#------------------------------------------------------------------------------
#$Date: 2026-03-04 03:49:28 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304722 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576723.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_1576723
loop_
_publ_author_name
'Maji, Milan'
'Zeng, Landley'
'Schrock, Richard R.'
'Conley, Matthew P.'
'Carta, Veronica'
_publ_section_title
;
 Formation of tungsten ethylidene complexes from diethyl complexes through
 a proton-catalyzed rearrangement of ethylene.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              421
_journal_page_last               429
_journal_paper_doi               10.1039/d5sc07302b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C23 H23 F18 N O2 W'
_chemical_formula_sum            'C23 H23 F18 N O2 W'
_chemical_formula_weight         871.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.648(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.517(2)
_cell_length_b                   11.7363(13)
_cell_length_c                   11.8494(11)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      5.41
_cell_volume                     2834.1(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25024
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.040
_diffrn_reflns_theta_min         5.403
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.910
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.7999.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method
'slow cooling of diethyl ether solution to -30 C'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0136P)²+13.7090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                5105
_reflns_number_total             5212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07302b1.cif
_cod_data_source_block           cu_rrs256mm_0m_b
_cod_database_code               1576723
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.574
_shelx_estimated_absorpt_t_min   0.536
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F9-C19 \\sim F8A-C19A
 with sigma of 0.02
 F2-C16 \\sim F2A-C16
 with sigma of 0.04
 F5-C18 \\sim F4A-C18A
 with sigma of 0.02
 F7-C19 \\sim F7A-C19A
 with sigma of 0.02
 F7-C16 \\sim F7A-C16
 with sigma of 0.04
 F6-C16 \\sim F6A-C16
 with sigma of 0.04
 F7-F8 \\sim F7A-F9A
 with sigma of 0.04
 F9-F7 \\sim F8A-F7A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F2-C17 \\sim F2A-C17A
 with sigma of 0.02
 F9-C16 \\sim F8A-C16
 with sigma of 0.04
 F3-C17 \\sim F3A-C17A
 with sigma of 0.02
 F9-F8 \\sim F8A-F9A
 with sigma of 0.04
 F7-F8 \\sim F7-F9 \\sim F8-F9
 with sigma of 0.02
 F6-C18 \\sim F6A-C18A
 with sigma of 0.02
 C16-C18 \\sim C16-C18A
 with sigma of 0.02
 C16-F4 \\sim C16-F5A
 with sigma of 0.04
 C16-C19 \\sim C16-C19A
 with sigma of 0.02
 C16-C17 \\sim C16-C17A
 with sigma of 0.02
 F8-C19 \\sim F9A-C19A
 with sigma of 0.02
 F4-C18 \\sim F5A-C18A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F3-C16 \\sim F3A-C16
 with sigma of 0.04
 F1-C17 \\sim F1A-C17A
 with sigma of 0.02
 F6-F4 \\sim F6A-F5A
 with sigma of 0.04
 C16-F8 \\sim C16-F9A
 with sigma of 0.04
 C16-F1 \\sim C16-F1A
 with sigma of 0.04
 F5-F6 \\sim F4A-F6A
 with sigma of 0.04
 F5-C16 \\sim F4A-C16
 with sigma of 0.04
 F5-F4 \\sim F4A-F5A
 with sigma of 0.04
 F1-F2 \\sim F2-F3 \\sim F1-F3
 with sigma of 0.04
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
 with sigma of 0.02
