#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/34/4113498.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_4113498
loop_
_publ_author_name
'W. C. Peter Tsang'
'Kai C. Hultzsch'
'John B. Alexander'
'Peter J. Bonitatebus'
'Richard R. Schrock'
'Amir H. Hoveyda'
_publ_section_title
;
 Alkylidene and Metalacyclic Complexes of Tungsten that Contain a Chiral
 Biphenoxide Ligand. Synthesis, Asymmetric Ring-Closing Metathesis, and
 Mechanistic Investigations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2652
_journal_page_last               2666
_journal_paper_doi               10.1021/ja0210603
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C50 H65 N O2 W'
_chemical_formula_weight         895.88
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.5690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2675(15)
_cell_length_b                   19.8014(14)
_cell_length_c                   22.5546(15)
_cell_measurement_temperature    293(2)
_cell_volume                     9115.3(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15311
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.4624
_exptl_absorpt_correction_T_min  0.3419
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             3696
_refine_diff_density_max         1.411
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+189.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                4697
_reflns_number_total             5241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0210603_s1.cif
_cod_data_source_block           Compound16
_cod_depositor_comments
;

2021-08-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C400 H520 N8 O16 W8'
_cod_original_formula_units_Z            1
_cod_database_code               4113498
loop_
_symmetry_equiv_pos_as_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'
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 0.20432(3) 0.34958(3) 0.12922(3) 0.0321(2) Uani 1 1 d .
O1 O 0.1439(4) 0.3869(5) 0.1656(4) 0.030(2) Uani 1 1 d .
O2 O 0.1432(4) 0.3328(5) 0.0422(4) 0.035(2) Uani 1 1 d .
C19 C 0.0404(6) 0.3608(6) 0.0439(6) 0.029(3) Uani 1 1 d .
C1 C 0.2602(6) 0.4344(7) 0.1846(6) 0.034(4) Uiso 1 1 d .
H1A H 0.2377 0.4771 0.1704 0.041 Uiso 1 1 calc R
H1B H 0.2730 0.4288 0.2307 0.041 Uiso 1 1 calc R
N1 N 0.2474(5) 0.2828(6) 0.1734(5) 0.037(3) Uani 1 1 d .
C42 C 0.3306(7) 0.2125(9) 0.2572(7) 0.043(4) Uani 1 1 d .
C2 C 0.2797(7) 0.3890(10) 0.1007(8) 0.061(5) Uani 1 1 d .
H2A H 0.3053 0.3537 0.0921 0.074 Uiso 1 1 calc R
H2B H 0.2624 0.4196 0.0642 0.074 Uiso 1 1 calc R
C16 C 0.0218(7) 0.2238(6) 0.1519(7) 0.032(3) Uani 1 1 d .
C41 C 0.3501(8) 0.1488(12) 0.2814(7) 0.063(5) Uani 1 1 d .
H41A H 0.3886 0.1440 0.3183 0.076 Uiso 1 1 calc R
C23 C 0.0609(6) 0.3871(7) -0.0522(6) 0.036(4) Uani 1 1 d .
C37 C 0.2718(7) 0.2187(7) 0.2020(7) 0.031(3) Uani 1 1 d .
C24 C 0.0822(6) 0.3611(6) 0.0101(6) 0.027(3) Uani 1 1 d .
C31 C 0.1292(7) 0.2975(9) 0.3406(6) 0.054(5) Uani 1 1 d .
H31A H 0.0833 0.3009 0.3314 0.081 Uiso 1 1 calc R
H31B H 0.1542 0.3172 0.3821 0.081 Uiso 1 1 calc R
H31C H 0.1410 0.2508 0.3410 0.081 Uiso 1 1 calc R
C18 C 0.0548(6) 0.3162(7) 0.1018(6) 0.026(3) Uani 1 1 d .
C20 C -0.0194(6) 0.3949(7) 0.0182(6) 0.033(3) Uani 1 1 d .
C33 C 0.1010(7) 0.3814(8) -0.0940(6) 0.040(4) Uani 1 1 d .
C38 C 0.2344(7) 0.1604(9) 0.1729(6) 0.043(4) Uani 1 1 d .
C17 C 0.0174(6) 0.2592(7) 0.0974(6) 0.031(3) Uani 1 1 d .
