# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_el
_database_code_depnum_ccdc_archive 'CCDC 2463721'
loop_
_audit_author_name
_audit_author_address
Wone
;JiangSuUniversity of science and technology
China
;
_audit_update_record             
;
2025-06-12 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N2 O4 W'
_chemical_formula_sum            'C22 H22 N2 O4 W'
_chemical_formula_weight         562.26
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.0109(8)
_cell_length_b                   15.0108(8)
_cell_length_c                   19.9307(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4490.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7216
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0541 before and 0.0265 after correction.
The Ratio of minimum to maximum transmission is 0.8315.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blackish violet'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23229
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3701
_reflns_number_total             5087
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+2.3425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C18A-C17 = C18-C17 = C19-C17 = C19A-C17 = C22-C20 = C22A-C20 = C21-C20 = C21A-
 C20
 1.54 with sigma of 0.01
 C22-C21 = C22A-C21A = C18-C19 = C19A-C18A
 2.515 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C21A \\sim C22A \\sim C18 \\sim C19 \\sim C18A \\sim C19A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C20, C21, C22, C21A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, C18, C19, C18A, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
 Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C17(H17A), C20(H20), C20(H20A)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39158(2) 0.67492(2) 0.57068(2) 0.04582(6) Uani 1 1 d . . . . .
O1 O 0.2648(2) 0.8400(2) 0.59391(19) 0.1061(11) Uani 1 1 d . . . . .
O2 O 0.2082(2) 0.5841(2) 0.54651(17) 0.0970(10) Uani 1 1 d . . . . .
O3 O 0.3795(2) 0.6418(2) 0.72495(13) 0.0935(10) Uani 1 1 d . . . . .
O4 O 0.4541(2) 0.4732(2) 0.57116(16) 0.0983(10) Uani 1 1 d . . . . .
N1 N 0.42532(19) 0.70127(18) 0.46296(13) 0.0464(6) Uani 1 1 d . . . . .
N2 N 0.52173(17) 0.74656(17) 0.56788(12) 0.0448(6) Uani 1 1 d . . . . .
C1 C 0.3160(3) 0.7853(3) 0.58356(19) 0.0675(10) Uani 1 1 d . . . . .
C2 C 0.2767(3) 0.6169(3) 0.55668(18) 0.0631(10) Uani 1 1 d . . . . .
C3 C 0.3830(2) 0.6552(3) 0.66764(19) 0.0599(10) Uani 1 1 d . . . . .
C4 C 0.4381(3) 0.5474(3) 0.56828(17) 0.0596(9) Uani 1 1 d . . . . .
C5 C 0.3763(3) 0.6775(3) 0.4093(2) 0.0619(10) Uani 1 1 d . . . . .
H5 H 0.321768 0.649748 0.416462 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4031(3) 0.6923(3) 0.34475(18) 0.0697(11) Uani 1 1 d . . . . .
H6 H 0.366678 0.675507 0.309173 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4833(3) 0.7316(3) 0.33262(17) 0.0692(11) Uani 1 1 d . . . . .
H7 H 0.502642 0.741313 0.288900 0.083 Uiso 1 1 calc R U . . .
C8 C 0.5347(3) 0.7566(2) 0.38600(16) 0.0588(9) Uani 1 1 d . . . . .
H8 H 0.589400 0.784190 0.379177 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5041(2) 0.7403(2) 0.45042(15) 0.0465(8) Uani 1 1 d . . . . .
C10 C 0.5529(2) 0.7657(2) 0.50986(16) 0.0499(8) Uani 1 1 d . . . . .
H10 H 0.606809 0.795785 0.506000 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5727(2) 0.7773(2) 0.62545(15) 0.0475(8) Uani 1 1 d . . . . .
C12 C 0.5604(2) 0.8639(2) 0.64887(16) 0.0548(8) Uani 1 1 d . . . . .
C13 C 0.6110(3) 0.8908(3) 0.70357(19) 0.0724(11) Uani 1 1 d . . . . .
H13 H 0.604137 0.948193 0.720304 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6712(3) 0.8342(3) 0.7335(2) 0.0802(13) Uani 1 1 d . . . . .
H14 H 0.704681 0.853553 0.769948 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6816(2) 0.7492(3) 0.7094(2) 0.0731(11) Uani 1 1 d . . . . .
H15 H 0.721946 0.711465 0.730437 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6335(2) 0.7175(3) 0.65432(18) 0.0579(9) Uani 1 1 d . . . . .
C17 C 0.4955(3) 0.9289(2) 0.61760(18) 0.0648(10) Uani 1 1 d D . . . .
H17 H 0.459418 0.897127 0.584307 0.078 Uiso 0.63(4) 1 calc R U P A 1
H17A H 0.470636 0.899477 0.577878 0.078 Uiso 0.37(4) 1 calc R U P A 2
C18 C 0.4329(11) 0.9736(16) 0.6686(8) 0.083(4) Uani 0.63(4) 1 d D U P A 1
H18A H 0.398791 0.928813 0.691436 0.125 Uiso 0.63(4) 1 calc R U P A 1
H18B H 0.393333 1.013425 0.645513 0.125 Uiso 0.63(4) 1 calc R U P A 1
H18C H 0.467519 1.006494 0.700628 0.125 Uiso 0.63(4) 1 calc R U P A 1
C19 C 0.5504(16) 1.0016(10) 0.5814(12) 0.085(4) Uani 0.63(4) 1 d D U P A 1
H19A H 0.583213 1.035505 0.613896 0.128 Uiso 0.63(4) 1 calc R U P A 1
H19B H 0.510908 1.040370 0.557258 0.128 Uiso 0.63(4) 1 calc R U P A 1
H19C H 0.591081 0.974031 0.550587 0.128 Uiso 0.63(4) 1 calc R U P A 1
C20 C 0.6497(3) 0.6256(3) 0.6264(2) 0.0715(11) Uani 1 1 d D . . . .
