#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/48/4074892.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_4074892
loop_
_publ_author_name
'Garrett, Andrew D.'
'Vogeley, Neil J.'
'Varner, James R.'
'White, Peter S.'
'Templeton, Joseph L.'
_publ_section_title
;
 Reactivity Relationships between Chiral Cyclic Amido and Imine
 Tungsten(II) Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1728
_journal_paper_doi               10.1021/om0509746
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C61 H49 B2 F24 N7 O W '
_chemical_formula_sum            'C61 H49 B2 F24 N7 O W'
_chemical_formula_weight         1557.52
_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'
_cell_angle_alpha                91.195(2)
_cell_angle_beta                 102.850(2)
_cell_angle_gamma                107.838(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4266(4)
_cell_length_b                   16.0186(5)
_cell_length_c                   17.8952(6)
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     3290.76(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46746
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.87
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544.28
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.74
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         9012
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(σ²(F)+0.0003F²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          9027
_reflns_number_total             11608
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            om0509746si20051111_040318.cif
_cod_data_source_block           c04029
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3290.76(18)
_cod_original_formula_sum        'C61 H49 B2 F24 N7 O W '
_cod_database_code               4074892
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
W1 0.65383(3) 0.951867(19) 0.333729(19) 0.03592(19) Uani W
C1 0.5833(8) 0.8687(5) 0.4035(5) 0.056(6) Uani C
O2 0.5470(6) 0.8210(4) 0.4446(4) 0.081(5) Uani O
C3 0.7305(9) 0.7676(5) 0.3717(6) 0.076(7) Uani C
C4 0.7305(7) 0.8539(5) 0.3448(5) 0.049(5) Uani C
C5 0.7893(7) 0.9187(5) 0.3109(4) 0.039(5) Uani C
C6 0.8921(7) 0.9428(5) 0.2804(4) 0.041(5) Uani C
C7 0.9278(8) 0.8767(5) 0.2497(5) 0.054(6) Uani C
C8 1.0222(9) 0.8998(7) 0.2179(5) 0.068(7) Uani C