 F14-C22 \\sim F14A-C22
 with sigma of 0.02
 F15-C22 \\sim F15A-C22
 with sigma of 0.02
 C22-F13 \\sim C22-F13A
 with sigma of 0.02
 F18-C23 \\sim F18A-C23
 with sigma of 0.02
 F17-C23 \\sim F17A-C23
 with sigma of 0.02
 F16-C23 \\sim F16A-C23
 with sigma of 0.02
 F11-C21 \\sim F11A-C21
 with sigma of 0.02
 C21-F12 \\sim C21-F12A
 with sigma of 0.02
 F10-C21 \\sim F10A-C21
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F9) = Uanis(F5) = Uanis(F2) = Uanis(F3) = Uanis(F7) = Uanis(F6) =
Uanis(C16) = Uanis(F8) = Uanis(F4) = Uanis(C18) = Uanis(F1) = Uanis(C19) =
Uanis(C17) = Uanis(C18A) = Uanis(F6A) = Uanis(F4A) = Uanis(F5A) = Uanis(F8A) =
Uanis(C19A) = Uanis(F7A) = Uanis(F9A) = Uanis(F2A) = Uanis(C17A) = Uanis(F3A) =
Uanis(F1A)
Uanis(F14) = Uanis(F15) = Uanis(C22) = Uanis(F13) = Uanis(F13A) = Uanis(F14A) =
Uanis(F15A)
Uanis(F16) = Uanis(F16A) = Uanis(F17A) = Uanis(F18) = Uanis(F17) = Uanis(C23) =
Uanis(F18A)
Uanis(F11) = Uanis(F10) = Uanis(C21) = Uanis(F12) = Uanis(F12A) = Uanis(F11A) =
Uanis(F10A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C18A)=Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(F8A)=Sof(C19A)=Sof(F7A)=Sof(F9A)=
 Sof(F2A)=Sof(C17A)=Sof(F3A)=Sof(F1A)=1-FVAR(1)
 Sof(F9)=Sof(F5)=Sof(F2)=Sof(F3)=Sof(F7)=Sof(F6)=Sof(F8)=Sof(F4)=Sof(C18)=
 Sof(F1)=Sof(C19)=Sof(C17)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F14)=Sof(F15)=Sof(F13)=FVAR(2)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=1-FVAR(3)
 Sof(F18)=Sof(F17)=Sof(F16)=FVAR(3)
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(4)
 Sof(F11)=Sof(F10)=Sof(F12)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C13(H13), C6(H6)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
7.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.33383(2) 0.49644(15) 0.38778(2) 0.01385(7) Uani 1 1 d . . . . .
F18 F 0.2276(6) 0.2879(9) 0.6222(11) 0.0294(12) Uani 0.505(12) 1 d D . P A 1
F17 F 0.3003(8) 0.3809(14) 0.7036(14) 0.0294(12) Uani 0.505(12) 1 d D . P A 1
O2 O 0.27058(13) 0.4969(16) 0.5046(2) 0.0191(6) Uani 1 1 d . . . . .
O1 O 0.25324(13) 0.4940(13) 0.2800(2) 0.0190(7) Uani 1 1 d . . . . .
F9 F 0.1506(5) 0.6373(8) 0.1879(7) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F5 F 0.2962(7) 0.6626(12) 0.1503(13) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F2 F 0.2296(7) 0.3961(12) -0.0078(11) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C3 C 0.3878(7) 0.6103(12) 0.4955(12) 0.026(3) Uani 1 1 d . . . . .
H3A H 0.421464 0.654241 0.460672 0.032 Uiso 1 1 calc R U . . .
H3B H 0.361713 0.658738 0.541905 0.032 Uiso 1 1 calc R U . . .
F3 F 0.2954(7) 0.3309(12) 0.1376(11) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F11 F 0.1337(7) 0.5744(11) 0.4695(11) 0.0333(6) Uani 0.504(15) 1 d D . P C 1
F7 F 0.1253(5) 0.4607(9) 0.2273(8) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F6 F 0.2176(5) 0.6273(10) 0.0136(9) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C5 C 0.4758(7) 0.3912(13) 0.2041(13) 0.021(2) Uani 1 1 d . . . . .
N1 N 0.39443(16) 0.4940(19) 0.2951(3) 0.0178(8) Uani 1 1 d . . . . .
C14 C 0.4945(8) 0.7864(15) 0.3126(17) 0.038(4) Uani 1 1 d . . . . .
H14A H 0.535879 0.799383 0.280823 0.057 Uiso 1 1 calc R U . . .
H14B H 0.503000 0.742929 0.383392 0.057 Uiso 1 1 calc R U . . .
H14C H 0.474676 0.859904 0.328279 0.057 Uiso 1 1 calc R U . . .
F14 F 0.1870(6) 0.6189(9) 0.7215(10) 0.0323(12) Uani 0.534(14) 1 d D . P D 1
C16 C 0.2296(2) 0.4953(16) 0.1670(4) 0.0234(3) Uani 1 1 d D . . . .