H20 H 0.606916 0.617295 0.589738 0.086 Uiso 0.51(3) 1 calc R U P B 1
H20A H 0.594678 0.604621 0.605089 0.086 Uiso 0.49(3) 1 calc R U P B 2
C21 C 0.7420(9) 0.6123(17) 0.5962(12) 0.104(5) Uani 0.51(3) 1 d D U P B 1
H21A H 0.752124 0.656297 0.562129 0.156 Uiso 0.51(3) 1 calc R U P B 1
H21B H 0.745856 0.553890 0.576822 0.156 Uiso 0.51(3) 1 calc R U P B 1
H21C H 0.786160 0.618322 0.630771 0.156 Uiso 0.51(3) 1 calc R U P B 1
C22 C 0.6291(19) 0.5535(13) 0.6787(10) 0.113(6) Uani 0.51(3) 1 d D U P B 1
H22A H 0.665150 0.563150 0.717878 0.170 Uiso 0.51(3) 1 calc R U P B 1
H22B H 0.642085 0.495889 0.660269 0.170 Uiso 0.51(3) 1 calc R U P B 1
H22C H 0.567302 0.556429 0.690855 0.170 Uiso 0.51(3) 1 calc R U P B 1
C18A C 0.4195(17) 0.936(2) 0.6691(14) 0.091(6) Uani 0.37(4) 1 d D U P A 2
H18D H 0.394849 0.878149 0.677184 0.137 Uiso 0.37(4) 1 calc R U P A 2
H18E H 0.373909 0.974773 0.651840 0.137 Uiso 0.37(4) 1 calc R U P A 2
H18F H 0.442259 0.960171 0.710285 0.137 Uiso 0.37(4) 1 calc R U P A 2
C19A C 0.531(3) 1.0192(13) 0.594(2) 0.091(6) Uani 0.37(4) 1 d D U P A 2
H19D H 0.548682 1.053511 0.632851 0.137 Uiso 0.37(4) 1 calc R U P A 2
H19E H 0.484819 1.050424 0.570659 0.137 Uiso 0.37(4) 1 calc R U P A 2
H19F H 0.581070 1.010488 0.565458 0.137 Uiso 0.37(4) 1 calc R U P A 2
C21A C 0.7228(14) 0.6306(14) 0.5728(11) 0.100(5) Uani 0.49(3) 1 d D U P B 2
H21D H 0.706922 0.674232 0.539726 0.150 Uiso 0.49(3) 1 calc R U P B 2
H21E H 0.729226 0.573445 0.551672 0.150 Uiso 0.49(3) 1 calc R U P B 2
H21F H 0.778167 0.647124 0.593492 0.150 Uiso 0.49(3) 1 calc R U P B 2
C22A C 0.6779(18) 0.5571(14) 0.6801(10) 0.112(5) Uani 0.49(3) 1 d D U P B 2
H22D H 0.734633 0.573823 0.698442 0.167 Uiso 0.49(3) 1 calc R U P B 2
H22E H 0.682291 0.499144 0.660111 0.167 Uiso 0.49(3) 1 calc R U P B 2
H22F H 0.634226 0.555881 0.715341 0.167 Uiso 0.49(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.241(3) . ?
W1 N2 2.231(3) . ?
W1 C1 2.024(4) . ?
W1 C2 1.952(4) . ?
W1 C3 1.959(4) . ?
W1 C4 2.038(4) . ?
O1 C1 1.143(4) . ?
O2 C2 1.157(5) . ?
O3 C3 1.161(4) . ?
O4 C4 1.140(4) . ?
N1 C5 1.347(5) . ?
N1 C9 1.343(4) . ?
N2 C10 1.280(4) . ?
N2 C11 1.454(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(4) . ?
C9 C10 1.444(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 C16 1.403(5) . ?
C12 C13 1.389(5) . ?
C12 C17 1.512(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(5) . ?
C16 C20 1.508(6) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C18 1.539(7) . ?
C17 C19 1.546(7) . ?
C17 C18A 1.538(9) . ?
C17 C19A 1.527(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 C21 1.523(8) . ?
C20 C22 1.535(8) . ?
C20 C21A 1.533(8) . ?
C20 C22A 1.544(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?

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
N2 W1 N1 72.13(10) . . ?
C1 W1 N1 95.96(13) . . ?
C1 W1 N2 95.73(14) . . ?
C1 W1 C4 164.47(16) . . ?
C2 W1 N1 98.13(13) . . ?
C2 W1 N2 170.14(12) . . ?
C2 W1 C1 83.53(16) . . ?
C2 W1 C3 90.90(15) . . ?
C2 W1 C4 83.14(16) . . ?
C3 W1 N1 170.55(13) . . ?
C3 W1 N2 98.91(12) . . ?
C3 W1 C1 87.80(15) . . ?
C3 W1 C4 84.49(14) . . ?
C4 W1 N1 93.78(12) . . ?
C4 W1 N2 98.76(12) . . ?
C5 N1 W1 126.2(3) . . ?
C9 N1 W1 117.0(2) . . ?
C9 N1 C5 116.7(3) . . ?
C10 N2 W1 116.8(2) . . ?
C10 N2 C11 116.7(3) . . ?
C11 N2 W1 126.44(19) . . ?
O1 C1 W1 170.9(4) . . ?
O2 C2 W1 177.8(3) . . ?
O3 C3 W1 178.3(4) . . ?
O4 C4 W1 171.1(3) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.8(3) . . ?
N1 C9 C10 114.2(3) . . ?
C8 C9 C10 123.1(3) . . ?
N2 C10 C9 119.8(3) . . ?
N2 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 N2 119.3(3) . . ?
C12 C11 C16 123.1(3) . . ?
C16 C11 N2 117.6(3) . . ?
C11 C12 C17 123.3(3) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C17 119.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C20 122.6(3) . . ?
C15 C16 C11 116.1(4) . . ?
C15 C16 C20 121.3(4) . . ?
C12 C17 H17 108.8 . . ?
C12 C17 H17A 106.8 . . ?
C12 C17 C18 113.7(8) . . ?
C12 C17 C19 107.7(11) . . ?
C12 C17 C18A 104.4(14) . . ?
C12 C17 C19A 118.3(18) . . ?
C18 C17 H17 108.8 . . ?
C18 C17 C19 109.0(6) . . ?
C19 C17 H17 108.8 . . ?
C18A C17 H17A 106.8 . . ?
C19A C17 H17A 106.8 . . ?
C19A C17 C18A 113.3(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 106.6 . . ?
C16 C20 H20A 108.5 . . ?
C16 C20 C21 114.3(10) . . ?
C16 C20 C22 111.2(10) . . ?
C16 C20 C21A 109.1(9) . . ?
C16 C20 C22A 113.4(10) . . ?
C21 C20 H20 106.6 . . ?
C21 C20 C22 111.0(8) . . ?
C22 C20 H20 106.6 . . ?
C21A C20 H20A 108.5 . . ?
C21A C20 C22A 108.6(8) . . ?
C22A C20 H20A 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

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
_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 N1 C5 C6 -176.9(3) . . . . ?
W1 N1 C9 C8 177.1(2) . . . . ?
W1 N1 C9 C10 -4.5(3) . . . . ?
W1 N2 C10 C9 -0.3(4) . . . . ?
W1 N2 C11 C12 -92.8(3) . . . . ?
W1 N2 C11 C16 88.1(3) . . . . ?
N1 C5 C6 C7 0.9(6) . . . . ?
N1 C9 C10 N2 3.2(4) . . . . ?
N2 C11 C12 C13 -179.4(3) . . . . ?
N2 C11 C12 C17 0.4(5) . . . . ?
N2 C11 C16 C15 179.8(3) . . . . ?
N2 C11 C16 C20 2.3(5) . . . . ?
C5 N1 C9 C8 0.5(5) . . . . ?
C5 N1 C9 C10 179.0(3) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 N1 -0.5(5) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C10 N2 -178.3(3) . . . . ?
C9 N1 C5 C6 -0.7(5) . . . . ?
C10 N2 C11 C12 84.3(4) . . . . ?
C10 N2 C11 C16 -94.9(4) . . . . ?