C9 1.0851(8) 0.9869(7) 0.2163(6) 0.071(8) Uani C
C10 1.0521(8) 1.0515(6) 0.2472(5) 0.061(6) Uani C
C11 0.9557(7) 1.0300(5) 0.2783(4) 0.044(5) Uani C
N12 0.5212(6) 0.8872(4) 0.2337(4) 0.050(4) Uani N
C13 0.4549(9) 0.9193(6) 0.1859(5) 0.062(6) Uani C
C14 0.3691(10) 0.8591(7) 0.1176(7) 0.101(9) Uani C
C15 0.4122(8) 0.7788(7) 0.1270(7) 0.087(8) Uani C
C16 0.4931(8) 0.7924(5) 0.2075(6) 0.067(7) Uani C
B20 0.6944(8) 1.1644(5) 0.3606(5) 0.037(5) Uani B
N21 0.6992(5) 1.0582(3) 0.2572(3) 0.034(3) Uani N
N22 0.7234(5) 1.1444(3) 0.2844(3) 0.033(4) Uani N
C23 0.7604(6) 1.1991(5) 0.2335(4) 0.038(5) Uani C
C24 0.7606(7) 1.1477(5) 0.1701(4) 0.045(5) Uani C
C25 0.7230(6) 1.0610(5) 0.1865(4) 0.040(5) Uani C
C26 0.7926(8) 1.2968(5) 0.2457(5) 0.055(6) Uani C
C27 0.7089(8) 0.9815(5) 0.1353(4) 0.055(6) Uani C
N31 0.5298(5) 1.0212(4) 0.3506(3) 0.039(4) Uani N
N32 0.5646(5) 1.1119(3) 0.3549(3) 0.034(3) Uani N
C33 0.4746(7) 1.1402(5) 0.3592(4) 0.042(5) Uani C
C34 0.3804(7) 1.0674(6) 0.3571(5) 0.053(5) Uani C
C35 0.4174(7) 0.9942(5) 0.3531(4) 0.051(5) Uani C
C36 0.4827(7) 1.2349(5) 0.3628(5) 0.056(6) Uani C
C37 0.3455(8) 0.9005(6) 0.3521(6) 0.070(6) Uani C
N41 0.7645(5) 1.0475(3) 0.4288(3) 0.033(4) Uani N
N42 0.7706(5) 1.1350(3) 0.4275(3) 0.032(4) Uani N
C43 0.8439(6) 1.1813(5) 0.4925(4) 0.039(5) Uani C
C44 0.8870(7) 1.1238(5) 0.5366(4) 0.045(5) Uani C
C45 0.8359(7) 1.0415(5) 0.4952(4) 0.041(5) Uani C
C46 0.8680(7) 1.2776(5) 0.5113(5) 0.057(6) Uani C
C47 0.8532(8) 0.9568(6) 0.5186(5) 0.062(6) Uani C
B50 0.3359(7) 0.4483(5) 0.1926(4) 0.031(5) Uani B
C51 0.3157(6) 0.4385(4) 0.2804(4) 0.030(4) Uani C
C52 0.3702(6) 0.5080(4) 0.3379(4) 0.031(4) Uani C
C53 0.3490(6) 0.5061(4) 0.4104(4) 0.036(4) Uani C
C54 0.2721(6) 0.4317(5) 0.4300(4) 0.037(5) Uani C
C55 0.2169(6) 0.3608(4) 0.3749(4) 0.033(4) Uani C
C56 0.2387(6) 0.3635(4) 0.3010(4) 0.033(4) Uani C
C57 0.4100(8) 0.5849(5) 0.4686(5) 0.050(6) Uani C
C58 0.1352(8) 0.2785(5) 0.3936(5) 0.051(6) Uani C
C61 0.2546(6) 0.5053(4) 0.1488(4) 0.030(4) Uani C
C62 0.2027(6) 0.5534(4) 0.1874(4) 0.036(4) Uani C
C63 0.1377(6) 0.6037(4) 0.1505(5) 0.039(5) Uani C
C64 0.1216(6) 0.6095(4) 0.0723(5) 0.039(5) Uani C
C65 0.1724(6) 0.5637(4) 0.0321(4) 0.036(4) Uani C
C66 0.2345(6) 0.5119(4) 0.0692(4) 0.035(4) Uani C
C67 0.0897(8) 0.6540(6) 0.1986(6) 0.055(6) Uani C
