#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:29:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/12/7121259.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_7121259
loop_
_publ_author_name
'Ikeda, Hideaki'
'Nishi, Kohei'
'Tsurugi, Hayato'
'Mashima, Kazushi'
_publ_section_title
;
 Metathesis cleavage of an N[double bond, length as m-dash]N bond in
 benzo[c]cinnolines and azobenzenes by triply-bonded ditungsten complexes.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3709
_journal_page_last               3711
_journal_paper_doi               10.1039/c7cc08570b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H62 N2 O6 W2'
_chemical_formula_sum            'C36 H62 N2 O6 W2'
_chemical_formula_weight         986.60
_chemical_melting_point          140
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_update_record
;
2017-11-06 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.8126(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.8904(18)
_cell_length_b                   16.4256(14)
_cell_length_c                   13.4978(13)
_cell_measurement_reflns_used    6913
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     4009.2(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         3.153
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.782
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0122
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0170P)²+1.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0313
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                4347
_reflns_number_total             4601
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7cc08570b2.cif
_cod_data_source_block           W2-2
_cod_depositor_comments
'Adding full bibliography for 7121259--7121260.cif.'
_cod_database_code               7121259
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 1.00048(2) 0.74313(2) 0.34940(2) 0.01039(3) Uani 1 8 d .
O1 O 0.91592(7) 0.77368(7) 0.38748(9) 0.0191(2) Uani 1 8 d .
O2 O 1.05316(6) 0.66898(7) 0.45600(8) 0.0161(2) Uani 1 8 d .
O3 O 0.93061(6) 0.67983(6) 0.23209(8) 0.0143(2) Uani 1 8 d .
N1 N 1.04784(7) 0.83697(7) 0.36432(10) 0.0128(3) Uani 1 8 d .
C1 C 1.08008(9) 0.90824(9) 0.34437(11) 0.0132(3) Uani 1 8 d .
C2 C 1.15551(9) 0.92011(10) 0.39596(12) 0.0167(3) Uani 1 8 d .
C3 C 1.19279(9) 0.98866(10) 0.37881(13) 0.0185(3) Uani 1 8 d .
C4 C 1.15518(10) 1.04747(10) 0.30908(13) 0.0180(3) Uani 1 8 d .
C5 C 1.08037(9) 1.03790(9) 0.26028(12) 0.0160(3) Uani 1 8 d .
C6 C 1.04064(9) 0.96926(9) 0.27598(12) 0.0128(3) Uani 1 8 d .
C7 C 0.87761(10) 0.83259(10) 0.43250(12) 0.0179(3) Uani 1 8 d .
C8 C 0.92478(10) 0.90841(10) 0.46765(13) 0.0212(4) Uani 1 8 d .
C9 C 0.80647(11) 0.85437(12) 0.34895(15) 0.0291(4) Uani 1 8 d .
C10 C 0.85843(11) 0.79140(11) 0.52283(13) 0.0235(4) Uani 1 8 d .
C11 C 1.06684(10) 0.66801(10) 0.56734(12) 0.0178(3) Uani 1 8 d .
C12 C 1.07576(12) 0.75387(10) 0.61235(14) 0.0249(4) Uani 1 8 d .
C13 C 1.13843(10) 0.62066(11) 0.61122(14) 0.0255(4) Uani 1 8 d .
C14 C 1.00263(10) 0.62317(11) 0.59009(14) 0.0245(4) Uani 1 8 d .
C15 C 0.86754(9) 0.62547(10) 0.21367(12) 0.0167(3) Uani 1 8 d .
C16 C 0.88691(11) 0.54568(10) 0.16968(14) 0.0254(4) Uani 1 8 d .
C17 C 0.80186(10) 0.66832(12) 0.13945(14) 0.0272(4) Uani 1 8 d .
C18 C 0.85188(10) 0.60721(10) 0.31635(13) 0.0212(4) Uani 1 8 d .