C11 N2 C10 C9 -177.7(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 C12 C17 C18 129.7(11) . . . . ?
C11 C12 C17 C19 -109.4(10) . . . . ?
C11 C12 C17 C18A 108.1(15) . . . . ?
C11 C12 C17 C19A -124.9(19) . . . . ?
C11 C16 C20 C21 112.4(12) . . . . ?
C11 C16 C20 C22 -121.0(12) . . . . ?
C11 C16 C20 C21A 88.1(12) . . . . ?
C11 C16 C20 C22A -150.7(12) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
C12 C11 C16 C20 -176.8(3) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C12 C17 C18 -50.5(11) . . . . ?
C13 C12 C17 C19 70.4(10) . . . . ?
C13 C12 C17 C18A -72.1(15) . . . . ?
C13 C12 C17 C19A 54.8(19) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C14 C15 C16 C20 176.6(4) . . . . ?
C15 C16 C20 C21 -65.0(12) . . . . ?
C15 C16 C20 C22 61.7(13) . . . . ?
C15 C16 C20 C21A -89.3(12) . . . . ?
C15 C16 C20 C22A 31.9(12) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C16 C11 C12 C17 179.5(3) . . . . ?
C17 C12 C13 C14 -179.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yh_31_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2463731'
loop_
_audit_author_name
_audit_author_address
Wthree
;JiangSuUniversity of science and technology
China
;
_audit_update_record             
;
2025-06-12 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O4 W'
_chemical_formula_sum            'C24 H24 N2 O4 W'
_chemical_formula_weight         588.30
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.344(4)
_cell_length_b                   9.316(4)
_cell_length_c                   21.158(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.30(2)
_cell_angle_gamma                90
_cell_volume                     2357.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.971
_cell_measurement_theta_min      2.772
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3054
_reflns_number_total             4812
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.3553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00A(0.072) H00B(0.072) H00C(0.072) H00D(0.083) H00E(0.083)
 H00F(0.083) H00J(0.077) H00L(0.089) H00G(0.099) H00H(0.099) H00I(0.099)
 H00P(0.1) H00K(0.113) H00M(0.113) H00N(0.113) H00O(0.105) H00Q(0.105)
 H00R(0.105) H00S(0.107) H00T(0.107) H00U(0.107) H00V(0.094) H00W(0.107)
 H00X(0.089)
 Fixed X: H00A(0.094397) H00B(0.21839) H00C(0.1727) H00D(0.280235)
 H00E(0.149854) H00F(0.222188) H00J(0.33205) H00L(0.019876) H00G(0.43712)
 H00H(0.4451) H00I(0.385711) H00P(0.165616) H00K(0.451225) H00M(0.544134)
 H00N(0.490171) H00O(-0.00608) H00Q(-0.067439) H00R(0.012522) H00S(0.073918)
 H00T(0.028084) H00U(0.069531) H00V(0.480574) H00W(0.346901) H00X(0.17147)
 Fixed Y: H00A(0.222324) H00B(0.169573) H00C(0.288075) H00D(0.123432)
 H00E(0.139644) H00F(0.179982) H00J(0.588641) H00L(0.699347) H00G(0.521187)
 H00H(0.456835) H00I(0.369927) H00P(0.689756) H00K(0.270246) H00M(0.316621)
 H00N(0.430778) H00O(0.508716) H00Q(0.623577) H00R(0.672652) H00S(0.595134)
 H00T(0.444433) H00U(0.469147) H00V(0.329512) H00W(0.371615) H00X(0.450166)
 Fixed Z: H00A(0.149385) H00B(0.161198) H00C(0.108785) H00D(0.287113)
 H00E(0.27073) H00F(0.340334) H00J(0.007477) H00L(0.003923) H00G(0.159219)
 H00H(0.092056) H00I(0.137333) H00P(-0.044867) H00K(0.347543) H00M(0.409038)
 H00N(0.356175) H00O(0.13865) H00Q(0.088227) H00R(0.154336) H00S(0.382428)
 H00T(0.396208) H00U(0.332739) H00V(0.505021) H00W(0.559916) H00X(0.504498)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W001 W 0.27582(2) 0.65509(3) 0.26748(2) 0.03587(11) Uani 1 1 d . . . . .
N002 N 0.2572(4) 0.4412(6) 0.3104(3) 0.0357(15) Uani 1 1 d . . . . .
N003 N 0.2199(5) 0.4992(6) 0.1882(3) 0.0362(15) Uani 1 1 d . . . . .
O004 O 0.5349(5) 0.6560(8) 0.2762(3) 0.080(2) Uani 1 1 d . . . . .
C005 C 0.2060(5) 0.3651(8) 0.2015(4) 0.0354(18) Uani 1 1 d . . . . .
C006 C 0.2295(6) 0.3301(8) 0.2723(4) 0.0374(18) Uani 1 1 d . . . . .
O007 O 0.0533(5) 0.8103(7) 0.2762(3) 0.077(2) Uani 1 1 d . . . . .
C008 C 0.1696(6) 0.2510(8) 0.1506(4) 0.048(2) Uani 1 1 d . . . . .
H00A H 0.094397 0.222324 0.149385 0.072 Uiso 1 1 calc R U . . .
H00B H 0.218390 0.169573 0.161198 0.072 Uiso 1 1 calc R U . . .
H00C H 0.172700 0.288075 0.108785 0.072 Uiso 1 1 calc R U . . .
O009 O 0.2765(6) 0.9131(7) 0.1713(3) 0.081(2) Uani 1 1 d . . . . .
O00A O 0.3596(5) 0.8299(8) 0.3975(3) 0.090(2) Uani 1 1 d . . . . .
C00B C 0.4404(7) 0.6426(9) 0.2716(4) 0.054(2) Uani 1 1 d . . . . .
C00C C 0.2003(6) 0.5450(8) 0.1206(3) 0.0379(18) Uani 1 1 d . . . . .
C00D C 0.1290(7) 0.7399(9) 0.2713(4) 0.049(2) Uani 1 1 d . . . . .
C00E C 0.2887(7) 0.5345(9) 0.0897(4) 0.048(2) Uani 1 1 d . . . . .
C00F C 0.2817(6) 0.4189(8) 0.3810(4) 0.0417(19) Uani 1 1 d . . . . .
C00G C 0.0965(7) 0.6022(9) 0.0891(4) 0.048(2) Uani 1 1 d . . . . .
C00H C 0.3882(7) 0.3763(9) 0.4146(4) 0.055(2) Uani 1 1 d . . . . .
C00I C 0.2196(7) 0.1799(8) 0.2946(4) 0.055(2) Uani 1 1 d . . . . .
H00D H 0.280235 0.123432 0.287113 0.083 Uiso 1 1 calc R U . . .
H00E H 0.149854 0.139644 0.270730 0.083 Uiso 1 1 calc R U . . .
H00F H 0.222188 0.179982 0.340334 0.083 Uiso 1 1 calc R U . . .
C00J C 0.2737(9) 0.5915(10) 0.0281(4) 0.064(3) Uani 1 1 d . . . . .