F8 F 0.1280(5) 0.5147(11) 0.0483(8) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C9 C 0.5355(7) 0.3980(12) 0.1521(12) 0.023(3) Uani 1 1 d . . . . .
H9 H 0.556192 0.328617 0.135439 0.027 Uiso 1 1 calc R U . . .
F4 F 0.3220(4) 0.5201(7) 0.0711(7) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F10 F 0.1592(7) 0.3906(11) 0.4399(12) 0.0333(6) Uani 0.504(15) 1 d D . P C 1
C4 C 0.4494(2) 0.5006(17) 0.2347(3) 0.0172(10) Uani 1 1 d . . . . .
C13 C 0.4491(7) 0.7217(12) 0.2302(13) 0.026(3) Uani 1 1 d . . . . .
H13 H 0.408585 0.707561 0.267704 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4114(2) 0.496(2) 0.5505(4) 0.0262(10) Uani 1 1 d . . . . .
H2A H 0.400618 0.496270 0.629762 0.031 Uiso 1 1 calc R U . . .
H2B H 0.459857 0.493962 0.554019 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4277(9) 0.7830(14) 0.1226(14) 0.039(4) Uani 1 1 d . . . . .
H15A H 0.402081 0.850309 0.138933 0.059 Uiso 1 1 calc R U . . .
H15B H 0.400517 0.732374 0.070880 0.059 Uiso 1 1 calc R U . . .
H15C H 0.466297 0.806788 0.087116 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5335(7) 0.6031(12) 0.1535(13) 0.024(3) Uani 1 1 d . . . . .
H11 H 0.552565 0.672694 0.132882 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2267(2) 0.5015(17) 0.5813(4) 0.0223(11) Uani 1 1 d . . . . .
C10 C 0.5626(2) 0.4911(18) 0.1265(4) 0.0249(13) Uani 1 1 d . . . . .
H10 H 0.601534 0.489079 0.090182 0.030 Uiso 1 1 calc R U . . .
F15 F 0.2936(7) 0.6031(14) 0.7225(12) 0.0323(12) Uani 0.534(14) 1 d D . P D 1
C6 C 0.4464(7) 0.2791(12) 0.2311(11) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.405467 0.292567 0.267630 0.023 Uiso 1 1 calc R U . . .
F16 F 0.2114(6) 0.3945(9) 0.7624(10) 0.0294(12) Uani 0.505(12) 1 d D . P A 1
C8 C 0.4292(8) 0.2066(15) 0.1189(12) 0.033(4) Uani 1 1 d . . . . .
H8A H 0.399294 0.250054 0.064568 0.050 Uiso 1 1 calc R U . . .
H8B H 0.408127 0.135098 0.137370 0.050 Uiso 1 1 calc R U . . .
H8C H 0.469598 0.189684 0.085349 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2401(6) 0.6038(10) 0.6686(8) 0.0323(12) Uani 1 1 d D . . . .
C12 C 0.4786(7) 0.6026(12) 0.2086(12) 0.018(2) Uani 1 1 d . . . . .
C18 C 0.2694(9) 0.5732(14) 0.0962(17) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C7 C 0.4955(7) 0.2016(13) 0.3124(13) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.534636 0.185075 0.275067 0.036 Uiso 1 1 calc R U . . .
H7B H 0.473693 0.130014 0.328277 0.036 Uiso 1 1 calc R U . . .
H7C H 0.508369 0.242065 0.383878 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1561(3) 0.4810(7) 0.5179(5) 0.0333(6) Uani 1 1 d D . . . .
F12 F 0.1147(4) 0.4374(9) 0.5899(8) 0.0333(6) Uani 0.504(15) 1 d D . P C 1
F1 F 0.1956(4) 0.3005(7) 0.1361(7) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C19 C 0.1556(6) 0.5239(11) 0.1521(12) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F13 F 0.2380(8) 0.6977(10) 0.5870(11) 0.0323(12) Uani 0.534(14) 1 d D . P D 1
C23 C 0.2334(5) 0.3899(9) 0.6493(7) 0.0294(12) Uani 1 1 d D . . . .
C1 C 0.3826(7) 0.3760(11) 0.4902(10) 0.021(2) Uani 1 1 d . . . . .