H1 H 1.1814 0.88013 0.44363 0.0229 Uani 1 8 calc R
H2 H 1.24374 0.99558 0.41439 0.0248 Uani 1 8 calc R
H3 H 1.18069 1.0939 0.29504 0.0247 Uani 1 8 calc R
H4 H 1.05499 1.07929 0.2145 0.0223 Uani 1 8 calc R
H12A H 1.15017 0.61826 0.68679 0.0348 Uani 1 8 calc R
H12B H 1.13247 0.56528 0.58299 0.0348 Uani 1 8 calc R
H12C H 1.17871 0.64798 0.5921 0.0348 Uani 1 8 calc R
H13A H 1.08491 0.75096 0.68753 0.0343 Uani 1 8 calc R
H13B H 1.11761 0.78072 0.59671 0.0343 Uani 1 8 calc R
H13C H 1.0305 0.78509 0.58172 0.0343 Uani 1 8 calc R
H14A H 1.01028 0.62148 0.66503 0.0338 Uani 1 8 calc R
H14B H 0.9563 0.65169 0.55672 0.0338 Uani 1 8 calc R
H14C H 1.00003 0.5675 0.56314 0.0338 Uani 1 8 calc R
H16A H 0.83229 0.83007 0.55502 0.0320 Uani 1 8 calc R
H16B H 0.82672 0.74414 0.4974 0.0320 Uani 1 8 calc R
H16C H 0.90399 0.77356 0.57407 0.0320 Uani 1 8 calc R
H17A H 0.77858 0.89444 0.37635 0.0397 Uani 1 8 calc R
H17B H 0.81871 0.87742 0.28897 0.0397 Uani 1 8 calc R
H17C H 0.77645 0.80524 0.32788 0.0397 Uani 1 8 calc R
H18A H 0.8976 0.94736 0.49786 0.0290 Uani 1 8 calc R
H18B H 0.97093 0.8932 0.51961 0.0290 Uani 1 8 calc R
H18C H 0.93614 0.93338 0.40809 0.0290 Uani 1 8 calc R
H19A H 0.80932 0.57051 0.30418 0.0296 Uani 1 8 calc R
H19B H 0.8953 0.58129 0.36382 0.0296 Uani 1 8 calc R
H19C H 0.84099 0.65811 0.34689 0.0296 Uani 1 8 calc R
H21A H 0.75824 0.63304 0.12543 0.0381 Uani 1 8 calc R
H21B H 0.79191 0.71932 0.17067 0.0381 Uani 1 8 calc R
H21C H 0.81317 0.68017 0.0745 0.0381 Uani 1 8 calc R
H22A H 0.84479 0.50829 0.15682 0.0349 Uani 1 8 calc R
H22B H 0.89838 0.55648 0.10459 0.0349 Uani 1 8 calc R
H22C H 0.92999 0.52104 0.21939 0.0349 Uani 1 8 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
W1 W1 O1 120.88(4) yes 2_755 .
W1 W1 O2 126.89(4) yes 2_755 .
W1 W1 O3 53.42(4) yes 2_755 .
W1 W1 O3 47.99(3) yes 2_755 2_755
W1 W1 N1 88.32(5) yes 2_755 .
O1 W1 O2 105.09(5) yes . .
O1 W1 O3 86.44(5) yes . .
O1 W1 O3 159.51(5) yes . 2_755
O1 W1 N1 100.27(6) yes . .
O2 W1 O3 109.72(5) yes . .
O2 W1 O3 79.73(5) yes . 2_755
O2 W1 N1 109.36(5) yes . .
O3 W1 O3 73.29(4) yes . 2_755
O3 W1 N1 136.91(5) yes . .
O3 W1 N1 96.69(6) yes 2_755 .
W1 O1 C7 149.55(11) yes . .
W1 O2 C11 132.81(10) yes . .
W1 O3 W1 78.59(4) yes . 2_755
W1 O3 C15 139.89(10) yes . .
W1 O3 C15 141.46(9) yes 2_755 .
W1 N1 C1 162.87(11) yes . .
N1 C1 C2 117.48(13) yes . .
N1 C1 C6 123.17(14) yes . .
C2 C1 C6 119.35(15) yes . .
C1 C2 C3 121.47(14) yes . .
C2 C3 C4 119.56(15) yes . .
C3 C4 C5 119.61(16) yes . .
C4 C5 C6 122.41(14) yes . .
C1 C6 C5 117.54(14) yes . .
C1 C6 C6 125.52(15) yes . 2_755
C5 C6 C6 116.83(13) yes . 2_755
O1 C7 C8 111.07(15) yes . .
O1 C7 C9 106.71(13) yes . .
O1 C7 C10 107.63(13) yes . .
C8 C7 C9 110.42(14) yes . .
C8 C7 C10 111.45(13) yes . .
C9 C7 C10 109.41(16) yes . .
O2 C11 C12 111.64(13) yes . .
O2 C11 C13 106.30(15) yes . .
O2 C11 C14 107.49(12) yes . .
C12 C11 C13 109.50(14) yes . .
C12 C11 C14 111.66(17) yes . .
C13 C11 C14 110.10(14) yes . .
O3 C15 C16 108.52(15) yes . .
O3 C15 C17 107.49(13) yes . .
O3 C15 C18 109.27(12) yes . .
C16 C15 C17 112.48(13) yes . .
C16 C15 C18 108.38(14) yes . .
C17 C15 C18 110.65(15) yes . .
C1 C2 H1 119.259 no . .
C3 C2 H1 119.275 no . .
C2 C3 H2 120.226 no . .
C4 C3 H2 120.212 no . .
C3 C4 H3 120.192 no . .
C5 C4 H3 120.200 no . .
C4 C5 H4 118.803 no . .
C6 C5 H4 118.790 no . .
C7 C8 H18A 109.469 no . .