H00J H 0.332050 0.588641 0.007477 0.077 Uiso 1 1 calc R U . . .
C00K C 0.2785(7) 0.8200(9) 0.2088(4) 0.049(2) Uani 1 1 d . . . . .
C00L C 0.0870(8) 0.6577(11) 0.0262(5) 0.074(3) Uani 1 1 d . . . . .
H00L H 0.019876 0.699347 0.003923 0.089 Uiso 1 1 calc R U . . .
C00M C 0.3270(7) 0.7648(10) 0.3485(4) 0.054(2) Uani 1 1 d . . . . .
C00N C 0.1991(7) 0.4480(9) 0.4142(4) 0.053(2) Uani 1 1 d . . . . .
C00O C 0.3994(6) 0.4641(10) 0.1226(4) 0.066(3) Uani 1 1 d . . . . .
H00G H 0.437120 0.521187 0.159219 0.099 Uiso 1 1 calc R U . . .
H00H H 0.445100 0.456835 0.092056 0.099 Uiso 1 1 calc R U . . .
H00I H 0.385711 0.369927 0.137333 0.099 Uiso 1 1 calc R U . . .
C00P C 0.1743(10) 0.6520(12) -0.0032(5) 0.083(3) Uani 1 1 d . . . . .
H00P H 0.165616 0.689756 -0.044867 0.100 Uiso 1 1 calc R U . . .
C00Q C 0.4764(7) 0.3457(11) 0.3786(5) 0.076(3) Uani 1 1 d . . . . .
H00K H 0.451225 0.270246 0.347543 0.113 Uiso 1 1 calc R U . . .
H00M H 0.544134 0.316621 0.409038 0.113 Uiso 1 1 calc R U . . .
H00N H 0.490171 0.430778 0.356175 0.113 Uiso 1 1 calc R U . . .
C00R C 0.0003(6) 0.6017(10) 0.1204(5) 0.070(3) Uani 1 1 d . . . . .
H00O H -0.006080 0.508716 0.138650 0.105 Uiso 1 1 calc R U . . .
H00Q H -0.067439 0.623577 0.088227 0.105 Uiso 1 1 calc R U . . .
H00R H 0.012522 0.672652 0.154336 0.105 Uiso 1 1 calc R U . . .
C00S C 0.0819(7) 0.4934(10) 0.3781(5) 0.071(3) Uani 1 1 d . . . . .
H00S H 0.073918 0.595134 0.382428 0.107 Uiso 1 1 calc R U . . .
H00T H 0.028084 0.444433 0.396208 0.107 Uiso 1 1 calc R U . . .
H00U H 0.069531 0.469147 0.332739 0.107 Uiso 1 1 calc R U . . .
C00T C 0.4099(9) 0.3592(11) 0.4820(5) 0.078(3) Uani 1 1 d . . . . .
H00V H 0.480574 0.329512 0.505021 0.094 Uiso 1 1 calc R U . . .
C00U C 0.3306(11) 0.3848(12) 0.5150(5) 0.090(4) Uani 1 1 d . . . . .
H00W H 0.346901 0.371615 0.559916 0.107 Uiso 1 1 calc R U . . .
C00V C 0.2252(9) 0.4307(11) 0.4816(5) 0.074(3) Uani 1 1 d . . . . .
H00X H 0.171470 0.450166 0.504498 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W001 N002 2.225(6) . ?
W001 N003 2.198(6) . ?
W001 C00B 2.016(9) . ?
W001 C00D 1.997(9) . ?
W001 C00K 1.981(9) . ?
W001 C00M 1.962(9) . ?
N002 C006 1.305(9) . ?
N002 C00F 1.464(9) . ?
N003 C005 1.301(9) . ?
N003 C00C 1.453(9) . ?
O004 C00B 1.153(9) . ?
C005 C006 1.490(10) . ?
C005 C008 1.500(10) . ?
C006 C00I 1.492(9) . ?
O007 C00D 1.167(9) . ?
C008 H00A 0.9600 . ?
C008 H00B 0.9600 . ?
C008 H00C 0.9600 . ?
O009 C00K 1.172(9) . ?
O00A C00M 1.182(9) . ?
C00C C00E 1.408(10) . ?
C00C C00G 1.395(10) . ?
C00E C00J 1.377(11) . ?
C00E C00O 1.520(10) . ?
C00F C00H 1.388(10) . ?
C00F C00N 1.400(10) . ?
C00G C00L 1.406(12) . ?
C00G C00R 1.496(11) . ?
C00H C00Q 1.503(12) . ?
C00H C00T 1.394(12) . ?
C00I H00D 0.9600 . ?
C00I H00E 0.9600 . ?
C00I H00F 0.9600 . ?
C00J H00J 0.9300 . ?
C00J C00P 1.364(13) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.372(12) . ?
C00N C00S 1.520(11) . ?
C00N C00V 1.393(11) . ?
C00O H00G 0.9600 . ?
C00O H00H 0.9600 . ?
C00O H00I 0.9600 . ?
C00P H00P 0.9300 . ?
C00Q H00K 0.9600 . ?
C00Q H00M 0.9600 . ?
C00Q H00N 0.9600 . ?
C00R H00O 0.9600 . ?
C00R H00Q 0.9600 . ?
C00R H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?
C00S H00U 0.9600 . ?
C00T H00V 0.9300 . ?
C00T C00U 1.356(13) . ?
C00U H00W 0.9300 . ?
C00U C00V 1.385(13) . ?
C00V H00X 0.9300 . ?

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
N003 W001 N002 71.1(2) . . ?
C00B W001 N002 97.8(3) . . ?
C00B W001 N003 96.8(3) . . ?
C00D W001 N002 98.7(3) . . ?
C00D W001 N003 100.1(3) . . ?
C00D W001 C00B 159.5(4) . . ?
C00K W001 N002 165.9(3) . . ?
C00K W001 N003 94.9(3) . . ?
C00K W001 C00B 84.2(3) . . ?
C00K W001 C00D 82.8(3) . . ?
C00M W001 N002 98.8(3) . . ?
C00M W001 N003 169.8(3) . . ?
C00M W001 C00B 83.6(3) . . ?
C00M W001 C00D 81.8(3) . . ?
C00M W001 C00K 95.3(3) . . ?
C006 N002 W001 119.7(5) . . ?
C006 N002 C00F 118.3(6) . . ?
C00F N002 W001 121.9(5) . . ?
C005 N003 W001 120.2(5) . . ?
C005 N003 C00C 119.7(6) . . ?
C00C N003 W001 120.1(4) . . ?
N003 C005 C006 115.1(7) . . ?
N003 C005 C008 123.9(7) . . ?
C006 C005 C008 121.0(7) . . ?
N002 C006 C005 113.9(7) . . ?
N002 C006 C00I 125.3(7) . . ?
C005 C006 C00I 120.8(7) . . ?
C005 C008 H00A 109.5 . . ?
C005 C008 H00B 109.5 . . ?