C68 0.1655(7) 0.5758(6) -0.0516(5) 0.051(5) Uani C
C71 0.2964(6) 0.3504(4) 0.1463(4) 0.031(4) Uani C
C72 0.1822(7) 0.3054(5) 0.1096(4) 0.038(5) Uani C
C73 0.1456(7) 0.2204(5) 0.0730(4) 0.041(5) Uani C
C74 0.2266(8) 0.1768(5) 0.0724(4) 0.046(6) Uani C
C75 0.3411(7) 0.2192(5) 0.1073(4) 0.043(5) Uani C
C76 0.3752(6) 0.3044(5) 0.1434(4) 0.039(5) Uani C
C77 0.0228(9) 0.1751(6) 0.0328(5) 0.058(6) Uani C
C78 0.4298(10) 0.1739(6) 0.1089(6) 0.065(7) Uani C
C81 0.4745(6) 0.5011(4) 0.1978(4) 0.032(4) Uani C
C82 0.5623(7) 0.4884(5) 0.2565(4) 0.038(5) Uani C
C83 0.6808(7) 0.5296(5) 0.2618(4) 0.039(5) Uani C
C84 0.7162(7) 0.5849(5) 0.2076(4) 0.042(5) Uani C
C85 0.6317(7) 0.5994(5) 0.1495(4) 0.038(5) Uani C
C86 0.5137(6) 0.5583(5) 0.1451(4) 0.037(4) Uani C
C87 0.7696(7) 0.5167(6) 0.3268(5) 0.051(6) Uani C
C88 0.6664(8) 0.6588(6) 0.0900(5) 0.053(6) Uani C
F51 0.5150(4) 0.6280(3) 0.4624(3) 0.063(3) Uani F
F52 0.3531(5) 0.6421(4) 0.4621(4) 0.106(5) Uani F
F53 0.4241(5) 0.5625(3) 0.5413(3) 0.083(4) Uani F
F54 0.0339(5) 0.2514(3) 0.3428(3) 0.085(4) Uani F
F55 0.1761(5) 0.2103(3) 0.3927(4) 0.093(5) Uani F
F56 0.1158(5) 0.2846(4) 0.4622(3) 0.095(4) Uani F
F61 0.0381(7) 0.6070(5) 0.2471(4) 0.125(7) Uani F
F62 0.1690(5) 0.7230(5) 0.2388(4) 0.136(6) Uani F
F63 0.0070(5) 0.6820(4) 0.1589(4) 0.099(5) Uani F
F64 0.2557(5) 0.6401(5) -0.0608(3) 0.123(5) Uani F
F65 0.0717(5) 0.5956(3) -0.0867(3) 0.075(4) Uani F
F66 0.1605(5) 0.5042(4) -0.0919(3) 0.085(5) Uani F
F71 -0.0228(7) 0.0987(5) 0.0469(7) 0.221(9) Uani F
F72 -0.0509(6) 0.2130(6) 0.0477(6) 0.164(7) Uani F
F73 -0.0023(6) 0.1751(9) -0.0381(4) 0.209(10) Uani F
F74 0.3980(6) 0.1061(5) 0.0607(5) 0.162(7) Uani F
F75 0.4720(7) 0.1540(5) 0.1740(4) 0.129(7) Uani F
F76 0.5248(7) 0.2240(5) 0.0887(5) 0.146(8) Uani F
F81 0.7336(4) 0.4423(4) 0.3604(3) 0.076(4) Uani F
F82 0.8015(6) 0.5793(4) 0.3840(3) 0.113(5) Uani F
F83 0.8635(4) 0.5103(4) 0.3077(3) 0.088(4) Uani F
F84 0.7686(6) 0.6694(5) 0.0795(4) 0.124(6) Uani F
F85 0.6603(8) 0.7361(4) 0.1010(5) 0.145(8) Uani F
F86 0.6003(7) 0.6311(6) 0.0206(4) 0.167(7) Uani F
H3a 0.665 0.744 0.394 0.0894 Uiso H
H3b 0.726 0.728 0.329 0.0894 Uiso H
H3c 0.801 0.775 0.410 0.0894 Uiso H
H7 0.886 0.816 0.252 0.0668 Uiso H
H8 1.046 0.855 0.196 0.0868 Uiso H
H9 1.151 1.002 0.193 0.0865 Uiso H
H10 1.096 1.112 0.247 0.0713 Uiso H