H1A H 0.354985 0.329597 0.535731 0.025 Uiso 1 1 calc R U . . .
H1B H 0.414841 0.329501 0.454368 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2402(8) 0.3779(13) 0.1063(12) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C18A C 0.2288(6) 0.6199(11) 0.1266(10) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F6A F 0.2377(5) 0.6076(10) -0.0044(10) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F4A F 0.1804(4) 0.6813(6) 0.1646(6) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F5A F 0.2782(5) 0.6800(9) 0.1568(9) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F8A F 0.1214(4) 0.4811(9) 0.0598(6) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
C19A C 0.1571(6) 0.4498(11) 0.1600(11) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F7A F 0.1246(3) 0.5060(11) 0.2393(5) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F9A F 0.1536(4) 0.3403(6) 0.1642(6) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F2A F 0.2314(6) 0.3670(9) 0.0059(9) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
C17A C 0.2671(8) 0.4077(12) 0.0961(14) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F3A F 0.3247(4) 0.4473(7) 0.0728(7) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F1A F 0.2828(6) 0.3183(9) 0.1707(8) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F13A F 0.2149(6) 0.6982(10) 0.6160(11) 0.0323(12) Uani 0.466(14) 1 d D . P D 2
F14A F 0.2068(7) 0.5739(10) 0.7583(10) 0.0323(12) Uani 0.466(14) 1 d D . P D 2
F15A F 0.3068(7) 0.6046(17) 0.7022(15) 0.0323(12) Uani 0.466(14) 1 d D . P D 2
F16A F 0.1760(5) 0.3630(8) 0.6924(8) 0.0294(12) Uani 0.495(12) 1 d D . P A 2
F18A F 0.2346(7) 0.3001(10) 0.5700(9) 0.0294(12) Uani 0.495(12) 1 d D . P A 2
F17A F 0.2828(6) 0.3820(12) 0.7271(11) 0.0294(12) Uani 0.495(12) 1 d D . P A 2
F12A F 0.1087(4) 0.5216(9) 0.5876(7) 0.0333(6) Uani 0.496(15) 1 d D . P C 2
F11A F 0.1512(7) 0.5899(13) 0.4454(16) 0.0333(6) Uani 0.496(15) 1 d D . P C 2
F10A F 0.1395(7) 0.4076(14) 0.4549(14) 0.0333(6) Uani 0.496(15) 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
O2 W1 C3 85.1(5) . . ?
O2 W1 C1 84.5(5) . . ?
O1 W1 O2 83.43(12) . . ?
O1 W1 C3 139.1(6) . . ?
O1 W1 C1 133.7(6) . . ?
N1 W1 O2 175.1(2) . . ?
N1 W1 O1 101.37(14) . . ?
N1 W1 C3 91.7(6) . . ?
N1 W1 C1 91.5(6) . . ?
C1 W1 C3 83.7(2) . . ?
C20 O2 W1 177.5(13) . . ?
C16 O1 W1 144.0(3) . . ?
W1 C3 H3A 115.3 . . ?
W1 C3 H3B 115.3 . . ?
H3A C3 H3B 112.3 . . ?
C2 C3 W1 79.6(7) . . ?
C2 C3 H3A 115.3 . . ?
C2 C3 H3B 115.3 . . ?
C9 C5 C4 114.7(12) . . ?
C9 C5 C6 121.7(12) . . ?
C4 C5 C6 123.5(12) . . ?
C4 N1 W1 171.0(8) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
O1 C16 C18 113.0(11) . . ?
O1 C16 C19 110.2(7) . . ?
O1 C16 C17 112.5(13) . . ?
O1 C16 C18A 107.8(13) . . ?
O1 C16 C19A 105.8(7) . . ?
O1 C16 C17A 111.9(11) . . ?
C18 C16 C19 112.6(12) . . ?
C18 C16 C17 99.2(9) . . ?
C19 C16 C17 108.8(10) . . ?
C18A C16 C19A 109.3(9) . . ?
C18A C16 C17A 116.1(8) . . ?
C19A C16 C17A 105.4(11) . . ?
C5 C9 H9 117.7 . . ?
C10 C9 C5 124.5(12) . . ?
C10 C9 H9 117.7 . . ?