C005 C008 H00C 109.5 . . ?
H00A C008 H00B 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
O004 C00B W001 170.2(8) . . ?
C00E C00C N003 118.5(6) . . ?
C00G C00C N003 119.5(7) . . ?
C00G C00C C00E 122.0(7) . . ?
O007 C00D W001 168.6(7) . . ?
C00C C00E C00O 121.9(7) . . ?
C00J C00E C00C 118.3(8) . . ?
C00J C00E C00O 119.8(8) . . ?
C00H C00F N002 119.6(7) . . ?
C00H C00F C00N 120.9(8) . . ?
C00N C00F N002 119.4(7) . . ?
C00C C00G C00L 116.4(8) . . ?
C00C C00G C00R 121.6(8) . . ?
C00L C00G C00R 122.0(8) . . ?
C00F C00H C00Q 120.5(8) . . ?
C00F C00H C00T 118.3(9) . . ?
C00T C00H C00Q 121.2(8) . . ?
C006 C00I H00D 109.5 . . ?
C006 C00I H00E 109.5 . . ?
C006 C00I H00F 109.5 . . ?
H00D C00I H00E 109.5 . . ?
H00D C00I H00F 109.5 . . ?
H00E C00I H00F 109.5 . . ?
C00E C00J H00J 119.5 . . ?
C00P C00J C00E 120.9(9) . . ?
C00P C00J H00J 119.5 . . ?
O009 C00K W001 176.3(7) . . ?
C00G C00L H00L 119.2 . . ?
C00P C00L C00G 121.6(9) . . ?
C00P C00L H00L 119.2 . . ?
O00A C00M W001 178.9(8) . . ?
C00F C00N C00S 121.5(8) . . ?
C00V C00N C00F 118.6(8) . . ?
C00V C00N C00S 119.9(8) . . ?
C00E C00O H00G 109.5 . . ?
C00E C00O H00H 109.5 . . ?
C00E C00O H00I 109.5 . . ?
H00G C00O H00H 109.5 . . ?
H00G C00O H00I 109.5 . . ?
H00H C00O H00I 109.5 . . ?
C00J C00P C00L 120.6(9) . . ?
C00J C00P H00P 119.7 . . ?
C00L C00P H00P 119.7 . . ?
C00H C00Q H00K 109.5 . . ?
C00H C00Q H00M 109.5 . . ?
C00H C00Q H00N 109.5 . . ?
H00K C00Q H00M 109.5 . . ?
H00K C00Q H00N 109.5 . . ?
H00M C00Q H00N 109.5 . . ?
C00G C00R H00O 109.5 . . ?
C00G C00R H00Q 109.5 . . ?
C00G C00R H00R 109.5 . . ?
H00O C00R H00Q 109.5 . . ?
H00O C00R H00R 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
C00N C00S H00S 109.5 . . ?
C00N C00S H00T 109.5 . . ?
C00N C00S H00U 109.5 . . ?
H00S C00S H00T 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C00H C00T H00V 119.2 . . ?
C00U C00T C00H 121.7(10) . . ?
C00U C00T H00V 119.2 . . ?
C00T C00U H00W 120.0 . . ?
C00T C00U C00V 119.9(9) . . ?
C00V C00U H00W 120.0 . . ?
C00N C00V H00X 119.7 . . ?
C00U C00V C00N 120.5(9) . . ?
C00U C00V H00X 119.7 . . ?

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
W001 N002 C006 C005 -3.8(8) . . . . ?
W001 N002 C006 C00I 176.9(5) . . . . ?
W001 N002 C00F C00H -91.9(8) . . . . ?
W001 N002 C00F C00N 84.8(8) . . . . ?
W001 N003 C005 C006 0.6(8) . . . . ?
W001 N003 C005 C008 -179.2(5) . . . . ?
W001 N003 C00C C00E 92.1(7) . . . . ?
W001 N003 C00C C00G -85.7(7) . . . . ?
N002 C00F C00H C00Q -3.2(12) . . . . ?
N002 C00F C00H C00T 178.4(8) . . . . ?
N002 C00F C00N C00S 3.9(11) . . . . ?
N002 C00F C00N C00V -177.9(8) . . . . ?
N003 C005 C006 N002 2.1(9) . . . . ?
N003 C005 C006 C00I -178.6(6) . . . . ?
N003 C00C C00E C00J -173.4(7) . . . . ?
N003 C00C C00E C00O 5.9(11) . . . . ?
N003 C00C C00G C00L 173.7(7) . . . . ?
N003 C00C C00G C00R -7.4(11) . . . . ?
C005 N003 C00C C00E -86.7(8) . . . . ?
C005 N003 C00C C00G 95.5(9) . . . . ?
C006 N002 C00F C00H 84.4(9) . . . . ?
C006 N002 C00F C00N -98.9(8) . . . . ?
C008 C005 C006 N002 -178.1(6) . . . . ?
C008 C005 C006 C00I 1.2(10) . . . . ?
C00C N003 C005 C006 179.4(6) . . . . ?
C00C N003 C005 C008 -0.3(10) . . . . ?
C00C C00E C00J C00P -2.3(14) . . . . ?
C00C C00G C00L C00P 1.8(13) . . . . ?
C00E C00C C00G C00L -4.0(12) . . . . ?
C00E C00C C00G C00R 174.9(7) . . . . ?
C00E C00J C00P C00L 0.1(16) . . . . ?
C00F N002 C006 C005 179.8(6) . . . . ?
C00F N002 C006 C00I 0.5(11) . . . . ?
C00F C00H C00T C00U -0.8(14) . . . . ?
C00F C00N C00V C00U -0.4(14) . . . . ?
C00G C00C C00E C00J 4.3(12) . . . . ?
C00G C00C C00E C00O -176.3(7) . . . . ?
C00G C00L C00P C00J 0.1(16) . . . . ?
C00H C00F C00N C00S -179.4(8) . . . . ?
C00H C00F C00N C00V -1.2(12) . . . . ?
C00H C00T C00U C00V -0.7(16) . . . . ?
C00N C00F C00H C00Q -179.8(8) . . . . ?
C00N C00F C00H C00T 1.8(12) . . . . ?
C00O C00E C00J C00P 178.4(9) . . . . ?
C00Q C00H C00T C00U -179.2(10) . . . . ?
C00R C00G C00L C00P -177.1(9) . . . . ?
C00S C00N C00V C00U 177.8(9) . . . . ?
C00T C00U C00V C00N 1.4(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ywa_3_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2463727'
loop_
_audit_author_name
_audit_author_address
Wtwo
;JiangSuUniversity of science and technology
China
;
_audit_update_record             
;
2025-06-12 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H43 N3 O4 W, 2(C2 H3 N)'
_chemical_formula_sum            'C41 H49 N5 O4 W'
_chemical_formula_weight         859.70
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1010(3)
_cell_length_b                   10.3729(2)
_cell_length_c                   28.2822(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.9630(10)
_cell_angle_gamma                90
_cell_volume                     4114.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.439
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32151
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8160
_reflns_number_total             9437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+4.5636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C3(H3), C11(H11), C31(H31), C28(H28)
1.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C17(H17), C25(H25), C16(H16), C18(H18), C26(H26), C5(H5), C7(H7),
 C6(H6)
1.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C10(H10A,H10B,H10C), C32(H32A,
 H32B,H32C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.29883(2) 0.37186(2) 0.12674(2) 0.03024(4) Uani 1 1 d . . . . .