C25 C -0.1015(6) 0.4667(8) -0.0694(7) 0.043(4) Uani 1 1 d .
H25A H -0.1230 0.4663 -0.0401 0.065 Uiso 1 1 calc R
H25B H -0.1297 0.4470 -0.1099 0.065 Uiso 1 1 calc R
H25C H -0.0915 0.5124 -0.0764 0.065 Uiso 1 1 calc R
C21 C -0.0390(6) 0.4264(7) -0.0409(6) 0.031(3) Uani 1 1 d .
C29 C 0.1437(6) 0.3350(7) 0.2886(6) 0.040(4) Uani 1 1 d .
C22 C 0.0005(6) 0.4201(7) -0.0755(6) 0.031(3) Uani 1 1 d .
H22A H -0.0143 0.4391 -0.1166 0.037 Uiso 1 1 calc R
C46 C 0.1708(7) 0.1668(8) 0.1133(7) 0.046(4) Uani 1 1 d .
H46A H 0.1505 0.2095 0.1171 0.056 Uiso 1 1 calc R
C14 C 0.1037(6) 0.3059(7) 0.2211(6) 0.029(3) Uani 1 1 d .
C32 C 0.2176(6) 0.3280(8) 0.3055(6) 0.051(5) Uani 1 1 d .
H32A H 0.2418 0.3465 0.3478 0.076 Uiso 1 1 calc R
H32B H 0.2285 0.3521 0.2743 0.076 Uiso 1 1 calc R
H32C H 0.2285 0.2812 0.3052 0.076 Uiso 1 1 calc R
C28 C -0.0165(7) 0.1619(7) 0.1496(6) 0.041(4) Uani 1 1 d .
H28A H -0.0432 0.1509 0.1054 0.061 Uiso 1 1 calc R
H28B H -0.0440 0.1696 0.1726 0.061 Uiso 1 1 calc R
H28C H 0.0129 0.1252 0.1693 0.061 Uiso 1 1 calc R
C13 C 0.1011(6) 0.3355(6) 0.1633(6) 0.029(3) Uani 1 1 d .
C40 C 0.3147(9) 0.0918(11) 0.2529(8) 0.061(5) Uani 1 1 d .
H40A H 0.3300 0.0492 0.2695 0.074 Uiso 1 1 calc R
C15 C 0.0646(6) 0.2493(7) 0.2123(6) 0.036(4) Uani 1 1 d .
H15A H 0.0668 0.2263 0.2491 0.044 Uiso 1 1 calc R
C26 C -0.0624(6) 0.4000(8) 0.0560(6) 0.045(4) Uani 1 1 d .
H26A H -0.1014 0.4250 0.0312 0.068 Uiso 1 1 calc R
H26B H -0.0389 0.4227 0.0963 0.068 Uiso 1 1 calc R
H26C H -0.0743 0.3555 0.0643 0.068 Uiso 1 1 calc R
C34 C 0.1227(8) 0.3085(9) -0.0957(8) 0.064(5) Uani 1 1 d .
H34A H 0.1481 0.2934 -0.0524 0.096 Uiso 1 1 calc R
H34B H 0.1489 0.3062 -0.1207 0.096 Uiso 1 1 calc R
H34C H 0.0848 0.2802 -0.1151 0.096 Uiso 1 1 calc R
C30 C 0.1236(8) 0.4082(8) 0.2890(7) 0.057(5) Uani 1 1 d .
H30A H 0.0773 0.4105 0.2782 0.085 Uiso 1 1 calc R
H30B H 0.1337 0.4333 0.2577 0.085 Uiso 1 1 calc R
H30C H 0.1469 0.4271 0.3312 0.085 Uiso 1 1 calc R
C43 C 0.3718(7) 0.2743(9) 0.2875(7) 0.054(5) Uani 1 1 d .
H43A H 0.3434 0.3141 0.2733 0.065 Uiso 1 1 calc R
C39 C 0.2559(8) 0.0987(9) 0.1992(8) 0.052(4) Uani 1 1 d .
H39A H 0.2310 0.0606 0.1809 0.063 Uiso 1 1 calc R
C36 C 0.0603(7) 0.4030(10) -0.1651(6) 0.067(6) Uani 1 1 d .