N1 C4 C5 114.9(16) . . ?
C12 C4 C5 121.5(4) . . ?
C12 C4 N1 123.5(16) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C15 114.7(14) . . ?
C14 C13 C12 110.0(13) . . ?
C15 C13 H13 106.5 . . ?
C15 C13 C12 112.1(12) . . ?
C12 C13 H13 106.5 . . ?
W1 C2 H2A 124.9 . . ?
W1 C2 H2B 128.0 . . ?
C3 C2 W1 60.2(5) . . ?
C3 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
C3 C2 C1 118.5(4) . . ?
H2A C2 H2B 107.1 . . ?
C1 C2 W1 58.3(5) . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.1(12) . . ?
O2 C20 C22 112.9(12) . . ?
O2 C20 C21 108.8(5) . . ?
O2 C20 C23 107.1(13) . . ?
C21 C20 C22 120.5(10) . . ?
C23 C20 C22 107.7(4) . . ?
C23 C20 C21 98.2(10) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C5 C6 H6 109.4 . . ?
C5 C6 C8 110.4(12) . . ?
C5 C6 C7 112.8(11) . . ?
C8 C6 H6 109.4 . . ?
C8 C6 C7 105.3(11) . . ?
C7 C6 H6 109.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F14 C22 C20 108.6(9) . . ?
F14 C22 F13 104.3(10) . . ?
F15 C22 F14 119.8(10) . . ?
F15 C22 C20 114.8(11) . . ?
F15 C22 F13 108.2(12) . . ?
F13 C22 C20 98.6(8) . . ?
F13A C22 C20 107.0(10) . . ?
F13A C22 F14A 111.6(11) . . ?
F13A C22 F15A 116.4(14) . . ?
F14A C22 C20 104.3(10) . . ?
F14A C22 F15A 110.1(13) . . ?
F15A C22 C20 106.5(10) . . ?
C4 C12 C13 123.4(11) . . ?
C11 C12 C4 120.7(11) . . ?
C11 C12 C13 115.7(12) . . ?
F5 C18 F6 101.8(13) . . ?
F5 C18 C16 115.2(16) . . ?
F6 C18 C16 103.2(12) . . ?
F4 C18 F5 100.4(15) . . ?
F4 C18 F6 126.4(16) . . ?
F4 C18 C16 110.2(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F11 C21 F10 112.7(10) . . ?
F11 C21 C20 110.0(11) . . ?
F11 C21 F12 112.3(7) . . ?
F10 C21 C20 108.5(9) . . ?
F12 C21 F10 101.8(8) . . ?
F12 C21 C20 111.3(6) . . ?
F12A C21 C20 108.9(7) . . ?
F12A C21 F11A 92.4(9) . . ?
F11A C21 C20 97.8(10) . . ?
F10A C21 C20 127.1(11) . . ?
F10A C21 F12A 116.8(10) . . ?
F10A C21 F11A 105.1(9) . . ?
F9 C19 C16 106.0(12) . . ?
F7 C19 F9 105.3(11) . . ?
F7 C19 C16 108.9(10) . . ?
F8 C19 F9 109.0(11) . . ?
F8 C19 F7 113.1(11) . . ?
F8 C19 C16 113.9(11) . . ?
F18 C23 F17 96.0(11) . . ?
F18 C23 C20 133.3(10) . . ?
F18 C23 F16 104.0(10) . . ?
F17 C23 C20 108.5(9) . . ?
F17 C23 F16 88.5(9) . . ?
F16 C23 C20 115.5(9) . . ?
F16A C23 C20 111.2(8) . . ?
F16A C23 F18A 99.0(9) . . ?
F18A C23 C20 107.1(8) . . ?
F17A C23 C20 116.8(10) . . ?
F17A C23 F16A 110.7(8) . . ?
F17A C23 F18A 110.5(11) . . ?
W1 C1 H1A 115.5 . . ?
W1 C1 H1B 115.5 . . ?
C2 C1 W1 78.1(7) . . ?
C2 C1 H1A 115.5 . . ?
C2 C1 H1B 115.5 . . ?
H1A C1 H1B 112.5 . . ?
F2 C17 C16 107.5(11) . . ?
F2 C17 F1 109.0(14) . . ?