N2 N 0.26619(18) 0.1634(2) 0.14427(8) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.26538(18) 0.3656(2) 0.20165(8) 0.0321(5) Uani 1 1 d . . . . .
N1 N 0.2177(2) 0.0491(3) 0.03336(9) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.3563(2) 0.3783(3) 0.02348(9) 0.0724(8) Uani 1 1 d . . . . .
O4 O 0.0934(2) 0.4346(3) 0.07496(11) 0.0761(9) Uani 1 1 d . . . . .
O2 O 0.5200(2) 0.3237(3) 0.14141(11) 0.0666(8) Uani 1 1 d . . . . .
O1 O 0.3419(3) 0.6656(2) 0.12781(12) 0.0767(9) Uani 1 1 d . . . . .
C13 C 0.2862(2) 0.0698(3) 0.06500(11) 0.0365(7) Uani 1 1 d . . . . .
C20 C 0.2448(2) 0.2578(3) 0.22032(10) 0.0360(7) Uani 1 1 d . . . . .
C19 C 0.2459(2) 0.1431(3) 0.19001(10) 0.0333(6) Uani 1 1 d . . . . .
C22 C 0.2653(3) 0.4822(3) 0.23033(11) 0.0369(7) Uani 1 1 d . . . . .
C35 C 0.4397(3) 0.3402(3) 0.14025(12) 0.0395(7) Uani 1 1 d . . . . .
C37 C 0.1643(3) 0.4090(3) 0.09654(12) 0.0450(8) Uani 1 1 d . . . . .
C9 C 0.2328(3) 0.0418(3) -0.01606(12) 0.0472(9) Uani 1 1 d . . . . .
C24 C 0.1827(3) 0.6619(3) 0.25976(12) 0.0509(9) Uani 1 1 d . . . . .
H24 H 0.126941 0.708439 0.261840 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1804(3) 0.5508(3) 0.23139(11) 0.0414(8) Uani 1 1 d . . . . .
C36 C 0.3316(2) 0.3728(3) 0.06123(11) 0.0422(7) Uani 1 1 d . . . . .
C17 C 0.2239(3) -0.0818(3) 0.17703(13) 0.0568(11) Uani 1 1 d . . . . .
H17 H 0.211202 -0.163960 0.187993 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2756(3) -0.0672(4) -0.03405(13) 0.0571(10) Uani 1 1 d . . . . .
C27 C 0.3507(3) 0.5221(3) 0.25523(11) 0.0441(8) Uani 1 1 d . . . . .
C25 C 0.2660(4) 0.7027(4) 0.28447(13) 0.0598(11) Uani 1 1 d . . . . .
H25 H 0.266568 0.776866 0.302991 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2617(2) 0.0597(3) 0.11533(11) 0.0348(7) Uani 1 1 d . . . . .
C14 C 0.3896(3) 0.0813(4) 0.05813(15) 0.0552(10) Uani 1 1 d . . . . .
H14A H 0.420059 -0.000847 0.063709 0.083 Uiso 1 1 calc R U . . .
H14B H 0.419142 0.143503 0.080074 0.083 Uiso 1 1 calc R U . . .
H14C H 0.395920 0.108655 0.026179 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1507(4) 0.3802(5) -0.04872(18) 0.0828(14) Uani 1 1 d . . . . .
H12A H 0.216281 0.405620 -0.042811 0.124 Uiso 1 1 calc R U . . .
H12B H 0.111207 0.442605 -0.035078 0.124 Uiso 1 1 calc R U . . .
H12C H 0.133000 0.375249 -0.082379 0.124 Uiso 1 1 calc R U . . .
C34 C 0.3247(3) 0.5563(3) 0.12740(13) 0.0456(8) Uani 1 1 d . . . . .
C21 C 0.2202(3) 0.2421(4) 0.27020(12) 0.0606(11) Uani 1 1 d . . . . .
H21A H 0.221536 0.324767 0.285525 0.091 Uiso 1 1 calc R U . . .
H21B H 0.265806 0.186000 0.287328 0.091 Uiso 1 1 calc R U . . .
H21C H 0.157629 0.205526 0.269743 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3038(3) -0.1833(4) -0.00313(15) 0.0596(11) Uani 1 1 d . . . . .
H3 H 0.317340 -0.151974 0.029564 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2401(3) -0.0620(3) 0.13042(13) 0.0509(9) Uani 1 1 d . . . . .
H16 H 0.236573 -0.130658 0.109169 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2268(3) 0.0219(3) 0.20667(12) 0.0443(8) Uani 1 1 d . . . . .
H18 H 0.215770 0.010976 0.238280 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1372(3) 0.2494(4) -0.02644(15) 0.0626(11) Uani 1 1 d . . . . .
H11 H 0.156990 0.256737 0.007707 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0862(3) 0.5101(4) 0.20432(14) 0.0528(9) Uani 1 1 d . . . . .
H31 H 0.098747 0.434155 0.185300 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1943(3) 0.1424(4) -0.04572(13) 0.0567(10) Uani 1 1 d . . . . .
C26 C 0.3487(3) 0.6345(4) 0.28192(13) 0.0584(10) Uani 1 1 d . . . . .
H26 H 0.404932 0.664157 0.298481 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4765(4) 0.3968(5) 0.30540(17) 0.0906(17) Uani 1 1 d . . . . .
H29A H 0.535376 0.350682 0.304535 0.136 Uiso 1 1 calc R U . . .
H29B H 0.429034 0.339844 0.315636 0.136 Uiso 1 1 calc R U . . .
H29C H 0.486133 0.467627 0.327214 0.136 Uiso 1 1 calc R U . . .
C33 C 0.0473(4) 0.6154(5) 0.17016(19) 0.0869(16) Uani 1 1 d . . . . .
H33A H 0.031668 0.689932 0.187906 0.130 Uiso 1 1 calc R U . . .
H33B H -0.009017 0.584625 0.151539 0.130 Uiso 1 1 calc R U . . .
H33C H 0.094516 0.637888 0.149486 0.130 Uiso 1 1 calc R U . . .
C28 C 0.4431(3) 0.4482(4) 0.25558(14) 0.0552(10) Uani 1 1 d . . . . .
H28 H 0.431373 0.373843 0.234399 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2839(5) -0.0687(5) -0.08256(16) 0.0867(17) Uani 1 1 d . . . . .
H5 H 0.312644 -0.139095 -0.095657 0.104 Uiso 1 1 calc R U . . .
C7 C 0.2063(4) 0.1350(5) -0.09377(15) 0.0813(15) Uani 1 1 d . . . . .