C7 C8 H18B 109.464 no . .
C7 C8 H18C 109.479 no . .
H18A C8 H18B 109.470 no . .
H18A C8 H18C 109.483 no . .
H18B C8 H18C 109.463 no . .
C7 C9 H17A 109.463 no . .
C7 C9 H17B 109.467 no . .
C7 C9 H17C 109.474 no . .
H17A C9 H17B 109.473 no . .
H17A C9 H17C 109.478 no . .
H17B C9 H17C 109.473 no . .
C7 C10 H16A 109.467 no . .
C7 C10 H16B 109.482 no . .
C7 C10 H16C 109.465 no . .
H16A C10 H16B 109.477 no . .
H16A C10 H16C 109.462 no . .
H16B C10 H16C 109.474 no . .
C11 C12 H13A 109.473 no . .
C11 C12 H13B 109.468 no . .
C11 C12 H13C 109.472 no . .
H13A C12 H13B 109.469 no . .
H13A C12 H13C 109.476 no . .
H13B C12 H13C 109.469 no . .
C11 C13 H12A 109.474 no . .
C11 C13 H12B 109.477 no . .
C11 C13 H12C 109.472 no . .
H12A C13 H12B 109.470 no . .
H12A C13 H12C 109.470 no . .
H12B C13 H12C 109.465 no . .
C11 C14 H14A 109.468 no . .
C11 C14 H14B 109.473 no . .
C11 C14 H14C 109.476 no . .
H14A C14 H14B 109.479 no . .
H14A C14 H14C 109.469 no . .
H14B C14 H14C 109.464 no . .
C15 C16 H22A 109.468 no . .
C15 C16 H22B 109.472 no . .
C15 C16 H22C 109.469 no . .
H22A C16 H22B 109.472 no . .
H22A C16 H22C 109.470 no . .
H22B C16 H22C 109.476 no . .
C15 C17 H21A 109.467 no . .
C15 C17 H21B 109.467 no . .
C15 C17 H21C 109.470 no . .
H21A C17 H21B 109.473 no . .
H21A C17 H21C 109.474 no . .
H21B C17 H21C 109.477 no . .
C15 C18 H19A 109.471 no . .
C15 C18 H19B 109.465 no . .
C15 C18 H19C 109.469 no . .
H19A C18 H19B 109.466 no . .
H19A C18 H19C 109.479 no . .
H19B C18 H19C 109.477 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
W1 W1 2.6782(5) yes 2_755
W1 O1 1.8822(15) yes .
W1 O2 1.9276(11) yes .
W1 O3 2.0301(10) yes .
W1 O3 2.1940(13) yes 2_755
W1 N1 1.7642(12) yes .
O1 C7 1.444(2) yes .
O2 C11 1.4495(19) yes .
O3 C15 1.452(2) yes .
N1 C1 1.382(2) yes .
C1 C2 1.407(2) yes .
C1 C6 1.419(2) yes .
C2 C3 1.383(2) yes .
C3 C4 1.392(2) yes .
C4 C5 1.385(2) yes .
C5 C6 1.404(2) yes .
C6 C6 1.492(2) yes 2_755
C7 C8 1.525(2) yes .
C7 C9 1.526(2) yes .
C7 C10 1.527(3) yes .
C11 C12 1.526(2) yes .
C11 C13 1.524(2) yes .
C11 C14 1.524(3) yes .
C15 C16 1.526(2) yes .
C15 C17 1.523(2) yes .
C15 C18 1.528(3) yes .
C2 H1 0.950 no .
C3 H2 0.950 no .
C4 H3 0.950 no .
C5 H4 0.950 no .
C8 H18A 0.980 no .
C8 H18B 0.980 no .
C8 H18C 0.980 no .
C9 H17A 0.980 no .
C9 H17B 0.980 no .
C9 H17C 0.980 no .
C10 H16A 0.980 no .
C10 H16B 0.980 no .
C10 H16C 0.980 no .
C12 H13A 0.980 no .
C12 H13B 0.980 no .
C12 H13C 0.980 no .
C13 H12A 0.980 no .
C13 H12B 0.980 no .
C13 H12C 0.980 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C16 H22A 0.980 no .
C16 H22B 0.980 no .
C16 H22C 0.980 no .
C17 H21A 0.980 no .
C17 H21B 0.980 no .
C17 H21C 0.980 no .
C18 H19A 0.980 no .
C18 H19B 0.980 no .
C18 H19C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
W1 C12 3.4250(18) no .
W1 C18 3.5127(18) no .
O1 C15 3.320(2) no .
O1 C18 3.032(2) no .
O2 C15 3.160(2) no 2_755
O2 C16 3.061(2) no 2_755
O2 C17 3.347(2) no 2_755
N1 N1 3.0926(17) no 2_755
N1 C1 3.3476(18) no 2_755
N1 C6 3.0448(18) no 2_755
N1 C7 3.592(3) no .