H11 0.932 1.076 0.298 0.0545 Uiso H
H13 0.460 0.980 0.194 0.0704 Uiso H
H14a 0.290 0.845 0.122 0.1041 Uiso H
H14b 0.376 0.883 0.070 0.1041 Uiso H
H15a 0.455 0.776 0.089 0.0883 Uiso H
H15b 0.348 0.726 0.121 0.0883 Uiso H
H16a 0.563 0.779 0.206 0.0755 Uiso H
H16b 0.454 0.756 0.241 0.0755 Uiso H
H20 0.707 1.226 0.369 0.0492 Uiso H
H24 0.783 1.168 0.124 0.0561 Uiso H
H26a 0.816 1.323 0.202 0.0669 Uiso H
H26b 0.727 1.312 0.253 0.0669 Uiso H
H26c 0.856 1.318 0.291 0.0669 Uiso H
H27a 0.732 1.000 0.089 0.0674 Uiso H
H27b 0.757 0.949 0.161 0.0674 Uiso H
H27c 0.629 0.945 0.123 0.0674 Uiso H
H34 0.303 1.067 0.358 0.0624 Uiso H
H36a 0.409 1.241 0.365 0.0699 Uiso H
H36b 0.541 1.266 0.408 0.0699 Uiso H
H36c 0.504 1.259 0.318 0.0699 Uiso H
H37a 0.268 0.897 0.354 0.0786 Uiso H
H37b 0.343 0.868 0.306 0.0786 Uiso H
H37c 0.380 0.876 0.396 0.0786 Uiso H
H44 0.942 1.138 0.586 0.0552 Uiso H
H46a 0.923 1.297 0.560 0.0638 Uiso H
H46b 0.900 1.309 0.472 0.0638 Uiso H
H46c 0.797 1.288 0.513 0.0638 Uiso H
H47a 0.908 0.968 0.568 0.0747 Uiso H
H47b 0.780 0.916 0.522 0.0747 Uiso H
H47c 0.883 0.933 0.481 0.0747 Uiso H
H52 0.425 0.560 0.326 0.0425 Uiso H
H54 0.257 0.430 0.481 0.0495 Uiso H
H56 0.200 0.313 0.264 0.0448 Uiso H
H62 0.212 0.551 0.242 0.0446 Uiso H
H64 0.076 0.644 0.047 0.0472 Uiso H
H66 0.266 0.479 0.039 0.0473 Uiso H
H72 0.125 0.334 0.110 0.0497 Uiso H
H74 0.203 0.118 0.047 0.0588 Uiso H
H76 0.456 0.333 0.167 0.0511 Uiso H
H82 0.540 0.450 0.295 0.0503 Uiso H
H84 0.797 0.613 0.211 0.0513 Uiso H
H86 0.457 0.570 0.104 0.0495 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
B 0.001 0.001 'International Tables Vol. IV Table 2.2B'
F 0.017 0.010 'International Tables Vol. IV Table 2.2B'
N 0.006 0.003 'International Tables Vol. IV Table 2.2B'
O 0.011 0.006 'International Tables Vol. IV Table 2.2B'
W -0.849 6.872 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) W(1) C(4) 71.6(3)
C(1) W(1) C(5) 108.5(3)
C(1) W(1) N(12) 93.7(3)
C(1) W(1) N(21) 166.4(3)
C(1) W(1) N(31) 85.0(3)
C(1) W(1) N(41) 92.6(3)
C(4) W(1) C(5) 37.6(3)
C(4) W(1) N(12) 95.1(3)
C(4) W(1) N(21) 121.8(3)
C(4) W(1) N(31) 156.5(3)
C(4) W(1) N(41) 101.8(3)
C(5) W(1) N(12) 99.7(3)
C(5) W(1) N(21) 85.14(25)
C(5) W(1) N(31) 165.44(25)
C(5) W(1) N(41) 93.14(25)
N(12) W(1) N(21) 83.27(23)
N(12) W(1) N(31) 84.36(23)
N(12) W(1) N(41) 163.07(24)