F3 C17 F2 113.1(13) . . ?
F3 C17 C16 114.1(13) . . ?
F3 C17 F1 103.7(12) . . ?
F1 C17 C16 109.3(10) . . ?
C16 C18A F6A 102.7(9) . . ?
F4A C18A C16 112.7(8) . . ?
F4A C18A F6A 123.1(11) . . ?
F5A C18A C16 117.9(10) . . ?
F5A C18A F6A 98.7(10) . . ?
F5A C18A F4A 101.9(11) . . ?
F8A C19A C16 111.2(10) . . ?
F8A C19A F7A 102.1(9) . . ?
F7A C19A C16 109.2(9) . . ?
F9A C19A C16 113.1(12) . . ?
F9A C19A F8A 106.0(10) . . ?
F9A C19A F7A 114.6(11) . . ?
F2A C17A C16 114.2(12) . . ?
F2A C17A F3A 112.5(13) . . ?
F2A C17A F1A 108.1(12) . . ?
F3A C17A C16 112.4(11) . . ?
F3A C17A F1A 104.5(12) . . ?
F1A C17A C16 104.2(12) . . ?
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 O2 2.004(3) . ?
W1 O1 1.969(3) . ?
W1 C3 2.076(13) . ?
W1 N1 1.751(3) . ?
W1 C1 2.047(14) . ?
F18 C23 1.242(17) . ?
F17 C23 1.449(17) . ?
O2 C20 1.351(5) . ?
O1 C16 1.370(5) . ?
F9 C19 1.404(16) . ?
F5 C18 1.32(2) . ?
F2 C17 1.362(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.54(3) . ?
F3 C17 1.28(2) . ?
F11 C21 1.296(14) . ?
F7 C19 1.364(14) . ?
F6 C18 1.500(19) . ?
C5 C9 1.44(2) . ?
C5 C4 1.46(2) . ?
C5 C6 1.50(2) . ?
N1 C4 1.407(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.48(2) . ?
F14 C22 1.331(14) . ?
C16 C18 1.54(2) . ?
C16 C19 1.546(13) . ?
C16 C17 1.58(2) . ?
C16 C18A 1.54(2) . ?
C16 C19A 1.575(12) . ?
C16 C17A 1.58(2) . ?
F8 C19 1.298(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.28(2) . ?
F4 C18 1.311(19) . ?
F10 C21 1.414(15) . ?
C4 C12 1.39(2) . ?
C13 H13 1.0000 . ?
C13 C15 1.49(2) . ?
C13 C12 1.557(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.66(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.49(2) . ?
C11 C12 1.36(2) . ?
C20 C22 1.588(19) . ?
C20 C21 1.573(8) . ?
C20 C23 1.536(19) . ?
C10 H10 0.9500 . ?
F15 C22 1.205(18) . ?
C6 H6 1.0000 . ?
C6 C8 1.584(17) . ?
C6 C7 1.60(2) . ?
F16 C23 1.464(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 F13 1.464(16) . ?
C22 F13A 1.345(17) . ?
C22 F14A 1.375(16) . ?
C22 F15A 1.380(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 F12 1.370(10) . ?
C21 F12A 1.427(9) . ?
C21 F11A 1.536(17) . ?
C21 F10A 1.164(17) . ?
F1 C17 1.365(17) . ?
C23 F16A 1.373(13) . ?
C23 F18A 1.413(15) . ?
C23 F17A 1.291(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C18A F6A 1.590(15) . ?
C18A F4A 1.347(13) . ?
C18A F5A 1.252(16) . ?
F8A C19A 1.371(15) . ?
C19A F7A 1.380(13) . ?
C19A F9A 1.288(14) . ?
F2A C17A 1.313(18) . ?
C17A F3A 1.329(18) . ?
C17A F1A 1.386(18) . ?
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
W1 O1 C16 C18 -38(3) . . . . ?
W1 O1 C16 C19 -164.5(15) . . . . ?
W1 O1 C16 C17 74(2) . . . . ?
W1 O1 C16 C18A -82(2) . . . . ?
W1 O1 C16 C19A 161.5(15) . . . . ?
W1 O1 C16 C17A 47(3) . . . . ?
W1 C3 C2 C1 1.7(4) . . . . ?