N1 C8 3.256(3) no .
N1 C12 3.511(2) no .
C1 C1 3.344(2) no 2_755
C1 C4 2.804(2) no .
C2 C5 2.758(2) no .
C3 C6 2.825(2) no .
C5 C5 2.968(2) no 2_755
C4 C10 3.543(3) no 3_776
C10 C4 3.543(3) no 3_776
W1 H13B 3.4853 no .
W1 H13C 3.0986 no .
W1 H14B 3.4834 no .
W1 H18B 3.5225 no .
W1 H18C 3.5252 no .
W1 H19B 3.3580 no .
W1 H19C 3.3120 no .
W1 H21C 3.5249 no 2_755
W1 H22B 3.5706 no 2_755
O1 H13C 2.8829 no .
O1 H14B 2.9677 no .
O1 H16A 3.2457 no .
O1 H16B 2.5927 no .
O1 H16C 2.5927 no .
O1 H17A 3.2346 no .
O1 H17B 2.5751 no .
O1 H17C 2.5751 no .
O1 H18A 3.2827 no .
O1 H18B 2.6538 no .
O1 H18C 2.6538 no .
O1 H19B 3.1887 no .
O1 H19C 2.3364 no .
O1 H21B 3.2990 no .
O2 H12A 3.2333 no .
O2 H12B 2.5687 no .
O2 H12C 2.5687 no .
O2 H13A 3.2947 no .
O2 H13B 2.6684 no .
O2 H13C 2.6684 no .
O2 H14A 3.2477 no .
O2 H14B 2.5915 no .
O2 H14C 2.5917 no .
O2 H19B 3.2201 no .
O2 H21C 2.6797 no 2_755
O2 H22B 2.3140 no 2_755
O2 H22C 3.4708 no 2_755
O3 H19A 3.2727 no .
O3 H19B 2.6291 no .
O3 H19C 2.6291 no .
O3 H21A 3.2487 no .
O3 H21B 2.5916 no .
O3 H21C 2.5916 no .
O3 H22A 3.2629 no .
O3 H22B 2.6137 no .
O3 H22C 2.6137 no .
N1 H1 2.5400 no .
N1 H13B 3.1683 no .
N1 H13C 3.1623 no .
N1 H18B 3.0198 no .
N1 H18C 2.8338 no .
N1 H21C 3.5993 no 2_755
C1 H2 3.2892 no .
C1 H4 3.2727 no .
C1 H17B 3.0235 no 2_755
C1 H18B 3.5677 no .
C1 H18C 3.1075 no .
C1 H18C 3.3575 no 2_755
C2 H3 3.2566 no .
C2 H17B 2.7682 no 2_755
C3 H4 3.2513 no .
C3 H17B 2.8688 no 2_755
C4 H1 3.2524 no .
C4 H17B 3.1897 no 2_755
C4 H18C 3.4864 no 2_755
C5 H2 3.2589 no .
C5 H4 2.7604 no 2_755
C5 H17B 3.4290 no 2_755
C5 H18C 2.7928 no 2_755
C6 H1 3.2945 no .
C6 H3 3.2959 no .
C6 H4 2.5847 no 2_755
C6 H17B 3.3839 no 2_755
C6 H18C 3.0758 no .
C6 H18C 2.7098 no 2_755
C7 H13C 3.1051 no .
C7 H14B 3.5225 no .
C7 H19C 3.0927 no .
C8 H13C 2.9467 no .
C8 H16A 2.7002 no .
C8 H16B 3.3620 no .
C8 H16C 2.7295 no .
C8 H17A 2.6888 no .
C8 H17B 2.7009 no .
C8 H17C 3.3503 no .
C9 H16A 2.7109 no .
C9 H16B 2.6450 no .
C9 H16C 3.3392 no .
C9 H18A 2.7083 no .
C9 H18B 3.3504 no .
C9 H18C 2.6815 no .
C9 H19C 3.2907 no .
C9 H21B 3.2256 no .
C10 H13C 3.1166 no .
C10 H14B 2.8990 no .
C10 H17A 2.7062 no .
C10 H17B 3.3397 no .
C10 H17C 2.6489 no .
C10 H18A 2.7144 no .
C10 H18B 2.7143 no .
C10 H18C 3.3627 no .
C10 H19C 3.1763 no .
C11 H16C 3.5552 no .
C11 H21C 3.3695 no 2_755
C11 H22B 3.1710 no 2_755
C12 H12A 2.6702 no .
C12 H12B 3.3386 no .
C12 H12C 2.6813 no .
C12 H14A 2.6969 no .
C12 H14B 2.7373 no .
C12 H14C 3.3629 no .
C12 H16C 3.1513 no .
C12 H18B 3.0483 no .
C13 H13A 2.6956 no .
C13 H13B 2.6572 no .
C13 H13C 3.3377 no .
C13 H14A 2.7212 no .