H7 H 0.183872 0.201135 -0.114136 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2511(5) 0.0303(5) -0.11144(17) 0.0962(19) Uani 1 1 d . . . . .
H6 H 0.259121 0.027034 -0.143645 0.115 Uiso 1 1 calc R U . . .
C30 C 0.5209(3) 0.5291(5) 0.23688(19) 0.0824(15) Uani 1 1 d . . . . .
H30A H 0.535108 0.601499 0.257527 0.124 Uiso 1 1 calc R U . . .
H30B H 0.499469 0.559234 0.205483 0.124 Uiso 1 1 calc R U . . .
H30C H 0.577185 0.477596 0.235790 0.124 Uiso 1 1 calc R U . . .
C10 C 0.0321(4) 0.2151(6) -0.0325(2) 0.110(2) Uani 1 1 d . . . . .
H10A H -0.003587 0.281293 -0.018618 0.165 Uiso 1 1 calc R U . . .
H10B H 0.022683 0.134395 -0.017091 0.165 Uiso 1 1 calc R U . . .
H10C H 0.010779 0.207842 -0.065790 0.165 Uiso 1 1 calc R U . . .
C32 C 0.0123(4) 0.4712(5) 0.2380(2) 0.0897(17) Uani 1 1 d . . . . .
H32A H 0.036564 0.400563 0.257567 0.135 Uiso 1 1 calc R U . . .
H32B H -0.045771 0.445615 0.219651 0.135 Uiso 1 1 calc R U . . .
H32C H -0.000104 0.543216 0.257768 0.135 Uiso 1 1 calc R U . . .
C2 C 0.2219(5) -0.2777(6) -0.0035(3) 0.134(3) Uani 1 1 d . . . . .
H2A H 0.168752 -0.236490 0.008873 0.200 Uiso 1 1 calc R U . . .
H2B H 0.241555 -0.350817 0.015946 0.200 Uiso 1 1 calc R U . . .
H2C H 0.203555 -0.305775 -0.035464 0.200 Uiso 1 1 calc R U . . .
C1 C 0.3911(5) -0.2511(7) -0.0156(3) 0.135(3) Uani 1 1 d . . . . .
H1A H 0.378182 -0.291227 -0.046204 0.203 Uiso 1 1 calc R U . . .
H1B H 0.409319 -0.315762 0.007879 0.203 Uiso 1 1 calc R U . . .
H1C H 0.442030 -0.190050 -0.016571 0.203 Uiso 1 1 calc R U . . .
N4 N 0.0243(4) 0.2008(6) 0.1703(2) 0.1104(17) Uani 1 1 d . . . . .
C38 C 0.0026(4) 0.1691(6) 0.1341(2) 0.0953(19) Uani 1 1 d . . . . .
C39 C -0.0107(6) 0.1150(10) 0.0872(3) 0.195(5) Uani 1 1 d . . . . .
H39A H 0.039000 0.144858 0.069108 0.292 Uiso 1 1 calc R U . . .
H39B H -0.071473 0.141358 0.071737 0.292 Uiso 1 1 calc R U . . .
H39C H -0.008491 0.022684 0.089231 0.292 Uiso 1 1 calc R U . . .
N5 N 0.7168(6) 0.5121(7) 0.1478(2) 0.135(3) Uani 1 1 d . . . . .
C40 C 0.6583(6) 0.5551(7) 0.1224(2) 0.101(2) Uani 1 1 d . . . . .
C41 C 0.5858(6) 0.6126(7) 0.0901(2) 0.128(3) Uani 1 1 d . . . . .
H41A H 0.608741 0.621751 0.059424 0.192 Uiso 1 1 calc R U . . .
H41B H 0.569981 0.695981 0.101709 0.192 Uiso 1 1 calc R U . . .
H41C H 0.530148 0.558836 0.087307 0.192 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.276(2) . ?
W1 N3 2.219(2) . ?
W1 C35 2.011(4) . ?
W1 C37 2.035(4) . ?
W1 C36 1.956(3) . ?
W1 C34 1.947(3) . ?
N2 C19 1.370(4) . ?
N2 C15 1.349(4) . ?
N3 C20 1.282(4) . ?
N3 C22 1.457(4) . ?
N1 C13 1.265(4) . ?
N1 C9 1.438(4) . ?
O3 C36 1.158(4) . ?
O4 C37 1.147(4) . ?
O2 C35 1.142(4) . ?
O1 C34 1.159(4) . ?
C13 C15 1.503(4) . ?
C13 C14 1.495(5) . ?
C20 C19 1.467(4) . ?
C20 C21 1.496(4) . ?
C19 C18 1.379(4) . ?
C22 C23 1.395(5) . ?
C22 C27 1.393(5) . ?
C9 C4 1.401(5) . ?
C9 C8 1.412(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.403(4) . ?
C24 C25 1.370(6) . ?
C23 C31 1.522(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.377(5) . ?
C17 C18 1.362(5) . ?
C4 C3 1.517(6) . ?
C4 C5 1.389(6) . ?
C27 C26 1.390(5) . ?
C27 C28 1.511(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(6) . ?
C15 C16 1.377(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.516(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 H3 0.9800 . ?
C3 C2 1.513(7) . ?
C3 C1 1.492(7) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9800 . ?
C11 C8 1.506(6) . ?
C11 C10 1.516(7) . ?
C31 H31 0.9800 . ?
C31 C33 1.523(6) . ?
C31 C32 1.537(6) . ?
C8 C7 1.389(5) . ?
C26 H26 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.534(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.518(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(7) . ?
C6 H6 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N4 C38 1.090(7) . ?
C38 C39 1.436(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N5 C40 1.128(9) . ?
C40 C41 1.429(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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
N3 W1 N2 72.33(9) . . ?
C35 W1 N2 91.25(11) . . ?
C35 W1 N3 96.75(12) . . ?
C35 W1 C37 166.02(14) . . ?
C37 W1 N2 94.03(12) . . ?
C37 W1 N3 97.18(12) . . ?
C36 W1 N2 106.52(12) . . ?
C36 W1 N3 178.03(12) . . ?
C36 W1 C35 81.63(14) . . ?
C36 W1 C37 84.46(14) . . ?
C34 W1 N2 166.70(12) . . ?
C34 W1 N3 94.47(12) . . ?
C34 W1 C35 88.73(14) . . ?
C34 W1 C37 89.08(15) . . ?
C34 W1 C36 86.64(15) . . ?
C19 N2 W1 114.71(18) . . ?
C15 N2 W1 128.5(2) . . ?
C15 N2 C19 116.7(2) . . ?
C20 N3 W1 119.9(2) . . ?
C20 N3 C22 118.8(2) . . ?
C22 N3 W1 121.33(18) . . ?
C13 N1 C9 121.1(3) . . ?
N1 C13 C15 115.1(3) . . ?
N1 C13 C14 127.2(3) . . ?
C14 C13 C15 116.9(3) . . ?
N3 C20 C19 116.7(3) . . ?
N3 C20 C21 124.6(3) . . ?
C19 C20 C21 118.7(3) . . ?