O2 C20 C22 F14 165.0(10) . . . . ?
O2 C20 C22 F15 -58.0(15) . . . . ?
O2 C20 C22 F13 56.6(12) . . . . ?
O2 C20 C22 F13A 80.7(13) . . . . ?
O2 C20 C22 F14A -160.9(11) . . . . ?
O2 C20 C22 F15A -44.4(15) . . . . ?
O2 C20 C21 F11 -80.6(16) . . . . ?
O2 C20 C21 F10 43.1(17) . . . . ?
O2 C20 C21 F12 154.4(13) . . . . ?
O2 C20 C21 F12A -161.3(13) . . . . ?
O2 C20 C21 F11A -65.9(16) . . . . ?
O2 C20 C21 F10A 50(2) . . . . ?
O2 C20 C23 F18 -58.7(16) . . . . ?
O2 C20 C23 F17 59.0(12) . . . . ?
O2 C20 C23 F16 156.4(10) . . . . ?
O2 C20 C23 F16A -154.0(8) . . . . ?
O2 C20 C23 F18A -46.8(11) . . . . ?
O2 C20 C23 F17A 77.6(13) . . . . ?
O1 C16 C18 F5 -31.0(19) . . . . ?
O1 C16 C18 F6 -141.1(13) . . . . ?
O1 C16 C18 F4 81.6(17) . . . . ?
O1 C16 C19 F9 67.2(16) . . . . ?
O1 C16 C19 F7 -45.7(18) . . . . ?
O1 C16 C19 F8 -172.9(14) . . . . ?
O1 C16 C17 F2 -166.1(11) . . . . ?
O1 C16 C17 F3 -39.9(15) . . . . ?
O1 C16 C17 F1 75.7(12) . . . . ?
O1 C16 C18A F6A 151.8(7) . . . . ?
O1 C16 C18A F4A -73.6(10) . . . . ?
O1 C16 C18A F5A 44.7(12) . . . . ?
O1 C16 C19A F8A 160.1(12) . . . . ?
O1 C16 C19A F7A 48.2(16) . . . . ?
O1 C16 C19A F9A -80.8(14) . . . . ?
O1 C16 C17A F2A 150.8(13) . . . . ?
O1 C16 C17A F3A -79.5(15) . . . . ?
O1 C16 C17A F1A 33.1(15) . . . . ?
C3 C2 C1 W1 -1.8(4) . . . . ?
C5 C9 C10 C11 1.7(13) . . . . ?
C5 C4 C12 C13 174.7(15) . . . . ?
C5 C4 C12 C11 -0.3(12) . . . . ?
N1 C4 C12 C13 -7.6(16) . . . . ?
N1 C4 C12 C11 177.4(10) . . . . ?
C14 C13 C12 C4 117.5(14) . . . . ?
C14 C13 C12 C11 -67.4(17) . . . . ?
C9 C5 C4 N1 -174.4(9) . . . . ?
C9 C5 C4 C12 3.5(11) . . . . ?
C9 C5 C6 C8 -60.2(18) . . . . ?
C9 C5 C6 C7 57.4(17) . . . . ?
C4 C5 C9 C10 -4(2) . . . . ?
C4 C5 C6 C8 124.1(14) . . . . ?
C4 C5 C6 C7 -118.4(13) . . . . ?
C15 C13 C12 C4 -113.6(15) . . . . ?
C15 C13 C12 C11 61.6(18) . . . . ?
C10 C11 C12 C4 -2.5(19) . . . . ?
C10 C11 C12 C13 -177.8(11) . . . . ?
C6 C5 C9 C10 179.6(11) . . . . ?
C6 C5 C4 N1 1.7(15) . . . . ?
C6 C5 C4 C12 179.6(15) . . . . ?
C22 C20 C21 F11 52.0(11) . . . . ?
C22 C20 C21 F10 175.7(10) . . . . ?
C22 C20 C21 F12 -73.0(13) . . . . ?
C22 C20 C21 F12A -28.7(13) . . . . ?
C22 C20 C21 F11A 66.7(11) . . . . ?
C22 C20 C21 F10A -177.6(12) . . . . ?
C22 C20 C23 F18 179.6(16) . . . . ?
C22 C20 C23 F17 -62.7(9) . . . . ?