H36A H 0.0868 0.3988 -0.1897 0.101 Uiso 1 1 calc R
H36B H 0.0466 0.4491 -0.1660 0.101 Uiso 1 1 calc R
H36C H 0.0225 0.3745 -0.1835 0.101 Uiso 1 1 calc R
C35 C 0.1613(7) 0.4271(9) -0.0683(7) 0.059(5) Uani 1 1 d .
H35A H 0.1879 0.4153 -0.0243 0.089 Uiso 1 1 calc R
H35B H 0.1477 0.4733 -0.0703 0.089 Uiso 1 1 calc R
H35C H 0.1862 0.4213 -0.0942 0.089 Uiso 1 1 calc R
C3 C 0.3173(7) 0.4256(8) 0.1645(6) 0.045(4) Uani 1 1 d .
H3A H 0.3461 0.3918 0.1939 0.054 Uiso 1 1 calc R
C27 C -0.0323(7) 0.2338(8) 0.0305(6) 0.049(4) Uani 1 1 d .
H27A H -0.0305 0.2626 -0.0030 0.073 Uiso 1 1 calc R
H27B H -0.0757 0.2347 0.0298 0.073 Uiso 1 1 calc R
H27C H -0.0214 0.1884 0.0236 0.073 Uiso 1 1 calc R
C5 C 0.3217(8) 0.5432(10) 0.1217(9) 0.063(5) Uani 1 1 d .
C4 C 0.3619(7) 0.4859(9) 0.1652(8) 0.059(5) Uani 1 1 d .
C48 C 0.1817(8) 0.1698(9) 0.0512(7) 0.065(5) Uani 1 1 d .
H48A H 0.2125 0.2050 0.0543 0.097 Uiso 1 1 calc R
H48B H 0.1409 0.1791 0.0156 0.097 Uiso 1 1 calc R
H48C H 0.1986 0.1273 0.0442 0.097 Uiso 1 1 calc R
C45 C 0.4258(8) 0.2821(10) 0.2652(9) 0.072(5) Uani 1 1 d .
H45A H 0.4079 0.2836 0.2187 0.108 Uiso 1 1 calc R
H45B H 0.4553 0.2446 0.2801 0.108 Uiso 1 1 calc R
H45C H 0.4491 0.3233 0.2822 0.108 Uiso 1 1 calc R
C12 C 0.4153(8) 0.4598(11) 0.1434(9) 0.083(6) Uani 1 1 d .
H12A H 0.4435 0.4964 0.1435 0.125 Uiso 1 1 calc R
H12B H 0.3949 0.4414 0.1005 0.125 Uiso 1 1 calc R
H12C H 0.4405 0.4252 0.1726 0.125 Uiso 1 1 calc R
C11 C 0.3956(9) 0.5109(10) 0.2341(8) 0.077(6) Uani 1 1 d .
H11A H 0.4235 0.5484 0.2354 0.116 Uiso 1 1 calc R
H11B H 0.4215 0.4752 0.2610 0.116 Uiso 1 1 calc R
H11C H 0.3633 0.5251 0.2496 0.116 Uiso 1 1 calc R
C6 C 0.2919(10) 0.5943(11) 0.1444(11) 0.085(6) Uani 1 1 d .
H6A H 0.2970 0.5938 0.1874 0.102 Uiso 1 1 calc R
C47 C 0.1206(9) 0.1094(10) 0.1078(10) 0.089(6) Uani 1 1 d .
H47A H 0.0815 0.1160 0.0694 0.133 Uiso 1 1 calc R
H47B H 0.1099 0.1105 0.1450 0.133 Uiso 1 1 calc R
H47C H 0.1395 0.0664 0.1056 0.133 Uiso 1 1 calc R
C44 C 0.3991(9) 0.2718(11) 0.3610(7) 0.088(7) Uani 1 1 d .
H44A H 0.4248 0.3115 0.3784 0.133 Uiso 1 1 calc R
H44B H 0.4261 0.2324 0.3761 0.133 Uiso 1 1 calc R
H44C H 0.3636 0.2699 0.3748 0.133 Uiso 1 1 calc R
C7 C 0.2549(12) 0.6455(16) 0.1034(19) 0.126(11) Uani 1 1 d .
H7A H 0.2360 0.6790 0.1193 0.151 Uiso 1 1 calc R
C8 C 0.2467(16) 0.646(2) 0.041(2) 0.159(18) Uani 1 1 d .