C13 H14B 3.3427 no .
C13 H14C 2.6528 no .
C13 H21C 3.0662 no 2_755
C13 H22B 2.9847 no 2_755
C14 H12A 2.7154 no .
C14 H12B 2.6580 no .
C14 H12C 3.3434 no .
C14 H13A 2.7146 no .
C14 H13B 3.3631 no .
C14 H13C 2.7199 no .
C14 H16C 3.0640 no .
C14 H19B 3.2140 no .
C16 H12B 3.3387 no 2_755
C16 H19A 2.6739 no .
C16 H19B 2.6446 no .
C16 H19C 3.3293 no .
C16 H21A 2.7357 no .
C16 H21B 3.3718 no .
C16 H21C 2.7268 no .
C16 H22C 3.3724 no 2_755
C17 H12C 3.2677 no 2_755
C17 H17C 3.5304 no .
C17 H19A 2.7136 no .
C17 H19B 3.3524 no .
C17 H19C 2.6865 no .
C17 H22A 2.7408 no .
C17 H22B 2.7234 no .
C17 H22C 3.3711 no .
C18 H14B 3.3540 no .
C18 H16B 3.4538 no .
C18 H17C 3.5726 no .
C18 H21A 2.7042 no .
C18 H21B 2.6930 no .
C18 H21C 3.3536 no .
C18 H22A 2.6698 no .
C18 H22B 3.3299 no .
C18 H22C 2.6477 no .
H1 H2 2.3254 no .
H1 H13B 3.1350 no .
H1 H17B 3.1393 no 2_755
H1 H21B 3.1720 no 2_755
H1 H21C 3.2974 no 2_755
H2 H3 2.3478 no .
H2 H17B 3.2894 no 2_755
H3 H4 2.3204 no .
H4 H4 2.5271 no 2_755
H4 H18C 2.9446 no 2_755
H12A H13A 2.5056 no .
H12A H13B 2.9232 no .
H12A H13C 3.5744 no .
H12A H14A 2.5736 no .
H12A H14C 2.9642 no .
H12B H13A 3.5824 no .
H12B H13B 3.5589 no .
H12B H14A 2.9808 no .
H12B H14B 3.5402 no .
H12B H14C 2.4381 no .
H12B H21C 3.2245 no 2_755
H12B H22A 3.5132 no 2_755
H12B H22B 2.4326 no 2_755
H12C H13A 2.9967 no .
H12C H13B 2.4762 no .
H12C H13C 3.5642 no .
H12C H14C 3.5398 no .
H12C H21A 3.4818 no 2_755
H12C H21C 2.3578 no 2_755
H12C H22B 3.0317 no 2_755
H13A H14A 2.5210 no .
H13A H14B 3.0327 no .
H13A H14C 3.5935 no .
H13A H16C 3.3370 no .
H13A H18B 3.5226 no .
H13B H14A 3.5895 no .
H13B H18B 3.2413 no .
H13B H21C 3.3950 no 2_755
H13C H14A 2.9801 no .
H13C H14B 2.5702 no .
H13C H16C 2.3696 no .
H13C H18B 2.1393 no .
H13C H18C 3.4909 no .
H14A H16C 3.2176 no .
H14B H16B 2.7938 no .
H14B H16C 2.2743 no .
H14B H19B 2.7765 no .
H14B H19C 3.0346 no .
H14C H19B 2.8503 no .
H14C H22B 3.3697 no 2_755
H16A H17A 2.5589 no .
H16A H17C 2.9678 no .
H16A H18A 2.5258 no .
H16A H18B 2.9811 no .
H16A H18C 3.5933 no .
H16B H17A 2.9550 no .
H16B H17B 3.5333 no .
H16B H17C 2.4264 no .
H16B H18A 3.5959 no .
H16B H19C 2.5522 no .
H16C H17C 3.5336 no .
H16C H18A 3.0250 no .
H16C H18B 2.5571 no .
H16C H19C 3.5078 no .
H17A H18A 2.5234 no .
H17A H18B 3.5886 no .
H17A H18C 2.9519 no .
H17B H18A 3.0100 no .
H17B H18B 3.5845 no .
H17B H18C 2.5075 no .
H17B H21B 3.0137 no .
H17C H18A 3.5935 no .
H17C H18C 3.5795 no .
H17C H19C 2.6855 no .
H17C H21B 2.6341 no .
H19A H21A 2.5418 no .
H19A H21B 2.9979 no .
H19A H22A 2.4941 no .
H19A H22B 3.5726 no .
H19A H22C 2.9454 no .
H19B H21B 3.5786 no .
H19B H22A 2.9347 no .
H19B H22B 3.5398 no .
H19B H22C 2.4389 no .
H19C H21A 2.9741 no .
H19C H21B 2.5005 no .
H19C H21C 3.5788 no .
H19C H22A 3.5707 no .
H19C H22C 3.5399 no .