N2 C19 C20 116.3(2) . . ?
N2 C19 C18 122.0(3) . . ?
C18 C19 C20 121.7(3) . . ?
C23 C22 N3 119.0(3) . . ?
C27 C22 N3 118.5(3) . . ?
C27 C22 C23 122.4(3) . . ?
O2 C35 W1 170.7(3) . . ?
O4 C37 W1 172.0(3) . . ?
C4 C9 N1 120.6(3) . . ?
C4 C9 C8 122.3(3) . . ?
C8 C9 N1 116.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(4) . . ?
C22 C23 C24 117.5(3) . . ?
C22 C23 C31 123.6(3) . . ?
C24 C23 C31 118.9(3) . . ?
O3 C36 W1 175.5(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C18 C17 C16 118.3(3) . . ?
C9 C4 C3 121.9(3) . . ?
C5 C4 C9 116.9(4) . . ?
C5 C4 C3 121.1(4) . . ?
C22 C27 C28 123.5(3) . . ?
C26 C27 C22 117.3(4) . . ?
C26 C27 C28 119.2(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
N2 C15 C13 121.2(3) . . ?
N2 C15 C16 122.8(3) . . ?
C16 C15 C13 115.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
O1 C34 W1 178.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 H3 107.1 . . ?
C2 C3 C4 110.9(4) . . ?
C2 C3 H3 107.1 . . ?
C1 C3 C4 114.3(4) . . ?
C1 C3 H3 107.1 . . ?
C1 C3 C2 109.9(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C10 109.0(4) . . ?
C8 C11 C12 114.5(4) . . ?
C8 C11 H11 107.8 . . ?
C8 C11 C10 109.8(4) . . ?
C10 C11 H11 107.8 . . ?
C23 C31 H31 107.6 . . ?
C23 C31 C33 111.0(3) . . ?
C23 C31 C32 111.9(4) . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 111.0(4) . . ?
C32 C31 H31 107.6 . . ?
C9 C8 C11 121.1(3) . . ?
C7 C8 C9 117.5(4) . . ?
C7 C8 C11 121.3(4) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.1 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C28 C29 111.4(4) . . ?
C27 C28 H28 107.7 . . ?
C27 C28 C30 111.8(4) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 C29 110.4(4) . . ?
C30 C28 H28 107.7 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.2 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C38 C39 170.0(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C41 178.4(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
_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 N2 C19 C20 2.0(3) . . . . ?
W1 N2 C19 C18 -178.5(3) . . . . ?
W1 N2 C15 C13 4.5(4) . . . . ?
W1 N2 C15 C16 -179.3(3) . . . . ?
W1 N3 C20 C19 0.6(4) . . . . ?
W1 N3 C20 C21 -179.4(3) . . . . ?
W1 N3 C22 C23 91.6(3) . . . . ?
W1 N3 C22 C27 -87.5(3) . . . . ?
N2 C19 C18 C17 -2.6(5) . . . . ?
N2 C15 C16 C17 -1.2(6) . . . . ?
N3 C20 C19 N2 -1.8(4) . . . . ?
N3 C20 C19 C18 178.7(3) . . . . ?
N3 C22 C23 C24 179.4(3) . . . . ?
N3 C22 C23 C31 0.5(5) . . . . ?
N3 C22 C27 C26 179.3(3) . . . . ?
N3 C22 C27 C28 -2.3(5) . . . . ?
N1 C13 C15 N2 -115.1(3) . . . . ?
N1 C13 C15 C16 68.5(4) . . . . ?
N1 C9 C4 C3 2.6(6) . . . . ?
N1 C9 C4 C5 177.4(4) . . . . ?
N1 C9 C8 C11 -2.0(5) . . . . ?
N1 C9 C8 C7 -178.4(4) . . . . ?
C13 N1 C9 C4 74.6(5) . . . . ?
C13 N1 C9 C8 -111.5(4) . . . . ?
C13 C15 C16 C17 175.1(4) . . . . ?
C20 N3 C22 C23 -87.8(4) . . . . ?
C20 N3 C22 C27 93.1(4) . . . . ?
C20 C19 C18 C17 176.9(4) . . . . ?
C19 N2 C15 C13 -177.6(3) . . . . ?
C19 N2 C15 C16 -1.5(5) . . . . ?
C22 N3 C20 C19 180.0(3) . . . . ?
C22 N3 C20 C21 0.0(5) . . . . ?
C22 C23 C31 C33 -121.6(4) . . . . ?
C22 C23 C31 C32 113.8(4) . . . . ?
C22 C27 C26 C25 1.1(5) . . . . ?
C22 C27 C28 C29 -114.9(4) . . . . ?
C22 C27 C28 C30 121.2(4) . . . . ?
C9 N1 C13 C15 -173.3(3) . . . . ?
C9 N1 C13 C14 -4.0(5) . . . . ?
C9 C4 C3 C2 88.5(6) . . . . ?
C9 C4 C3 C1 -146.6(5) . . . . ?
C9 C4 C5 C6 -0.7(8) . . . . ?
C9 C8 C7 C6 2.4(7) . . . . ?
C24 C23 C31 C33 59.6(5) . . . . ?
C24 C23 C31 C32 -65.1(5) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C23 C22 C27 C26 0.3(5) . . . . ?
C23 C22 C27 C28 178.6(3) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C4 C9 C8 C11 171.7(4) . . . . ?
C4 C9 C8 C7 -4.7(6) . . . . ?
C4 C5 C6 C7 -1.5(10) . . . . ?
C27 C22 C23 C24 -1.6(5) . . . . ?
C27 C22 C23 C31 179.6(3) . . . . ?
C25 C24 C23 C22 1.6(5) . . . . ?
C25 C24 C23 C31 -179.5(3) . . . . ?
C15 N2 C19 C20 -176.1(3) . . . . ?
C15 N2 C19 C18 3.4(5) . . . . ?
C14 C13 C15 N2 74.5(4) . . . . ?
C14 C13 C15 C16 -101.9(4) . . . . ?
C12 C11 C8 C9 144.8(4) . . . . ?
C12 C11 C8 C7 -38.9(6) . . . . ?
C21 C20 C19 N2 178.2(3) . . . . ?
C21 C20 C19 C18 -1.3(5) . . . . ?
C3 C4 C5 C6 174.1(5) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C18 C17 C16 C15 2.1(6) . . . . ?
C11 C8 C7 C6 -174.0(5) . . . . ?
C8 C9 C4 C3 -170.9(4) . . . . ?
C8 C9 C4 C5 3.9(6) . . . . ?
C8 C7 C6 C5 0.6(9) . . . . ?
C26 C27 C28 C29 63.4(5) . . . . ?
C26 C27 C28 C30 -60.5(5) . . . . ?
C28 C27 C26 C25 -177.4(4) . . . . ?
C5 C4 C3 C2 -86.0(6) . . . . ?
C5 C4 C3 C1 38.9(7) . . . . ?
C10 C11 C8 C9 -92.2(5) . . . . ?
C10 C11 C8 C7 84.1(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