N(21) W(1) N(31) 81.46(20)
N(21) W(1) N(41) 86.93(20)
N(31) W(1) N(41) 80.54(21)
W(1) C(1) O(2) 177.5(8)
W(1) C(4) C(3) 148.4(6)
W(1) C(4) C(5) 69.9(4)
C(3) C(4) C(5) 141.7(8)
W(1) C(5) C(4) 72.5(5)
W(1) C(5) C(6) 148.1(5)
C(4) C(5) C(6) 139.4(7)
C(5) C(6) C(7) 120.0(7)
C(5) C(6) C(11) 121.7(6)
C(7) C(6) C(11) 118.3(7)
C(6) C(7) C(8) 119.8(8)
C(7) C(8) C(9) 121.4(8)
C(8) C(9) C(10) 119.1(8)
C(9) C(10) C(11) 120.7(8)
C(6) C(11) C(10) 120.7(7)
W(1) N(12) C(13) 128.9(5)
W(1) N(12) C(16) 123.0(6)
C(13) N(12) C(16) 108.1(7)
N(12) C(13) C(14) 118.4(8)
C(13) C(14) C(15) 98.8(9)
C(14) C(15) C(16) 107.1(8)
N(12) C(16) C(15) 105.2(8)
N(22) B(20) N(32) 108.1(6)
N(22) B(20) N(42) 110.1(6)
N(32) B(20) N(42) 109.0(6)
W(1) N(21) N(22) 119.6(4)
W(1) N(21) C(25) 134.2(4)
N(22) N(21) C(25) 105.7(5)
B(20) N(22) N(21) 119.0(5)
B(20) N(22) C(23) 129.6(6)
N(21) N(22) C(23) 111.0(5)
N(22) C(23) C(24) 107.3(6)
N(22) C(23) C(26) 124.0(6)
C(24) C(23) C(26) 128.7(6)
C(23) C(24) C(25) 106.5(6)
N(21) C(25) C(24) 109.5(6)
N(21) C(25) C(27) 124.3(6)
C(24) C(25) C(27) 126.2(7)
W(1) N(31) N(32) 119.2(4)
W(1) N(31) C(35) 134.0(5)
N(32) N(31) C(35) 106.6(6)
B(20) N(32) N(31) 119.6(5)
B(20) N(32) C(33) 130.4(6)
N(31) N(32) C(33) 109.8(6)
N(32) C(33) C(34) 107.6(6)
N(32) C(33) C(36) 123.2(7)
C(34) C(33) C(36) 129.2(7)
C(33) C(34) C(35) 107.0(7)
N(31) C(35) C(34) 109.0(7)
N(31) C(35) C(37) 124.7(7)
C(34) C(35) C(37) 126.3(7)
W(1) N(41) N(42) 120.4(4)
W(1) N(41) C(45) 133.2(5)
N(42) N(41) C(45) 106.4(5)
B(20) N(42) N(41) 120.2(5)
B(20) N(42) C(43) 130.1(6)
N(41) N(42) C(43) 109.6(6)
N(42) C(43) C(44) 107.9(6)
N(42) C(43) C(46) 123.9(7)
C(44) C(43) C(46) 128.2(7)
C(43) C(44) C(45) 106.2(7)
N(41) C(45) C(44) 109.9(7)
N(41) C(45) C(47) 123.0(7)
C(44) C(45) C(47) 127.1(7)
C(51) B(50) C(61) 107.6(5)
C(51) B(50) C(71) 109.5(5)
C(51) B(50) C(81) 109.2(6)
C(61) B(50) C(71) 109.9(6)
C(61) B(50) C(81) 110.0(5)
C(71) B(50) C(81) 110.6(5)
B(50) C(51) C(52) 120.9(6)
B(50) C(51) C(56) 123.2(6)
C(52) C(51) C(56) 115.9(6)
C(51) C(52) C(53) 123.3(6)
C(52) C(53) C(54) 120.3(6)
C(52) C(53) C(57) 119.8(6)
C(54) C(53) C(57) 119.8(6)
C(53) C(54) C(55) 118.3(6)
C(54) C(55) C(56) 121.0(6)
C(54) C(55) C(58) 120.4(6)
C(56) C(55) C(58) 118.6(6)
C(51) C(56) C(55) 121.2(6)
C(53) C(57) F(51) 113.5(6)
C(53) C(57) F(52) 111.6(7)