H21A H22A 2.5789 no .
H21A H22B 3.0165 no .
H21C H22A 3.0295 no .
H21C H22B 2.5506 no .
H22B H22C 3.4698 no 2_755
H22C H22C 2.5327 no 2_755
C1 H18A 3.1335 no 3_776
C2 H12C 3.2851 no 7_766
C2 H18A 2.9379 no 3_776
C2 H21A 3.2626 no 8_565
C3 H12B 3.3109 no 7_766
C3 H12C 3.2454 no 7_766
C3 H16A 3.1831 no 3_776
C3 H18A 2.9044 no 3_776
C3 H19A 2.9918 no 5_555
C4 H16A 2.6862 no 3_776
C4 H18A 3.0488 no 3_776
C4 H19A 2.9559 no 5_555
C5 H16A 3.3558 no 3_776
C5 H18A 3.1786 no 3_776
C5 H18B 3.5654 no 3_776
C5 H18B 3.4961 no 4_574
C6 H18A 3.2397 no 3_776
C8 H4 3.5287 no 4_575
C9 H12A 3.1579 no 8_464
C10 H3 3.3452 no 3_776
C10 H16B 3.4779 no 7_666
C12 H4 3.1429 no 4_575
C13 H2 3.0273 no 7_766
C13 H17B 3.5537 no 8_565
C13 H17C 3.5243 no 8_565
C13 H19A 3.3891 no 3_766
C13 H19B 3.4128 no 3_766
C14 H14A 3.3841 no 2_756
C14 H22B 3.5843 no 4_565
C14 H22C 3.4570 no 3_766
C14 H22C 3.4533 no 4_565
C16 H12A 3.5043 no 3_766
C16 H14C 3.4450 no 4_564
C17 H1 3.0526 no 8_464
C17 H13B 3.4621 no 8_464
C18 H2 3.2940 no 5_445
C18 H3 3.1702 no 5_445
C18 H12B 3.1190 no 3_766
H1 C17 3.0526 no 8_565
H1 H12C 2.8577 no 7_766
H1 H18A 3.4003 no 3_776
H1 H21A 2.4728 no 8_565
H1 H21B 3.5661 no 8_565
H1 H21C 2.7846 no 8_565
H2 C13 3.0273 no 7_766
H2 C18 3.2940 no 5_555
H2 H12A 3.3108 no 7_766
H2 H12B 2.5340 no 7_766
H2 H12C 2.7908 no 7_766
H2 H16A 3.2829 no 3_776
H2 H17A 3.4797 no 3_776
H2 H18A 3.3525 no 3_776
H2 H19A 2.5157 no 5_555
H2 H19B 3.4315 no 5_555
H2 H19C 3.5072 no 5_555
H2 H21A 3.4930 no 8_565
H2 H22A 3.2775 no 8_565
H2 H22B 3.3937 no 8_565
H3 C10 3.3452 no 3_776
H3 C18 3.1702 no 5_555
H3 H13A 3.2178 no 4_574
H3 H13B 3.3140 no 4_574
H3 H16A 2.4501 no 3_776
H3 H16C 3.4720 no 3_776
H3 H18A 3.5850 no 3_776
H3 H19A 2.4277 no 5_555
H3 H19C 3.0896 no 5_555
H3 H21A 3.1210 no 5_555
H4 C8 3.5287 no 4_574
H4 C12 3.1429 no 4_574
H4 H13A 2.8888 no 4_574
H4 H13B 3.2097 no 4_574
H4 H13C 2.8123 no 4_574
H4 H16A 3.5492 no 3_776
H4 H18A 3.5430 no 4_574
H4 H18B 2.6887 no 4_574
H12A C9 3.1579 no 8_565
H12A C16 3.5043 no 3_766
H12A H2 3.3108 no 7_766
H12A H17A 2.9806 no 8_565
H12A H17B 3.0828 no 8_565
H12A H17C 2.8754 no 8_565
H12A H19A 3.1876 no 3_766
H12A H19B 3.4071 no 3_766
H12A H22A 2.9444 no 3_766
H12A H22C 3.2002 no 3_766
H12B C3 3.3109 no 7_766
H12B C18 3.1190 no 3_766
H12B H2 2.5340 no 7_766
H12B H14C 3.4722 no 3_766
H12B H19A 2.7449 no 3_766
H12B H19B 2.6086 no 3_766
H12B H22C 3.5126 no 3_766
H12C C2 3.2851 no 7_766
H12C C3 3.2454 no 7_766
H12C H1 2.8577 no 7_766
H12C H2 2.7908 no 7_766
H12C H17B 3.1881 no 8_565
H12C H17C 3.2755 no 8_565
H12C H21B 3.0227 no 8_565
H13A H3 3.2178 no 4_575
H13A H4 2.8888 no 4_575
H13A H16C 3.1853 no 2_756
H13B C17 3.4621 no 8_565
H13B H3 3.3140 no 4_575
H13B H4 3.2097 no 4_575
H13B H21A 2.9357 no 8_565