H8A H 0.2191 0.6786 0.0133 0.191 Uiso 1 1 calc R
C9 C 0.2776(14) 0.6014(18) 0.0162(14) 0.132(12) Uani 1 1 d .
H9A H 0.2757 0.6058 -0.0256 0.158 Uiso 1 1 calc R
C10 C 0.3121(11) 0.5485(12) 0.0570(10) 0.093(7) Uani 1 1 d .
H10A H 0.3297 0.5150 0.0398 0.111 Uiso 1 1 calc R
C10B C -0.0367(13) 0.0212(13) -0.0126(18) 0.158(13) Uani 1 1 d .
C20B C -0.080(4) 0.062(2) -0.0783(17) 0.42(5) Uani 1 1 d .
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_3
N1 W1 O2 117.9(4) .
N1 W1 O1 111.4(4) .
O2 W1 O1 99.6(3) .
N1 W1 C1 101.9(5) .
O2 W1 C1 137.2(5) .
O1 W1 C1 78.5(4) .
N1 W1 C2 97.6(6) .
O2 W1 C2 94.3(5) .
O1 W1 C2 136.4(5) .
C1 W1 C2 63.7(6) .
C13 O1 W1 106.5(7) .
C24 O2 W1 127.8(7) .
C20 C19 C24 119.7(11) .
C20 C19 C18 118.8(11) .
C24 C19 C18 120.8(11) .
C3 C1 W1 95.5(8) .
C37 N1 W1 167.9(10) .
C41 C42 C37 117.9(16) .
C41 C42 C43 121.5(15) .
C37 C42 C43 120.6(14) .
C3 C2 W1 95.2(9) .
C17 C16 C15 117.3(12) .
C17 C16 C28 123.5(13) .
C15 C16 C28 119.2(12) .
C42 C41 C40 122.3(15) .
C24 C23 C22 116.1(12) .
C24 C23 C33 123.1(12) .
C22 C23 C33 120.8(12) .
C42 C37 C38 120.3(14) .
C42 C37 N1 121.9(14) .
C38 C37 N1 117.8(12) .
O2 C24 C23 123.2(11) .
O2 C24 C19 115.9(10) .
C23 C24 C19 120.9(11) .
C17 C18 C13 118.3(12) .
C17 C18 C19 120.4(11) .
C13 C18 C19 120.8(12) .
C21 C20 C19 120.2(12) .
C21 C20 C26 119.1(12) .
C19 C20 C26 120.7(11) .
C34 C33 C35 109.3(13) .
C34 C33 C23 110.5(12) .
C35 C33 C23 111.2(11) .
C34 C33 C36 107.1(13) .
C35 C33 C36 106.8(13) .
C23 C33 C36 111.7(11) .
C39 C38 C37 119.3(13) .
C39 C38 C46 120.1(16) .
C37 C38 C46 120.6(14) .
C18 C17 C16 121.5(12) .
C18 C17 C27 120.6(12) .
C16 C17 C27 117.9(12) .
C20 C21 C22 118.3(12) .
C20 C21 C25 122.3(12) .
C22 C21 C25 119.4(12) .
C30 C29 C31 107.8(12) .
C30 C29 C14 108.0(11) .
C31 C29 C14 111.2(12) .
C30 C29 C32 111.9(13) .
C31 C29 C32 107.3(11) .
C14 C29 C32 110.6(11) .
C21 C22 C23 124.1(12) .
C48 C46 C38 112.6(12) .
C48 C46 C47 109.2(14) .
C38 C46 C47 113.3(14) .
C15 C14 C13 114.3(12) .
C15 C14 C29 122.0(11) .
C13 C14 C29 123.6(12) .
O1 C13 C14 119.9(11) .
O1 C13 C18 117.3(11) .
C14 C13 C18 122.7(12) .
C41 C40 C39 119.3(17) .
C14 C15 C16 125.0(12) .
C45 C43 C42 110.9(14) .
C45 C43 C44 110.3(14) .
C42 C43 C44 111.8(15) .
C38 C39 C40 120.9(17) .
C1 C3 C2 97.2(11) .
C1 C3 C4 121.2(13) .
C2 C3 C4 118.9(13) .
C10 C5 C6 115(2) .
C10 C5 C4 122(2) .
C6 C5 C4 122.5(17) .
C11 C4 C5 109.7(16) .
C11 C4 C12 107.9(14) .