C(53) C(57) F(53) 112.2(6)
F(51) C(57) F(52) 106.1(7)
F(51) C(57) F(53) 104.8(7)
F(52) C(57) F(53) 108.1(7)
C(55) C(58) F(54) 113.0(7)
C(55) C(58) F(55) 112.0(7)
C(55) C(58) F(56) 113.7(7)
F(54) C(58) F(55) 104.1(7)
F(54) C(58) F(56) 108.2(7)
F(55) C(58) F(56) 105.1(7)
B(50) C(61) C(62) 123.5(6)
B(50) C(61) C(66) 122.3(6)
C(62) C(61) C(66) 114.1(6)
C(61) C(62) C(63) 123.2(6)
C(62) C(63) C(64) 120.7(7)
C(62) C(63) C(67) 118.0(7)
C(64) C(63) C(67) 121.3(7)
C(63) C(64) C(65) 117.9(7)
C(64) C(65) C(66) 120.8(7)
C(64) C(65) C(68) 118.8(7)
C(66) C(65) C(68) 120.3(7)
C(61) C(66) C(65) 123.2(6)
C(63) C(67) F(61) 113.6(7)
C(63) C(67) F(62) 112.8(7)
C(63) C(67) F(63) 114.1(8)
F(61) C(67) F(62) 106.8(9)
F(61) C(67) F(63) 102.3(7)
F(62) C(67) F(63) 106.4(7)
C(65) C(68) F(64) 111.2(6)
C(65) C(68) F(65) 113.4(7)
C(65) C(68) F(66) 112.8(7)
F(64) C(68) F(65) 106.3(7)
F(64) C(68) F(66) 107.8(8)
F(65) C(68) F(66) 104.8(7)
B(50) C(71) C(72) 122.5(6)
B(50) C(71) C(76) 122.6(6)
C(72) C(71) C(76) 114.9(6)
C(71) C(72) C(73) 123.5(7)
C(72) C(73) C(74) 119.6(7)
C(72) C(73) C(77) 122.0(7)
C(74) C(73) C(77) 118.4(7)
C(73) C(74) C(75) 118.9(7)
C(74) C(75) C(76) 120.2(7)
C(74) C(75) C(78) 120.3(7)
C(76) C(75) C(78) 119.5(8)
C(71) C(76) C(75) 122.8(7)
C(73) C(77) F(71) 117.8(9)
C(73) C(77) F(72) 114.4(7)
C(73) C(77) F(73) 116.6(8)
F(71) C(77) F(72) 100.9(9)
F(71) C(77) F(73) 106.5(10)
F(72) C(77) F(73) 97.7(10)
C(75) C(78) F(74) 115.2(9)
C(75) C(78) F(75) 115.1(7)
C(75) C(78) F(76) 112.9(8)
F(74) C(78) F(75) 108.4(9)
F(74) C(78) F(76) 101.3(9)
F(75) C(78) F(76) 102.3(9)
B(50) C(81) C(82) 120.8(6)
B(50) C(81) C(86) 124.0(6)
C(82) C(81) C(86) 115.2(6)
C(81) C(82) C(83) 122.8(6)
C(82) C(83) C(84) 120.2(7)
C(82) C(83) C(87) 120.5(7)
C(84) C(83) C(87) 119.3(7)
C(83) C(84) C(85) 118.3(7)
C(84) C(85) C(86) 120.9(6)
C(84) C(85) C(88) 119.9(7)
C(86) C(85) C(88) 119.2(7)
C(81) C(86) C(85) 122.6(7)
C(83) C(87) F(81) 114.6(7)
C(83) C(87) F(82) 112.0(7)
C(83) C(87) F(83) 114.3(7)
F(81) C(87) F(82) 103.4(7)
F(81) C(87) F(83) 102.7(7)
F(82) C(87) F(83) 108.8(7)
C(85) C(88) F(84) 116.1(8)
C(85) C(88) F(85) 114.2(7)
C(85) C(88) F(86) 113.6(7)
F(84) C(88) F(85) 106.1(8)
F(84) C(88) F(86) 102.1(8)
F(85) C(88) F(86) 103.2(9)
C(57) F(51) F(52) 37.0(4)
C(57) F(51) F(53) 38.2(4)
F(52) F(51) F(53) 61.7(3)
C(57) F(52) F(51) 36.9(4)