H13B H21B 3.1522 no 8_565
H13C H4 2.8123 no 4_575
H14A C14 3.3841 no 2_756
H14A H14A 2.4347 no 2_756
H14A H22B 3.5610 no 4_565
H14A H22C 2.8581 no 3_766
H14A H22C 2.9938 no 4_565
H14C C16 3.4450 no 4_565
H14C H12B 3.4722 no 3_766
H14C H14C 2.7967 no 3_766
H14C H19B 3.1188 no 3_766
H14C H22B 2.9612 no 4_565
H14C H22C 3.1991 no 3_766
H14C H22C 3.1508 no 4_565
H16A C3 3.1831 no 3_776
H16A C4 2.6862 no 3_776
H16A C5 3.3558 no 3_776
H16A H2 3.2829 no 3_776
H16A H3 2.4501 no 3_776
H16A H4 3.5492 no 3_776
H16A H16B 3.1272 no 7_666
H16B C10 3.4779 no 7_666
H16B H16A 3.1272 no 7_666
H16B H16B 2.9260 no 7_666
H16B H17C 3.5604 no 7_666
H16C H3 3.4720 no 3_776
H16C H13A 3.1853 no 2_756
H17A H2 3.4797 no 3_776
H17A H12A 2.9806 no 8_464
H17A H22A 2.9198 no 6_655
H17B C13 3.5537 no 8_464
H17B H12A 3.0828 no 8_464
H17B H12C 3.1881 no 8_464
H17C C13 3.5243 no 8_464
H17C H12A 2.8754 no 8_464
H17C H12C 3.2755 no 8_464
H17C H16B 3.5604 no 7_666
H18A C1 3.1335 no 3_776
H18A C2 2.9379 no 3_776
H18A C3 2.9044 no 3_776
H18A C4 3.0488 no 3_776
H18A C5 3.1786 no 3_776
H18A C6 3.2397 no 3_776
H18A H1 3.4003 no 3_776
H18A H2 3.3525 no 3_776
H18A H3 3.5850 no 3_776
H18A H4 3.5430 no 4_575
H18B C5 3.5654 no 3_776
H18B C5 3.4961 no 4_575
H18B H4 2.6887 no 4_575
H18B H18C 3.3402 no 3_776
H18C H18B 3.3402 no 3_776
H19A C3 2.9918 no 5_445
H19A C4 2.9559 no 5_445
H19A C13 3.3891 no 3_766
H19A H2 2.5157 no 5_445
H19A H3 2.4277 no 5_445
H19A H12A 3.1876 no 3_766
H19A H12B 2.7449 no 3_766
H19B C13 3.4128 no 3_766
H19B H2 3.4315 no 5_445
H19B H12A 3.4071 no 3_766
H19B H12B 2.6086 no 3_766
H19B H14C 3.1188 no 3_766
H19C H2 3.5072 no 5_445
H19C H3 3.0896 no 5_445
H21A C2 3.2626 no 8_464
H21A H1 2.4728 no 8_464
H21A H2 3.4930 no 8_464
H21A H3 3.1210 no 5_445
H21A H13B 2.9357 no 8_464
H21B H1 3.5661 no 8_464
H21B H12C 3.0227 no 8_464
H21B H13B 3.1522 no 8_464
H21C H1 2.7846 no 8_464
H21C H21C 3.4966 no 7_665
H22A H2 3.2775 no 8_464
H22A H12A 2.9444 no 3_766
H22A H17A 2.9198 no 6_645
H22B C14 3.5843 no 4_564
H22B H2 3.3937 no 8_464
H22B H14A 3.5610 no 4_564
H22B H14C 2.9612 no 4_564
H22C C14 3.4570 no 3_766
H22C C14 3.4533 no 4_564
H22C H12A 3.2002 no 3_766
H22C H12B 3.5126 no 3_766
H22C H14A 2.8581 no 3_766
H22C H14A 2.9938 no 4_564
H22C H14C 3.1991 no 3_766
H22C H14C 3.1508 no 4_564
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
W1 W1 O1 C7 -106.07(14) no 2_755 . .
O1 W1 W1 O1 143.80(5) no . 2_755 2_755
O1 W1 W1 O2 -70.29(5) no . 2_755 2_755
O1 W1 W1 O3 -158.47(5) no . 2_755 2_755
O1 W1 W1 O3 -57.73(4) no . 2_755 .
O1 W1 W1 N1 42.83(5) no . 2_755 2_755
W1 W1 O2 C11 170.34(7) no 2_755 . .
O2 W1 W1 O1 -70.29(5) no . 2_755 2_755
O2 W1 W1 O2 75.62(5) no . 2_755 2_755
O2 W1 W1 O3 -12.56(5) no . 2_755 2_755
O2 W1 W1 O3 88.18(5) no . 2_755 .