C5 C4 C12 111.8(14) .
C11 C4 C3 108.4(13) .
C5 C4 C3 110.9(12) .
C12 C4 C3 108.1(15) .
C7 C6 C5 121(2) .
C8 C7 C6 120(4) .
C7 C8 C9 122(4) .
C8 C9 C10 117(3) .
C5 C10 C9 124(3) .
C20B C10B C10B 133(5) 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N1 1.702(12) .
W1 O2 1.919(8) .
W1 O1 1.978(8) .
W1 C1 2.165(13) .
W1 C2 2.167(15) .
O1 C13 1.380(14) .
O2 C24 1.377(14) .
C19 C20 1.396(17) .
C19 C24 1.420(17) .
C19 C18 1.501(17) .
C1 C3 1.520(18) .
N1 C37 1.430(17) .
C42 C41 1.37(2) .
C42 C37 1.405(19) .
C42 C43 1.52(2) .
C2 C3 1.53(2) .
C16 C17 1.384(18) .
C16 C15 1.407(18) .
C16 C28 1.482(18) .
C41 C40 1.38(2) .
C23 C24 1.390(17) .
C23 C22 1.397(18) .
C23 C33 1.539(18) .
C37 C38 1.42(2) .
C31 C29 1.529(19) .
C18 C17 1.381(18) .
C18 C13 1.411(17) .
C20 C21 1.376(17) .
C20 C26 1.519(17) .
C33 C34 1.53(2) .
C33 C35 1.527(19) .
C33 C36 1.553(19) .
C38 C39 1.36(2) .
C38 C46 1.518(19) .
C17 C27 1.555(17) .
C25 C21 1.506(18) .
C21 C22 1.395(17) .
C29 C30 1.52(2) .
C29 C14 1.534(18) .
C29 C32 1.539(18) .
C46 C48 1.517(19) .
C46 C47 1.56(2) .
C14 C15 1.384(18) .
C14 C13 1.410(17) .
C40 C39 1.39(2) .
C43 C45 1.49(2) .
C43 C44 1.52(2) .
C3 C4 1.55(2) .
C5 C10 1.39(2) .
C5 C6 1.41(3) .
C5 C4 1.53(2) .
C4 C11 1.51(2) .
C4 C12 1.55(2) .
C6 C7 1.40(3) .
C7 C8 1.35(4) .
C8 C9 1.37(4) .
C9 C10 1.40(3) .
C10B C20B 1.62(5) .
C10B C10B 1.72(5) 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
N1 W1 O1 C13 -60.9(8)
O2 W1 O1 C13 64.3(8)
C1 W1 O1 C13 -159.2(8)
C2 W1 O1 C13 171.1(8)
N1 W1 O2 C24 141.1(10)
O1 W1 O2 C24 20.5(10)
C1 W1 O2 C24 -62.9(12)
C2 W1 O2 C24 -118.0(11)
N1 W1 C1 C3 73.5(9)
O2 W1 C1 C3 -85.0(10)
O1 W1 C1 C3 -176.8(9)
C2 W1 C1 C3 -19.2(9)
O2 W1 N1 C37 -28(4)
O1 W1 N1 C37 87(4)
C1 W1 N1 C37 169(4)
C2 W1 N1 C37 -127(4)
N1 W1 C2 C3 -80.5(10)
O2 W1 C2 C3 160.6(10)
O1 W1 C2 C3 51.8(13)
C1 W1 C2 C3 19.1(9)
C37 C42 C41 C40 1(2)
C43 C42 C41 C40 -177.2(14)
C41 C42 C37 C38 0.2(19)
C43 C42 C37 C38 178.3(12)
C41 C42 C37 N1 179.8(12)
C43 C42 C37 N1 -2(2)
W1 N1 C37 C42 -174(4)
W1 N1 C37 C38 5(5)
W1 O2 C24 C23 133.0(11)
W1 O2 C24 C19 -48.7(15)
C22 C23 C24 O2 -173.8(12)
C33 C23 C24 O2 5(2)
C22 C23 C24 C19 8.1(19)
C33 C23 C24 C19 -172.8(13)
C20 C19 C24 O2 173.0(11)
C18 C19 C24 O2 -16.0(17)