C(57) F(52) F(53) 36.5(4)
F(51) F(52) F(53) 59.40(25)
C(57) F(53) F(51) 36.9(4)
C(57) F(53) F(52) 35.4(4)
F(51) F(53) F(52) 58.9(3)
C(58) F(54) F(55) 38.3(4)
C(58) F(54) F(56) 35.8(4)
F(55) F(54) F(56) 59.7(3)
C(58) F(55) F(54) 37.6(5)
C(58) F(55) F(56) 37.0(4)
F(54) F(55) F(56) 61.0(3)
C(58) F(56) F(54) 36.0(5)
C(58) F(56) F(55) 37.9(5)
F(54) F(56) F(55) 59.3(3)
C(67) F(61) F(62) 36.5(5)
C(67) F(61) F(63) 39.0(5)
F(62) F(61) F(63) 60.9(3)
C(67) F(62) F(61) 36.7(5)
C(67) F(62) F(63) 37.0(5)
F(61) F(62) F(63) 58.3(3)
C(67) F(63) F(61) 38.7(5)
C(67) F(63) F(62) 36.6(5)
F(61) F(63) F(62) 60.8(4)
C(68) F(64) F(65) 37.1(4)
C(68) F(64) F(66) 36.2(5)
F(65) F(64) F(66) 59.3(3)
C(68) F(65) F(64) 36.6(4)
C(68) F(65) F(66) 37.5(4)
F(64) F(65) F(66) 60.7(3)
C(68) F(66) F(64) 36.0(4)
C(68) F(66) F(65) 37.7(4)
F(64) F(66) F(65) 60.0(3)
C(77) F(71) F(72) 40.9(6)
C(77) F(71) F(73) 36.7(6)
F(72) F(71) F(73) 58.2(5)
C(77) F(72) F(71) 38.1(6)
C(77) F(72) F(73) 39.7(6)
F(71) F(72) F(73) 61.3(6)
C(77) F(73) F(71) 36.8(6)
C(77) F(73) F(72) 42.6(6)
F(71) F(73) F(72) 60.5(5)
C(78) F(74) F(75) 35.5(5)
C(78) F(74) F(76) 40.5(6)
F(75) F(74) F(76) 59.5(4)
C(78) F(75) F(74) 36.1(5)
C(78) F(75) F(76) 40.3(6)
F(74) F(75) F(76) 59.5(4)
C(78) F(76) F(74) 38.2(5)
C(78) F(76) F(75) 37.4(6)
F(74) F(76) F(75) 61.1(4)
C(87) F(81) F(82) 37.9(4)
C(87) F(81) F(83) 38.2(4)
F(82) F(81) F(83) 61.9(3)
C(87) F(82) F(81) 38.7(4)
C(87) F(82) F(83) 35.6(4)
F(81) F(82) F(83) 58.7(3)
C(87) F(83) F(81) 39.1(4)
C(87) F(83) F(82) 35.6(4)
F(81) F(83) F(82) 59.3(3)
C(88) F(84) F(85) 36.8(5)
C(88) F(84) F(86) 39.4(5)
F(85) F(84) F(86) 59.8(4)
C(88) F(85) F(84) 37.1(5)
C(88) F(85) F(86) 39.0(6)
F(84) F(85) F(86) 59.3(4)
C(88) F(86) F(84) 38.5(5)
C(88) F(86) F(85) 37.9(5)
F(84) F(86) F(85) 60.9(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
W(1) C(1) 1.986(9)
W(1) C(4) 2.063(8)
W(1) C(5) 2.031(7)
W(1) N(12) 2.135(7)
W(1) N(21) 2.224(5)
W(1) N(31) 2.222(6)
W(1) N(41) 2.166(6)
C(1) O(2) 1.135(10)
C(3) C(4) 1.473(11)
C(4) C(5) 1.320(11)
C(5) C(6) 1.447(11)
C(6) C(7) 1.412(10)
C(6) C(11) 1.384(11)
C(7) C(8) 1.369(13)
C(8) C(9) 1.379(16)
C(9) C(10) 1.372(13)
C(10) C(11) 1.385(11)
N(12) C(13) 1.280(14)
N(12) C(16) 1.490(10)
C(13) C(14) 1.516(14)
C(14) C(15) 1.535(17)
C(15) C(16) 1.531(15)
B(20) N(22) 1.538(9)
B(20) N(32) 1.553(10)