O2 W1 W1 N1 -171.26(5) no . 2_755 2_755
W1 W1 O3 W1 0.0 no 2_755 . 2_755
W1 W1 O3 C15 -177.55(12) no 2_755 . .
O3 W1 W1 O1 -158.47(4) no . 2_755 2_755
O3 W1 W1 O2 -12.56(4) no . 2_755 2_755
O3 W1 W1 O3 -100.75(4) no . 2_755 2_755
O3 W1 W1 O3 0.00(4) no . 2_755 .
O3 W1 W1 N1 100.56(4) no . 2_755 2_755
W1 W1 O3 W1 0.0 no 2_755 2_755 2_755
W1 W1 O3 C15 177.46(12) no 2_755 2_755 2_755
O3 W1 W1 O1 -57.73(4) no 2_755 2_755 2_755
O3 W1 W1 O2 88.18(4) no 2_755 2_755 2_755
O3 W1 W1 O3 0.00(4) no 2_755 2_755 2_755
O3 W1 W1 O3 100.75(4) no 2_755 2_755 .
O3 W1 W1 N1 -158.69(4) no 2_755 2_755 2_755
N1 W1 W1 O1 42.83(5) no . 2_755 2_755
N1 W1 W1 O2 -171.26(4) no . 2_755 2_755
N1 W1 W1 O3 100.56(4) no . 2_755 2_755
N1 W1 W1 O3 -158.69(4) no . 2_755 .
N1 W1 W1 N1 -58.13(4) no . 2_755 2_755
O1 W1 O2 C11 -39.54(11) no . . .
O2 W1 O1 C7 101.60(15) no . . .
O1 W1 O3 W1 133.36(4) no . . 2_755
O1 W1 O3 C15 -44.18(10) no . . .
O3 W1 O1 C7 -148.93(15) no . . .
O1 W1 O3 W1 64.10(14) no . 2_755 2_755
O1 W1 O3 C15 -118.43(14) no . 2_755 2_755
O3 W1 O1 C7 -157.22(11) no 2_755 . .
N1 W1 O1 C7 -11.85(16) no . . .
O2 W1 O3 W1 -121.88(5) no . . 2_755
O2 W1 O3 C15 60.57(11) no . . .
O3 W1 O2 C11 -131.16(9) no . . .
O2 W1 O3 W1 169.82(4) no . 2_755 2_755
O2 W1 O3 C15 -12.72(10) no . 2_755 2_755
O3 W1 O2 C11 160.89(10) no 2_755 . .
N1 W1 O2 C11 67.35(11) no . . .
O3 W1 O3 W1 55.46(4) no . 2_755 2_755
O3 W1 O3 C15 -127.08(11) no . 2_755 2_755
O3 W1 O3 W1 -49.66(3) no 2_755 . 2_755
O3 W1 O3 C15 132.80(11) no 2_755 . .
N1 W1 O3 W1 32.12(9) no . . 2_755
N1 W1 O3 C15 -145.43(10) no . . .
N1 W1 O3 W1 -81.64(5) no . 2_755 2_755
N1 W1 O3 C15 95.82(11) no . 2_755 2_755
W1 O1 C7 C8 0.4(2) no . . .
W1 O1 C7 C9 120.76(16) no . . .
W1 O1 C7 C10 -121.88(18) no . . .
W1 O2 C11 C12 -34.2(2) no . . .
W1 O2 C11 C13 -153.58(9) no . . .
W1 O2 C11 C14 88.55(14) no . . .
W1 O3 C15 C16 -122.18(12) no . . .
W1 O3 C15 C17 115.93(12) no . . .
W1 O3 C15 C18 -4.2(2) no . . .
W1 O3 C15 C16 61.68(17) no 2_755 . .
W1 O3 C15 C17 -60.21(19) no 2_755 . .
W1 O3 C15 C18 179.67(8) no 2_755 . .
N1 C1 C2 C3 178.38(13) no . . .
N1 C1 C6 C5 -178.32(13) no . . .
N1 C1 C6 C6 5.7(3) no . . 2_755
C2 C1 C6 C5 2.4(2) no . . .
C2 C1 C6 C6 -173.64(14) no . . 2_755
C6 C1 C2 C3 -2.3(2) no . . .
C1 C2 C3 C4 0.0(3) no . . .
C2 C3 C4 C5 2.1(3) no . . .
C3 C4 C5 C6 -1.9(3) no . . .
C4 C5 C6 C1 -0.3(2) no . . .
C4 C5 C6 C6 176.06(15) no . . 2_755
C1 C6 C6 C1 -59.6(2) no . 2_755 2_755
C1 C6 C6 C5 124.34(16) no . 2_755 2_755
C5 C6 C6 C1 124.34(16) no . 2_755 2_755
C5 C6 C6 C5 -51.7(2) no . 2_755 2_755