C20 C19 C24 C23 -8.7(19)
C18 C19 C24 C23 162.2(12)
C20 C19 C18 C17 64.5(17)
C24 C19 C18 C17 -106.5(14)
C20 C19 C18 C13 -107.9(14)
C24 C19 C18 C13 81.1(16)
C24 C19 C20 C21 3(2)
C18 C19 C20 C21 -168.5(12)
C24 C19 C20 C26 -175.1(12)
C18 C19 C20 C26 13.7(19)
C24 C23 C33 C34 50.5(18)
C22 C23 C33 C34 -130.4(14)
C24 C23 C33 C35 -71.0(18)
C22 C23 C33 C35 108.1(15)
C24 C23 C33 C36 169.8(14)
C22 C23 C33 C36 -11(2)
C42 C37 C38 C39 0.2(19)
N1 C37 C38 C39 -179.3(12)
C42 C37 C38 C46 179.8(12)
N1 C37 C38 C46 0.2(18)
C13 C18 C17 C16 4.0(18)
C19 C18 C17 C16 -168.6(12)
C13 C18 C17 C27 -177.4(12)
C19 C18 C17 C27 10.0(18)
C15 C16 C17 C18 1.7(19)
C28 C16 C17 C18 -179.1(12)
C15 C16 C17 C27 -176.9(12)
C28 C16 C17 C27 2.2(19)
C19 C20 C21 C22 3(2)
C26 C20 C21 C22 -178.7(12)
C19 C20 C21 C25 -177.0(12)
C26 C20 C21 C25 1(2)
C20 C21 C22 C23 -4(2)
C25 C21 C22 C23 176.5(13)
C24 C23 C22 C21 -2(2)
C33 C23 C22 C21 179.0(13)
C39 C38 C46 C48 -96.3(16)
C37 C38 C46 C48 84.1(16)
C39 C38 C46 C47 28.2(19)
C37 C38 C46 C47 -151.4(13)
C30 C29 C14 C15 -123.0(14)
C31 C29 C14 C15 -4.9(18)
C32 C29 C14 C15 114.2(14)
C30 C29 C14 C13 53.9(16)
C31 C29 C14 C13 172.0(12)
C32 C29 C14 C13 -68.8(17)
W1 O1 C13 C14 111.4(11)
W1 O1 C13 C18 -70.2(11)
C15 C14 C13 O1 -171.8(11)
C29 C14 C13 O1 11.0(18)
C15 C14 C13 C18 9.9(18)
C29 C14 C13 C18 -167.2(12)
C17 C18 C13 O1 171.4(10)
C19 C18 C13 O1 -16.1(17)
C17 C18 C13 C14 -10.3(19)
C19 C18 C13 C14 162.3(12)
C42 C41 C40 C39 -2(2)
C13 C14 C15 C16 -3.9(19)
C29 C14 C15 C16 173.4(12)
C17 C16 C15 C14 -2(2)
C28 C16 C15 C14 179.1(12)
C41 C42 C43 C45 80.8(17)
C37 C42 C43 C45 -97.2(17)
C41 C42 C43 C44 -43(2)
C37 C42 C43 C44 139.2(15)
C37 C38 C39 C40 -2(2)
C46 C38 C39 C40 178.7(13)
C41 C40 C39 C38 3(2)
W1 C1 C3 C2 24.9(11)
W1 C1 C3 C4 155.1(12)
W1 C2 C3 C1 -24.8(11)
W1 C2 C3 C4 -156.6(12)
C10 C5 C4 C11 148.2(16)
C6 C5 C4 C11 -32(2)
C10 C5 C4 C12 29(2)
C6 C5 C4 C12 -151.4(16)
C10 C5 C4 C3 -92.1(18)
C6 C5 C4 C3 88.0(19)
C1 C3 C4 C11 62.4(18)
C2 C3 C4 C11 -177.4(15)
C1 C3 C4 C5 -58.1(19)
C2 C3 C4 C5 62.1(19)
C1 C3 C4 C12 179.1(13)
C2 C3 C4 C12 -60.7(18)
C10 C5 C6 C7 1(3)
C4 C5 C6 C7 -179.3(17)
C5 C6 C7 C8 1(4)
C6 C7 C8 C9 -5(5)
C7 C8 C9 C10 8(5)
C6 C5 C10 C9 2(3)
C4 C5 C10 C9 -177.8(19)
C8 C9 C10 C5 -6(4)