C22 C20 C23 F16 34.7(8) . . . . ?
C22 C20 C23 F16A 84.3(8) . . . . ?
C22 C20 C23 F18A -168.5(10) . . . . ?
C22 C20 C23 F17A -44.1(10) . . . . ?
C12 C11 C10 C9 1.8(12) . . . . ?
C18 C16 C19 F9 -60.0(14) . . . . ?
C18 C16 C19 F7 -172.9(11) . . . . ?
C18 C16 C19 F8 59.9(17) . . . . ?
C18 C16 C17 F2 -46.4(14) . . . . ?
C18 C16 C17 F3 79.8(14) . . . . ?
C18 C16 C17 F1 -164.6(12) . . . . ?
C21 C20 C22 F14 34.1(13) . . . . ?
C21 C20 C22 F15 171.2(11) . . . . ?
C21 C20 C22 F13 -74.2(12) . . . . ?
C21 C20 C22 F13A -50.1(13) . . . . ?
C21 C20 C22 F14A 68.3(13) . . . . ?
C21 C20 C22 F15A -175.2(12) . . . . ?
C21 C20 C23 F18 53.9(15) . . . . ?
C21 C20 C23 F17 171.6(10) . . . . ?
C21 C20 C23 F16 -91.0(10) . . . . ?
C21 C20 C23 F16A -41.4(10) . . . . ?
C21 C20 C23 F18A 65.8(10) . . . . ?
C21 C20 C23 F17A -169.8(10) . . . . ?
C19 C16 C18 F5 94.7(16) . . . . ?
C19 C16 C18 F6 -15.4(16) . . . . ?
C19 C16 C18 F4 -152.7(13) . . . . ?
C19 C16 C17 F2 71.4(14) . . . . ?
C19 C16 C17 F3 -162.3(12) . . . . ?
C19 C16 C17 F1 -46.7(13) . . . . ?
C23 C20 C22 F14 -77.0(9) . . . . ?
C23 C20 C22 F15 60.0(10) . . . . ?
C23 C20 C22 F13 174.6(10) . . . . ?
C23 C20 C22 F13A -161.3(11) . . . . ?
C23 C20 C22 F14A -42.9(9) . . . . ?
C23 C20 C22 F15A 73.6(11) . . . . ?
C23 C20 C21 F11 168.2(9) . . . . ?
C23 C20 C21 F10 -68.1(9) . . . . ?
C23 C20 C21 F12 43.1(11) . . . . ?
C23 C20 C21 F12A 87.5(10) . . . . ?
C23 C20 C21 F11A -177.1(9) . . . . ?
C23 C20 C21 F10A -61.4(12) . . . . ?
C17 C16 C18 F5 -150.4(15) . . . . ?
C17 C16 C18 F6 99.5(11) . . . . ?
C17 C16 C18 F4 -37.8(15) . . . . ?
C17 C16 C19 F9 -169.0(10) . . . . ?
C17 C16 C19 F7 78.1(11) . . . . ?
C17 C16 C19 F8 -49.1(15) . . . . ?
C18A C16 C19A F8A 44.3(12) . . . . ?
C18A C16 C19A F7A -67.6(11) . . . . ?
C18A C16 C19A F9A 163.4(10) . . . . ?
C18A C16 C17A F2A -84.9(13) . . . . ?
C18A C16 C17A F3A 44.9(14) . . . . ?
C18A C16 C17A F1A 157.5(11) . . . . ?
C19A C16 C18A F6A -93.7(9) . . . . ?
C19A C16 C18A F4A 40.9(12) . . . . ?
C19A C16 C18A F5A 159.2(10) . . . . ?
C19A C16 C17A F2A 36.2(16) . . . . ?
C19A C16 C17A F3A 166.0(11) . . . . ?
C19A C16 C17A F1A -81.4(12) . . . . ?
C17A C16 C18A F6A 25.3(11) . . . . ?
C17A C16 C18A F4A 159.9(10) . . . . ?
C17A C16 C18A F5A -81.7(12) . . . . ?
C17A C16 C19A F8A -81.2(13) . . . . ?
C17A C16 C19A F7A 166.9(10) . . . . ?
C17A C16 C19A F9A 37.9(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)
