 C84 1.407(16) . ?
C84 C85 1.378(17) . ?
C84 F84 1.418(14) . ?
C85 F85 1.375(12) . ?
C85 C86 1.434(16) . ?
C86 F86 1.364(12) . ?
C91 C96 1.360(14) . ?
C91 C92 1.409(14) . ?
C92 F92 1.319(12) . ?
C92 C93 1.389(15) . ?
C93 C94 1.298(16) . ?
C93 F93 1.378(12) . ?
C94 F94 1.368(13) . ?
C94 C95 1.386(17) . ?
C95 F95 1.334(13) . ?
C95 C96 1.381(16) . ?
C96 F96 1.384(12) . ?
C331 C332 1.17(5) . ?
C331 C335 1.18(5) . ?
C331 C333 1.71(4) . ?
C331 C333 1.76(4) 3_566 ?
C332 C333 1.29(5) 3_566 ?
C332 C334 1.83(11) . ?
C333 C334 1.12(4) 3_566 ?
C333 C332 1.29(5) 3_566 ?
C333 C335 1.32(7) . ?
C333 C331 1.76(4) 3_566 ?
C334 C333 1.12(4) 3_566 ?
C334 C335 1.70(13) 3_566 ?
C335 C334 1.70(13) 3_566 ?