B(20) N(42) 1.530(11)
N(21) N(22) 1.374(7)
N(21) C(25) 1.359(9)
N(22) C(23) 1.334(9)
C(23) C(24) 1.388(10)
C(23) C(26) 1.490(10)
C(24) C(25) 1.384(10)
C(25) C(27) 1.496(10)
N(31) N(32) 1.378(8)
N(31) C(35) 1.341(10)
N(32) C(33) 1.345(9)
C(33) C(34) 1.368(11)
C(33) C(36) 1.488(11)
C(34) C(35) 1.390(12)
C(35) C(37) 1.491(12)
N(41) N(42) 1.382(7)
N(41) C(45) 1.340(10)
N(42) C(43) 1.347(9)
C(43) C(44) 1.379(11)
C(43) C(46) 1.494(11)
C(44) C(45) 1.389(11)
C(45) C(47) 1.491(11)
B(50) C(51) 1.649(10)
B(50) C(61) 1.646(10)
B(50) C(71) 1.638(10)
B(50) C(81) 1.650(10)
C(51) C(52) 1.392(9)
C(51) C(56) 1.402(9)
C(52) C(53) 1.380(9)
C(53) C(54) 1.388(9)
C(53) C(57) 1.504(10)
C(54) C(55) 1.382(10)
C(55) C(56) 1.408(9)
C(55) C(58) 1.494(10)
C(57) F(51) 1.306(9)
C(57) F(52) 1.310(10)
C(57) F(53) 1.345(10)
C(58) F(54) 1.318(11)
C(58) F(55) 1.339(11)
C(58) F(56) 1.310(9)
C(61) C(62) 1.402(10)
C(61) C(66) 1.403(10)
C(62) C(63) 1.387(11)
C(63) C(64) 1.378(11)
C(63) C(67) 1.496(11)
C(64) C(65) 1.385(10)
C(65) C(66) 1.382(10)
C(65) C(68) 1.502(11)
C(67) F(61) 1.307(11)
C(67) F(62) 1.302(11)
C(67) F(63) 1.316(11)
C(68) F(64) 1.313(10)
C(68) F(65) 1.327(10)
C(68) F(66) 1.320(11)
C(71) C(72) 1.379(10)
C(71) C(76) 1.402(10)
C(72) C(73) 1.394(10)
C(73) C(74) 1.391(11)
C(73) C(77) 1.478(13)
C(74) C(75) 1.368(12)
C(75) C(76) 1.396(10)
C(75) C(78) 1.490(12)
C(77) F(71) 1.237(11)
C(77) F(72) 1.312(12)
C(77) F(73) 1.237(12)
C(78) F(74) 1.275(11)
C(78) F(75) 1.257(12)
C(78) F(76) 1.337(14)
C(81) C(82) 1.403(11)
C(81) C(86) 1.391(9)
C(82) C(83) 1.398(11)
C(83) C(84) 1.380(10)
C(83) C(87) 1.480(12)
C(84) C(85) 1.382(12)
C(85) C(86) 1.394(10)
C(85) C(88) 1.491(10)
C(87) F(81) 1.343(10)
C(87) F(82) 1.321(10)
C(87) F(83) 1.319(10)
C(88) F(84) 1.285(10)
C(88) F(85) 1.278(11)
C(88) F(86) 1.309(12)
F(51) F(52) 2.091(7)
F(51) F(53) 2.101(7)
F(52) F(53) 2.150(9)
F(54) F(55) 2.095(8)
F(54) F(56) 2.129(8)
F(55) F(56) 2.103(9)
F(61) F(62) 2.095(11)
F(61) F(63) 2.042(9)
F(62) F(63) 2.096(9)
F(64) F(65) 2.113(8)
F(64) F(66) 2.127(9)
F(65) F(66) 2.097(8)
F(71) F(72) 1.967(13)
F(71) F(73) 1.982(14)
F(72) F(73) 1.921(12)
F(74) F(75) 2.054(10)
F(74) F(76) 2.021(12)
F(75) F(76) 2.021(11)
F(81) F(82) 2.092(8)
F(81) F(83) 2.080(7)
F(82) F(83) 2.147(9)
F(84) F(85) 2.049(9)
F(84) F(86) 2.018(11)
F(85) F(86) 2.027(12)
